USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 384 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 GLN : amide:sc= -1.38 X(o=-1.8,f=-1.3) USER MOD Set 1.2: A 27 MET CE :methyl -115:sc= -0.446 (180deg=-0.713) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -27:sc= 0.481 USER MOD Single : A 8 GLN : amide:sc= -0.435 K(o=-0.43,f=-4.5) USER MOD Single : A 13 SER OG : rot 49:sc= 0.15 USER MOD Single : A 14 GLN : amide:sc= -12.3! C(o=-12!,f=-4.5!) USER MOD Single : A 18 THR OG1 : rot -98:sc= 0.999 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= -0.0113 (180deg=-0.0113) USER MOD Single : A 22 GLN : amide:sc= -1.67 X(o=-1.7,f=-1.6!) USER MOD Single : A 26 ASN : amide:sc= -0.384 X(o=-0.38,f=-0.71) USER MOD Single : A 29 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.16) USER MOD Single : A 36 SER OG : rot 180:sc= -0.623 USER MOD Single : A 39 LYS NZ :NH3+ 156:sc= -0.216 (180deg=-0.827) USER MOD Single : A 42 SER OG : rot 180:sc= -1.07 USER MOD Single : A 45 GLN : amide:sc= -4.27 K(o=-4.3,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.443 16.816 15.825 1.00 0.00 N ATOM 2 CA GLY A 1 3.114 16.173 15.637 1.00 0.00 C ATOM 3 C GLY A 1 3.144 14.685 15.926 1.00 0.00 C ATOM 4 O GLY A 1 4.066 13.984 15.509 1.00 0.00 O ATOM 0 H1 GLY A 1 4.370 17.832 15.615 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.755 16.687 16.809 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.134 16.379 15.182 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.386 16.653 16.291 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.777 16.334 14.613 1.00 0.00 H new ATOM 10 N ARG A 2 2.134 14.203 16.645 1.00 0.00 N ATOM 11 CA ARG A 2 2.046 12.789 16.994 1.00 0.00 C ATOM 12 C ARG A 2 0.618 12.278 16.833 1.00 0.00 C ATOM 13 O ARG A 2 -0.001 11.820 17.795 1.00 0.00 O ATOM 14 CB ARG A 2 2.520 12.570 18.434 1.00 0.00 C ATOM 15 CG ARG A 2 3.963 12.989 18.676 1.00 0.00 C ATOM 16 CD ARG A 2 4.937 11.878 18.318 1.00 0.00 C ATOM 17 NE ARG A 2 4.846 11.492 16.912 1.00 0.00 N ATOM 18 CZ ARG A 2 5.400 10.391 16.413 1.00 0.00 C ATOM 19 NH1 ARG A 2 6.074 9.566 17.202 1.00 0.00 N ATOM 20 NH2 ARG A 2 5.278 10.113 15.122 1.00 0.00 N ATOM 0 H ARG A 2 1.364 14.772 16.997 1.00 0.00 H new ATOM 0 HA ARG A 2 2.691 12.230 16.316 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.871 13.128 19.109 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.411 11.515 18.686 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.189 13.876 18.084 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.092 13.263 19.723 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.954 12.204 18.538 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.739 11.008 18.945 1.00 0.00 H new ATOM 0 HE ARG A 2 4.329 12.101 16.278 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.169 9.775 18.196 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.497 8.722 16.815 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.759 10.744 14.511 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.703 9.268 14.740 1.00 0.00 H new ATOM 34 N ARG A 3 0.099 12.357 15.610 1.00 0.00 N ATOM 35 CA ARG A 3 -1.259 11.905 15.326 1.00 0.00 C ATOM 36 C ARG A 3 -1.267 10.880 14.194 1.00 0.00 C ATOM 37 O ARG A 3 -1.058 9.689 14.425 1.00 0.00 O ATOM 38 CB ARG A 3 -2.151 13.098 14.971 1.00 0.00 C ATOM 39 CG ARG A 3 -2.090 14.231 15.985 1.00 0.00 C ATOM 40 CD ARG A 3 -2.616 13.796 17.344 1.00 0.00 C ATOM 41 NE ARG A 3 -2.441 14.835 18.357 1.00 0.00 N ATOM 42 CZ ARG A 3 -2.954 14.764 19.581 1.00 0.00 C ATOM 43 NH1 ARG A 3 -3.676 13.711 19.942 1.00 0.00 N ATOM 44 NH2 ARG A 3 -2.745 15.747 20.447 1.00 0.00 N ATOM 0 H ARG A 3 0.598 12.729 14.802 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.653 11.425 16.221 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -1.858 13.481 13.993 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -3.182 12.756 14.883 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.060 14.575 16.086 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -2.674 15.077 15.622 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.674 13.546 17.260 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.098 12.890 17.660 1.00 0.00 H new ATOM 0 HE ARG A 3 -1.895 15.660 18.111 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.839 12.953 19.279 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.068 13.660 20.882 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -2.190 16.558 20.174 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -3.139 15.692 21.386 1.00 0.00 H new ATOM 58 N ARG A 4 -1.503 11.348 12.970 1.00 0.00 N ATOM 59 CA ARG A 4 -1.535 10.467 11.807 1.00 0.00 C ATOM 60 C ARG A 4 -0.514 10.903 10.761 1.00 0.00 C ATOM 61 O ARG A 4 -0.386 10.277 9.710 1.00 0.00 O ATOM 62 CB ARG A 4 -2.935 10.442 11.191 1.00 0.00 C ATOM 63 CG ARG A 4 -4.019 9.954 12.141 1.00 0.00 C ATOM 64 CD ARG A 4 -3.640 8.636 12.799 1.00 0.00 C ATOM 65 NE ARG A 4 -3.194 7.641 11.825 1.00 0.00 N ATOM 66 CZ ARG A 4 -3.641 6.390 11.788 1.00 0.00 C ATOM 67 NH1 ARG A 4 -4.553 5.982 12.660 1.00 0.00 N ATOM 68 NH2 ARG A 4 -3.178 5.546 10.876 1.00 0.00 N ATOM 0 H ARG A 4 -1.675 12.331 12.759 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.277 9.462 12.142 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.189 11.446 10.850 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.922 9.800 10.310 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.195 10.707 12.909 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.954 9.832 11.594 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.848 8.810 13.527 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.497 8.246 13.348 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.499 7.923 11.134 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.913 6.629 13.361 