USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 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+ 141:sc= -0.0223 (180deg=-0.296) USER MOD Single : A 3 GLN : amide:sc= -0.0224 K(o=-0.022,f=-2.9!) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc=-0.00346 (180deg=-0.127) USER MOD Single : A 11 SER OG : rot -36:sc= 0.0394 USER MOD Single : A 14 LYS NZ :NH3+ 170:sc=-0.00686 (180deg=-0.142) USER MOD Single : A 19 LYS NZ :NH3+ -150:sc= -1.75! (180deg=-3.67!) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc=-0.00887 (180deg=-0.158) USER MOD Single : A 29 ASN : amide:sc= -0.348 K(o=-0.35,f=-1.7) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.109 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.739 X(o=-0.74,f=-0.89) USER MOD Single : A 40 CYS SG : rot 33:sc= 0.00174 USER MOD Single : A 41 HIS : no HD1:sc= -1.04 X(o=-1,f=-1.5) USER MOD Single : A 45 ASN : amide:sc= -0.815 K(o=-0.81,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.419 14.357 8.930 1.00 0.00 N ATOM 2 CA ARG A 1 1.448 13.393 9.379 1.00 0.00 C ATOM 3 C ARG A 1 2.805 14.083 9.473 1.00 0.00 C ATOM 4 O ARG A 1 3.111 14.989 8.700 1.00 0.00 O ATOM 5 CB ARG A 1 1.503 12.191 8.432 1.00 0.00 C ATOM 6 CG ARG A 1 1.755 12.544 6.977 1.00 0.00 C ATOM 7 CD ARG A 1 1.601 11.323 6.083 1.00 0.00 C ATOM 8 NE ARG A 1 0.226 10.813 6.089 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.100 9.519 6.152 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.842 8.588 6.268 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.379 9.158 6.121 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.234 13.886 8.272 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.112 14.707 9.753 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.879 15.156 8.449 1.00 0.00 H new ATOM 0 HA ARG A 1 1.183 13.026 10.370 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.288 11.515 8.770 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.562 11.646 8.502 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.057 13.320 6.662 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.759 12.954 6.868 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.889 11.580 5.064 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.281 10.539 6.418 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.533 11.493 6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.824 8.859 6.310 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.582 7.603 6.315 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.108 9.868 6.049 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.632 8.171 6.169 1.00 0.00 H new ATOM 27 N VAL A 2 3.604 13.645 10.440 1.00 0.00 N ATOM 28 CA VAL A 2 4.842 14.328 10.809 1.00 0.00 C ATOM 29 C VAL A 2 5.949 14.128 9.775 1.00 0.00 C ATOM 30 O VAL A 2 6.764 15.023 9.558 1.00 0.00 O ATOM 31 CB VAL A 2 5.344 13.850 12.192 1.00 0.00 C ATOM 32 CG1 VAL A 2 6.576 14.634 12.630 1.00 0.00 C ATOM 33 CG2 VAL A 2 4.239 13.967 13.231 1.00 0.00 C ATOM 0 H VAL A 2 3.413 12.808 10.990 1.00 0.00 H new ATOM 0 HA VAL A 2 4.606 15.391 10.850 1.00 0.00 H new ATOM 0 HB VAL A 2 5.627 12.801 12.103 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.907 14.277 13.605 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.375 14.493 11.902 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.328 15.693 12.697 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.611 13.626 14.197 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.923 15.007 13.310 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.391 13.352 12.931 1.00 0.00 H new ATOM 43 N GLN A 3 5.985 12.964 9.140 1.00 0.00 N ATOM 44 CA GLN A 3 7.032 12.675 8.168 1.00 0.00 C ATOM 45 C GLN A 3 6.727 13.359 6.839 1.00 0.00 C ATOM 46 O GLN A 3 5.828 12.948 6.104 1.00 0.00 O ATOM 47 CB GLN A 3 7.178 11.161 7.984 1.00 0.00 C ATOM 48 CG GLN A 3 8.276 10.749 7.014 1.00 0.00 C ATOM 49 CD GLN A 3 9.629 11.331 7.371 1.00 0.00 C ATOM 50 OE1 GLN A 3 9.988 12.414 6.911 1.00 0.00 O ATOM 51 NE2 GLN A 3 10.387 10.619 8.188 1.00 0.00 N ATOM 0 H GLN A 3 5.310 12.212 9.278 1.00 0.00 H new ATOM 0 HA GLN A 3 7.978 13.068 8.541 1.00 0.00 H new ATOM 0 HB2 GLN A 3 7.378 10.707 8.954 1.00 0.00 H new ATOM 0 HB3 GLN A 3 6.229 10.757 7.632 1.00 0.00 H new ATOM 0 HG2 GLN A 3 8.348 9.662 6.995 1.00 0.00 H new ATOM 0 HG3 GLN A 3 8.003 11.068 6.008 1.00 0.00 H new ATOM 0 HE21 GLN A 3 10.051 9.725 8.547 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.308 10.963 8.459 1.00 0.00 H new ATOM 60 N GLY A 4 7.495 14.398 6.537 1.00 0.00 N ATOM 61 CA GLY A 4 7.280 15.161 5.326 1.00 0.00 C ATOM 62 C GLY A 4 7.757 14.430 4.094 1.00 0.00 C ATOM 63 O GLY A 4 7.135 14.515 3.038 1.00 0.00 O ATOM 0 H GLY A 4 8.268 14.727 7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.218 15.385 5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.801 16.115 5.404 1.00 0.00 H new ATOM 67 N ARG A 5 8.853 13.694 4.236 1.00 0.00 N ATOM 68 CA ARG A 5 9.409 12.919 3.135 1.00 0.00 C ATOM 69 C ARG A 5 8.376 11.921 2.611 1.00 0.00 C ATOM 70 O ARG A 5 8.328 11.626 1.417 1.00 0.00 O ATOM 71 CB ARG A 5 10.694 12.211 3.595 1.00 0.00 C ATOM 72 CG ARG A 5 11.364 11.347 2.532 1.00 0.00 C ATOM 73 CD ARG A 5 10.874 9.907 2.583 1.00 0.00 C ATOM 74 NE ARG A 5 11.147 9.288 3.881 1.00 0.00 N ATOM 75 CZ ARG A 5 10.580 8.161 4.307 1.00 0.00 C ATOM 76 NH1 ARG A 5 9.700 7.526 3.545 1.00 0.00 N ATOM 77 NH2 ARG A 5 10.894 7.673 5.501 1.00 0.00 N ATOM 0 H ARG A 5 9.376 13.618 5.108 1.00 0.00 H new ATOM 0 HA ARG A 5 9.664 13.589 2.314 1.00 0.00 H new ATOM 0 HB2 ARG A 5 11.406 12.964 3.933 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.459 11.586 4.456 1.00 0.00 H new ATOM 0 HG2 ARG A 5 11.164 11.764 