USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 383 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 17 GLN : amide:sc= -1.94! C(o=-1.1!,f=-3.5!) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.853 K(o=-1.1,f=-2.3) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.127 (180deg=-0.127) USER MOD Single : A 4 SER OG : rot -34:sc= 1.26 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.86) USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 1.22 (180deg=1.18) USER MOD Single : A 31 GLN : amide:sc= -0.946 K(o=-0.95,f=-0.2) USER MOD Single : A 42 GLN : amide:sc= -0.234 K(o=-0.23,f=-3.3!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -15.566 2.143 1.385 1.00 0.00 N HETATM 2 CA PCA A 1 -14.311 1.408 1.524 1.00 0.00 C HETATM 3 CB PCA A 1 -14.684 -0.053 1.685 1.00 0.00 C HETATM 4 CG PCA A 1 -16.193 -0.119 1.563 1.00 0.00 C HETATM 5 CD PCA A 1 -16.588 1.309 1.227 1.00 0.00 C HETATM 6 OE PCA A 1 -17.711 1.626 0.840 1.00 0.00 O HETATM 7 C PCA A 1 -13.453 1.585 0.295 1.00 0.00 C HETATM 8 O PCA A 1 -12.221 1.474 0.349 1.00 0.00 O HETATM 0 H2 PCA A 1 -16.143 2.009 2.240 1.00 0.00 H new HETATM 0 HA PCA A 1 -13.741 1.773 2.378 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.204 -0.664 0.920 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.354 -0.435 2.651 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -16.502 -0.814 0.783 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.656 -0.455 2.491 1.00 0.00 H new ATOM 15 N ARG A 2 -14.108 1.885 -0.812 1.00 0.00 N ATOM 16 CA ARG A 2 -13.426 2.069 -2.068 1.00 0.00 C ATOM 17 C ARG A 2 -12.532 3.293 -2.024 1.00 0.00 C ATOM 18 O ARG A 2 -12.978 4.409 -1.702 1.00 0.00 O ATOM 19 CB ARG A 2 -14.403 2.137 -3.251 1.00 0.00 C ATOM 20 CG ARG A 2 -15.440 3.250 -3.168 1.00 0.00 C ATOM 21 CD ARG A 2 -16.345 3.249 -4.377 1.00 0.00 C ATOM 22 NE ARG A 2 -17.075 1.988 -4.504 1.00 0.00 N ATOM 23 CZ ARG A 2 -17.603 1.522 -5.627 1.00 0.00 C ATOM 24 NH1 ARG A 2 -17.502 2.226 -6.753 1.00 0.00 N ATOM 25 NH2 ARG A 2 -18.243 0.355 -5.621 1.00 0.00 N ATOM 0 H ARG A 2 -15.120 2.006 -0.860 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.797 1.193 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -13.829 2.263 -4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -14.923 1.182 -3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -16.037 3.127 -2.264 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.937 4.214 -3.089 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -17.054 4.074 -4.302 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.752 3.419 -5.276 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.187 1.423 -3.662 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.018 3.124 -6.751 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -17.908 1.867 -7.617 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.326 -0.177 -4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -18.651 -0.007 -6.483 1.00 0.00 H new ATOM 39 N GLY A 3 -11.282 3.083 -2.317 1.00 0.00 N ATOM 40 CA GLY A 3 -10.331 4.156 -2.307 1.00 0.00 C ATOM 41 C GLY A 3 -9.449 4.133 -1.081 1.00 0.00 C ATOM 42 O GLY A 3 -8.375 4.741 -1.076 1.00 0.00 O ATOM 0 H GLY A 3 -10.896 2.173 -2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -9.709 4.095 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.861 5.108 -2.352 1.00 0.00 H new ATOM 46 N SER A 4 -9.876 3.443 -0.049 1.00 0.00 N ATOM 47 CA SER A 4 -9.102 3.364 1.163 1.00 0.00 C ATOM 48 C SER A 4 -8.143 2.163 1.105 1.00 0.00 C ATOM 49 O SER A 4 -8.582 1.005 1.082 1.00 0.00 O ATOM 50 CB SER A 4 -10.025 3.289 2.371 1.00 0.00 C ATOM 51 OG SER A 4 -10.883 4.436 2.418 1.00 0.00 O ATOM 0 H SER A 4 -10.756 2.929 -0.027 1.00 0.00 H new ATOM 0 HA SER A 4 -8.497 4.265 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.625 2.380 2.322 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.434 3.232 3.285 1.00 0.00 H new ATOM 0 HG SER A 4 -10.404 5.217 2.071 1.00 0.00 H new ATOM 57 N PRO A 5 -6.818 2.429 1.110 1.00 0.00 N ATOM 58 CA PRO A 5 -5.787 1.407 0.916 1.00 0.00 C ATOM 59 C PRO A 5 -5.851 0.251 1.909 1.00 0.00 C ATOM 60 O PRO A 5 -5.667 -0.881 1.520 1.00 0.00 O ATOM 61 CB PRO A 5 -4.461 2.170 1.056 1.00 0.00 C ATOM 62 CG PRO A 5 -4.816 3.459 1.703 1.00 0.00 C ATOM 63 CD PRO A 5 -6.223 3.760 1.292 1.00 0.00 C ATOM 0 HA PRO A 5 -5.917 0.924 -0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.747 1.610 1.660 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.997 2.333 0.083 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.735 3.385 2.787 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.140 4.253 1.386 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.750 4.335 2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.257 4.344 0.372 1.00 0.00 H new ATOM 71 N ARG A 6 -6.171 0.532 3.180 1.00 0.00 N ATOM 72 CA ARG A 6 -6.172 -0.531 4.203 1.00 0.00 C ATOM 73 C ARG A 6 -7.355 -1.467 4.021 1.00 0.00 C ATOM 74 O ARG A 6 -7.283 -2.645 4.365 1.00 0.00 O ATOM 75 CB ARG A 6 -6.128 0.018 5.644 1.00 0.00 C ATOM 76 CG ARG A 6 -7.333 0.853 6.049 1.00 0.00 C ATOM 77 CD ARG A 6 -7.246 1.313 7.502 1.00 0.00 C ATOM 78 NE ARG A 6 -7.241 0.190 8.460 1.00 0.00 N ATOM 79 CZ ARG A 6 -7.260 0.327 9.799 1.00 0.00 C ATOM 80 NH1 ARG A 6 -7.215 1.536 10.349 1.00 0.00 N ATOM 81 NH2 ARG A 6 -7.309 -0.747 10.585 1.00 0.00 N ATOM 0 H ARG A 6 -6.426 1.459 3.521 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.252 -1.096 4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.037 -0.821 6.334 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.229 0.624 5.759 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.407 1.723 5.397 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.243 0.270 5.907 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.340 1.904 7.637 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.089 1.968 7.722 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.222 -0.757 8.081 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.166 2.365 9.756 