USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 486 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 54 SER OG : rot -76:sc= 0.213 USER MOD Set 1.2: A 55 LYS NZ :NH3+ 150:sc= -1.19 (180deg=-1.63!) USER MOD Set 2.1: A 46 ASN : amide:sc= 0.901 K(o=1.4,f=0.7) USER MOD Set 2.2: A 49 ASN : amide:sc= 0.472 K(o=1.4,f=-3.9!) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= 1.29 (180deg=1.17) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= 0.554 (180deg=0.0276) USER MOD Single : A 21 GLN : amide:sc= 1.04 K(o=1,f=-0.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 158:sc= -0.0461 (180deg=-0.139) USER MOD Single : A 31 SER OG : rot 180:sc= 0.798 USER MOD Single : A 32 ASN : amide:sc= 0 K(o=0,f=-1.9) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 1.24 K(o=1.2,f=-0.13) USER MOD Single : A 41 SER OG : rot 85:sc= 0.981 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 59 CYS SG : rot -33:sc= 0.117 USER MOD Single : A 60 SER OG : rot 93:sc= 1.42 USER MOD Single : A 63 TYR OH : rot -157:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 81 N MET A 6 8.334 0.380 5.331 1.00 1.54 N ATOM 82 CA MET A 6 7.170 0.081 4.514 1.00 1.51 C ATOM 83 C MET A 6 6.165 1.231 4.564 1.00 1.39 C ATOM 84 O MET A 6 5.609 1.617 3.536 1.00 1.22 O ATOM 85 CB MET A 6 6.537 -1.233 4.982 1.00 2.07 C ATOM 86 CG MET A 6 7.255 -2.425 4.335 1.00 2.95 C ATOM 87 SD MET A 6 6.643 -4.052 4.827 1.00 3.75 S ATOM 88 CE MET A 6 7.587 -5.107 3.700 1.00 2.77 C ATOM 0 HA MET A 6 7.481 -0.035 3.476 1.00 1.51 H new ATOM 0 HB2 MET A 6 6.597 -1.308 6.068 1.00 2.07 H new ATOM 0 HB3 MET A 6 5.479 -1.250 4.720 1.00 2.07 H new ATOM 0 HG2 MET A 6 7.170 -2.335 3.252 1.00 2.95 H new ATOM 0 HG3 MET A 6 8.316 -2.365 4.578 1.00 2.95 H new ATOM 0 HE1 MET A 6 7.326 -6.151 3.874 1.00 2.77 H new ATOM 0 HE2 MET A 6 7.352 -4.841 2.670 1.00 2.77 H new ATOM 0 HE3 MET A 6 8.653 -4.966 3.877 1.00 2.77 H new ATOM 98 N GLY A 7 5.959 1.784 5.760 1.00 1.69 N ATOM 99 CA GLY A 7 4.988 2.823 6.012 1.00 1.68 C ATOM 100 C GLY A 7 5.029 3.919 4.959 1.00 1.18 C ATOM 101 O GLY A 7 4.029 4.155 4.274 1.00 1.02 O ATOM 0 H GLY A 7 6.480 1.508 6.592 1.00 1.69 H new ATOM 0 HA2 GLY A 7 3.990 2.386 6.039 1.00 1.68 H new ATOM 0 HA3 GLY A 7 5.172 3.259 6.994 1.00 1.68 H new ATOM 105 N GLU A 8 6.185 4.573 4.809 1.00 1.14 N ATOM 106 CA GLU A 8 6.273 5.631 3.810 1.00 1.02 C ATOM 107 C GLU A 8 6.282 5.090 2.383 1.00 0.88 C ATOM 108 O GLU A 8 5.622 5.692 1.551 1.00 1.11 O ATOM 109 CB GLU A 8 7.403 6.643 4.048 1.00 1.58 C ATOM 110 CG GLU A 8 7.063 7.686 5.128 1.00 3.13 C ATOM 111 CD GLU A 8 5.787 8.483 4.844 1.00 4.78 C ATOM 112 OE1 GLU A 8 5.684 9.124 3.773 1.00 5.72 O ATOM 113 OE2 GLU A 8 4.890 8.411 5.712 1.00 5.71 O ATOM 0 H GLU A 8 7.036 4.397 5.343 1.00 1.14 H new ATOM 0 HA GLU A 8 5.352 6.200 3.938 1.00 1.02 H new ATOM 0 HB2 GLU A 8 8.306 6.108 4.340 1.00 1.58 H new ATOM 0 HB3 GLU A 8 7.625 7.157 3.113 1.00 1.58 H new ATOM 0 HG2 GLU A 8 6.957 7.179 6.087 1.00 3.13 H new ATOM 0 HG3 GLU A 8 7.898 8.379 5.225 1.00 3.13 H new ATOM 120 N ARG A 9 6.975 3.995 2.040 1.00 1.01 N ATOM 121 CA ARG A 9 6.914 3.554 0.638 1.00 1.26 C ATOM 122 C ARG A 9 5.473 3.260 0.194 1.00 1.32 C ATOM 123 O ARG A 9 