1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 5 12.444 11.369 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.802 9.880 2.385 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.358 9.330 1.795 1.00 0.00 H new ATOM 0 HE ARG A 5 11.814 9.750 4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.455 7.901 2.628 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.268 6.663 3.875 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.568 8.161 6.090 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.461 6.810 5.829 1.00 0.00 H new ATOM 91 N TRP A 6 7.536 11.422 3.507 1.00 0.00 N ATOM 92 CA TRP A 6 6.487 10.493 3.121 1.00 0.00 C ATOM 93 C TRP A 6 5.254 11.270 2.665 1.00 0.00 C ATOM 94 O TRP A 6 4.518 10.830 1.783 1.00 0.00 O ATOM 95 CB TRP A 6 6.133 9.569 4.288 1.00 0.00 C ATOM 96 CG TRP A 6 5.596 8.237 3.856 1.00 0.00 C ATOM 97 CD1 TRP A 6 6.320 7.099 3.657 1.00 0.00 C ATOM 98 CD2 TRP A 6 4.232 7.902 3.564 1.00 0.00 C ATOM 99 NE1 TRP A 6 5.495 6.077 3.259 1.00 0.00 N ATOM 100 CE2 TRP A 6 4.208 6.543 3.196 1.00 0.00 C ATOM 101 CE3 TRP A 6 3.032 8.615 3.579 1.00 0.00 C ATOM 102 CZ2 TRP A 6 3.031 5.885 2.847 1.00 0.00 C ATOM 103 CZ3 TRP A 6 1.863 7.960 3.233 1.00 0.00 C ATOM 104 CH2 TRP A 6 1.871 6.607 2.871 1.00 0.00 C ATOM 0 H TRP A 6 7.561 11.645 4.502 1.00 0.00 H new ATOM 0 HA TRP A 6 6.846 9.878 2.296 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.022 9.412 4.899 1.00 0.00 H new ATOM 0 HB3 TRP A 6 5.394 10.062 4.920 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.388 7.014 3.793 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.792 5.125 3.045 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.016 9.659 3.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.035 4.842 2.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.929 8.501 3.242 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.942 6.125 2.606 1.00 0.00 H new ATOM 115 N LYS A 7 5.055 12.441 3.262 1.00 0.00 N ATOM 116 CA LYS A 7 3.929 13.302 2.920 1.00 0.00 C ATOM 117 C LYS A 7 4.019 13.760 1.466 1.00 0.00 C ATOM 118 O LYS A 7 2.998 13.944 0.805 1.00 0.00 O ATOM 119 CB LYS A 7 3.879 14.512 3.860 1.00 0.00 C ATOM 120 CG LYS A 7 2.690 15.433 3.628 1.00 0.00 C ATOM 121 CD LYS A 7 1.366 14.705 3.812 1.00 0.00 C ATOM 122 CE LYS A 7 0.184 15.651 3.659 1.00 0.00 C ATOM 123 NZ LYS A 7 0.130 16.265 2.306 1.00 0.00 N ATOM 0 H LYS A 7 5.663 12.817 3.989 1.00 0.00 H new ATOM 0 HA LYS A 7 3.010 12.728 3.040 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.854 14.157 4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.798 15.087 3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.741 16.274 4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.741 15.845 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.287 13.901 3.080 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.338 14.242 4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.742 15.107 3.847 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.250 16.437 4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.774 16.765 2.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.915 16.939 2.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.211 15.521 1.584 1.00 0.00 H new ATOM 137 N VAL A 8 5.243 13.943 0.976 1.00 0.00 N ATOM 138 CA VAL A 8 5.466 14.241 -0.437 1.00 0.00 C ATOM 139 C VAL A 8 4.840 13.153 -1.300 1.00 0.00 C ATOM 140 O VAL A 8 4.041 13.432 -2.192 1.00 0.00 O ATOM 141 CB VAL A 8 6.971 14.348 -0.773 1.00 0.00 C ATOM 142 CG1 VAL A 8 7.181 14.604 -2.260 1.00 0.00 C ATOM 143 CG2 VAL A 8 7.630 15.441 0.050 1.00 0.00 C ATOM 0 H VAL A 8 6.094 13.890 1.535 1.00 0.00 H new ATOM 0 HA VAL A 8 5.001 15.205 -0.645 1.00 0.00 H new ATOM 0 HB VAL A 8 7.438 13.396 -0.521 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.248 14.675 -2.470 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.752 13.783 -2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.693 15.537 -2.541 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.689 15.499 -0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.153 16.397 -0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.522 15.213 1.110 1.00 0.00 H new ATOM 153 N ARG A 9 5.188 11.911 -0.993 1.00 0.00 N ATOM 154 CA ARG A 9 4.658 10.757 -1.697 1.00 0.00 C ATOM 155 C ARG A 9 3.141 10.680 -1.531 1.00 0.00 C ATOM 156 O ARG A 9 2.416 10.336 -2.465 1.00 0.00 O ATOM 157 CB ARG A 9 5.322 9.489 -1.155 1.00 0.00 C ATOM 158 CG ARG A 9 4.752 8.208 -1.724 1.00 0.00 C ATOM 159 CD ARG A 9 5.357 6.986 -1.052 1.00 0.00 C ATOM 160 NE ARG A 9 4.811 5.741 -1.587 1.00 0.00 N ATOM 161 CZ ARG A 9 4.791 4.586 -0.921 1.00 0.00 C ATOM 162 NH1 ARG A 9 5.298 4.507 0.306 1.00 0.00 N ATOM 163 NH2 ARG A 9 4.277 3.507 -1.495 1.00 0.00 N ATOM 0 H ARG A 9 5.845 11.678 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 9 4.876 10.851 -2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.389 9.528 -1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.218 9.471 -0.070 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.670 8.199 -1.592 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.943 8.168 -2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.438 6.996 -1.188 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.170 7.032 0.021 1.00 0.00 H new ATOM 0 HE ARG A 9 4.421 5.756 -2.529 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.706 5.333 0.744 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.279 3.620 0.809 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.900 3.563 -2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.259 2.621 -0.991 1.00 0.00 H new ATOM 177 N ALA A 10 2.671 11.033 -0.339 1.00 0.00 N ATOM 178 CA ALA A 10 1.246 11.007 -0.027 1.00 0.00 C ATOM 179 C ALA A 10 