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.230 1.635 11.364 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.332 -1.680 10.173 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.323 -0.637 11.599 1.00 0.00 H new ATOM 95 N ALA A 7 -8.426 -0.945 3.445 1.00 0.00 N ATOM 96 CA ALA A 7 -9.604 -1.735 3.192 1.00 0.00 C ATOM 97 C ALA A 7 -9.298 -2.721 2.094 1.00 0.00 C ATOM 98 O ALA A 7 -9.502 -3.933 2.251 1.00 0.00 O ATOM 99 CB ALA A 7 -10.780 -0.845 2.812 1.00 0.00 C ATOM 0 H ALA A 7 -8.496 0.027 3.145 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.884 -2.274 4.097 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.658 -1.463 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.990 -0.152 3.627 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.534 -0.282 1.911 1.00 0.00 H new ATOM 105 N GLU A 8 -8.747 -2.191 1.009 1.00 0.00 N ATOM 106 CA GLU A 8 -8.345 -2.973 -0.147 1.00 0.00 C ATOM 107 C GLU A 8 -7.280 -3.986 0.248 1.00 0.00 C ATOM 108 O GLU A 8 -7.308 -5.127 -0.186 1.00 0.00 O ATOM 109 CB GLU A 8 -7.772 -2.057 -1.215 1.00 0.00 C ATOM 110 CG GLU A 8 -8.697 -0.945 -1.659 1.00 0.00 C ATOM 111 CD GLU A 8 -8.092 -0.131 -2.765 1.00 0.00 C ATOM 112 OE1 GLU A 8 -7.180 0.681 -2.495 1.00 0.00 O ATOM 113 OE2 GLU A 8 -8.503 -0.302 -3.933 1.00 0.00 O ATOM 0 H GLU A 8 -8.566 -1.192 0.909 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.221 -3.494 -0.533 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.850 -1.615 -0.838 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.505 -2.658 -2.084 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.643 -1.370 -1.995 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.922 -0.298 -0.811 1.00 0.00 H new ATOM 120 N TYR A 9 -6.368 -3.541 1.087 1.00 0.00 N ATOM 121 CA TYR A 9 -5.247 -4.318 1.602 1.00 0.00 C ATOM 122 C TYR A 9 -5.715 -5.636 2.206 1.00 0.00 C ATOM 123 O TYR A 9 -5.279 -6.712 1.788 1.00 0.00 O ATOM 124 CB TYR A 9 -4.560 -3.484 2.667 1.00 0.00 C ATOM 125 CG TYR A 9 -3.293 -4.038 3.232 1.00 0.00 C ATOM 126 CD1 TYR A 9 -2.091 -3.711 2.671 1.00 0.00 C ATOM 127 CD2 TYR A 9 -3.300 -4.833 4.350 1.00 0.00 C ATOM 128 CE1 TYR A 9 -0.916 -4.147 3.191 1.00 0.00 C ATOM 129 CE2 TYR A 9 -2.137 -5.300 4.892 1.00 0.00 C ATOM 130 CZ TYR A 9 -0.929 -4.949 4.306 1.00 0.00 C ATOM 131 OH TYR A 9 0.264 -5.381 4.849 1.00 0.00 O ATOM 0 H TYR A 9 -6.384 -2.587 1.448 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.565 -4.556 0.786 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.345 -2.502 2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.262 -3.332 3.487 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.076 -3.088 1.789 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.242 -5.094 4.809 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.021 -3.866 2.732 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.157 -5.935 5.766 1.00 0.00 H new ATOM 0 HH TYR A 9 0.083 -5.939 5.634 1.00 0.00 H new ATOM 141 N GLU A 10 -6.609 -5.550 3.171 1.00 0.00 N ATOM 142 CA GLU A 10 -7.115 -6.730 3.838 1.00 0.00 C ATOM 143 C GLU A 10 -7.903 -7.613 2.873 1.00 0.00 C ATOM 144 O GLU A 10 -7.880 -8.837 2.990 1.00 0.00 O ATOM 145 CB GLU A 10 -7.953 -6.355 5.046 1.00 0.00 C ATOM 146 CG GLU A 10 -7.179 -5.683 6.161 1.00 0.00 C ATOM 147 CD GLU A 10 -6.162 -6.603 6.788 1.00 0.00 C ATOM 148 OE1 GLU A 10 -4.967 -6.502 6.474 1.00 0.00 O ATOM 149 OE2 GLU A 10 -6.542 -7.448 7.623 1.00 0.00 O ATOM 0 H GLU A 10 -7.000 -4.671 3.511 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.260 -7.306 4.191 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.754 -5.690 4.725 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.425 -7.256 5.439 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.674 -4.800 5.769 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.874 -5.338 6.926 1.00 0.00 H new ATOM 156 N VAL A 11 -8.564 -6.994 1.904 1.00 0.00 N ATOM 157 CA VAL A 11 -9.293 -7.730 0.880 1.00 0.00 C ATOM 158 C VAL A 11 -8.300 -8.477 -0.031 1.00 0.00 C ATOM 159 O VAL A 11 -8.510 -9.638 -0.358 1.00 0.00 O ATOM 160 CB VAL A 11 -10.231 -6.803 0.046 1.00 0.00 C ATOM 161 CG1 VAL A 11 -10.922 -7.577 -1.058 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.276 -6.165 0.944 1.00 0.00 C ATOM 0 H VAL A 11 -8.610 -5.980 1.806 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.935 -8.456 1.379 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.614 -6.026 -0.405 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.569 -6.906 -1.623 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.174 -8.006 -1.725 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.521 -8.377 -0.622 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.923 -5.521 0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.874 -6.944 1.416 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.782 -5.571 1.713 1.00 0.00 H new ATOM 172 N CYS A 12 -7.214 -7.800 -0.398 1.00 0.00 N ATOM 173 CA CYS A 12 -6.102 -8.380 -1.174 1.00 0.00 C ATOM 174 C CYS A 12 -5.607 -9.655 -0.504 1.00 0.00 C ATOM 175 O CYS A 12 -5.452 -10.707 -1.146 1.00 0.00 O ATOM 176 CB CYS A 12 -4.941 -7.354 -1.275 1.00 0.00 C ATOM 177 SG CYS A 12 -3.335 -8.046 -1.822 1.00 0.00 S ATOM 0 H CYS A 12 -7.072 -6.817 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.457 -8.621 -2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.234 -6.565 -1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.804 -6.887 -0.300 1.00 0.00 H new ATOM 182 N ARG A 13 -5.413 -9.564 0.797 1.00 0.00 N ATOM 183 CA ARG A 13 -4.946 -10.678 1.592 1.00 0.00 C ATOM 184 C ARG A 13 -6.018 -11.765 1.622 1.00 0.00 C ATOM 185 O ARG A 13 -5.745 -12.920 1.339 1.00 0.00 O ATOM 186 CB ARG A 13 -4.616 -10.196 3.010 1.00 0.00 C ATOM 187 CG ARG A 13 -3.652 -9.025 3.029 1.00 0.00 C ATOM 188 CD ARG A 13 -3.428 -8.475 4.424 1.00 0.00 C ATOM 189 NE ARG A 13 -2.521 -9.285 5.239 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.191 -9.001 6.502 1.00 0.00 C ATOM 191 NH1 ARG A 13 -2.866 -8.077 7.185 