5.114 3.550 -0.949 1.00 1.65 O ATOM 124 CB ARG A 9 7.888 2.413 0.289 1.00 1.56 C ATOM 125 CG ARG A 9 7.756 1.217 1.230 1.00 2.14 C ATOM 126 CD ARG A 9 8.333 -0.105 0.710 1.00 2.40 C ATOM 127 NE ARG A 9 9.750 -0.001 0.324 1.00 2.19 N ATOM 128 CZ ARG A 9 10.674 -0.965 0.503 1.00 3.44 C ATOM 129 NH1 ARG A 9 10.310 -2.190 0.881 1.00 4.80 N ATOM 130 NH2 ARG A 9 11.965 -0.737 0.252 1.00 4.11 N ATOM 0 H ARG A 9 7.549 3.430 2.666 1.00 1.01 H new ATOM 0 HA ARG A 9 7.268 4.402 0.051 1.00 1.26 H new ATOM 0 HB2 ARG A 9 7.707 2.086 -0.735 1.00 1.56 H new ATOM 0 HB3 ARG A 9 8.910 2.789 0.327 1.00 1.56 H new ATOM 0 HG2 ARG A 9 8.249 1.462 2.171 1.00 2.14 H new ATOM 0 HG3 ARG A 9 6.699 1.068 1.453 1.00 2.14 H new ATOM 0 HD2 ARG A 9 8.227 -0.869 1.480 1.00 2.40 H new ATOM 0 HD3 ARG A 9 7.751 -0.436 -0.150 1.00 2.40 H new ATOM 0 HE ARG A 9 10.056 0.868 -0.113 1.00 2.19 H new ATOM 0 HH11 ARG A 9 9.325 -2.404 1.037 1.00 4.80 H new ATOM 0 HH12 ARG A 9 11.016 -2.914 1.014 1.00 4.80 H new ATOM 0 HH21 ARG A 9 12.266 0.179 -0.081 1.00 4.11 H new ATOM 0 HH22 ARG A 9 12.651 -1.479 0.393 1.00 4.11 H new ATOM 144 N ILE A 10 4.638 2.722 1.089 1.00 1.14 N ATOM 145 CA ILE A 10 3.228 2.491 0.803 1.00 1.27 C ATOM 146 C ILE A 10 2.494 3.832 0.754 1.00 1.22 C ATOM 147 O ILE A 10 1.839 4.158 -0.239 1.00 1.41 O ATOM 148 CB ILE A 10 2.635 1.529 1.855 1.00 1.32 C ATOM 149 CG1 ILE A 10 3.287 0.140 1.726 1.00 1.49 C ATOM 150 CG2 ILE A 10 1.109 1.415 1.711 1.00 1.49 C ATOM 151 CD1 ILE A 10 2.978 -0.772 2.918 1.00 2.06 C ATOM 0 H ILE A 10 4.924 2.437 2.026 1.00 1.14 H new ATOM 0 HA ILE A 10 3.109 2.016 -0.171 1.00 1.27 H new ATOM 0 HB ILE A 10 2.848 1.936 2.844 1.00 1.32 H new ATOM 0 HG12 ILE A 10 2.939 -0.336 0.810 1.00 1.49 H new ATOM 0 HG13 ILE A 10 4.367 0.257 1.634 1.00 1.49 H new ATOM 0 HG21 ILE A 10 0.722 0.730 2.466 1.00 1.49 H new ATOM 0 HG22 ILE A 10 0.656 2.397 1.846 1.00 1.49 H new ATOM 0 HG23 ILE A 10 0.864 1.036 0.719 1.00 1.49 H new ATOM 0 HD11 ILE A 10 3.463 -1.737 2.773 1.00 2.06 H new ATOM 0 HD12 ILE A 10 3.350 -0.313 3.834 1.00 2.06 H new ATOM 0 HD13 ILE A 10 1.900 -0.916 2.996 1.00 2.06 H new ATOM 163 N ARG A 11 2.560 4.602 1.845 1.00 1.06 N ATOM 164 CA ARG A 11 1.790 5.831 1.966 1.00 1.17 C ATOM 165 C ARG A 11 2.145 6.822 0.869 1.00 1.16 C ATOM 166 O ARG A 11 1.265 7.505 0.368 1.00 1.24 O ATOM 167 CB ARG A 11 2.009 6.458 3.340 1.00 1.17 C ATOM 168 CG ARG A 11 0.948 7.530 3.647 1.00 1.66 C ATOM 169 CD ARG A 11 1.088 8.196 5.028 1.00 1.76 C ATOM 170 NE ARG A 11 2.327 7.814 5.725 1.00 2.16 N ATOM 171 CZ ARG A 11 2.504 6.721 6.478 1.00 2.86 C ATOM 172 NH1 ARG A 11 1.501 5.873 6.691 1.00 3.33 N ATOM 173 NH2 ARG A 11 3.707 6.469 6.988 1.00 4.18 N ATOM 0 H ARG A 11 3.142 4.390 2.655 1.00 1.06 H new ATOM 0 HA ARG A 11 0.736 5.577 1.855 1.00 1.17 H new ATOM 0 HB2 ARG A 11 1.975 5.682 4.105 1.00 1.17 H new ATOM 0 HB3 ARG A 11 3.002 6.905 3.383 1.00 1.17 H new ATOM 0 HG2 ARG A 11 0.999 8.302 2.879 1.00 1.66 H new ATOM 0 HG3 ARG A 11 -0.040 7.075 3.577 1.00 1.66 H new ATOM 0 HD2 ARG A 11 1.064 9.279 4.908 1.00 1.76 H new ATOM 0 HD3 ARG A 11 0.231 7.925 5.645 1.00 1.76 H new ATOM 0 HE ARG A 11 3.126 8.441 5.625 1.00 2.16 H new ATOM 0 HH11 ARG A 11 0.585 6.052 