0.493 12.133 -0.730 1.00 0.00 C ATOM 180 O ALA A 10 -0.734 12.153 -0.740 1.00 0.00 O ATOM 181 CB ALA A 10 1.034 11.090 1.478 1.00 0.00 C ATOM 0 H ALA A 10 3.262 11.343 0.433 1.00 0.00 H new ATOM 0 HA ALA A 10 0.845 10.062 -0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.034 11.070 1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.520 10.242 1.961 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.464 12.018 1.855 1.00 0.00 H new ATOM 187 N SER A 11 1.224 13.077 -1.306 1.00 0.00 N ATOM 188 CA SER A 11 0.608 14.158 -2.064 1.00 0.00 C ATOM 189 C SER A 11 0.331 13.685 -3.490 1.00 0.00 C ATOM 190 O SER A 11 -0.368 14.343 -4.265 1.00 0.00 O ATOM 191 CB SER A 11 1.515 15.392 -2.069 1.00 0.00 C ATOM 192 OG SER A 11 0.822 16.545 -2.519 1.00 0.00 O ATOM 0 H SER A 11 2.242 13.117 -1.263 1.00 0.00 H new ATOM 0 HA SER A 11 -0.335 14.436 -1.593 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.899 15.566 -1.064 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.376 15.209 -2.712 1.00 0.00 H new ATOM 0 HG SER A 11 0.195 16.294 -3.229 1.00 0.00 H new ATOM 198 N PHE A 12 0.883 12.525 -3.818 1.00 0.00 N ATOM 199 CA PHE A 12 0.683 11.901 -5.117 1.00 0.00 C ATOM 200 C PHE A 12 -0.174 10.651 -4.965 1.00 0.00 C ATOM 201 O PHE A 12 -0.164 9.775 -5.825 1.00 0.00 O ATOM 202 CB PHE A 12 2.024 11.545 -5.760 1.00 0.00 C ATOM 203 CG PHE A 12 2.908 12.733 -5.999 1.00 0.00 C ATOM 204 CD1 PHE A 12 4.013 12.962 -5.198 1.00 0.00 C ATOM 205 CD2 PHE A 12 2.628 13.626 -7.019 1.00 0.00 C ATOM 206 CE1 PHE A 12 4.824 14.059 -5.409 1.00 0.00 C ATOM 207 CE2 PHE A 12 3.434 14.725 -7.235 1.00 0.00 C ATOM 208 CZ PHE A 12 4.534 14.941 -6.428 1.00 0.00 C ATOM 0 H PHE A 12 1.483 11.990 -3.190 1.00 0.00 H new ATOM 0 HA PHE A 12 0.170 12.610 -5.767 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.548 10.835 -5.119 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.840 11.042 -6.709 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.244 12.274 -4.398 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.769 13.461 -7.653 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.684 14.226 -4.777 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.205 15.415 -8.034 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.166 15.800 -6.595 1.00 0.00 H new ATOM 218 N PHE A 13 -0.898 10.579 -3.850 1.00 0.00 N ATOM 219 CA PHE A 13 -1.699 9.405 -3.500 1.00 0.00 C ATOM 220 C PHE A 13 -2.646 8.992 -4.628 1.00 0.00 C ATOM 221 O PHE A 13 -2.905 7.806 -4.823 1.00 0.00 O ATOM 222 CB PHE A 13 -2.503 9.668 -2.217 1.00 0.00 C ATOM 223 CG PHE A 13 -3.571 10.724 -2.361 1.00 0.00 C ATOM 224 CD1 PHE A 13 -4.888 10.368 -2.610 1.00 0.00 C ATOM 225 CD2 PHE A 13 -3.260 12.071 -2.251 1.00 0.00 C ATOM 226 CE1 PHE A 13 -5.868 11.332 -2.749 1.00 0.00 C ATOM 227 CE2 PHE A 13 -4.236 13.038 -2.387 1.00 0.00 C ATOM 228 CZ PHE A 13 -5.543 12.668 -2.637 1.00 0.00 C ATOM 0 H PHE A 13 -0.947 11.332 -3.163 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.003 8.583 -3.334 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.970 8.736 -1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.816 9.968 -1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.151 9.324 -2.696 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.240 12.368 -2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.889 11.039 -2.945 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.978 14.083 -2.298 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.308 13.422 -2.744 1.00 0.00 H new ATOM 238 N LYS A 14 -3.155 9.969 -5.368 1.00 0.00 N ATOM 239 CA LYS A 14 -4.108 9.699 -6.438 1.00 0.00 C ATOM 240 C LYS A 14 -3.382 9.129 -7.653 1.00 0.00 C ATOM 241 O LYS A 14 -3.899 8.259 -8.356 1.00 0.00 O ATOM 242 CB LYS A 14 -4.859 10.978 -6.816 1.00 0.00 C ATOM 243 CG LYS A 14 -6.138 10.732 -7.600 1.00 0.00 C ATOM 244 CD LYS A 14 -7.197 10.065 -6.737 1.00 0.00 C ATOM 245 CE LYS A 14 -8.475 9.804 -7.517 1.00 0.00 C ATOM 246 NZ LYS A 14 -8.264 8.829 -8.621 1.00 0.00 N ATOM 0 H LYS A 14 -2.924 10.955 -5.247 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.833 8.965 -6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.102 11.527 -5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.199 11.614 -7.406 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.521 11.679 -7.982 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.922 10.104 -8.464 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.809 9.123 -6.348 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.418 10.698 -5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.242 9.426 -6.841 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.847 10.742 -7.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.184 8.550 -9.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.684 9.267 -9.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.777 7.987 -8.253 1.00 0.00 H new ATOM 260 N GLU A 15 -2.174 9.623 -7.880 1.00 0.00 N ATOM 261 CA GLU A 15 -1.321 9.126 -8.948 1.00 0.00 C ATOM 262 C GLU A 15 -0.832 7.724 -8.615 1.00 0.00 C ATOM 263 O GLU A 15 -0.950 6.798 -9.419 1.00 0.00 O ATOM 264 CB GLU A 15 -0.119 10.054 -9.132 1.00 0.00 C ATOM 265 CG GLU A 15 -0.483 11.448 -9.610 1.00 0.00 C ATOM 266 CD GLU A 15 -0.782 11.493 -11.093 1.00 0.00 C ATOM 267 OE1 GLU A 15 -1.945 11.263 -11.483 1.00 0.00 O ATOM 268 OE2 GLU A 15 0.150 11.767 -11.881 1.00 0.00 O ATOM 0 H GLU A 15 -1.759 10.376 -7.331 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.899 9.096 -9.872 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.414 10.134 -8.185 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.569 9.604 -9.848 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.352 11.803 -9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.337 12.131 -9.387 1.00 0.00 H new ATOM 275 N ALA A 16 -0.301 7.583 -7.408 1.00 0.00 N ATOM 276 CA ALA A 16 0.256 6.325 -6.943 1.00 0.00 C ATOM 277 C ALA A 16 -0.806 5.237 -6.873 1.00 0.00 C ATOM 278 O ALA A 16 -0.513 4.067 -7.096 1.00 0.00 O ATOM 279 CB ALA A 16 0.915 6.512 -5.583 1.00 0.00 C ATOM 0 H ALA A 16 -0.245 8.339 -6.725 1.00 0.00 H new ATOM 0 HA ALA A 16 1.010 6.006 -7.