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.196 -9.650 7.086 1.00 0.00 N ATOM 0 H ARG A 13 -5.576 -8.711 1.333 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.041 -11.095 1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.539 -9.908 3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.187 -11.022 3.578 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.697 -9.339 2.609 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.037 -8.232 2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.027 -7.464 4.346 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.389 -8.398 4.933 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.115 -10.119 4.816 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.641 -7.581 6.744 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.608 -7.866 8.149 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.683 -10.366 6.572 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.943 -9.434 8.050 1.00 0.00 H new ATOM 206 N LEU A 14 -7.250 -11.348 1.885 1.00 0.00 N ATOM 207 CA LEU A 14 -8.421 -12.227 1.977 1.00 0.00 C ATOM 208 C LEU A 14 -8.620 -13.054 0.706 1.00 0.00 C ATOM 209 O LEU A 14 -8.916 -14.251 0.772 1.00 0.00 O ATOM 210 CB LEU A 14 -9.662 -11.379 2.245 1.00 0.00 C ATOM 211 CG LEU A 14 -11.007 -12.094 2.264 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.076 -13.135 3.370 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.118 -11.083 2.404 1.00 0.00 C ATOM 0 H LEU A 14 -7.474 -10.366 2.045 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.256 -12.927 2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.530 -10.883 3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.706 -10.597 1.487 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.125 -12.626 1.320 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.051 -13.623 3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.295 -13.880 3.218 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.932 -12.650 4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.079 -11.598 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.990 -10.529 3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.089 -10.391 1.562 1.00 0.00 H new ATOM 225 N ARG A 15 -8.469 -12.412 -0.441 1.00 0.00 N ATOM 226 CA ARG A 15 -8.594 -13.086 -1.727 1.00 0.00 C ATOM 227 C ARG A 15 -7.588 -14.217 -1.819 1.00 0.00 C ATOM 228 O ARG A 15 -7.937 -15.349 -2.148 1.00 0.00 O ATOM 229 CB ARG A 15 -8.408 -12.105 -2.894 1.00 0.00 C ATOM 230 CG ARG A 15 -9.477 -11.026 -2.976 1.00 0.00 C ATOM 231 CD ARG A 15 -9.182 -10.034 -4.086 1.00 0.00 C ATOM 232 NE ARG A 15 -10.186 -8.960 -4.147 1.00 0.00 N ATOM 233 CZ ARG A 15 -10.014 -7.772 -4.753 1.00 0.00 C ATOM 234 NH1 ARG A 15 -8.855 -7.478 -5.330 1.00 0.00 N ATOM 235 NH2 ARG A 15 -11.001 -6.876 -4.769 1.00 0.00 N ATOM 0 H ARG A 15 -8.258 -11.416 -0.509 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.601 -13.497 -1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.432 -11.628 -2.801 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.401 -12.666 -3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.449 -11.488 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.538 -10.500 -2.023 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.195 -9.599 -3.930 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.153 -10.557 -5.042 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.084 -9.130 -3.694 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.092 -8.154 -5.315 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.728 -6.576 -5.789 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.892 -7.090 -4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.866 -5.976 -5.230 1.00 0.00 H new ATOM 249 N CYS A 16 -6.372 -13.929 -1.444 1.00 0.00 N ATOM 250 CA CYS A 16 -5.319 -14.904 -1.501 1.00 0.00 C ATOM 251 C CYS A 16 -5.431 -15.966 -0.412 1.00 0.00 C ATOM 252 O CYS A 16 -5.078 -17.108 -0.644 1.00 0.00 O ATOM 253 CB CYS A 16 -3.967 -14.234 -1.484 1.00 0.00 C ATOM 254 SG CYS A 16 -3.669 -13.185 -2.938 1.00 0.00 S ATOM 0 H CYS A 16 -6.084 -13.016 -1.092 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.430 -15.432 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.881 -13.627 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.191 -14.998 -1.430 1.00 0.00 H new ATOM 259 N GLN A 17 -5.952 -15.602 0.759 1.00 0.00 N ATOM 260 CA GLN A 17 -6.122 -16.574 1.851 1.00 0.00 C ATOM 261 C GLN A 17 -7.103 -17.671 1.449 1.00 0.00 C ATOM 262 O GLN A 17 -7.004 -18.808 1.911 1.00 0.00 O ATOM 263 CB GLN A 17 -6.623 -15.913 3.148 1.00 0.00 C ATOM 264 CG GLN A 17 -5.707 -14.855 3.748 1.00 0.00 C ATOM 265 CD GLN A 17 -4.301 -15.349 4.006 1.00 0.00 C ATOM 266 OE1 GLN A 17 -3.429 -15.229 3.154 1.00 0.00 O ATOM 267 NE2 GLN A 17 -4.067 -15.893 5.164 1.00 0.00 N ATOM 0 H GLN A 17 -6.262 -14.656 0.980 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.137 -17.002 2.039 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.593 -15.457 2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.783 -16.693 3.893 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.665 -13.999 3.075 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.137 -14.503 4.685 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.818 -15.976 5.849 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.133 -16.236 5.387 1.00 0.00 H new ATOM 276 N VAL A 18 -8.042 -17.322 0.599 1.00 0.00 N ATOM 277 CA VAL A 18 -9.055 -18.254 0.147 1.00 0.00 C ATOM 278 C VAL A 18 -8.644 -18.949 -1.170 1.00 0.00 C ATOM 279 O VAL A 18 -8.702 -20.184 -1.280 1.00 0.00 O ATOM 280 CB VAL A 18 -10.420 -17.521 -0.036 1.00 0.00 C ATOM 281 CG1 VAL A 18 -11.500 -18.453 -0.558 1.00 0.00 C ATOM 282 CG2 VAL A 18 -10.863 -16.892 1.279 1.00 0.00 C ATOM 0 H VAL A 18 -8.127 -16.387 0.201 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.160 -19.024 0.911 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.272 -16.738 -0.780 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.433 -17.901 -0.671 