6.279 1.00 3.33 H new ATOM 0 HH12 ARG A 11 1.648 5.044 7.266 1.00 3.33 H new ATOM 0 HH21 ARG A 11 4.483 7.105 6.804 1.00 4.18 H new ATOM 0 HH22 ARG A 11 3.854 5.639 7.563 1.00 4.18 H new ATOM 187 N ALA A 12 3.425 6.904 0.517 1.00 1.08 N ATOM 188 CA ALA A 12 3.982 7.803 -0.481 1.00 1.12 C ATOM 189 C ALA A 12 3.094 7.859 -1.711 1.00 0.92 C ATOM 190 O ALA A 12 2.636 8.929 -2.106 1.00 0.97 O ATOM 191 CB ALA A 12 5.389 7.350 -0.875 1.00 1.33 C ATOM 0 H ALA A 12 4.137 6.312 0.945 1.00 1.08 H new ATOM 0 HA ALA A 12 4.037 8.801 -0.047 1.00 1.12 H new ATOM 0 HB1 ALA A 12 5.795 8.032 -1.623 1.00 1.33 H new ATOM 0 HB2 ALA A 12 6.032 7.353 0.005 1.00 1.33 H new ATOM 0 HB3 ALA A 12 5.344 6.343 -1.289 1.00 1.33 H new ATOM 197 N ARG A 13 2.841 6.705 -2.322 1.00 0.83 N ATOM 198 CA ARG A 13 2.114 6.714 -3.576 1.00 0.71 C ATOM 199 C ARG A 13 0.643 7.083 -3.337 1.00 0.67 C ATOM 200 O ARG A 13 0.096 7.918 -4.055 1.00 0.71 O ATOM 201 CB ARG A 13 2.353 5.404 -4.335 1.00 0.86 C ATOM 202 CG ARG A 13 1.556 5.306 -5.642 1.00 2.16 C ATOM 203 CD ARG A 13 1.799 6.437 -6.651 1.00 2.43 C ATOM 204 NE ARG A 13 3.050 6.248 -7.398 1.00 1.33 N ATOM 205 CZ ARG A 13 3.137 5.566 -8.554 1.00 2.01 C ATOM 206 NH1 ARG A 13 2.094 4.852 -8.984 1.00 3.35 N ATOM 207 NH2 ARG A 13 4.263 5.597 -9.276 1.00 2.75 N ATOM 0 H ARG A 13 3.119 5.785 -1.981 1.00 0.83 H new ATOM 0 HA ARG A 13 2.492 7.494 -4.237 1.00 0.71 H new ATOM 0 HB2 ARG A 13 3.416 5.310 -4.558 1.00 0.86 H new ATOM 0 HB3 ARG A 13 2.087 4.566 -3.691 1.00 0.86 H new ATOM 0 HG2 ARG A 13 1.794 4.357 -6.122 1.00 2.16 H new ATOM 0 HG3 ARG A 13 0.494 5.282 -5.398 1.00 2.16 H new ATOM 0 HD2 ARG A 13 0.963 6.486 -7.349 1.00 2.43 H new ATOM 0 HD3 ARG A 13 1.831 7.391 -6.125 1.00 2.43 H new ATOM 0 HE ARG A 13 3.903 6.658 -7.017 1.00 1.33 H new ATOM 0 HH11 ARG A 13 1.234 4.825 -8.436 1.00 3.35 H new ATOM 0 HH12 ARG A 13 2.157 4.334 -9.860 1.00 3.35 H new ATOM 0 HH21 ARG A 13 5.063 6.140 -8.951 1.00 2.75 H new ATOM 0 HH22 ARG A 13 4.322 5.077 -10.152 1.00 2.75 H new ATOM 221 N ARG A 14 0.009 6.512 -2.306 1.00 0.72 N ATOM 222 CA ARG A 14 -1.369 6.842 -1.945 1.00 0.70 C ATOM 223 C ARG A 14 -1.549 8.350 -1.744 1.00 0.74 C ATOM 224 O ARG A 14 -2.471 8.947 -2.300 1.00 0.73 O ATOM 225 CB ARG A 14 -1.779 6.058 -0.688 1.00 0.87 C ATOM 226 CG ARG A 14 -3.104 6.560 -0.089 1.00 0.75 C ATOM 227 CD ARG A 14 -3.685 5.637 0.988 1.00 0.98 C ATOM 228 NE ARG A 14 -2.727 5.349 2.073 1.00 1.30 N ATOM 229 CZ ARG A 14 -1.921 4.279 2.152 1.00 2.67 C ATOM 230 NH1 ARG A 14 -1.931 3.344 1.196 1.00 4.18 N ATOM 231 NH2 ARG A 14 -1.093 4.152 3.187 1.00 3.26 N ATOM 0 H ARG A 14 0.438 5.811 -1.702 1.00 0.72 H new ATOM 0 HA ARG A 14 -2.023 6.551 -2.767 1.00 0.70 H new ATOM 0 HB2 ARG A 14 -1.874 5.001 -0.937 1.00 0.87 H new ATOM 0 HB3 ARG A 14 -0.991 6.140 0.061 1.00 0.87 H new ATOM 0 HG2 ARG A 14 -2.946 7.549 0.340 1.00 0.75 H new ATOM 0 HG3 ARG A 14 -3.834 6.673 -0.890 1.00 0.75 H new ATOM 0 HD2 ARG A 14 -4.578 6.097 1.411 1.00 0.98 H new ATOM 0 HD3 ARG A 14 -3.997 4.700 0.527 1.00 0.98 H new ATOM 0 HE ARG A 14 -2.672 6.026 2.834 1.00 1.30 H new ATOM 0 HH11 ARG A 14 -2.556 3.440 0.396 1.00 4.18 H new ATOM 0 HH12 ARG A 14 -1.314 2.535 1.267 1.00 4.18 H