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.329 5.562 -5.245 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.715 7.248 -5.665 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.173 6.861 -4.864 1.00 0.00 H new ATOM 285 N ALA A 17 -2.042 5.630 -6.582 1.00 0.00 N ATOM 286 CA ALA A 17 -3.141 4.679 -6.447 1.00 0.00 C ATOM 287 C ALA A 17 -3.340 3.857 -7.717 1.00 0.00 C ATOM 288 O ALA A 17 -3.562 2.649 -7.654 1.00 0.00 O ATOM 289 CB ALA A 17 -4.428 5.402 -6.087 1.00 0.00 C ATOM 0 H ALA A 17 -2.309 6.603 -6.435 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.879 3.991 -5.643 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.237 4.678 -5.990 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.297 5.929 -5.142 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.674 6.119 -6.871 1.00 0.00 H new ATOM 295 N ALA A 18 -3.252 4.511 -8.867 1.00 0.00 N ATOM 296 CA ALA A 18 -3.497 3.845 -10.138 1.00 0.00 C ATOM 297 C ALA A 18 -2.213 3.277 -10.734 1.00 0.00 C ATOM 298 O ALA A 18 -2.251 2.347 -11.537 1.00 0.00 O ATOM 299 CB ALA A 18 -4.150 4.805 -11.119 1.00 0.00 C ATOM 0 H ALA A 18 -3.013 5.500 -8.946 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.173 3.011 -9.948 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.327 4.294 -12.065 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.099 5.153 -10.711 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.492 5.658 -11.286 1.00 0.00 H new ATOM 305 N LYS A 19 -1.078 3.833 -10.338 1.00 0.00 N ATOM 306 CA LYS A 19 0.206 3.431 -10.903 1.00 0.00 C ATOM 307 C LYS A 19 0.917 2.414 -10.017 1.00 0.00 C ATOM 308 O LYS A 19 1.093 1.258 -10.393 1.00 0.00 O ATOM 309 CB LYS A 19 1.101 4.653 -11.095 1.00 0.00 C ATOM 310 CG LYS A 19 0.569 5.648 -12.112 1.00 0.00 C ATOM 311 CD LYS A 19 1.458 6.881 -12.229 1.00 0.00 C ATOM 312 CE LYS A 19 2.716 6.623 -13.054 1.00 0.00 C ATOM 313 NZ LYS A 19 3.658 5.670 -12.403 1.00 0.00 N ATOM 0 H LYS A 19 -1.017 4.563 -9.628 1.00 0.00 H new ATOM 0 HA LYS A 19 0.008 2.963 -11.867 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.222 5.157 -10.136 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.091 4.321 -11.408 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.492 5.164 -13.086 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.438 5.953 -11.827 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.890 7.692 -12.684 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.744 7.214 -11.231 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.429 6.231 -14.030 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.229 7.569 -13.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.633 5.898 -12.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.570 5.746 -11.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.430 4.700 -12.700 1.00 0.00 H new ATOM 327 N GLU A 20 1.319 2.859 -8.839 1.00 0.00 N ATOM 328 CA GLU A 20 2.110 2.046 -7.929 1.00 0.00 C ATOM 329 C GLU A 20 1.243 1.030 -7.191 1.00 0.00 C ATOM 330 O GLU A 20 1.531 -0.170 -7.187 1.00 0.00 O ATOM 331 CB GLU A 20 2.817 2.966 -6.934 1.00 0.00 C ATOM 332 CG GLU A 20 3.577 2.243 -5.839 1.00 0.00 C ATOM 333 CD GLU A 20 4.339 3.201 -4.953 1.00 0.00 C ATOM 334 OE1 GLU A 20 5.562 3.354 -5.149 1.00 0.00 O ATOM 335 OE2 GLU A 20 3.716 3.827 -4.071 1.00 0.00 O ATOM 0 H GLU A 20 1.107 3.792 -8.486 1.00 0.00 H new ATOM 0 HA GLU A 20 2.846 1.485 -8.505 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.511 3.605 -7.480 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.076 3.620 -6.474 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.879 1.666 -5.233 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.272 1.533 -6.288 1.00 0.00 H new ATOM 342 N ALA A 21 0.176 1.520 -6.582 1.00 0.00 N ATOM 343 CA ALA A 21 -0.695 0.693 -5.764 1.00 0.00 C ATOM 344 C ALA A 21 -1.402 -0.370 -6.597 1.00 0.00 C ATOM 345 O ALA A 21 -1.265 -1.563 -6.332 1.00 0.00 O ATOM 346 CB ALA A 21 -1.703 1.568 -5.037 1.00 0.00 C ATOM 0 H ALA A 21 -0.110 2.497 -6.640 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.081 0.172 -5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.353 0.943 -4.425 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.176 2.277 -4.398 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.304 2.113 -5.765 1.00 0.00 H new ATOM 352 N ALA A 22 -2.127 0.063 -7.623 1.00 0.00 N ATOM 353 CA ALA A 22 -2.908 -0.849 -8.464 1.00 0.00 C ATOM 354 C ALA A 22 -2.044 -1.943 -9.091 1.00 0.00 C ATOM 355 O ALA A 22 -2.554 -2.988 -9.495 1.00 0.00 O ATOM 356 CB ALA A 22 -3.631 -0.072 -9.552 1.00 0.00 C ATOM 0 H ALA A 22 -2.193 1.044 -7.896 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.637 -1.338 -7.817 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.207 -0.761 -10.169 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.303 0.654 -9.095 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.902 0.449 -10.173 1.00 0.00 H new ATOM 362 N ALA A 23 -0.743 -1.700 -9.163 1.00 0.00 N ATOM 363 CA ALA A 23 0.170 -2.636 -9.790 1.00 0.00 C ATOM 364 C ALA A 23 0.543 -3.790 -8.864 1.00 0.00 C ATOM 365 O ALA A 23 0.449 -4.954 -9.253 1.00 0.00 O ATOM 366 CB ALA A 23 1.424 -1.916 -10.254 1.00 0.00 C ATOM 0 H ALA A 23 -0.298 -0.860 -8.793 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.347 -3.062 -10.650 