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.894 5.021 12.629 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.478 5.857 10.202 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.522 4.586 10.848 1.00 0.00 H new ATOM 82 N ARG A 5 0.209 11.978 11.056 1.00 0.00 N ATOM 83 CA ARG A 5 1.224 12.488 10.142 1.00 0.00 C ATOM 84 C ARG A 5 2.540 11.742 10.338 1.00 0.00 C ATOM 85 O ARG A 5 3.621 12.296 10.138 1.00 0.00 O ATOM 86 CB ARG A 5 1.423 13.991 10.350 1.00 0.00 C ATOM 87 CG ARG A 5 1.688 14.385 11.794 1.00 0.00 C ATOM 88 CD ARG A 5 3.176 14.433 12.102 1.00 0.00 C ATOM 89 NE ARG A 5 3.891 15.310 11.178 1.00 0.00 N ATOM 90 CZ ARG A 5 5.211 15.473 11.185 1.00 0.00 C ATOM 91 NH1 ARG A 5 5.960 14.816 12.060 1.00 0.00 N ATOM 92 NH2 ARG A 5 5.783 16.291 10.312 1.00 0.00 N ATOM 0 H ARG A 5 0.111 12.512 11.919 1.00 0.00 H new ATOM 0 HA ARG A 5 0.884 12.324 9.120 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.258 14.325 9.734 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.536 14.517 9.998 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.244 15.361 11.992 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.202 13.673 12.460 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.325 14.782 13.124 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.592 13.427 12.045 1.00 0.00 H new ATOM 0 HE ARG A 5 3.347 15.827 10.488 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.524 14.183 12.731 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.972 14.944 12.062 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.211 16.795 9.635 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.795 16.416 10.318 1.00 0.00 H new ATOM 106 N SER A 6 2.433 10.472 10.712 1.00 0.00 N ATOM 107 CA SER A 6 3.602 9.636 10.943 1.00 0.00 C ATOM 108 C SER A 6 3.413 8.262 10.313 1.00 0.00 C ATOM 109 O SER A 6 4.345 7.463 10.250 1.00 0.00 O ATOM 110 CB SER A 6 3.873 9.496 12.441 1.00 0.00 C ATOM 111 OG SER A 6 5.004 8.677 12.682 1.00 0.00 O ATOM 0 H SER A 6 1.542 9.998 10.862 1.00 0.00 H new ATOM 0 HA SER A 6 4.462 10.117 10.476 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.034 10.481 12.878 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.999 9.068 12.933 1.00 0.00 H new ATOM 0 HG SER A 6 5.118 8.050 11.938 1.00 0.00 H new ATOM 117 N VAL A 7 2.198 7.998 9.847 1.00 0.00 N ATOM 118 CA VAL A 7 1.884 6.734 9.197 1.00 0.00 C ATOM 119 C VAL A 7 0.863 6.940 8.083 1.00 0.00 C ATOM 120 O VAL A 7 0.923 6.298 7.033 1.00 0.00 O ATOM 121 CB VAL A 7 1.329 5.698 10.184 1.00 0.00 C ATOM 122 CG1 VAL A 7 0.009 6.174 10.758 1.00 0.00 C ATOM 123 CG2 VAL A 7 1.153 4.370 9.479 1.00 0.00 C ATOM 0 H VAL A 7 1.412 8.646 9.908 1.00 0.00 H new ATOM 0 HA VAL A 7 2.820 6.357 8.785 1.00 0.00 H new ATOM 0 HB VAL A 7 2.033 5.572 11.006 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.374 5.430 11.456 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.159 7.119 11.281 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.709 6.316 9.950 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.759 3.635 10.181 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.457 4.488 8.648 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.116 4.029 9.099 1.00 0.00 H new ATOM 133 N GLN A 8 -0.075 7.841 8.334 1.00 0.00 N ATOM 134 CA GLN A 8 -1.132 8.160 7.386 1.00 0.00 C ATOM 135 C GLN A 8 -0.812 9.446 6.655 1.00 0.00 C ATOM 136 O GLN A 8 -1.345 10.508 6.977 1.00 0.00 O ATOM 137 CB GLN A 8 -2.436 8.312 8.141 1.00 0.00 C ATOM 138 CG GLN A 8 -3.413 7.194 7.862 1.00 0.00 C ATOM 139 CD GLN A 8 -4.745 7.386 8.560 1.00 0.00 C ATOM 140 OE1 GLN A 8 -4.827 8.034 9.603 1.00 0.00 O ATOM 141 NE2 GLN A 8 -5.794 6.811 7.987 1.00 0.00 N ATOM 0 H GLN A 8 -0.125 8.373 9.203 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.216 7.357 6.653 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.228 8.347 9.210 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.895 9.264 7.874 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.579 7.123 6.787 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.975 6.248 8.180 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.677 6.283 7.122 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.718 6.897 8.411 1.00 0.00 H new ATOM 150 N TRP A 9 0.060 9.349 5.670 1.00 0.00 N ATOM 151 CA TRP A 9 0.484 10.531 4.948 1.00 0.00 C ATOM 152 C TRP A 9 0.832 10.303 3.467 1.00 0.00 C ATOM 153 O TRP A 9 -0.049 10.136 2.624 1.00 0.00 O ATOM 154 CB TRP A 9 1.666 11.121 5.700 1.00 0.00 C ATOM 155 CG TRP A 9 2.548 10.094 6.360 1.00 0.00 C ATOM 156 CD1 TRP A 9 3.223 10.267 7.519 1.00 0.00 C ATOM 157 CD2 TRP A 9 2.838 8.747 5.936 1.00 0.00 C ATOM 158 NE1 TRP A 9 3.925 9.145 7.839 1.00 0.00 N ATOM 159 CE2 TRP A 9 3.711 8.198 6.890 1.00 0.00 C ATOM 160 CE3 TRP A 9 2.458 7.951 4.858 1.00 0.00 C ATOM 161 CZ2 TRP A 9 4.206 6.906 6.797 1.00 0.00 C ATOM 162 CZ3 TRP A 9 2.942 6.670 4.776 1.00 0.00 C ATOM 163 CH2 TRP A 9 3.809 6.155 5.735 1.00 0.00 C ATOM 0 H TRP A 9 0.483 8.476 5.355 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.362 11.217 4.912 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.267 11.709 5.007 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.293 11.807 6.460 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.207 11.171 8.110 1.00 0.00 H new ATOM 0 HE1 TRP A 9 4.518 9.034 8.662 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.793 8.336 4.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.882 6.511 7.