new ATOM 0 HH21 ARG A 14 -1.073 4.866 3.915 1.00 3.26 H new ATOM 0 HH22 ARG A 14 -0.478 3.341 3.252 1.00 3.26 H new ATOM 245 N LYS A 15 -0.690 8.949 -0.917 1.00 0.94 N ATOM 246 CA LYS A 15 -0.759 10.350 -0.548 1.00 1.19 C ATOM 247 C LYS A 15 -0.477 11.212 -1.775 1.00 1.22 C ATOM 248 O LYS A 15 -1.211 12.163 -2.026 1.00 1.36 O ATOM 249 CB LYS A 15 0.109 10.655 0.694 1.00 1.50 C ATOM 250 CG LYS A 15 1.622 10.782 0.469 1.00 2.28 C ATOM 251 CD LYS A 15 2.434 10.742 1.780 1.00 3.32 C ATOM 252 CE LYS A 15 3.815 11.382 1.564 1.00 4.35 C ATOM 253 NZ LYS A 15 4.690 11.380 2.763 1.00 5.69 N ATOM 0 H LYS A 15 0.088 8.456 -0.479 1.00 0.94 H new ATOM 0 HA LYS A 15 -1.767 10.609 -0.224 1.00 1.19 H new ATOM 0 HB2 LYS A 15 -0.247 11.585 1.137 1.00 1.50 H new ATOM 0 HB3 LYS A 15 -0.060 9.867 1.428 1.00 1.50 H new ATOM 0 HG2 LYS A 15 1.955 9.974 -0.183 1.00 2.28 H new ATOM 0 HG3 LYS A 15 1.829 11.717 -0.051 1.00 2.28 H new ATOM 0 HD2 LYS A 15 1.897 11.273 2.566 1.00 3.32 H new ATOM 0 HD3 LYS A 15 2.550 9.711 2.114 1.00 3.32 H new ATOM 0 HE2 LYS A 15 4.324 10.854 0.758 1.00 4.35 H new ATOM 0 HE3 LYS A 15 3.676 12.411 1.233 1.00 4.35 H new ATOM 0 HZ1 LYS A 15 5.542 11.946 2.572 1.00 5.69 H new ATOM 0 HZ2 LYS A 15 4.176 11.789 3.569 1.00 5.69 H new ATOM 0 HZ3 LYS A 15 4.967 10.403 2.989 1.00 5.69 H new ATOM 267 N LYS A 16 0.524 10.850 -2.587 1.00 1.17 N ATOM 268 CA LYS A 16 0.802 11.570 -3.828 1.00 1.32 C ATOM 269 C LYS A 16 -0.396 11.526 -4.786 1.00 1.19 C ATOM 270 O LYS A 16 -0.747 12.544 -5.376 1.00 1.33 O ATOM 271 CB LYS A 16 2.090 11.062 -4.505 1.00 1.45 C ATOM 272 CG LYS A 16 2.869 12.183 -5.213 1.00 2.38 C ATOM 273 CD LYS A 16 3.391 13.307 -4.291 1.00 4.17 C ATOM 274 CE LYS A 16 4.099 12.779 -3.031 1.00 5.27 C ATOM 275 NZ LYS A 16 4.699 13.859 -2.221 1.00 6.82 N ATOM 0 H LYS A 16 1.150 10.066 -2.405 1.00 1.17 H new ATOM 0 HA LYS A 16 0.968 12.615 -3.565 1.00 1.32 H new ATOM 0 HB2 LYS A 16 2.731 10.597 -3.756 1.00 1.45 H new ATOM 0 HB3 LYS A 16 1.834 10.289 -5.230 1.00 1.45 H new ATOM 0 HG2 LYS A 16 3.717 11.740 -5.735 1.00 2.38 H new ATOM 0 HG3 LYS A 16 2.225 12.628 -5.972 1.00 2.38 H new ATOM 0 HD2 LYS A 16 4.083 13.936 -4.852 1.00 4.17 H new ATOM 0 HD3 LYS A 16 2.555 13.940 -3.992 1.00 4.17 H new ATOM 0 HE2 LYS A 16 3.384 12.227 -2.421 1.00 5.27 H new ATOM 0 HE3 LYS A 16 4.878 12.075 -3.324 1.00 5.27 H new ATOM 0 HZ1 LYS A 16 5.163 13.449 -1.385 1.00 6.82 H new ATOM 0 HZ2 LYS A 16 5.402 14.371 -2.791 1.00 6.82 H new ATOM 0 HZ3 LYS A 16 3.955 14.518 -1.916 1.00 6.82 H new ATOM 289 N LEU A 17 -1.043 10.362 -4.918 1.00 0.97 N ATOM 290 CA LEU A 17 -2.260 10.217 -5.714 1.00 0.96 C ATOM 291 C LEU A 17 -3.478 10.805 -4.990 1.00 0.92 C ATOM 292 O LEU A 17 -4.567 10.858 -5.557 1.00 0.95 O ATOM 293 CB LEU A 17 -2.520 8.736 -6.027 1.00 0.89 C ATOM 294 CG LEU A 17 -1.483 8.059 -6.935 1.00 0.94 C ATOM 295 CD1 LEU A 17 -1.804 6.559 -6.978 1.00 0.98 C ATOM 296 CD2 LEU A 17 -1.527 8.608 -8.366 1.00 1.22 C ATOM 0 H LEU A 17 -0.735 9.496 -4.475 1.00 0.97 H new ATOM 0 HA LEU A 17 -2.111 10.768 -6.643 1.00 0.96 H new ATOM 0 HB2 LEU A 17 -2.567 8.187 -5.087 1.00 0.89 H new ATOM 0 HB3 LEU A 17 -3.500 8.649 -6.496 1.00 0.89 H new ATOM 0 HG LEU A 17 -0.489 