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.101 -2.630 -10.723 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.155 -1.144 -10.975 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.918 -1.456 -9.398 1.00 0.00 H new ATOM 372 N LYS A 24 0.960 -3.480 -7.639 1.00 0.00 N ATOM 373 CA LYS A 24 1.514 -4.513 -6.764 1.00 0.00 C ATOM 374 C LYS A 24 1.216 -4.285 -5.280 1.00 0.00 C ATOM 375 O LYS A 24 1.792 -4.956 -4.421 1.00 0.00 O ATOM 376 CB LYS A 24 3.030 -4.621 -6.994 1.00 0.00 C ATOM 377 CG LYS A 24 3.760 -3.281 -7.042 1.00 0.00 C ATOM 378 CD LYS A 24 3.869 -2.632 -5.670 1.00 0.00 C ATOM 379 CE LYS A 24 4.552 -1.276 -5.740 1.00 0.00 C ATOM 380 NZ LYS A 24 5.934 -1.372 -6.281 1.00 0.00 N ATOM 0 H LYS A 24 0.927 -2.544 -7.235 1.00 0.00 H new ATOM 0 HA LYS A 24 1.022 -5.449 -7.028 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.463 -5.228 -6.199 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.206 -5.150 -7.931 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.759 -3.429 -7.452 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.234 -2.608 -7.719 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.873 -2.516 -5.243 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.428 -3.287 -5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.964 -0.606 -6.367 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.583 -0.835 -4.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.426 -0.467 -6.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.449 -2.127 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.895 -1.589 -7.297 1.00 0.00 H new ATOM 394 N GLY A 25 0.324 -3.360 -4.967 1.00 0.00 N ATOM 395 CA GLY A 25 0.027 -3.084 -3.573 1.00 0.00 C ATOM 396 C GLY A 25 -1.106 -2.100 -3.405 1.00 0.00 C ATOM 397 O GLY A 25 -0.908 -0.987 -2.920 1.00 0.00 O ATOM 0 H GLY A 25 -0.196 -2.799 -5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.228 -4.016 -3.068 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.920 -2.691 -3.086 1.00 0.00 H new ATOM 401 N PHE A 26 -2.297 -2.509 -3.807 1.00 0.00 N ATOM 402 CA PHE A 26 -3.459 -1.633 -3.762 1.00 0.00 C ATOM 403 C PHE A 26 -4.252 -1.836 -2.484 1.00 0.00 C ATOM 404 O PHE A 26 -5.328 -1.259 -2.317 1.00 0.00 O ATOM 405 CB PHE A 26 -4.355 -1.873 -4.985 1.00 0.00 C ATOM 406 CG PHE A 26 -4.691 -3.324 -5.216 1.00 0.00 C ATOM 407 CD1 PHE A 26 -3.913 -4.102 -6.061 1.00 0.00 C ATOM 408 CD2 PHE A 26 -5.777 -3.913 -4.584 1.00 0.00 C ATOM 409 CE1 PHE A 26 -4.210 -5.435 -6.270 1.00 0.00 C ATOM 410 CE2 PHE A 26 -6.079 -5.245 -4.791 1.00 0.00 C ATOM 411 CZ PHE A 26 -5.295 -6.008 -5.633 1.00 0.00 C ATOM 0 H PHE A 26 -2.487 -3.443 -4.169 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.103 -0.603 -3.779 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.280 -1.310 -4.862 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.858 -1.479 -5.871 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.064 -3.660 -6.562 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -6.394 -3.323 -3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.595 -6.029 -6.930 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.929 -5.690 -4.294 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.529 -7.050 -5.794 1.00 0.00 H new ATOM 421 N ALA A 27 -3.685 -2.637 -1.586 1.00 0.00 N ATOM 422 CA ALA A 27 -4.352 -3.054 -0.357 1.00 0.00 C ATOM 423 C ALA A 27 -5.573 -3.908 -0.677 1.00 0.00 C ATOM 424 O ALA A 27 -6.491 -3.475 -1.375 1.00 0.00 O ATOM 425 CB ALA A 27 -4.733 -1.856 0.506 1.00 0.00 C ATOM 0 H ALA A 27 -2.744 -3.017 -1.692 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.650 -3.658 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.228 -2.204 1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.835 -1.300 0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.410 -1.207 -0.050 1.00 0.00 H new ATOM 431 N TRP A 28 -5.583 -5.129 -0.165 1.00 0.00 N ATOM 432 CA TRP A 28 -6.683 -6.055 -0.403 1.00 0.00 C ATOM 433 C TRP A 28 -7.901 -5.677 0.425 1.00 0.00 C ATOM 434 O TRP A 28 -8.448 -6.482 1.176 1.00 0.00 O ATOM 435 CB TRP A 28 -6.263 -7.482 -0.090 1.00 0.00 C ATOM 436 CG TRP A 28 -5.262 -8.029 -1.056 1.00 0.00 C ATOM 437 CD1 TRP A 28 -3.903 -7.931 -0.984 1.00 0.00 C ATOM 438 CD2 TRP A 28 -5.550 -8.760 -2.248 1.00 0.00 C ATOM 439 NE1 TRP A 28 -3.329 -8.558 -2.062 1.00 0.00 N ATOM 440 CE2 TRP A 28 -4.321 -9.077 -2.853 1.00 0.00 C ATOM 441 CE3 TRP A 28 -6.730 -9.177 -2.860 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -4.241 -9.794 -4.043 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -6.652 -9.889 -4.040 1.00 0.00 C ATOM 444 CH2 TRP A 28 -5.416 -10.191 -4.621 1.00 0.00 C ATOM 0 H TRP A 28 -4.838 -5.505 0.422 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.949 -5.992 -1.458 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.844 -7.518 0.916 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -7.146 -8.122 -0.091 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.359 -7.433 -0.195 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.328 -8.626 -2.245 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -7.689 -8.947 -2.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.288 -10.028 -4.