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.643 6.046 3.947 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.172 5.143 5.634 1.00 0.00 H new ATOM 174 N CYS A 10 2.137 10.300 3.178 1.00 0.00 N ATOM 175 CA CYS A 10 2.655 10.167 1.814 1.00 0.00 C ATOM 176 C CYS A 10 2.861 8.724 1.355 1.00 0.00 C ATOM 177 O CYS A 10 2.109 8.214 0.528 1.00 0.00 O ATOM 178 CB CYS A 10 3.996 10.892 1.733 1.00 0.00 C ATOM 179 SG CYS A 10 4.864 10.681 0.145 1.00 0.00 S ATOM 0 H CYS A 10 2.866 10.390 3.886 1.00 0.00 H new ATOM 0 HA CYS A 10 1.902 10.599 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.832 11.956 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.639 10.533 2.536 1.00 0.00 H new ATOM 184 N ALA A 11 3.899 8.094 1.901 1.00 0.00 N ATOM 185 CA ALA A 11 4.295 6.736 1.547 1.00 0.00 C ATOM 186 C ALA A 11 3.109 5.798 1.393 1.00 0.00 C ATOM 187 O ALA A 11 2.726 5.086 2.319 1.00 0.00 O ATOM 188 CB ALA A 11 5.265 6.201 2.587 1.00 0.00 C ATOM 0 H ALA A 11 4.495 8.519 2.611 1.00 0.00 H new ATOM 0 HA ALA A 11 4.783 6.781 0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.560 5.186 2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.149 6.838 2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.783 6.194 3.565 1.00 0.00 H new ATOM 194 N VAL A 12 2.550 5.803 0.193 1.00 0.00 N ATOM 195 CA VAL A 12 1.412 4.949 -0.140 1.00 0.00 C ATOM 196 C VAL A 12 1.641 3.537 0.386 1.00 0.00 C ATOM 197 O VAL A 12 2.771 3.159 0.699 1.00 0.00 O ATOM 198 CB VAL A 12 1.164 4.887 -1.660 1.00 0.00 C ATOM 199 CG1 VAL A 12 -0.272 4.481 -1.952 1.00 0.00 C ATOM 200 CG2 VAL A 12 1.490 6.220 -2.318 1.00 0.00 C ATOM 0 H VAL A 12 2.867 6.394 -0.576 1.00 0.00 H new ATOM 0 HA VAL A 12 0.533 5.387 0.333 1.00 0.00 H new ATOM 0 HB VAL A 12 1.827 4.131 -2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.427 4.443 -3.030 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.467 3.498 -1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.953 5.210 -1.513 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.307 6.151 -3.390 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.859 7.000 -1.892 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.538 6.465 -2.144 1.00 0.00 H new ATOM 210 N SER A 13 0.583 2.744 0.458 1.00 0.00 N ATOM 211 CA SER A 13 0.702 1.400 1.000 1.00 0.00 C ATOM 212 C SER A 13 -0.029 0.351 0.171 1.00 0.00 C ATOM 213 O SER A 13 -1.224 0.123 0.359 1.00 0.00 O ATOM 214 CB SER A 13 0.166 1.412 2.423 1.00 0.00 C ATOM 215 OG SER A 13 -1.089 2.065 2.494 1.00 0.00 O ATOM 0 H SER A 13 -0.355 3.003 0.153 1.00 0.00 H new ATOM 0 HA SER A 13 1.755 1.119 0.978 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.067 0.389 2.785 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.878 1.915 3.078 1.00 0.00 H new ATOM 0 HG SER A 13 -1.681 1.713 1.797 1.00 0.00 H new ATOM 221 N GLN A 14 0.694 -0.292 -0.752 1.00 0.00 N ATOM 222 CA GLN A 14 0.094 -1.328 -1.586 1.00 0.00 C ATOM 223 C GLN A 14 1.082 -2.452 -1.938 1.00 0.00 C ATOM 224 O GLN A 14 0.775 -3.625 -1.736 1.00 0.00 O ATOM 225 CB GLN A 14 -0.503 -0.738 -2.874 1.00 0.00 C ATOM 226 CG GLN A 14 -0.734 0.765 -2.828 1.00 0.00 C ATOM 227 CD GLN A 14 0.504 1.553 -3.204 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.716 1.877 -4.373 1.00 0.00 O ATOM 229 NE2 GLN A 14 1.330 1.865 -2.213 1.00 0.00 N ATOM 0 H GLN A 14 1.681 -0.114 -0.936 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.707 -1.765 -0.990 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.163 -0.966 -3.706 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.452 -1.233 -3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.547 1.026 -3.506 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.052 1.050 -1.825 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.114 1.576 -1.259 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.181 2.394 -2.405 1.00 0.00 H new ATOM 238 N PRO A 15 2.274 -2.129 -2.488 1.00 0.00 N ATOM 239 CA PRO A 15 3.261 -3.141 -2.867 1.00 0.00 C ATOM 240 C PRO A 15 4.240 -3.491 -1.750 1.00 0.00 C ATOM 241 O PRO A 15 4.961 -4.486 -1.840 1.00 0.00 O ATOM 242 CB PRO A 15 3.993 -2.456 -4.014 1.00 0.00 C ATOM 243 CG PRO A 15 3.995 -1.009 -3.642 1.00 0.00 C ATOM 244 CD PRO A 15 2.755 -0.771 -2.810 1.00 0.00 C ATOM 0 HA PRO A 15 2.793 -4.094 -3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 15 5.007 -2.840 -4.123 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.485 -2.621 -4.964 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.893 -0.756 -3.079 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.990 -0.381 -4.533 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.983 -0.204 -1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.007 -0.203 -3.363 1.00 0.00 H new ATOM 252 N GLU A 16 4.268 -2.678 -0.700 1.00 0.00 N ATOM 253 CA GLU A 16 5.182 -2.913 0.415 1.00 0.00 C ATOM 254 C GLU A 16 4.438 -3.023 1.733 1.00 0.00 C ATOM 255 O GLU A 16 4.423 -4.078 2.366 1.00 0.00 O ATOM 256 CB GLU A 16 6.203 -1.779 0.511 1.00 0.00 C ATOM 257 CG GLU A 16 6.140 -0.810 -0.653 1.00 0.00 C ATOM 258 CD GLU A 16 7.328 0.131 -0.694 1.00 0.00 C ATOM 259 OE1 GLU A 16 7.249 1.215 -0.076 1.00 0.00 O ATOM 260 OE2 GLU A 16 8.337 -0.215 -1.343 1.00 0.00 O ATOM 0 H GLU A 16 3.674 -1.856 -0.596 1.00 0.00 H new ATOM 0 HA GLU A 16 5.692 -3.857 0.224 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.040 -1.231 1.439 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.205 -2.206 0.565 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.094 -1.371 -1.586 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.222 -0.227 -0.586 1.00 0.00 H new ATOM 267 N ALA A 17 3.829 -1.918 2.137 1.00 0.00 N ATOM 268 CA ALA A 17 3.089 -1.860 3.386 1.00 0.00 C ATOM 269 C ALA A 17 2.168 -3.055 3.542 1.00 0.00 C ATOM 270 O ALA A 17 2.117 -3.667 4.608 1.00 0.00 O ATOM 271 CB ALA A 17 2.287 -0.583 3.442 1.00 0.00 C ATOM 0 H ALA A 17 3.834 -1.043 1.612 1.00 0.00 H new ATOM 0 HA ALA A 17 3.806 -1.881 4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.733 -0.542 4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.960 0.272 3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.588 -0.555 2.606 1.00 0.00 H new ATOM 277 N THR A 18 1.430 -3.376 2.480 1.00 0.00 N ATOM 