8.253 -6.532 1.00 0.94 H new ATOM 0 HD11 LEU A 17 -1.082 6.051 -7.617 1.00 0.98 H new ATOM 0 HD12 LEU A 17 -1.750 6.146 -5.971 1.00 0.98 H new ATOM 0 HD13 LEU A 17 -2.808 6.413 -7.377 1.00 0.98 H new ATOM 0 HD21 LEU A 17 -0.777 8.101 -8.973 1.00 1.22 H new ATOM 0 HD22 LEU A 17 -2.516 8.436 -8.792 1.00 1.22 H new ATOM 0 HD23 LEU A 17 -1.320 9.678 -8.352 1.00 1.22 H new ATOM 308 N LYS A 18 -3.320 11.217 -3.729 1.00 0.95 N ATOM 309 CA LYS A 18 -4.372 11.755 -2.889 1.00 0.90 C ATOM 310 C LYS A 18 -5.536 10.788 -2.656 1.00 0.84 C ATOM 311 O LYS A 18 -6.623 11.240 -2.287 1.00 1.13 O ATOM 312 CB LYS A 18 -4.795 13.144 -3.395 1.00 1.03 C ATOM 313 CG LYS A 18 -3.958 14.271 -2.780 1.00 1.71 C ATOM 314 CD LYS A 18 -4.648 14.971 -1.595 1.00 3.61 C ATOM 315 CE LYS A 18 -5.012 14.068 -0.400 1.00 5.79 C ATOM 316 NZ LYS A 18 -6.295 13.344 -0.567 1.00 6.87 N ATOM 0 H LYS A 18 -2.418 11.180 -3.255 1.00 0.95 H new ATOM 0 HA LYS A 18 -3.962 11.887 -1.888 1.00 0.90 H new ATOM 0 HB2 LYS A 18 -4.701 13.176 -4.480 1.00 1.03 H new ATOM 0 HB3 LYS A 18 -5.847 13.308 -3.161 1.00 1.03 H new ATOM 0 HG2 LYS A 18 -3.004 13.864 -2.446 1.00 1.71 H new ATOM 0 HG3 LYS A 18 -3.737 15.010 -3.550 1.00 1.71 H new ATOM 0 HD2 LYS A 18 -3.995 15.768 -1.238 1.00 3.61 H new ATOM 0 HD3 LYS A 18 -5.560 15.445 -1.959 1.00 3.61 H new ATOM 0 HE2 LYS A 18 -4.213 13.342 -0.248 1.00 5.79 H new ATOM 0 HE3 LYS A 18 -5.064 14.678 0.502 1.00 5.79 H new ATOM 0 HZ1 LYS A 18 -6.712 13.157 0.367 1.00 6.87 H new ATOM 0 HZ2 LYS A 18 -6.950 13.924 -1.129 1.00 6.87 H new ATOM 0 HZ3 LYS A 18 -6.124 12.442 -1.056 1.00 6.87 H new ATOM 330 N ILE A 19 -5.302 9.479 -2.764 1.00 0.69 N ATOM 331 CA ILE A 19 -6.378 8.491 -2.710 1.00 0.76 C ATOM 332 C ILE A 19 -6.908 8.325 -1.281 1.00 0.78 C ATOM 333 O ILE A 19 -6.153 8.355 -0.310 1.00 0.81 O ATOM 334 CB ILE A 19 -5.950 7.159 -3.362 1.00 0.79 C ATOM 335 CG1 ILE A 19 -5.820 7.377 -4.879 1.00 0.88 C ATOM 336 CG2 ILE A 19 -6.976 6.046 -3.090 1.00 0.92 C ATOM 337 CD1 ILE A 19 -5.185 6.196 -5.618 1.00 0.97 C ATOM 0 H ILE A 19 -4.372 9.078 -2.890 1.00 0.69 H new ATOM 0 HA ILE A 19 -7.215 8.861 -3.302 1.00 0.76 H new ATOM 0 HB ILE A 19 -4.997 6.848 -2.933 1.00 0.79 H new ATOM 0 HG12 ILE A 19 -6.809 7.566 -5.296 1.00 0.88 H new ATOM 0 HG13 ILE A 19 -5.222 8.271 -5.059 1.00 0.88 H new ATOM 0 HG21 ILE A 19 -6.644 5.122 -3.563 1.00 0.92 H new ATOM 0 HG22 ILE A 19 -7.068 5.891 -2.015 1.00 0.92 H new ATOM 0 HG23 ILE A 19 -7.944 6.336 -3.499 1.00 0.92 H new ATOM 0 HD11 ILE A 19 -5.126 6.422 -6.683 1.00 0.97 H new ATOM 0 HD12 ILE A 19 -4.182 6.020 -5.229 1.00 0.97 H new ATOM 0 HD13 ILE A 19 -5.794 5.304 -5.470 1.00 0.97 H new ATOM 349 N ARG A 20 -8.229 8.146 -1.167 1.00 0.94 N ATOM 350 CA ARG A 20 -8.922 7.927 0.093 1.00 1.14 C ATOM 351 C ARG A 20 -8.590 6.533 0.638 1.00 1.02 C ATOM 352 O ARG A 20 -8.737 5.533 -0.064 1.00 0.92 O ATOM 353 CB ARG A 20 -10.434 8.098 -0.116 1.00 1.45 C ATOM 354 CG ARG A 20 -10.781 9.536 -0.533 1.00 1.78 C ATOM 355 CD ARG A 20 -12.295 9.732 -0.698 1.00 2.22 C ATOM 356 NE ARG A 20 -12.854 8.935 -1.807 1.00 3.59 N ATOM 357 CZ ARG A 20 -12.836 9.279 -3.107 1.00 4.74 C ATOM 358 NH1 ARG A 20 -12.203 10.391 -3.497 1.00 4.88 N ATOM 359 NH2 