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.197 -18.855 -1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.645 -19.272 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.817 -16.384 1.136 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.975 -17.670 2.035 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.114 -16.172 1.608 1.00 0.00 H new ATOM 292 N ALA A 19 -8.195 -18.163 -2.138 1.00 0.00 N ATOM 293 CA ALA A 19 -7.886 -18.686 -3.465 1.00 0.00 C ATOM 294 C ALA A 19 -6.515 -19.345 -3.550 1.00 0.00 C ATOM 295 O ALA A 19 -6.394 -20.466 -4.059 1.00 0.00 O ATOM 296 CB ALA A 19 -8.019 -17.595 -4.512 1.00 0.00 C ATOM 0 H ALA A 19 -8.036 -17.161 -2.031 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.617 -19.470 -3.664 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.785 -18.004 -5.495 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.040 -17.213 -4.512 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.328 -16.784 -4.282 1.00 0.00 H new ATOM 302 N GLU A 20 -5.492 -18.681 -3.054 1.00 0.00 N ATOM 303 CA GLU A 20 -4.151 -19.210 -3.161 1.00 0.00 C ATOM 304 C GLU A 20 -3.953 -20.311 -2.138 1.00 0.00 C ATOM 305 O GLU A 20 -4.146 -20.103 -0.946 1.00 0.00 O ATOM 306 CB GLU A 20 -3.090 -18.120 -2.980 1.00 0.00 C ATOM 307 CG GLU A 20 -3.202 -16.956 -3.957 1.00 0.00 C ATOM 308 CD GLU A 20 -3.174 -17.377 -5.408 1.00 0.00 C ATOM 309 OE1 GLU A 20 -2.090 -17.723 -5.929 1.00 0.00 O ATOM 310 OE2 GLU A 20 -4.231 -17.320 -6.074 1.00 0.00 O ATOM 0 H GLU A 20 -5.563 -17.782 -2.577 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.030 -19.617 -4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.157 -17.732 -1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.103 -18.571 -3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.129 -16.417 -3.762 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.384 -16.259 -3.774 1.00 0.00 H new ATOM 317 N ARG A 21 -3.585 -21.478 -2.590 1.00 0.00 N ATOM 318 CA ARG A 21 -3.409 -22.607 -1.687 1.00 0.00 C ATOM 319 C ARG A 21 -1.990 -22.735 -1.199 1.00 0.00 C ATOM 320 O ARG A 21 -1.652 -23.647 -0.445 1.00 0.00 O ATOM 321 CB ARG A 21 -3.916 -23.907 -2.292 1.00 0.00 C ATOM 322 CG ARG A 21 -5.409 -23.904 -2.540 1.00 0.00 C ATOM 323 CD ARG A 21 -5.907 -25.245 -3.038 1.00 0.00 C ATOM 324 NE ARG A 21 -5.707 -26.327 -2.058 1.00 0.00 N ATOM 325 CZ ARG A 21 -6.351 -27.506 -2.076 1.00 0.00 C ATOM 326 NH1 ARG A 21 -7.240 -27.773 -3.034 1.00 0.00 N ATOM 327 NH2 ARG A 21 -6.096 -28.414 -1.141 1.00 0.00 N ATOM 0 H ARG A 21 -3.399 -21.683 -3.572 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.025 -22.399 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.398 -24.089 -3.233 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.666 -24.733 -1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.929 -23.645 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.653 -23.133 -3.271 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.968 -25.168 -3.276 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.390 -25.499 -3.963 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.030 -26.169 -1.311 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.434 -27.081 -3.757 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.726 -28.670 -3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.412 -28.216 -0.411 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.584 -29.310 -1.153 1.00 0.00 H new ATOM 341 N GLY A 22 -1.166 -21.844 -1.636 1.00 0.00 N ATOM 342 CA GLY A 22 0.188 -21.811 -1.174 1.00 0.00 C ATOM 343 C GLY A 22 0.355 -20.671 -0.219 1.00 0.00 C ATOM 344 O GLY A 22 -0.130 -19.562 -0.488 1.00 0.00 O ATOM 0 H GLY A 22 -1.404 -21.123 -2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.441 -22.751 -0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.870 -21.698 -2.017 1.00 0.00 H new ATOM 348 N VAL A 23 1.064 -20.901 0.859 1.00 0.00 N ATOM 349 CA VAL A 23 1.220 -19.891 1.889 1.00 0.00 C ATOM 350 C VAL A 23 2.173 -18.815 1.409 1.00 0.00 C ATOM 351 O VAL A 23 2.004 -17.637 1.726 1.00 0.00 O ATOM 352 CB VAL A 23 1.703 -20.499 3.237 1.00 0.00 C ATOM 353 CG1 VAL A 23 1.766 -19.437 4.334 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.785 -21.635 3.660 1.00 0.00 C ATOM 0 H VAL A 23 1.545 -21.780 1.050 1.00 0.00 H new ATOM 0 HA VAL A 23 0.242 -19.448 2.077 1.00 0.00 H new ATOM 0 HB VAL A 23 2.710 -20.890 3.088 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.107 -19.894 5.263 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.461 -18.651 4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.775 -19.008 4.483 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.134 -22.052 4.605 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.230 -21.256 3.783 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.792 -22.412 2.896 1.00 0.00 H new ATOM 364 N GLU A 24 3.147 -19.213 0.588 1.00 0.00 N ATOM 365 CA GLU A 24 4.084 -18.262 0.031 1.00 0.00 C ATOM 366 C GLU A 24 3.345 -17.260 -0.835 1.00 0.00 C ATOM 367 O GLU A 24 3.629 -16.086 -0.797 1.00 0.00 O ATOM 368 CB GLU A 24 5.194 -18.932 -0.789 1.00 0.00 C ATOM 369 CG GLU A 24 4.711 -19.697 -2.012 1.00 0.00 C ATOM 370 CD GLU A 24 5.820 -20.003 -2.968 1.00 0.00 C ATOM 371 OE1 GLU A 24 6.074 -19.192 -3.873 1.00 0.00 O ATOM 372 OE2 GLU A 24 6.466 -21.054 -2.832 1.00 0.00 O ATOM 0 H GLU A 24 3.299 -20.180 0.302 1.00 0.00 H new ATOM 0 HA GLU A 24 4.563 -17.757 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.900 -18.167 -1.112 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.741 -19.618 -0.142 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.243 -20.628 -1.693 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.945 -19.114 -2.523 1.00 0.00 H new ATOM 379 N GLN A 25 2.351 -17.747 -1.563 1.00 0.00 N ATOM 380 CA GLN A 25 1.567 -16.927 -2.459 1.00 0.00 C ATOM 381 C GLN A 25 0.760 -15.938 -1.659 1.00 0.00 C ATOM 382 O GLN A 25 0.755 -14.756 -1.949 1.00 0.00 O ATOM 383 CB GLN A 25 0.661 -17.799 -3.321 1.00 0.00 C ATOM 384 CG GLN A 25 1.422 -18.787 -4.194 1.00 0.00 C ATOM 385 CD GLN A 25 2.373 -18.101 -5.154 1.00 0.00 C ATOM 386 OE1 GLN A 25 2.137 -16.979 -5.590 1.00 0.00 O ATOM 387 NE2 GLN A 25 3.445 -18.758 -5.485 1.00 0.00 N ATOM 0 H GLN A 25 2.069 -18.727 -1.545 1.00 0.00 H new ATOM 0 HA GLN A 25 2.234 -16.379 -3.124 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.023 -18.349 -2.675 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.051 -17.158 -3.958 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.984 -19.471 -3.558 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.711 -19.389 -4.760 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.610 -19.690 -5.104 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.121 -18.342 -6.126 1.00 0.00 H new ATOM 396 N GLN A 26 0.136 -16.436 -0.612 1.00 0.00 N ATOM 397 CA GLN A 26 -0.638 -15.624 0.316 1.00 0.00 C ATOM 398 C GLN A 26 0.249 -14.531 0.938 1.00 0.00 C ATOM 399 O GLN A 26 -0.173 -13.374 1.059 1.00 0.00 O ATOM 400 CB GLN A 26 -1.223 -16.522 1.403 1.00 0.00 C ATOM 401 CG GLN A 26 -2.226 -17.557 0.903 1.00 0.00 C ATOM 402 CD GLN A 26 -2.618 -18.571 1.973 1.00 0.00 C ATOM 403 OE1 GLN A 26 -2.603 -18.283 3.163 1.00 0.00 O ATOM 404 NE2 GLN A 26 -3.007 -19.745 1.553 1.00 0.00 N ATOM 0 H GLN A 26 0.150 -17.428 -0.375 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.451 -15.135 -0.221 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.406 -17.040 1.905 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.710 -15.895 2.150 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.121 -17.046 0.549 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.801 -18.084 0.049 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.008 -19.955 0.555 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.310 -20.452 2.223 1.00 0.00 H new ATOM 413 N ARG A 27 1.472 -14.898 1.299 1.00 0.00 N ATOM 414 CA ARG A 27 2.433 -13.947 1.840 1.00 0.00 C ATOM 415 C ARG A 27 2.867 -12.947 0.781 1.00 0.00 C ATOM 416 O ARG A 27 2.952 -11.762 1.053 1.00 0.00 O ATOM 417 CB ARG A 27 3.657 -14.646 2.444 1.00 0.00 C ATOM 418 CG ARG A 27 3.375 -15.455 3.703 1.00 0.00 C ATOM 419 CD ARG A 27 2.798 -14.578 4.799 1.00 0.00 C ATOM 420 NE ARG A 27 2.629 -15.300 6.060 1.00 0.00 N ATOM 421 CZ ARG A 27 1.784 -14.953 7.036 1.00 0.00 C ATOM 422 NH1 ARG A 27 0.890 -13.985 6.847 1.00 0.00 N ATOM 423 NH2 ARG A 27 1.801 -15.609 8.185 1.00 0.00 N ATOM 0 H ARG A 27 1.823 -15.853 1.226 1.00 0.00 H new ATOM 0 HA ARG A 27 1.928 -13.410 2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.087 -15.308 1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.411 -13.893 2.674 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.678 -16.260 3.473 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.296 -15.921 4.053 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.454 -13.722 4.959 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.834 -14.185 4.476 1.00 0.00 H new ATOM 0 HE ARG A 27 3.200 -16.133 6.206 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.845 -13.500 5.951 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.250 -13.728 7.598 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.458 -16.377 8.324 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.158 -15.347 8.932 1.00 0.00 H new ATOM 437 N LYS A 28 3.117 -13.427 -0.428 1.00 0.00 N ATOM 438 CA LYS A 28 3.503 -12.567 -1.547 1.00 0.00 C ATOM 439 C LYS A 28 2.392 -11.590 -1.882 1.00 0.00 C ATOM 440 O LYS A 28 2.652 -10.465 -2.260 1.00 0.00 O ATOM 441 CB LYS A 28 3.928 -13.395 -2.760 1.00 0.00 C ATOM 442 CG LYS A 28 5.231 -14.139 -2.520 1.00 0.00 C ATOM 443 CD LYS A 28 5.559 -15.123 -3.625 1.00 0.00 C ATOM 444 CE LYS A 28 6.884 -15.806 -3.335 1.00 0.00 C ATOM 445 NZ LYS A 28 7.228 -16.843 -4.320 1.00 0.00 N ATOM 0 H LYS A 28 3.060 -14.417 -0.665 1.00 0.00 H new ATOM 0 HA LYS A 28 4.371 -11.981 -1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.142 -14.111 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.040 -12.740 -3.624 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.044 -13.418 -2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.170 -14.672 -1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.767 -15.867 -3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.610 -14.604 -4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.675 -15.056 -3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.845 -16.255 -2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.133 -17.283 -4.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.482 -17.568 -4.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.312 -16.412 -5.263 1.00 0.00 H new ATOM 459 N CYS A 29 1.166 -12.026 -1.706 1.00 0.00 N ATOM 460 CA CYS A 29 0.003 -11.169 -1.839 1.00 0.00 C ATOM 461 C CYS A 29 0.076 -10.007 -0.853 1.00 0.00 C ATOM 462 O CYS A 29 -0.147 -8.846 -1.222 1.00 0.00 O ATOM 463 CB CYS A 29 -1.266 -11.987 -1.633 1.00 0.00 C ATOM 464 SG CYS A 29 -1.661 -13.097 -3.010 1.00 0.00 S ATOM 0 H CYS A 29 0.943 -12.992 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.016 -10.748 -2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.161 -12.577 -0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.103 -11.306 -1.477 1.00 0.00 H new ATOM 469 N GLU A 30 0.438 -10.319 0.385 1.00 0.00 N ATOM 470 CA GLU A 30 0.608 -9.315 1.421 1.00 0.00 C ATOM 471 C GLU A 30 1.736 -8.384 1.033 1.00 0.00 C ATOM 472 O GLU A 30 1.577 -7.174 1.058 1.00 0.00 O ATOM 473 CB GLU A 30 0.923 -9.981 2.759 1.00 0.00 C ATOM 474 CG GLU A 30 -0.162 -10.907 3.246 1.00 0.00 C ATOM 475 CD GLU A 30 0.204 -11.652 4.507 1.00 0.00 C ATOM 476 OE1 GLU A 30 0.116 -12.888 4.522 1.00 0.00 O ATOM 477 OE2 GLU A 30 0.562 -11.019 5.515 1.00 0.00 O ATOM 0 H GLU A 30 0.621 -11.273 0.696 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.317 -8.748 1.525 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.852 -10.543 2.665 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.092 -9.208 3.509 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.069 -10.329 