278 CA THR A 18 0.516 -4.505 2.518 1.00 0.00 C ATOM 279 C THR A 18 1.170 -5.693 3.152 1.00 0.00 C ATOM 280 O THR A 18 0.654 -6.228 4.106 1.00 0.00 O ATOM 281 CB THR A 18 0.036 -4.955 1.145 1.00 0.00 C ATOM 282 OG1 THR A 18 1.151 -5.132 0.263 1.00 0.00 O ATOM 283 CG2 THR A 18 -0.945 -3.968 0.559 1.00 0.00 C ATOM 0 H THR A 18 1.450 -2.873 1.593 1.00 0.00 H new ATOM 0 HA THR A 18 -0.339 -4.149 3.093 1.00 0.00 H new ATOM 0 HB THR A 18 -0.477 -5.909 1.263 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.252 -4.337 -0.300 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.270 -4.316 -0.421 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.809 -3.879 1.217 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.465 -2.995 0.457 1.00 0.00 H new ATOM 291 N LYS A 19 2.299 -6.116 2.596 1.00 0.00 N ATOM 292 CA LYS A 19 3.011 -7.249 3.141 1.00 0.00 C ATOM 293 C LYS A 19 3.398 -6.939 4.578 1.00 0.00 C ATOM 294 O LYS A 19 3.108 -7.705 5.479 1.00 0.00 O ATOM 295 CB LYS A 19 4.224 -7.596 2.267 1.00 0.00 C ATOM 296 CG LYS A 19 5.530 -7.792 3.024 1.00 0.00 C ATOM 297 CD LYS A 19 6.356 -6.521 3.016 1.00 0.00 C ATOM 298 CE LYS A 19 6.743 -6.132 1.602 1.00 0.00 C ATOM 299 NZ LYS A 19 7.707 -4.998 1.577 1.00 0.00 N ATOM 0 H LYS A 19 2.732 -5.692 1.776 1.00 0.00 H new ATOM 0 HA LYS A 19 2.371 -8.132 3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.003 -8.508 1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.363 -6.802 1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.318 -8.086 4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.099 -8.603 2.571 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.789 -5.712 3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.254 -6.663 3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.183 -6.992 1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.848 -5.858 1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.944 -4.765 0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.279 -4.168 2.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.573 -5.267 2.087 1.00 0.00 H new ATOM 313 N CYS A 20 3.993 -5.780 4.812 1.00 0.00 N ATOM 314 CA CYS A 20 4.369 -5.407 6.166 1.00 0.00 C ATOM 315 C CYS A 20 3.121 -5.398 7.064 1.00 0.00 C ATOM 316 O CYS A 20 3.203 -5.164 8.269 1.00 0.00 O ATOM 317 CB CYS A 20 5.021 -4.019 6.172 1.00 0.00 C ATOM 318 SG CYS A 20 6.229 -3.735 4.832 1.00 0.00 S ATOM 0 H CYS A 20 4.223 -5.092 4.095 1.00 0.00 H new ATOM 0 HA CYS A 20 5.086 -6.134 6.547 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.237 -3.265 6.102 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.520 -3.872 7.130 1.00 0.00 H new ATOM 323 N PHE A 21 1.968 -5.657 6.442 1.00 0.00 N ATOM 324 CA PHE A 21 0.675 -5.686 7.116 1.00 0.00 C ATOM 325 C PHE A 21 0.061 -7.088 7.035 1.00 0.00 C ATOM 326 O PHE A 21 -0.628 -7.535 7.952 1.00 0.00 O ATOM 327 CB PHE A 21 -0.251 -4.674 6.435 1.00 0.00 C ATOM 328 CG PHE A 21 -1.270 -4.063 7.345 1.00 0.00 C ATOM 329 CD1 PHE A 21 -2.236 -4.843 7.955 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.261 -2.699 7.584 1.00 0.00 C ATOM 331 CE1 PHE A 21 -3.176 -4.274 8.792 1.00 0.00 C ATOM 332 CE2 PHE A 21 -2.198 -2.124 8.421 1.00 0.00 C ATOM 333 CZ PHE A 21 -3.157 -2.913 9.026 1.00 0.00 C ATOM 0 H PHE A 21 1.909 -5.855 5.443 1.00 0.00 H new ATOM 0 HA PHE A 21 0.805 -5.430 8.167 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.355 -3.879 6.001 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.766 -5.168 5.611 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.255 -5.908 7.775 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.514 -2.078 7.111 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.925 -4.893 9.263 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.181 -1.059 8.602 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.891 -2.466 9.681 1.00 0.00 H new ATOM 343 N GLN A 22 0.330 -7.765 5.923 1.00 0.00 N ATOM 344 CA GLN A 22 -0.160 -9.110 5.671 1.00 0.00 C ATOM 345 C GLN A 22 0.876 -10.093 6.190 1.00 0.00 C ATOM 346 O GLN A 22 0.566 -10.993 6.969 1.00 0.00 O ATOM 347 CB GLN A 22 -0.403 -9.291 4.166 1.00 0.00 C ATOM 348 CG GLN A 22 -1.475 -8.366 3.610 1.00 0.00 C ATOM 349 CD GLN A 22 -1.683 -8.540 2.117 1.00 0.00 C ATOM 350 OE1 GLN A 22 -2.038 -7.592 1.415 1.00 0.00 O ATOM 351 NE2 GLN A 22 -1.465 -9.754 1.623 1.00 0.00 N ATOM 0 H GLN A 22 0.900 -7.389 5.166 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.106 -9.286 6.183 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.531 -9.115 3.631 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.691 -10.325 3.974 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.415 -8.554 4.128 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.199 -7.332 3.816 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.172 -10.511 2.241 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.591 -9.929 0.626 1.00 0.00 H new ATOM 360 N TRP A 23 2.110 -9.905 5.730 1.00 0.00 N ATOM 361 CA TRP A 23 3.247 -10.692 6.189 1.00 0.00 C ATOM 362 C TRP A 23 3.236 -10.699 7.703 1.00 0.00 C ATOM 363 O TRP A 23 3.541 -11.702 8.346 1.00 0.00 O ATOM 364 CB TRP A 23 4.552 -10.045 5.698 1.00 0.00 C ATOM 365 CG TRP A 23 5.776 -10.488 6.418 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.622 -11.468 6.043 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.302 -9.939 7.616 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.644 -11.594 6.954 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.467 -10.657 7.931 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.892 -8.916 8.457 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.229 -10.375 9.054 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.645 -8.638 9.566 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.804 -9.361 9.860 1.00 0.00 C ATOM 0 H TRP A 23 2.348 -9.203 5.029 1.00 0.00 H new ATOM 0 HA TRP A 23 3.182 -11.708 5.801 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.673 -10.263 4.637 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.463 -8.963 5.793 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.513 -12.069 5.153 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.405 -12.272 6.908 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.997 -8.350 8.