ARG A 20 -13.449 8.508 -4.013 1.00 6.38 N ATOM 0 H ARG A 20 -8.855 8.151 -1.972 1.00 0.94 H new ATOM 0 HA ARG A 20 -8.591 8.662 0.827 1.00 1.14 H new ATOM 0 HB2 ARG A 20 -10.779 7.402 -0.881 1.00 1.45 H new ATOM 0 HB3 ARG A 20 -10.961 7.847 0.804 1.00 1.45 H new ATOM 0 HG2 ARG A 20 -10.404 10.233 0.216 1.00 1.78 H new ATOM 0 HG3 ARG A 20 -10.279 9.774 -1.471 1.00 1.78 H new ATOM 0 HD2 ARG A 20 -12.796 9.457 0.230 1.00 2.22 H new ATOM 0 HD3 ARG A 20 -12.504 10.787 -0.873 1.00 2.22 H new ATOM 0 HE ARG A 20 -13.292 8.046 -1.567 1.00 3.59 H new ATOM 0 HH11 ARG A 20 -11.733 10.979 -2.808 1.00 4.88 H new ATOM 0 HH12 ARG A 20 -12.190 10.651 -4.483 1.00 4.88 H new ATOM 0 HH21 ARG A 20 -13.930 7.659 -3.718 1.00 6.38 H new ATOM 0 HH22 ARG A 20 -13.435 8.770 -4.999 1.00 6.38 H new ATOM 373 N GLN A 21 -8.152 6.469 1.897 1.00 1.06 N ATOM 374 CA GLN A 21 -7.627 5.258 2.516 1.00 0.99 C ATOM 375 C GLN A 21 -8.588 4.073 2.389 1.00 0.77 C ATOM 376 O GLN A 21 -8.192 2.995 1.953 1.00 0.76 O ATOM 377 CB GLN A 21 -7.273 5.538 3.980 1.00 1.16 C ATOM 378 CG GLN A 21 -6.312 6.730 4.103 1.00 1.68 C ATOM 379 CD GLN A 21 -5.370 6.621 5.294 1.00 1.73 C ATOM 380 OE1 GLN A 21 -5.289 7.529 6.114 1.00 2.84 O ATOM 381 NE2 GLN A 21 -4.621 5.527 5.365 1.00 1.64 N ATOM 0 H GLN A 21 -8.154 7.274 2.523 1.00 1.06 H new ATOM 0 HA GLN A 21 -6.722 4.972 1.980 1.00 0.99 H new ATOM 0 HB2 GLN A 21 -8.183 5.742 4.544 1.00 1.16 H new ATOM 0 HB3 GLN A 21 -6.816 4.652 4.422 1.00 1.16 H new ATOM 0 HG2 GLN A 21 -5.724 6.810 3.189 1.00 1.68 H new ATOM 0 HG3 GLN A 21 -6.892 7.649 4.190 1.00 1.68 H new ATOM 0 HE21 GLN A 21 -4.720 4.795 4.662 1.00 1.64 H new ATOM 0 HE22 GLN A 21 -3.947 5.419 6.123 1.00 1.64 H new ATOM 390 N ALA A 22 -9.859 4.277 2.739 1.00 0.69 N ATOM 391 CA ALA A 22 -10.858 3.219 2.676 1.00 0.61 C ATOM 392 C ALA A 22 -11.045 2.723 1.240 1.00 0.55 C ATOM 393 O ALA A 22 -11.179 1.522 1.006 1.00 0.64 O ATOM 394 CB ALA A 22 -12.174 3.713 3.280 1.00 0.72 C ATOM 0 H ALA A 22 -10.218 5.172 3.070 1.00 0.69 H new ATOM 0 HA ALA A 22 -10.510 2.368 3.262 1.00 0.61 H new ATOM 0 HB1 ALA A 22 -12.918 2.918 3.231 1.00 0.72 H new ATOM 0 HB2 ALA A 22 -12.013 3.996 4.320 1.00 0.72 H new ATOM 0 HB3 ALA A 22 -12.529 4.578 2.720 1.00 0.72 H new ATOM 400 N ALA A 23 -11.033 3.646 0.272 1.00 0.60 N ATOM 401 CA ALA A 23 -11.126 3.286 -1.135 1.00 0.62 C ATOM 402 C ALA A 23 -9.923 2.430 -1.521 1.00 0.55 C ATOM 403 O ALA A 23 -10.086 1.398 -2.166 1.00 0.53 O ATOM 404 CB ALA A 23 -11.237 4.535 -2.015 1.00 0.77 C ATOM 0 H ALA A 23 -10.959 4.649 0.445 1.00 0.60 H new ATOM 0 HA ALA A 23 -12.032 2.703 -1.297 1.00 0.62 H new ATOM 0 HB1 ALA A 23 -11.305 4.238 -3.062 1.00 0.77 H new ATOM 0 HB2 ALA A 23 -12.129 5.097 -1.738 1.00 0.77 H new ATOM 0 HB3 ALA A 23 -10.356 5.160 -1.872 1.00 0.77 H new ATOM 410 N LEU A 24 -8.720 2.837 -1.102 1.00 0.56 N ATOM 411 CA LEU A 24 -7.512 2.048 -1.308 1.00 0.51 C ATOM 412 C LEU A 24 -7.717 0.639 -0.734 1.00 0.40 C ATOM 413 O LEU A 24 -7.515 -0.354 -1.430 1.00 0.39 O ATOM 414 CB LEU A 24 -6.311 2.764 -0.658 1.00 0.62 C ATOM 415 CG LEU A 24 -4.937 2.488 -1.293 1.00 1.00 C ATOM 416 CD1 LEU A 24 -4.704 1.029 -1.667 1.00 1.05 C ATOM 417 CD2 LEU A 24 -4.703 3.365 -2.526 