3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.393 -11.628 2.462 1.00 0.00 H new ATOM 484 N GLN A 31 2.849 -8.980 0.633 1.00 0.00 N ATOM 485 CA GLN A 31 4.040 -8.262 0.199 1.00 0.00 C ATOM 486 C GLN A 31 3.722 -7.279 -0.936 1.00 0.00 C ATOM 487 O GLN A 31 3.913 -6.081 -0.781 1.00 0.00 O ATOM 488 CB GLN A 31 5.103 -9.248 -0.268 1.00 0.00 C ATOM 489 CG GLN A 31 5.659 -10.165 0.812 1.00 0.00 C ATOM 490 CD GLN A 31 6.543 -11.272 0.244 1.00 0.00 C ATOM 491 OE1 GLN A 31 6.644 -12.368 0.825 1.00 0.00 O ATOM 492 NE2 GLN A 31 7.149 -11.025 -0.901 1.00 0.00 N ATOM 0 H GLN A 31 2.953 -9.994 0.600 1.00 0.00 H new ATOM 0 HA GLN A 31 4.412 -7.693 1.051 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.680 -9.864 -1.062 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.929 -8.687 -0.705 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.235 -9.574 1.524 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.833 -10.612 1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.043 -10.114 -1.348 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.724 -11.745 -1.339 1.00 0.00 H new ATOM 501 N VAL A 32 3.186 -7.794 -2.042 1.00 0.00 N ATOM 502 CA VAL A 32 2.880 -6.983 -3.225 1.00 0.00 C ATOM 503 C VAL A 32 1.883 -5.861 -2.899 1.00 0.00 C ATOM 504 O VAL A 32 2.020 -4.728 -3.382 1.00 0.00 O ATOM 505 CB VAL A 32 2.366 -7.859 -4.420 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.977 -7.004 -5.621 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.430 -8.859 -4.837 1.00 0.00 C ATOM 0 H VAL A 32 2.952 -8.781 -2.145 1.00 0.00 H new ATOM 0 HA VAL A 32 3.815 -6.519 -3.538 1.00 0.00 H new ATOM 0 HB VAL A 32 1.478 -8.388 -4.075 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.626 -7.648 -6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.182 -6.315 -5.335 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.844 -6.437 -5.960 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.059 -9.460 -5.667 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.328 -8.326 -5.148 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.667 -9.510 -3.996 1.00 0.00 H new ATOM 517 N CYS A 33 0.899 -6.146 -2.070 1.00 0.00 N ATOM 518 CA CYS A 33 -0.041 -5.113 -1.694 1.00 0.00 C ATOM 519 C CYS A 33 0.579 -4.110 -0.710 1.00 0.00 C ATOM 520 O CYS A 33 0.291 -2.912 -0.770 1.00 0.00 O ATOM 521 CB CYS A 33 -1.391 -5.696 -1.232 1.00 0.00 C ATOM 522 SG CYS A 33 -2.337 -6.461 -2.617 1.00 0.00 S ATOM 0 H CYS A 33 0.732 -7.062 -1.653 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.275 -4.536 -2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.215 -6.444 -0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.990 -4.905 -0.780 1.00 0.00 H new ATOM 527 N GLU A 34 1.501 -4.579 0.123 1.00 0.00 N ATOM 528 CA GLU A 34 2.205 -3.721 1.070 1.00 0.00 C ATOM 529 C GLU A 34 3.111 -2.751 0.311 1.00 0.00 C ATOM 530 O GLU A 34 3.202 -1.582 0.663 1.00 0.00 O ATOM 531 CB GLU A 34 3.027 -4.555 2.059 1.00 0.00 C ATOM 532 CG GLU A 34 3.663 -3.745 3.172 1.00 0.00 C ATOM 533 CD GLU A 34 4.562 -4.570 4.047 1.00 0.00 C ATOM 534 OE1 GLU A 34 5.776 -4.571 3.835 1.00 0.00 O ATOM 535 OE2 GLU A 34 4.074 -5.237 4.974 1.00 0.00 O ATOM 0 H GLU A 34 1.781 -5.559 0.162 1.00 0.00 H new ATOM 0 HA GLU A 34 1.469 -3.154 1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.383 -5.315 2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.811 -5.079 1.512 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.237 -2.926 2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.880 -3.297 3.783 1.00 0.00 H new ATOM 542 N GLU A 35 3.736 -3.240 -0.760 1.00 0.00 N ATOM 543 CA GLU A 35 4.596 -2.412 -1.613 1.00 0.00 C ATOM 544 C GLU A 35 3.806 -1.246 -2.214 1.00 0.00 C ATOM 545 O GLU A 35 4.348 -0.172 -2.467 1.00 0.00 O ATOM 546 CB GLU A 35 5.219 -3.243 -2.736 1.00 0.00 C ATOM 547 CG GLU A 35 6.105 -4.375 -2.254 1.00 0.00 C ATOM 548 CD GLU A 35 6.721 -5.139 -3.392 1.00 0.00 C ATOM 549 OE1 GLU A 35 6.132 -6.124 -3.865 1.00 0.00 O ATOM 550 OE2 GLU A 35 7.824 -4.751 -3.860 1.00 0.00 O ATOM 0 H GLU A 35 3.663 -4.212 -1.061 1.00 0.00 H new ATOM 0 HA GLU A 35 5.394 -2.014 -0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.421 -3.658 -3.351 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.806 -2.585 -3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.895 -3.971 -1.620 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.518 -5.056 -1.637 1.00 0.00 H new ATOM 557 N ARG A 36 2.519 -1.456 -2.404 1.00 0.00 N ATOM 558 CA ARG A 36 1.656 -0.431 -2.952 1.00 0.00 C ATOM 559 C ARG A 36 1.255 0.547 -1.837 1.00 0.00 C ATOM 560 O ARG A 36 1.187 1.760 -2.053 1.00 0.00 O ATOM 561 CB ARG A 36 0.436 -1.089 -3.647 1.00 0.00 C ATOM 562 CG ARG A 36 -0.448 -0.155 -4.492 1.00 0.00 C ATOM 563 CD ARG A 36 -1.455 0.649 -3.674 1.00 0.00 C ATOM 564 NE ARG A 36 -2.544 -0.181 -3.131 1.00 0.00 N ATOM 565 CZ ARG A 36 -3.735 0.304 -2.741 1.00 0.00 C ATOM 566 NH1 ARG A 36 -3.927 1.616 -2.675 1.00 0.00 N ATOM 567 NH2 ARG A 36 -4.711 -0.516 -2.372 1.00 0.00 N ATOM 0 H ARG A 36 2.046 -2.333 -2.185 1.00 0.00 H new ATOM 0 HA ARG A 36 2.181 0.145 -3.714 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.799 -1.891 -4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.187 -1.551 -2.881 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.191 0.535 -5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.986 -0.749 -5.230 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.937 1.143 -2.852 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.880 1.434 -4.300 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.384 -1.185 -3.046 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.171 2.255 -2.920 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.831 1.985 -2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.561 -1.525 -2.383 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.611 -0.137 -2.078 1.00 0.00 H new ATOM 581 N LEU A 37 1.033 0.022 -0.639 1.00 0.00 N ATOM 582 CA LEU A 37 0.695 0.855 0.516 1.00 0.00 C ATOM 583 