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.560 -10.218 -4.523 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.388 -10.749 -5.545 1.00 0.00 H new ATOM 455 N ASN A 29 -8.303 -4.440 0.279 1.00 0.00 N ATOM 456 CA ASN A 29 -9.445 -3.900 0.988 1.00 0.00 C ATOM 457 C ASN A 29 -10.589 -3.607 0.029 1.00 0.00 C ATOM 458 O ASN A 29 -10.372 -3.320 -1.149 1.00 0.00 O ATOM 459 CB ASN A 29 -9.068 -2.612 1.722 1.00 0.00 C ATOM 460 CG ASN A 29 -7.992 -2.807 2.774 1.00 0.00 C ATOM 461 OD1 ASN A 29 -7.876 -3.872 3.380 1.00 0.00 O ATOM 462 ND2 ASN A 29 -7.195 -1.772 2.997 1.00 0.00 N ATOM 0 H ASN A 29 -7.846 -3.770 -0.340 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.765 -4.649 1.712 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.725 -1.876 0.995 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.958 -2.200 2.197 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.452 -1.841 3.693 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.324 -0.906 2.473 1.00 0.00 H new ATOM 469 N VAL A 30 -11.798 -3.706 0.544 1.00 0.00 N ATOM 470 CA VAL A 30 -12.985 -3.259 -0.153 1.00 0.00 C ATOM 471 C VAL A 30 -13.323 -1.867 0.341 1.00 0.00 C ATOM 472 O VAL A 30 -13.876 -1.709 1.431 1.00 0.00 O ATOM 473 CB VAL A 30 -14.195 -4.174 0.120 1.00 0.00 C ATOM 474 CG1 VAL A 30 -15.376 -3.772 -0.749 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.840 -5.636 -0.085 1.00 0.00 C ATOM 0 H VAL A 30 -11.985 -4.102 1.465 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.781 -3.277 -1.224 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.481 -4.050 1.164 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -16.220 -4.429 -0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.656 -2.742 -0.529 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -15.100 -3.856 -1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.715 -6.254 0.116 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.514 -5.791 -1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -13.035 -5.914 0.596 1.00 0.00 H new ATOM 485 N CYS A 31 -12.949 -0.868 -0.426 1.00 0.00 N ATOM 486 CA CYS A 31 -13.167 0.507 -0.022 1.00 0.00 C ATOM 487 C CYS A 31 -14.371 1.113 -0.734 1.00 0.00 C ATOM 488 O CYS A 31 -14.517 0.993 -1.954 1.00 0.00 O ATOM 489 CB CYS A 31 -11.905 1.333 -0.274 1.00 0.00 C ATOM 490 SG CYS A 31 -11.187 1.108 -1.918 1.00 0.00 S ATOM 0 H CYS A 31 -12.493 -0.979 -1.332 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.385 0.520 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -12.141 2.388 -0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -11.158 1.072 0.475 1.00 0.00 H new ATOM 0 HG CYS A 31 -10.126 1.850 -2.033 1.00 0.00 H new ATOM 496 N VAL A 32 -15.238 1.741 0.047 1.00 0.00 N ATOM 497 CA VAL A 32 -16.405 2.428 -0.479 1.00 0.00 C ATOM 498 C VAL A 32 -16.548 3.773 0.192 1.00 0.00 C ATOM 499 O VAL A 32 -16.139 3.950 1.337 1.00 0.00 O ATOM 500 CB VAL A 32 -17.707 1.625 -0.280 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.877 0.617 -1.397 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.721 0.934 1.077 1.00 0.00 C ATOM 0 H VAL A 32 -15.151 1.788 1.062 1.00 0.00 H new ATOM 0 HA VAL A 32 -16.250 2.546 -1.551 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.546 2.320 -0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.800 0.057 -1.244 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -17.923 1.138 -2.353 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -17.031 -0.071 -1.398 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.650 0.375 1.191 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.875 0.250 1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.648 1.682 1.867 1.00 0.00 H new ATOM 512 N TYR A 33 -17.123 4.720 -0.514 1.00 0.00 N ATOM 513 CA TYR A 33 -17.241 6.065 0.013 1.00 0.00 C ATOM 514 C TYR A 33 -18.560 6.231 0.743 1.00 0.00 C ATOM 515 O TYR A 33 -19.570 6.627 0.161 1.00 0.00 O ATOM 516 CB TYR A 33 -17.093 7.099 -1.100 1.00 0.00 C ATOM 517 CG TYR A 33 -15.787 6.968 -1.847 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.755 6.483 -3.146 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.583 7.308 -1.243 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.562 6.342 -3.823 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.385 7.172 -1.917 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.382 6.688 -3.206 1.00 0.00 C ATOM 523 OH TYR A 33 -12.191 6.540 -3.877 1.00 0.00 O ATOM 0 H TYR A 33 -17.514 4.588 -1.447 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.434 6.230 0.727 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.920 6.993 -1.802 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.164 8.099 -0.673 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -16.679 6.212 -3.635 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.584 7.684 -0.231 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -14.554 5.961 -4.834 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.457 7.443 -1.436 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.453 6.830 -3.301 1.00 0.00 H new ATOM 533 N ARG A 34 -18.533 5.915 2.023 1.00 0.00 N ATOM 534 CA ARG A 34 -19.700 6.044 2.871 1.00 0.00 C ATOM 535 C ARG A 34 -19.699 7.413 3.525 1.00 0.00 C ATOM 536 O ARG A 34 -18.746 7.770 4.220 1.00 0.00 O ATOM 537 CB ARG A 34 -19.721 4.933 3.924 1.00 0.00 C ATOM 538 CG ARG A 34 -20.051 3.565 3.350 1.00 0.00 C ATOM 539 CD ARG A 34 -19.809 2.457 4.363 1.00 0.00 C ATOM 540 NE ARG A 34 -20.508 2.696 5.625 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.285 2.003 6.742 1.00 0.00 C ATOM 542 NH1 ARG A 34 -19.413 1.000 6.742 1.00 0.00 N ATOM 543 NH2 ARG A 34 -20.946 2.306 7.853 1.00 0.00 N ATOM 0 H ARG A 34 -17.704 5.563 2.502 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.601 5.945 2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.748 4.888 4.414 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -20.453 5.183 4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -21.093 3.546 3.032 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -19.443 3.386 2.463 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.137 1.506 3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -18.739 2.369 4.554 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.208 