1.00 2.83 C ATOM 0 H LEU A 24 -8.562 3.718 -0.614 1.00 0.56 H new ATOM 0 HA LEU A 24 -7.303 1.948 -2.373 1.00 0.51 H new ATOM 0 HB2 LEU A 24 -6.494 3.838 -0.688 1.00 0.62 H new ATOM 0 HB3 LEU A 24 -6.268 2.477 0.393 1.00 0.62 H new ATOM 0 HG LEU A 24 -4.219 2.739 -0.513 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.713 0.920 -2.108 1.00 1.05 H new ATOM 0 HD12 LEU A 24 -4.774 0.409 -0.773 1.00 1.05 H new ATOM 0 HD13 LEU A 24 -5.458 0.713 -2.388 1.00 1.05 H new ATOM 0 HD21 LEU A 24 -3.723 3.144 -2.949 1.00 2.83 H new ATOM 0 HD22 LEU A 24 -5.474 3.161 -3.269 1.00 2.83 H new ATOM 0 HD23 LEU A 24 -4.745 4.416 -2.239 1.00 2.83 H new ATOM 429 N GLY A 25 -8.150 0.554 0.527 1.00 0.36 N ATOM 430 CA GLY A 25 -8.457 -0.707 1.186 1.00 0.33 C ATOM 431 C GLY A 25 -9.346 -1.578 0.310 1.00 0.35 C ATOM 432 O GLY A 25 -8.963 -2.692 -0.049 1.00 0.37 O ATOM 0 H GLY A 25 -8.297 1.370 1.120 1.00 0.36 H new ATOM 0 HA2 GLY A 25 -7.532 -1.237 1.413 1.00 0.33 H new ATOM 0 HA3 GLY A 25 -8.955 -0.513 2.136 1.00 0.33 H new ATOM 436 N LYS A 26 -10.513 -1.057 -0.076 1.00 0.42 N ATOM 437 CA LYS A 26 -11.433 -1.798 -0.921 1.00 0.53 C ATOM 438 C LYS A 26 -10.766 -2.218 -2.235 1.00 0.54 C ATOM 439 O LYS A 26 -10.953 -3.351 -2.670 1.00 0.65 O ATOM 440 CB LYS A 26 -12.716 -0.989 -1.159 1.00 0.62 C ATOM 441 CG LYS A 26 -13.755 -1.842 -1.903 1.00 1.80 C ATOM 442 CD LYS A 26 -15.100 -1.116 -2.022 1.00 1.98 C ATOM 443 CE LYS A 26 -16.097 -2.004 -2.786 1.00 3.42 C ATOM 444 NZ LYS A 26 -17.431 -1.380 -2.909 1.00 4.65 N ATOM 0 H LYS A 26 -10.837 -0.126 0.186 1.00 0.42 H new ATOM 0 HA LYS A 26 -11.713 -2.715 -0.403 1.00 0.53 H new ATOM 0 HB2 LYS A 26 -13.125 -0.655 -0.206 1.00 0.62 H new ATOM 0 HB3 LYS A 26 -12.488 -0.095 -1.739 1.00 0.62 H new ATOM 0 HG2 LYS A 26 -13.382 -2.084 -2.898 1.00 1.80 H new ATOM 0 HG3 LYS A 26 -13.896 -2.786 -1.377 1.00 1.80 H new ATOM 0 HD2 LYS A 26 -15.489 -0.884 -1.031 1.00 1.98 H new ATOM 0 HD3 LYS A 26 -14.968 -0.167 -2.543 1.00 1.98 H new ATOM 0 HE2 LYS A 26 -15.704 -2.213 -3.781 1.00 3.42 H new ATOM 0 HE3 LYS A 26 -16.193 -2.961 -2.274 1.00 3.42 H new ATOM 0 HZ1 LYS A 26 -18.066 -2.017 -3.431 1.00 4.65 H new ATOM 0 HZ2 LYS A 26 -17.821 -1.204 -1.961 1.00 4.65 H new ATOM 0 HZ3 LYS A 26 -17.347 -0.479 -3.422 1.00 4.65 H new ATOM 458 N MET A 27 -10.025 -1.316 -2.887 1.00 0.50 N ATOM 459 CA MET A 27 -9.482 -1.585 -4.210 1.00 0.63 C ATOM 460 C MET A 27 -8.379 -2.652 -4.159 1.00 0.57 C ATOM 461 O MET A 27 -8.279 -3.467 -5.071 1.00 0.71 O ATOM 462 CB MET A 27 -9.108 -0.273 -4.930 1.00 0.89 C ATOM 463 CG MET A 27 -7.642 0.142 -4.833 1.00 1.26 C ATOM 464 SD MET A 27 -7.165 1.617 -5.780 1.00 1.34 S ATOM 465 CE MET A 27 -8.362 2.859 -5.238 1.00 1.49 C ATOM 0 H MET A 27 -9.791 -0.396 -2.515 1.00 0.50 H new ATOM 0 HA MET A 27 -10.255 -2.033 -4.835 1.00 0.63 H new ATOM 0 HB2 MET A 27 -9.370 -0.371 -5.984 1.00 0.89 H new ATOM 0 HB3 MET A 27 -9.722 0.531 -4.523 1.00 0.89 H new ATOM 0 HG2 MET A 27 -7.403 0.316 -3.784 1.00 1.26 H new ATOM 0 HG3 MET A 27 -7.026 -0.693 -5.166 1.00 1.26 H new ATOM 0 HE1 MET A 27 -7.961 3.856 -5.422 1.00 1.49 H new ATOM 0 HE2 MET A 27 -9.292 2.734 -5.792 1.00 1.49 H new ATOM 0 HE3 MET A 27 -8.556 2.737 -4.172 