C LEU A 37 1.878 1.639 1.040 1.00 0.00 C ATOM 584 O LEU A 37 1.694 2.600 1.770 1.00 0.00 O ATOM 585 CB LEU A 37 0.024 0.084 1.656 1.00 0.00 C ATOM 586 CG LEU A 37 -1.490 -0.082 1.558 1.00 0.00 C ATOM 587 CD1 LEU A 37 -1.926 -0.995 0.427 1.00 0.00 C ATOM 588 CD2 LEU A 37 -2.095 -0.458 2.898 1.00 0.00 C ATOM 0 H LEU A 37 1.080 -0.977 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.039 1.563 0.131 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.474 -0.907 1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.253 0.591 2.594 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.894 0.895 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.014 -1.067 0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.580 -0.588 -0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.498 -1.987 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.174 -0.568 2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.666 -1.400 3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.880 0.324 3.626 1.00 0.00 H new ATOM 600 N ARG A 38 3.079 1.219 0.670 1.00 0.00 N ATOM 601 CA ARG A 38 4.334 1.875 1.069 1.00 0.00 C ATOM 602 C ARG A 38 4.266 3.386 0.778 1.00 0.00 C ATOM 603 O ARG A 38 4.719 4.214 1.579 1.00 0.00 O ATOM 604 CB ARG A 38 5.494 1.276 0.283 1.00 0.00 C ATOM 605 CG ARG A 38 6.862 1.632 0.826 1.00 0.00 C ATOM 606 CD ARG A 38 7.147 0.861 2.101 1.00 0.00 C ATOM 607 NE ARG A 38 7.262 -0.574 1.820 1.00 0.00 N ATOM 608 CZ ARG A 38 6.780 -1.567 2.572 1.00 0.00 C ATOM 609 NH1 ARG A 38 5.993 -1.317 3.603 1.00 0.00 N ATOM 610 NH2 ARG A 38 7.030 -2.822 2.242 1.00 0.00 N ATOM 0 H ARG A 38 3.220 0.402 0.076 1.00 0.00 H new ATOM 0 HA ARG A 38 4.483 1.719 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.390 0.191 0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.428 1.611 -0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.625 1.408 0.081 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.914 2.703 1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.070 1.224 2.554 1.00 0.00 H new ATOM 0 HD3 ARG A 38 6.349 1.033 2.823 1.00 0.00 H new ATOM 0 HE ARG A 38 7.758 -0.839 0.969 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.746 -0.355 3.834 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.633 -2.086 4.168 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.590 -3.030 1.415 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.663 -3.583 2.814 1.00 0.00 H new ATOM 624 N GLU A 39 3.633 3.718 -0.350 1.00 0.00 N ATOM 625 CA GLU A 39 3.442 5.098 -0.806 1.00 0.00 C ATOM 626 C GLU A 39 2.651 5.903 0.237 1.00 0.00 C ATOM 627 O GLU A 39 2.837 7.103 0.398 1.00 0.00 O ATOM 628 CB GLU A 39 2.639 5.095 -2.113 1.00 0.00 C ATOM 629 CG GLU A 39 3.209 4.222 -3.228 1.00 0.00 C ATOM 630 CD GLU A 39 4.575 4.646 -3.672 1.00 0.00 C ATOM 631 OE1 GLU A 39 4.689 5.644 -4.418 1.00 0.00 O ATOM 632 OE2 GLU A 39 5.568 3.978 -3.308 1.00 0.00 O ATOM 0 H GLU A 39 3.232 3.025 -0.982 1.00 0.00 H new ATOM 0 HA GLU A 39 4.422 5.551 -0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.624 4.761 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.566 6.120 -2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.250 3.188 -2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.532 4.248 -4.082 1.00 0.00 H new ATOM 639 N ARG A 40 1.786 5.219 0.948 1.00 0.00 N ATOM 640 CA ARG A 40 0.915 5.839 1.922 1.00 0.00 C ATOM 641 C ARG A 40 1.549 5.839 3.296 1.00 0.00 C ATOM 642 O ARG A 40 1.254 6.697 4.115 1.00 0.00 O ATOM 643 CB ARG A 40 -0.441 5.119 1.959 1.00 0.00 C ATOM 644 CG ARG A 40 -1.210 5.182 0.649 1.00 0.00 C ATOM 645 CD ARG A 40 -1.494 6.617 0.265 1.00 0.00 C ATOM 646 NE ARG A 40 -2.193 6.734 -1.002 1.00 0.00 N ATOM 647 CZ ARG A 40 -2.246 7.855 -1.728 1.00 0.00 C ATOM 648 NH1 ARG A 40 -1.615 8.962 -1.308 1.00 0.00 N ATOM 649 NH2 ARG A 40 -2.921 7.868 -2.867 1.00 0.00 N ATOM 0 H ARG A 40 1.665 4.209 0.867 1.00 0.00 H new ATOM 0 HA ARG A 40 0.755 6.875 1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.279 4.074 2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.052 5.557 2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.635 4.696 -0.140 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.147 4.634 0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.090 7.086 1.048 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.554 7.166 0.208 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.674 5.909 -1.361 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.093 8.950 -0.432 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.658 9.816 -1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.398 7.025 -3.187 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.964 8.721 -3.424 1.00 0.00 H new ATOM 663 N GLU A 41 2.430 4.892 3.537 1.00 0.00 N ATOM 664 CA GLU A 41 3.091 4.770 4.829 1.00 0.00 C ATOM 665 C GLU A 41 4.145 5.848 4.980 1.00 0.00 C ATOM 666 O GLU A 41 4.273 6.472 6.027 1.00 0.00 O ATOM 667 CB GLU A 41 3.760 3.414 4.971 1.00 0.00 C ATOM 668 CG GLU A 41 2.855 2.230 4.725 1.00 0.00 C ATOM 669 CD GLU A 41 3.573 0.933 4.945 1.00 0.00 C ATOM 670 OE1 GLU A 41 4.715 0.789 4.471 1.00 0.00 O ATOM 671 OE2 GLU A 41 3.011 0.032 5.607 1.00 0.00 O ATOM 0 H GLU A 41 2.710 4.189 2.853 1.00 0.00 H new ATOM 0 HA GLU A 41 2.331 4.879 5.602 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.597 3.364 4.275 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.175 3.333 5.976 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.992 2.286 5.389 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.475 2.268 3.704 1.00 0.00 H new ATOM 678 N GLN A 42 4.881 6.075 3.916 1.00 0.00 N ATOM 679 CA GLN A 42 5.957 7.050 3.921 1.00 0.00 C ATOM 680 C GLN A 42 5.519 8.332 3.213 1.00 0.00 C ATOM 681 O GLN A 42 6.344 9.198 2.879 1.00 0.00 O ATOM 682 CB GLN A 42 7.187 6.458 3.236 1.00 0.00 C ATOM 683 CG GLN A 42 7.697 5.178 3.883 1.00 0.00 C ATOM 684 CD GLN A 42 8.871 4.581 3.143 1.00 0.00 C ATOM 685 OE1 GLN A 42 8.700 3.784 2.229 1.00 0.00 O ATOM 686 NE2 GLN A 42 10.065 