3.437 5.652 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -18.913 0.759 5.886 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.244 0.471 7.598 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -21.624 3.068 7.851 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -20.776 1.776 8.708 1.00 0.00 H new ATOM 557 N ASN A 35 -20.758 8.178 3.257 1.00 0.00 N ATOM 558 CA ASN A 35 -20.902 9.568 3.715 1.00 0.00 C ATOM 559 C ASN A 35 -19.632 10.392 3.469 1.00 0.00 C ATOM 560 O ASN A 35 -19.299 11.298 4.241 1.00 0.00 O ATOM 561 CB ASN A 35 -21.361 9.661 5.192 1.00 0.00 C ATOM 562 CG ASN A 35 -20.420 9.013 6.198 1.00 0.00 C ATOM 563 OD1 ASN A 35 -20.568 7.837 6.540 1.00 0.00 O ATOM 564 ND2 ASN A 35 -19.453 9.775 6.685 1.00 0.00 N ATOM 0 H ASN A 35 -21.553 7.849 2.709 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.695 10.006 3.109 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.482 10.712 5.454 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -22.342 9.195 5.282 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -18.798 9.394 7.368 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.363 10.743 6.377 1.00 0.00 H new ATOM 571 N GLY A 36 -18.933 10.084 2.377 1.00 0.00 N ATOM 572 CA GLY A 36 -17.773 10.865 1.980 1.00 0.00 C ATOM 573 C GLY A 36 -16.457 10.263 2.435 1.00 0.00 C ATOM 574 O GLY A 36 -15.389 10.683 1.984 1.00 0.00 O ATOM 0 H GLY A 36 -19.152 9.303 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -17.764 10.962 0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -17.864 11.871 2.389 1.00 0.00 H new ATOM 578 N VAL A 37 -16.524 9.280 3.318 1.00 0.00 N ATOM 579 CA VAL A 37 -15.322 8.661 3.863 1.00 0.00 C ATOM 580 C VAL A 37 -15.025 7.355 3.145 1.00 0.00 C ATOM 581 O VAL A 37 -15.927 6.569 2.861 1.00 0.00 O ATOM 582 CB VAL A 37 -15.465 8.387 5.377 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.164 7.858 5.967 1.00 0.00 C ATOM 584 CG2 VAL A 37 -15.911 9.643 6.110 1.00 0.00 C ATOM 0 H VAL A 37 -17.397 8.892 3.674 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.499 9.359 3.711 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.229 7.620 5.506 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.296 7.675 7.033 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.891 6.927 5.470 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.373 8.593 5.820 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.006 9.429 7.175 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.173 10.432 5.963 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -16.874 9.970 5.719 1.00 0.00 H new ATOM 594 N ARG A 38 -13.757 7.139 2.844 1.00 0.00 N ATOM 595 CA ARG A 38 -13.327 5.928 2.174 1.00 0.00 C ATOM 596 C ARG A 38 -13.226 4.786 3.180 1.00 0.00 C ATOM 597 O ARG A 38 -12.203 4.602 3.841 1.00 0.00 O ATOM 598 CB ARG A 38 -11.993 6.159 1.459 1.00 0.00 C ATOM 599 CG ARG A 38 -11.479 4.937 0.711 1.00 0.00 C ATOM 600 CD ARG A 38 -10.329 5.284 -0.223 1.00 0.00 C ATOM 601 NE ARG A 38 -9.169 5.818 0.486 1.00 0.00 N ATOM 602 CZ ARG A 38 -7.957 5.948 -0.056 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.725 5.530 -1.297 1.00 0.00 N ATOM 604 NH2 ARG A 38 -6.974 6.482 0.655 1.00 0.00 N ATOM 0 H ARG A 38 -13.003 7.793 3.055 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.065 5.654 1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.106 6.984 0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.247 6.466 2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.150 4.185 1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.293 4.495 0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.033 4.392 -0.775 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.670 6.015 -0.956 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.293 6.110 1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.476 5.107 -1.841 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.796 5.633 -1.704 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.146 6.791 1.612 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.045 6.584 0.245 1.00 0.00 H new ATOM 618 N VAL A 39 -14.311 4.041 3.294 1.00 0.00 N ATOM 619 CA VAL A 39 -14.425 2.956 4.252 1.00 0.00 C ATOM 620 C VAL A 39 -13.895 1.676 3.649 1.00 0.00 C ATOM 621 O VAL A 39 -14.289 1.299 2.551 1.00 0.00 O ATOM 622 CB VAL A 39 -15.892 2.755 4.655 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.031 1.813 5.834 1.00 0.00 C ATOM 624 CG2 VAL A 39 -16.523 4.090 4.958 1.00 0.00 C ATOM 0 H VAL A 39 -15.144 4.173 2.720 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.841 3.212 5.136 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.413 2.293 3.817 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.085 1.699 6.086 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -15.613 0.841 5.574 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -15.495 2.221 6.691 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -17.565 3.944 5.244 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.986 4.569 5.777 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -16.475 4.724 4.073 1.00 0.00 H new ATOM 634 N CYS A 40 -13.012 1.008 4.358 1.00 0.00 N ATOM 635 CA CYS A 40 -12.356 -0.162 3.815 1.00 0.00 C ATOM 636 C CYS A 40 -12.472 -1.367 4.744 1.00 0.00 C ATOM 637 O CYS A 40 -12.299 -1.257 5.958 1.00 0.00 O ATOM 638 CB CYS A 40 -10.889 0.165 3.533 1.00 0.00 C ATOM 639 SG CYS A 40 -9.981 0.791 4.967 1.00 0.00 S ATOM 0 H CYS A 40 -12.732 1.253 5.308 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.856 -0.433 2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.392 -0.733 3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.840 0.905 2.734 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.446 