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.123 -10.936 9.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.336 -7.842 10.228 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.374 -9.112 10.743 1.00 0.00 H new ATOM 384 N GLN A 24 2.883 -9.543 8.254 1.00 0.00 N ATOM 385 CA GLN A 24 2.810 -9.360 9.687 1.00 0.00 C ATOM 386 C GLN A 24 1.738 -10.266 10.279 1.00 0.00 C ATOM 387 O GLN A 24 1.932 -10.883 11.326 1.00 0.00 O ATOM 388 CB GLN A 24 2.506 -7.892 10.006 1.00 0.00 C ATOM 389 CG GLN A 24 3.694 -7.123 10.559 1.00 0.00 C ATOM 390 CD GLN A 24 4.124 -7.612 11.928 1.00 0.00 C ATOM 391 OE1 GLN A 24 3.315 -8.133 12.696 1.00 0.00 O ATOM 392 NE2 GLN A 24 5.401 -7.439 12.246 1.00 0.00 N ATOM 0 H GLN A 24 2.641 -8.711 7.715 1.00 0.00 H new ATOM 0 HA GLN A 24 3.769 -9.626 10.131 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.156 -7.398 9.099 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.690 -7.849 10.727 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.532 -7.211 9.867 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.440 -6.065 10.619 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.038 -7.003 11.579 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.745 -7.743 13.157 1.00 0.00 H new ATOM 401 N ARG A 25 0.602 -10.333 9.593 1.00 0.00 N ATOM 402 CA ARG A 25 -0.509 -11.173 10.018 1.00 0.00 C ATOM 403 C ARG A 25 -0.212 -12.632 9.703 1.00 0.00 C ATOM 404 O ARG A 25 -0.877 -13.538 10.203 1.00 0.00 O ATOM 405 CB ARG A 25 -1.797 -10.720 9.329 1.00 0.00 C ATOM 406 CG ARG A 25 -2.691 -9.856 10.207 1.00 0.00 C ATOM 407 CD ARG A 25 -1.981 -8.588 10.660 1.00 0.00 C ATOM 408 NE ARG A 25 -2.844 -7.737 11.474 1.00 0.00 N ATOM 409 CZ ARG A 25 -2.411 -7.011 12.500 1.00 0.00 C ATOM 410 NH1 ARG A 25 -1.131 -7.039 12.846 1.00 0.00 N ATOM 411 NH2 ARG A 25 -3.260 -6.257 13.185 1.00 0.00 N ATOM 0 H ARG A 25 0.427 -9.811 8.734 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.641 -11.076 11.096 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.540 -10.163 8.428 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.357 -11.600 9.011 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.594 -9.591 9.657 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.006 -10.428 11.080 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.092 -8.855 11.232 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.642 -8.031 9.787 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.836 -7.697 11.242 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.474 -7.619 12.324 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.803 -6.480 13.634 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.246 -6.234 12.925 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.927 -5.700 13.972 1.00 0.00 H new ATOM 425 N ASN A 26 0.792 -12.842 8.862 1.00 0.00 N ATOM 426 CA ASN A 26 1.223 -14.181 8.495 1.00 0.00 C ATOM 427 C ASN A 26 2.423 -14.549 9.346 1.00 0.00 C ATOM 428 O ASN A 26 2.870 -15.694 9.375 1.00 0.00 O ATOM 429 CB ASN A 26 1.584 -14.239 7.011 1.00 0.00 C ATOM 430 CG ASN A 26 0.443 -13.791 6.124 1.00 0.00 C ATOM 431 OD1 ASN A 26 -0.726 -14.029 6.428 1.00 0.00 O ATOM 432 ND2 ASN A 26 0.776 -13.128 5.024 1.00 0.00 N ATOM 0 H ASN A 26 1.326 -12.094 8.419 1.00 0.00 H new ATOM 0 HA ASN A 26 0.414 -14.890 8.669 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.454 -13.609 6.826 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.867 -15.258 6.748 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.050 -12.793 4.391 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.758 -12.953 4.812 1.00 0.00 H new ATOM 439 N MET A 27 2.931 -13.541 10.038 1.00 0.00 N ATOM 440 CA MET A 27 4.073 -13.695 10.919 1.00 0.00 C ATOM 441 C MET A 27 3.667 -14.445 12.179 1.00 0.00 C ATOM 442 O MET A 27 4.510 -14.844 12.982 1.00 0.00 O ATOM 443 CB MET A 27 4.620 -12.319 11.283 1.00 0.00 C ATOM 444 CG MET A 27 6.109 -12.166 11.039 1.00 0.00 C ATOM 445 SD MET A 27 7.039 -11.899 12.561 1.00 0.00 S ATOM 446 CE MET A 27 6.300 -10.378 13.151 1.00 0.00 C ATOM 0 H MET A 27 2.560 -12.591 10.003 1.00 0.00 H new ATOM 0 HA MET A 27 4.846 -14.268 10.408 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.088 -11.563 10.706 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.412 -12.123 12.335 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.485 -13.059 10.540 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.278 -11.328 10.363 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.046 -9.584 13.143 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.469 -10.102 12.502 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.934 -10.522 14.168 1.00 0.00 H new ATOM 456 N ARG A 28 2.363 -14.628 12.340 1.00 0.00 N ATOM 457 CA ARG A 28 1.821 -15.322 13.497 1.00 0.00 C ATOM 458 C ARG A 28 1.847 -16.831 13.289 1.00 0.00 C ATOM 459 O ARG A 28 1.819 -17.597 14.253 1.00 0.00 O ATOM 460 CB ARG A 28 0.386 -14.858 13.760 1.00 0.00 C ATOM 461 CG ARG A 28 -0.581 -15.199 12.636 1.00 0.00 C ATOM 462 CD ARG A 28 -1.545 -16.309 13.031 1.00 0.00 C ATOM 463 NE ARG A 28 -0.882 -17.606 13.153 1.00 0.00 N ATOM 464 CZ ARG A 28 -1.248 -18.541 14.023 1.00 0.00 C ATOM 465 NH1 ARG A 28 -2.260 -18.320 14.852 1.00 0.00 N ATOM 466 NH2 ARG A 28 -0.601 -19.698 14.068 1.00 0.00 N ATOM 0 H ARG A 28 1.658 -14.302 11.678 1.00 0.00 H new ATOM 0 HA ARG A 28 2.442 -15.084 14.360 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.030 -15.313 