4.951 3.507 1.00 0.00 N ATOM 0 H GLN A 42 4.755 5.594 3.025 1.00 0.00 H new ATOM 0 HA GLN A 42 6.207 7.298 4.952 1.00 0.00 H new ATOM 0 HB2 GLN A 42 6.947 6.255 2.192 1.00 0.00 H new ATOM 0 HB3 GLN A 42 7.986 7.200 3.241 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.989 5.387 4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.888 4.448 3.923 1.00 0.00 H new ATOM 0 HE21 GLN A 42 10.182 5.616 4.271 1.00 0.00 H new ATOM 0 HE22 GLN A 42 10.883 4.576 3.028 1.00 0.00 H new ATOM 695 N GLY A 43 4.235 8.468 3.013 1.00 0.00 N ATOM 696 CA GLY A 43 3.709 9.611 2.324 1.00 0.00 C ATOM 697 C GLY A 43 2.402 10.044 2.917 1.00 0.00 C ATOM 698 O GLY A 43 2.168 9.854 4.114 1.00 0.00 O ATOM 0 H GLY A 43 3.532 7.796 3.320 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.425 10.432 2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.572 9.373 1.269 1.00 0.00 H new ATOM 702 N ARG A 44 1.549 10.601 2.100 1.00 0.00 N ATOM 703 CA ARG A 44 0.251 11.064 2.542 1.00 0.00 C ATOM 704 C ARG A 44 -0.719 9.909 2.578 1.00 0.00 C ATOM 705 O ARG A 44 -1.275 9.503 1.546 1.00 0.00 O ATOM 706 CB ARG A 44 -0.269 12.181 1.645 1.00 0.00 C ATOM 707 CG ARG A 44 0.621 13.402 1.641 1.00 0.00 C ATOM 708 CD ARG A 44 0.103 14.467 0.707 1.00 0.00 C ATOM 709 NE ARG A 44 0.939 15.663 0.748 1.00 0.00 N ATOM 710 CZ ARG A 44 0.784 16.751 -0.003 1.00 0.00 C ATOM 711 NH1 ARG A 44 -0.178 16.809 -0.921 1.00 0.00 N ATOM 712 NH2 ARG A 44 1.601 17.784 0.163 1.00 0.00 N ATOM 0 H ARG A 44 1.730 10.749 1.107 1.00 0.00 H new ATOM 0 HA ARG A 44 0.352 11.472 3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.365 11.806 0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.268 12.468 1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.689 13.806 2.651 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.630 13.116 1.343 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.072 14.077 -0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.920 14.727 0.980 1.00 0.00 H new ATOM 0 HE ARG A 44 1.713 15.665 1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.805 16.015 -1.054 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.289 17.647 -1.492 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.342 17.741 0.863 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.488 18.621 -0.409 1.00 0.00 H new ATOM 726 N GLY A 45 -0.870 9.358 3.751 1.00 0.00 N ATOM 727 CA GLY A 45 -1.715 8.224 3.951 1.00 0.00 C ATOM 728 C GLY A 45 -3.167 8.567 3.880 1.00 0.00 C ATOM 729 O GLY A 45 -3.924 7.863 3.224 1.00 0.00 O ATOM 0 H GLY A 45 -0.405 9.689 4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.487 7.469 3.199 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.498 7.781 4.923 1.00 0.00 H new ATOM 733 N GLU A 46 -3.544 9.658 4.554 1.00 0.00 N ATOM 734 CA GLU A 46 -4.919 10.171 4.634 1.00 0.00 C ATOM 735 C GLU A 46 -5.891 9.196 5.265 1.00 0.00 C ATOM 736 O GLU A 46 -6.316 9.368 6.408 1.00 0.00 O ATOM 737 CB GLU A 46 -5.427 10.662 3.290 1.00 0.00 C ATOM 738 CG GLU A 46 -4.629 11.812 2.723 1.00 0.00 C ATOM 739 CD GLU A 46 -5.246 12.351 1.480 1.00 0.00 C ATOM 740 OE1 GLU A 46 -6.219 13.122 1.584 1.00 0.00 O ATOM 741 OE2 GLU A 46 -4.768 12.038 0.371 1.00 0.00 O ATOM 0 H GLU A 46 -2.880 10.229 5.077 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.867 11.029 5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.410 9.835 2.581 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.467 10.970 3.395 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.556 12.606 3.467 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.613 11.480 2.510 1.00 0.00 H new ATOM 748 N ASP A 47 -6.222 8.193 4.524 1.00 0.00 N ATOM 749 CA ASP A 47 -7.126 7.135 4.942 1.00 0.00 C ATOM 750 C ASP A 47 -6.478 6.352 6.055 1.00 0.00 C ATOM 751 O ASP A 47 -7.130 5.938 7.021 1.00 0.00 O ATOM 752 CB ASP A 47 -7.411 6.181 3.776 1.00 0.00 C ATOM 753 CG ASP A 47 -8.130 6.821 2.611 1.00 0.00 C ATOM 754 OD1 ASP A 47 -7.485 7.527 1.798 1.00 0.00 O ATOM 755 OD2 ASP A 47 -9.346 6.592 2.450 1.00 0.00 O ATOM 0 H ASP A 47 -5.867 8.068 3.576 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.062 7.582 5.277 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.467 5.766 3.422 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.008 5.346 4.142 1.00 0.00 H new ATOM 760 N VAL A 48 -5.189 6.166 5.923 1.00 0.00 N ATOM 761 CA VAL A 48 -4.427 5.436 6.894 1.00 0.00 C ATOM 762 C VAL A 48 -3.599 6.381 7.750 1.00 0.00 C ATOM 763 O VAL A 48 -3.194 7.460 7.291 1.00 0.00 O ATOM 764 CB VAL A 48 -3.520 4.351 6.248 1.00 0.00 C ATOM 765 CG1 VAL A 48 -4.361 3.300 5.549 1.00 0.00 C ATOM 766 CG2 VAL A 48 -2.520 4.957 5.270 1.00 0.00 C ATOM 0 H VAL A 48 -4.642 6.518 5.138 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.144 4.916 7.530 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.956 3.880 7.053 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.708 2.549 5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.022 2.823 6.272 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.958 3.772 4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -1.906 4.166 4.841 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.057 5.472 4.473 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.882 5.667 5.796 1.00 0.00 H new ATOM 776 N ASP A 49 -3.383 5.991 8.979 1.00 0.00 N ATOM 777 CA ASP A 49 -2.604 6.752 9.940 1.00 0.00 C ATOM 778 C ASP A 49 -1.738 5.802 10.732 1.00 0.00 C ATOM 779 O ASP A 49 -0.535 5.700 10.439 1.00 0.00 O ATOM 780 CB ASP A 49 -3.507 7.567 10.877 1.00 0.00 C ATOM 781 CG ASP A 49 -2.734 8.290 11.972 1.00 0.00 C ATOM 782 OD1 ASP A 49 -2.828 7.890 13.157 1.00 0.00 O ATOM 783 OD2 ASP A 49 -2.030 9.283 11.677 1.00 0.00 O ATOM 784 OXT ASP A 49 -2.271 5.073 11.597 1.00 0.00 O ATOM 0 H ASP A 49 -3.749 5.116 9.355 1.00 0.00 H new ATOM 0 HA ASP A 49 -1.976 7.461 9.401 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.064 8.298 10.290 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.239 6.902 11.336 1.00 0.00 H new TER 789 ASP A 49