0.241 6.049 1.00 0.00 H new ATOM 645 N HIS A 41 -12.803 -2.507 4.159 1.00 0.00 N ATOM 646 CA HIS A 41 -12.780 -3.781 4.871 1.00 0.00 C ATOM 647 C HIS A 41 -12.037 -4.810 4.051 1.00 0.00 C ATOM 648 O HIS A 41 -12.114 -4.813 2.831 1.00 0.00 O ATOM 649 CB HIS A 41 -14.184 -4.293 5.208 1.00 0.00 C ATOM 650 CG HIS A 41 -15.150 -4.344 4.059 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.549 -5.525 3.476 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.817 -3.363 3.403 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.415 -5.271 2.516 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.597 -3.967 2.452 1.00 0.00 N ATOM 0 H HIS A 41 -13.094 -2.579 3.184 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.266 -3.615 5.817 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.095 -5.295 5.629 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.606 -3.657 5.986 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.747 -2.302 3.594 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.895 -6.007 1.888 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -17.217 -3.486 1.801 1.00 0.00 H new ATOM 663 N ARG A 42 -11.340 -5.689 4.729 1.00 0.00 N ATOM 664 CA ARG A 42 -10.410 -6.602 4.070 1.00 0.00 C ATOM 665 C ARG A 42 -11.136 -7.658 3.246 1.00 0.00 C ATOM 666 O ARG A 42 -12.064 -8.314 3.725 1.00 0.00 O ATOM 667 CB ARG A 42 -9.487 -7.249 5.098 1.00 0.00 C ATOM 668 CG ARG A 42 -8.550 -6.244 5.743 1.00 0.00 C ATOM 669 CD ARG A 42 -7.614 -6.892 6.742 1.00 0.00 C ATOM 670 NE ARG A 42 -6.703 -5.909 7.323 1.00 0.00 N ATOM 671 CZ ARG A 42 -6.088 -6.053 8.492 1.00 0.00 C ATOM 672 NH1 ARG A 42 -6.271 -7.150 9.217 1.00 0.00 N ATOM 673 NH2 ARG A 42 -5.284 -5.095 8.932 1.00 0.00 N ATOM 0 H ARG A 42 -11.393 -5.799 5.742 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.806 -6.017 3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.087 -7.730 5.870 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.901 -8.031 4.616 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.965 -5.747 4.969 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.136 -5.473 6.244 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.194 -7.367 7.533 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -7.041 -7.678 6.251 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.527 -5.054 6.795 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.887 -7.889 8.877 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.796 -7.254 10.113 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.140 -4.253 8.374 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.809 -5.200 9.829 1.00 0.00 H new ATOM 687 N ARG A 43 -10.694 -7.799 1.998 1.00 0.00 N ATOM 688 CA ARG A 43 -11.295 -8.716 1.043 1.00 0.00 C ATOM 689 C ARG A 43 -11.092 -10.155 1.473 1.00 0.00 C ATOM 690 O ARG A 43 -10.090 -10.494 2.107 1.00 0.00 O ATOM 691 CB ARG A 43 -10.677 -8.531 -0.347 1.00 0.00 C ATOM 692 CG ARG A 43 -10.890 -7.154 -0.946 1.00 0.00 C ATOM 693 CD ARG A 43 -10.265 -7.045 -2.330 1.00 0.00 C ATOM 694 NE ARG A 43 -10.301 -5.675 -2.841 1.00 0.00 N ATOM 695 CZ ARG A 43 -9.949 -5.326 -4.081 1.00 0.00 C ATOM 696 NH1 ARG A 43 -9.568 -6.248 -4.958 1.00 0.00 N ATOM 697 NH2 ARG A 43 -9.988 -4.050 -4.442 1.00 0.00 N ATOM 0 H ARG A 43 -9.904 -7.275 1.623 1.00 0.00 H new ATOM 0 HA ARG A 43 -12.361 -8.494 1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.606 -8.726 -0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -11.098 -9.277 -1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -11.958 -6.945 -1.010 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.457 -6.399 -0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.232 -7.390 -2.289 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.794 -7.703 -3.019 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.615 -4.938 -2.209 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.543 -7.231 -4.686 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.301 -5.973 -5.903 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.286 -3.340 -3.773 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.720 -3.779 -5.388 1.00 0.00 H new ATOM 711 N ALA A 44 -12.033 -10.996 1.097 1.00 0.00 N ATOM 712 CA ALA A 44 -11.968 -12.414 1.415 1.00 0.00 C ATOM 713 C ALA A 44 -11.177 -13.169 0.350 1.00 0.00 C ATOM 714 O ALA A 44 -11.636 -14.179 -0.185 1.00 0.00 O ATOM 715 CB ALA A 44 -13.373 -12.986 1.546 1.00 0.00 C ATOM 0 H ALA A 44 -12.860 -10.722 0.566 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.452 -12.534 2.368 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -13.313 -14.048 1.784 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.905 -12.465 2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -13.908 -12.855 0.606 1.00 0.00 H new ATOM 721 N ASN A 45 -9.993 -12.661 0.038 1.00 0.00 N ATOM 722 CA ASN A 45 -9.130 -13.270 -0.965 1.00 0.00 C ATOM 723 C ASN A 45 -8.001 -14.034 -0.296 1.00 0.00 C ATOM 724 O ASN A 45 -6.958 -13.419 0.004 1.00 0.00 O ATOM 725 CB ASN A 45 -8.552 -12.206 -1.902 1.00 0.00 C ATOM 726 CG ASN A 45 -9.576 -11.668 -2.879 1.00 0.00 C ATOM 727 OD1 ASN A 45 -10.318 -10.734 -2.572 1.00 0.00 O ATOM 728 ND2 ASN A 45 -9.604 -12.234 -4.075 1.00 0.00 N ATOM 729 OXT ASN A 45 -8.163 -15.247 -0.056 1.00 0.00 O ATOM 0 H ASN A 45 -9.606 -11.822 0.469 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.731 -13.964 -1.553 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.155 -11.383 -1.309 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.716 -12.632 -2.456 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.257 -11.899 -4.783 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.972 -13.006 -4.289 1.00 0.00 H new TER 736 ASN A 45