14.685 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.385 -13.779 13.914 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.146 -14.308 12.361 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.018 -15.504 11.754 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.018 -16.055 13.980 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.339 -16.378 12.288 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.094 -17.804 12.536 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.759 -17.431 14.822 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.539 -19.039 15.519 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.179 -19.871 13.434 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.883 -20.415 14.737 1.00 0.00 H new ATOM 480 N LYS A 29 1.900 -17.255 12.029 1.00 0.00 N ATOM 481 CA LYS A 29 1.908 -18.682 11.715 1.00 0.00 C ATOM 482 C LYS A 29 3.314 -19.209 11.429 1.00 0.00 C ATOM 483 O LYS A 29 3.703 -20.249 11.960 1.00 0.00 O ATOM 484 CB LYS A 29 0.984 -18.981 10.531 1.00 0.00 C ATOM 485 CG LYS A 29 1.242 -18.111 9.313 1.00 0.00 C ATOM 486 CD LYS A 29 0.620 -18.698 8.051 1.00 0.00 C ATOM 487 CE LYS A 29 -0.901 -18.686 8.109 1.00 0.00 C ATOM 488 NZ LYS A 29 -1.455 -19.976 8.609 1.00 0.00 N ATOM 0 H LYS A 29 1.938 -16.639 11.217 1.00 0.00 H new ATOM 0 HA LYS A 29 1.539 -19.200 12.600 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.099 -20.027 10.249 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.050 -18.848 10.848 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.837 -17.114 9.487 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.317 -17.998 9.169 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.955 -18.130 7.183 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.970 -19.721 7.916 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.232 -17.875 8.757 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.299 -18.482 7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.424 -20.099 8.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.861 -20.762 8.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.467 -19.969 9.649 1.00 0.00 H new ATOM 502 N VAL A 30 4.077 -18.505 10.595 1.00 0.00 N ATOM 503 CA VAL A 30 5.425 -18.960 10.259 1.00 0.00 C ATOM 504 C VAL A 30 6.463 -17.849 10.294 1.00 0.00 C ATOM 505 O VAL A 30 7.405 -17.908 11.085 1.00 0.00 O ATOM 506 CB VAL A 30 5.472 -19.629 8.878 1.00 0.00 C ATOM 507 CG1 VAL A 30 5.386 -21.133 9.036 1.00 0.00 C ATOM 508 CG2 VAL A 30 4.357 -19.112 7.981 1.00 0.00 C ATOM 0 H VAL A 30 3.793 -17.634 10.147 1.00 0.00 H new ATOM 0 HA VAL A 30 5.675 -19.685 11.033 1.00 0.00 H new ATOM 0 HB VAL A 30 6.419 -19.378 8.400 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.420 -21.605 8.054 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.225 -21.484 9.636 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.451 -21.394 9.532 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.414 -19.603 7.009 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.392 -19.327 8.440 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.465 -18.035 7.850 1.00 0.00 H new ATOM 518 N ARG A 31 6.301 -16.847 9.431 1.00 0.00 N ATOM 519 CA ARG A 31 7.251 -15.742 9.373 1.00 0.00 C ATOM 520 C ARG A 31 7.614 -15.287 10.780 1.00 0.00 C ATOM 521 O ARG A 31 6.743 -14.934 11.573 1.00 0.00 O ATOM 522 CB ARG A 31 6.677 -14.584 8.560 1.00 0.00 C ATOM 523 CG ARG A 31 6.559 -14.890 7.077 1.00 0.00 C ATOM 524 CD ARG A 31 7.918 -15.146 6.445 1.00 0.00 C ATOM 525 NE ARG A 31 7.816 -15.410 5.012 1.00 0.00 N ATOM 526 CZ ARG A 31 8.858 -15.699 4.239 1.00 0.00 C ATOM 527 NH1 ARG A 31 10.077 -15.759 4.758 1.00 0.00 N ATOM 528 NH2 ARG A 31 8.682 -15.927 2.944 1.00 0.00 N ATOM 0 H ARG A 31 5.528 -16.779 8.769 1.00 0.00 H new ATOM 0 HA ARG A 31 8.158 -16.086 8.877 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.692 -14.329 8.950 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.310 -13.707 8.693 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.922 -15.763 6.935 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.074 -14.055 6.571 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.562 -14.282 6.609 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.392 -15.995 6.937 1.00 0.00 H new ATOM 0 HE ARG A 31 6.893 -15.370 4.580 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.217 -15.583 5.753 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.875 -15.981 4.162 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.746 -15.881 2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.482 -16.149 2.352 1.00 0.00 H new ATOM 542 N GLY A 32 8.903 -15.329 11.094 1.00 0.00 N ATOM 543 CA GLY A 32 9.348 -14.946 12.418 1.00 0.00 C ATOM 544 C GLY A 32 10.212 -13.681 12.506 1.00 0.00 C ATOM 545 O GLY A 32 10.440 -13.199 13.616 1.00 0.00 O ATOM 0 H GLY A 32 9.645 -15.620 10.457 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.469 -14.804 13.047 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.913 -15.776 12.842 1.00 0.00 H new ATOM 549 N PRO A 33 10.719 -13.097 11.392 1.00 0.00 N ATOM 550 CA PRO A 33 11.555 -11.892 11.474 1.00 0.00 C ATOM 551 C PRO A 33 10.738 -10.642 11.796 1.00 0.00 C ATOM 552 O PRO A 33 9.517 -10.661 11.698 1.00 0.00 O ATOM 553 CB PRO A 33 12.172 -11.792 10.080 1.00 0.00 C ATOM 554 CG PRO A 33 11.192 -12.457 9.179 1.00 0.00 C ATOM 555 CD PRO A 33 10.523 -13.532 9.993 1.00 0.00 C ATOM 0 HA PRO A 33 12.293 -11.959 12.273 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.331 -10.753 9.792 1.00 0.00 H new ATOM 0 HB3 PRO A 33 13.143 -12.286 10.041 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.460 -11.741 8.806 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.692 -12.884 8.309 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.465 -13.619 9.747 1.00 0.00 H new ATOM 0 HD3 PRO A 33 10.973 -14.508 9.812 1.00 0.00 H new ATOM 563 N PRO A 34 11.401 -9.546 12.217 1.00 0.00 N ATOM 564 CA PRO A 34 10.736 -8.289 12.539 1.00 0.00 C ATOM 565 C PRO A 34 10.750 -7.306 11.369 1.00 0.00 C ATOM 566 O PRO A 34 11.817 -6.909 10.899 1.00 0.00 O ATOM 567 CB PRO A 34 11.595 -7.766 13.686 1.00 0.00 C ATOM 568 CG PRO A 34 12.980 -8.257 13.386 1.00 0.00 C ATOM 569 CD PRO A 34 12.850 -9.445 12.455 1.00 0.00 C ATOM 0 HA PRO A 34 9.681 -8.416 12.780 1.00 0.00 H new ATOM 0 HB2 PRO A 34 11.564 -6.678 13.738 1.00 0.00 H new ATOM 0 HB3 PRO A 34 11.242 -8.141 14.647 1.00 0.00 H new ATOM 0 HG2 PRO A 34 13.574 -7.469 12.922 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.492 -8.544 14.304 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.398 -9.287 11.526 1.00 0.00 H new ATOM 0 HD3 PRO A 34 13.246 -10.354 12.908 1.00 0.00 H new ATOM 577 N VAL A 35 9.565 -6.910 10.901 1.00 0.00 N ATOM 578 CA VAL A 35 9.462 -5.979 9.782 1.00 0.00 C ATOM 579 C VAL A 35 8.263 -5.046 9.935 1.00 0.00 C ATOM 580 O VAL A 35 7.132 -5.490 10.137 1.00 0.00 O ATOM 581 CB VAL A 35 9.340 -6.714 8.431 1.00 0.00 C ATOM 582 CG1 VAL A 35 9.361 -5.724 7.277 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.449 -7.746 8.272 1.00 0.00 C ATOM 0 H VAL A 35 8.669 -7.219 11.279 1.00 0.00 H new ATOM 0 HA VAL A 35 10.382 -5.395 9.792 1.00 0.00 H new ATOM 0 HB VAL A 35 8.384 -7.238 8.417 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.274 -6.263 6.334 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.526 -5.031 7.377 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.298 -5.168 7.292 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.341 -8.251 7.312 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.418 -7.248 8.314 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.382 -8.478 9.076 1.00 0.00 H new ATOM 593 N SER A 36 8.530 -3.752 9.834 1.00 0.00 N ATOM 594 CA SER A 36 7.496 -2.727 9.931 1.00 0.00 C ATOM 595 C SER A 36 7.775 -1.632 8.909 1.00 0.00 C ATOM 596 O SER A 36 8.757 -0.899 9.030 1.00 0.00 O ATOM 597 CB SER A 36 7.454 -2.135 11.342 1.00 0.00 C ATOM 598 OG SER A 36 6.426 -1.167 11.457 1.00 0.00 O ATOM 0 H SER A 36 9.468 -3.381 9.683 1.00 0.00 H new ATOM 0 HA SER A 36 6.526 -3.179 9.724 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.292 -2.931 12.069 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.416 -1.679 11.577 1.00 0.00 H new ATOM 0 HG SER A 36 6.418 -0.805 12.367 1.00 0.00 H new ATOM 604 N CYS A 37 6.916 -1.526 7.900 1.00 0.00 N ATOM 605 CA CYS A 37 7.109 -0.532 6.849 1.00 0.00 C ATOM 606 C CYS A 37 5.807 0.155 6.459 1.00 0.00 C ATOM 607 O CYS A 37 5.338 0.035 5.327 1.00 0.00 O ATOM 608 CB CYS A 37 7.735 -1.200 5.631 1.00 0.00 C ATOM 609 SG CYS A 37 7.882 -3.013 5.778 1.00 0.00 S ATOM 0 H CYS A 37 6.087 -2.110 7.788 1.00 0.00 H new ATOM 0 HA CYS A 37 7.774 0.240 7.236 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.137 -0.964 4.751 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.726 -0.777 5.466 1.00 0.00 H new ATOM 614 N ILE A 38 5.228 0.876 7.407 1.00 0.00 N ATOM 615 CA ILE A 38 3.983 1.599 7.171 1.00 0.00 C ATOM 616 C ILE A 38 3.968 2.899 7.952 1.00 0.00 C ATOM 617 O ILE A 38 3.410 3.896 7.501 1.00 0.00 O ATOM 618 CB ILE A 38 2.751 0.761 7.572 1.00 0.00 C ATOM 619 CG1 ILE A 38 3.016 -0.731 7.353 1.00 0.00 C ATOM 620 CG2 ILE A 38 1.529 1.210 6.785 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.956 -1.628 7.953 1.00 0.00 C ATOM 0 H ILE A 38 5.600 0.978 8.351 1.00 0.00 H new ATOM 0 HA ILE A 38 3.932 1.806 6.102 1.00 0.00 H new ATOM 0 HB ILE A 38 2.557 0.918 8.633 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.082 -0.927 6.283 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.984 -0.987 7.785 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.667 0.610 7.078 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.328 2.261 6.994 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.715 1.081 5.719 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.209 -2.670 7.759 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.905 -1.461 9.029 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.989 -1.400 7.504 1.00 0.00 H new ATOM 633 N LYS A 39 4.586 2.882 9.125 1.00 0.00 N ATOM 634 CA LYS A 39 4.653 4.074 9.956 1.00 0.00 C ATOM 635 C LYS A 39 5.901 4.862 9.594 1.00 0.00 C ATOM 636 O LYS A 39 6.297 5.797 10.288 1.00 0.00 O ATOM 637 CB LYS A 39 4.637 3.732 11.453 1.00 0.00 C ATOM 638 CG LYS A 39 4.737 2.245 11.771 1.00 0.00 C ATOM 639 CD LYS A 39 3.450 1.501 11.430 1.00 0.00 C ATOM 640 CE LYS A 39 3.429 0.116 12.057 1.00 0.00 C ATOM 641 NZ LYS A 39 3.584 0.176 13.536 1.00 0.00 N ATOM 0 H LYS A 39 5.045 2.061 9.520 1.00 0.00 H new ATOM 0 HA LYS A 39 3.768 4.680 9.765 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.465 4.249 11.938 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.718 4.121 11.890 1.00 0.00 H new ATOM 0 HG2 LYS A 39 5.566 1.810 11.213 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.962 2.115 12.830 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.592 2.074 11.781 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.354 1.414 10.348 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.491 -0.381 11.810 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.231 -0.488 11.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.174 -0.679 13.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.594 0.233 13.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.093 1.016 13.903 1.00 0.00 H new ATOM 655 N ARG A 40 6.515 4.450 8.491 1.00 0.00 N ATOM 656 CA ARG A 40 7.706 5.097 7.973 1.00 0.00 C ATOM 657 C ARG A 40 7.455 5.546 6.546 1.00 0.00 C ATOM 658 O ARG A 40 6.681 4.925 5.819 1.00 0.00 O ATOM 659 CB ARG A 40 8.909 4.156 8.006 1.00 0.00 C ATOM 660 CG ARG A 40 8.538 2.681 7.952 1.00 0.00 C ATOM 661 CD ARG A 40 8.183 2.147 9.332 1.00 0.00 C ATOM 662 NE ARG A 40 9.291 2.291 10.273 1.00 0.00 N ATOM 663 CZ ARG A 40 9.134 2.567 11.564 1.00 0.00 C ATOM 664 NH1 ARG A 40 7.919 2.718 12.072 1.00 0.00 N ATOM 665 NH2 ARG A 40 10.195 2.689 12.351 1.00 0.00 N ATOM 0 H ARG A 40 6.198 3.657 7.933 1.00 0.00 H new ATOM 0 HA ARG A 40 7.929 5.957 8.604 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.562 4.388 7.165 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.481 4.344 8.915 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.693 2.541 7.278 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.371 2.110 7.542 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.311 2.678 9.714 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.907 1.095 9.254 1.00 0.00 H new ATOM 0 HE ARG A 40 10.240 2.173 9.919 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.100 2.622 11.472 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.803 2.930 13.063 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.132 2.571 11.966 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.074 2.901 13.341 1.00 0.00 H new ATOM 679 N ASP A 41 8.104 6.625 6.154 1.00 0.00 N ATOM 680 CA ASP A 41 7.943 7.161 4.825 1.00 0.00 C ATOM 681 C ASP A 41 9.235 7.813 4.378 1.00 0.00 C ATOM 682 O ASP A 41 9.233 8.815 3.661 1.00 0.00 O ATOM 683 CB ASP A 41 6.782 8.143 4.800 1.00 0.00 C ATOM 684 CG ASP A 41 6.985 9.311 5.745 1.00 0.00 C ATOM 685 OD1 ASP A 41 6.689 9.160 6.948 1.00 0.00 O ATOM 686 OD2 ASP A 41 7.438 10.378 5.281 1.00 0.00 O ATOM 0 H ASP A 41 8.751 7.148 6.745 1.00 0.00 H new ATOM 0 HA ASP A 41 7.713 6.356 4.128 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.652 8.520 3.786 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.863 7.620 5.066 1.00 0.00 H new ATOM 691 N SER A 42 10.338 7.234 4.840 1.00 0.00 N ATOM 692 CA SER A 42 11.671 7.710 4.514 1.00 0.00 C ATOM 693 C SER A 42 11.802 7.962 3.013 1.00 0.00 C ATOM 694 O SER A 42 10.912 7.600 2.242 1.00 0.00 O ATOM 695 CB SER A 42 12.695 6.663 4.962 1.00 0.00 C ATOM 696 OG SER A 42 13.623 7.212 5.881 1.00 0.00 O ATOM 0 H SER A 42 10.329 6.419 5.453 1.00 0.00 H new ATOM 0 HA SER A 42 11.853 8.652 5.032 1.00 0.00 H new ATOM 0 HB2 SER A 42 12.179 5.820 5.422 1.00 0.00 H new ATOM 0 HB3 SER A 42 13.226 6.275 4.093 1.00 0.00 H new ATOM 0 HG SER A 42 14.263 6.521 6.151 1.00 0.00 H new ATOM 702 N PRO A 43 12.906 8.592 2.569 1.00 0.00 N ATOM 703 CA PRO A 43 13.129 8.863 1.146 1.00 0.00 C ATOM 704 C PRO A 43 13.254 7.585 0.318 1.00 0.00 C ATOM 705 O PRO A 43 13.784 7.609 -0.793 1.00 0.00 O ATOM 706 CB PRO A 43 14.446 9.646 1.124 1.00 0.00 C ATOM 707 CG PRO A 43 15.112 9.327 2.418 1.00 0.00 C ATOM 708 CD PRO A 43 14.004 9.112 3.406 1.00 0.00 C ATOM 0 HA PRO A 43 12.292 9.405 0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.066 9.349 0.278 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.266 10.717 1.027 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.734 8.437 2.328 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.764 10.141 2.733 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.289 8.403 4.183 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.725 10.039 3.907 1.00 0.00 H new ATOM 716 N ILE A 44 12.764 6.467 0.861 1.00 0.00 N ATOM 717 CA ILE A 44 12.822 5.190 0.159 1.00 0.00 C ATOM 718 C ILE A 44 11.421 4.614 -0.018 1.00 0.00 C ATOM 719 O ILE A 44 11.243 3.532 -0.578 1.00 0.00 O ATOM 720 CB ILE A 44 13.700 4.171 0.916 1.00 0.00 C ATOM 721 CG1 ILE A 44 14.945 4.860 1.483 1.00 0.00 C ATOM 722 CG2 ILE A 44 14.097 3.024 -0.005 1.00 0.00 C ATOM 723 CD1 ILE A 44 15.818 3.950 2.320 1.00 0.00 C ATOM 0 H ILE A 44 12.325 6.424 1.781 1.00 0.00 H new ATOM 0 HA ILE A 44 13.267 5.375 -0.819 1.00 0.00 H new ATOM 0 HB ILE A 44 13.123 3.762 1.745 1.00 0.00 H new ATOM 0 HG12 ILE A 44 15.536 5.258 0.658 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.634 5.710 2.091 1.00 0.00 H new ATOM 0 HG21 ILE A 44 14.716 2.314 0.544 1.00 0.00 H new ATOM 0 HG22 ILE A 44 13.200 2.520 -0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 44 14.659 3.416 -0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 44 16.679 4.508 2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 44 15.244 3.572 3.166 1.00 0.00 H new ATOM 0 HD13 ILE A 44 16.160 3.113 1.711 1.00 0.00 H new ATOM 735 N GLN A 45 10.425 5.352 0.462 1.00 0.00 N ATOM 736 CA GLN A 45 9.034 4.924 0.368 1.00 0.00 C ATOM 737 C GLN A 45 8.147 6.047 -0.165 1.00 0.00 C ATOM 738 O GLN A 45 7.352 5.840 -1.081 1.00 0.00 O ATOM 739 CB GLN A 45 8.536 4.470 1.741 1.00 0.00 C ATOM 740 CG GLN A 45 9.202 3.195 2.233 1.00 0.00 C ATOM 741 CD GLN A 45 9.513 3.222 3.711 1.00 0.00 C ATOM 742 OE1 GLN A 45 10.486 2.619 4.163 1.00 0.00 O ATOM 743 NE2 GLN A 45 8.686 3.917 4.476 1.00 0.00 N ATOM 0 H GLN A 45 10.557 6.253 0.922 1.00 0.00 H new ATOM 0 HA GLN A 45 8.980 4.089 -0.331 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.712 5.266 2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 45 7.458 4.314 1.695 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.551 2.347 2.020 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.125 3.036 1.676 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.891 4.402 4.059 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.843 3.968 5.483 1.00 0.00 H new ATOM 752 N CYS A 46 8.289 7.235 0.416 1.00 0.00 N ATOM 753 CA CYS A 46 7.497 8.389 0.002 1.00 0.00 C ATOM 754 C CYS A 46 8.053 9.009 -1.275 1.00 0.00 C ATOM 755 O CYS A 46 7.300 9.504 -2.113 1.00 0.00 O ATOM 756 CB CYS A 46 7.466 9.439 1.114 1.00 0.00 C ATOM 757 SG CYS A 46 6.807 11.059 0.596 1.00 0.00 S ATOM 0 H CYS A 46 8.945 7.424 1.174 1.00 0.00 H new ATOM 0 HA CYS A 46 6.482 8.043 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.862 9.061 1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.477 9.576 1.497 1.00 0.00 H new