1.00 1.49 H new ATOM 475 N VAL A 28 -7.559 -2.671 -3.098 1.00 0.46 N ATOM 476 CA VAL A 28 -6.624 -3.775 -2.872 1.00 0.50 C ATOM 477 C VAL A 28 -7.406 -5.045 -2.528 1.00 0.54 C ATOM 478 O VAL A 28 -7.090 -6.125 -3.021 1.00 0.67 O ATOM 479 CB VAL A 28 -5.623 -3.448 -1.748 1.00 0.45 C ATOM 480 CG1 VAL A 28 -4.635 -4.602 -1.535 1.00 0.52 C ATOM 481 CG2 VAL A 28 -4.762 -2.240 -2.099 1.00 0.49 C ATOM 0 H VAL A 28 -7.526 -1.938 -2.389 1.00 0.46 H new ATOM 0 HA VAL A 28 -6.053 -3.931 -3.787 1.00 0.50 H new ATOM 0 HB VAL A 28 -6.227 -3.262 -0.860 1.00 0.45 H new ATOM 0 HG11 VAL A 28 -3.940 -4.343 -0.736 1.00 0.52 H new ATOM 0 HG12 VAL A 28 -5.183 -5.504 -1.262 1.00 0.52 H new ATOM 0 HG13 VAL A 28 -4.079 -4.780 -2.456 1.00 0.52 H new ATOM 0 HG21 VAL A 28 -4.068 -2.039 -1.283 1.00 0.49 H new ATOM 0 HG22 VAL A 28 -4.201 -2.446 -3.011 1.00 0.49 H new ATOM 0 HG23 VAL A 28 -5.401 -1.371 -2.255 1.00 0.49 H new ATOM 491 N GLY A 29 -8.393 -4.905 -1.641 1.00 0.55 N ATOM 492 CA GLY A 29 -9.156 -6.000 -1.067 1.00 0.65 C ATOM 493 C GLY A 29 -8.690 -6.277 0.361 1.00 0.60 C ATOM 494 O GLY A 29 -8.462 -7.427 0.726 1.00 0.68 O ATOM 0 H GLY A 29 -8.688 -3.992 -1.295 1.00 0.55 H new ATOM 0 HA2 GLY A 29 -10.218 -5.753 -1.069 1.00 0.65 H new ATOM 0 HA3 GLY A 29 -9.036 -6.895 -1.677 1.00 0.65 H new ATOM 498 N VAL A 30 -8.570 -5.225 1.177 1.00 0.49 N ATOM 499 CA VAL A 30 -8.349 -5.317 2.614 1.00 0.48 C ATOM 500 C VAL A 30 -9.195 -4.247 3.309 1.00 0.46 C ATOM 501 O VAL A 30 -9.834 -3.428 2.649 1.00 0.44 O ATOM 502 CB VAL A 30 -6.861 -5.158 2.974 1.00 0.44 C ATOM 503 CG1 VAL A 30 -5.952 -6.228 2.377 1.00 0.59 C ATOM 504 CG2 VAL A 30 -6.305 -3.782 2.597 1.00 0.39 C ATOM 0 H VAL A 30 -8.626 -4.263 0.842 1.00 0.49 H new ATOM 0 HA VAL A 30 -8.649 -6.308 2.956 1.00 0.48 H new ATOM 0 HB VAL A 30 -6.851 -5.275 4.058 1.00 0.44 H new ATOM 0 HG11 VAL A 30 -4.922 -6.041 2.680 1.00 0.59 H new ATOM 0 HG12 VAL A 30 -6.263 -7.210 2.734 1.00 0.59 H new ATOM 0 HG13 VAL A 30 -6.021 -6.199 1.290 1.00 0.59 H new ATOM 0 HG21 VAL A 30 -5.252 -3.727 2.874 1.00 0.39 H new ATOM 0 HG22 VAL A 30 -6.406 -3.631 1.522 1.00 0.39 H new ATOM 0 HG23 VAL A 30 -6.861 -3.008 3.126 1.00 0.39 H new ATOM 514 N SER A 31 -9.185 -4.224 4.643 1.00 0.54 N ATOM 515 CA SER A 31 -9.869 -3.198 5.405 1.00 0.56 C ATOM 516 C SER A 31 -9.057 -1.899 5.404 1.00 0.54 C ATOM 517 O SER A 31 -7.831 -1.905 5.265 1.00 0.61 O ATOM 518 CB SER A 31 -10.095 -3.717 6.829 1.00 0.64 C ATOM 519 OG SER A 31 -8.853 -4.051 7.419 1.00 0.75 O ATOM 0 H SER A 31 -8.703 -4.916 5.216 1.00 0.54 H new ATOM 0 HA SER A 31 -10.834 -2.974 4.950 1.00 0.56 H new ATOM 0 HB2 SER A 31 -10.600 -2.958 7.427 1.00 0.64 H new ATOM 0 HB3 SER A 31 -10.745 -4.591 6.808 1.00 0.64 H new ATOM 0 HG SER A 31 -9.002 -4.381 8.330 1.00 0.75 H new ATOM 525 N ASN A 32 -9.743 -0.776 5.634 1.00 0.55 N ATOM 526 CA ASN A 32 -9.087 0.495 5.920 1.00 0.58 C ATOM 527 C ASN A 32 -8.098 0.327 7.077 1.00 0.57 C ATOM 528 O ASN A 32 -6.989 0.854 7.043 1.00 0.56 O ATOM 529 CB ASN A 32 -10.138 1.551 6.272 1.00 0.66 C ATOM 530 CG ASN A 32 -9.470 2.896 6.537 1.00 2.06 C ATOM 531 OD1 ASN A 32 -9.002 3.548 5.612 1.00 3.55 O ATOM 532 ND2 ASN A 32 -9.418 3.323 7.794 1.00 2.53 N ATOM 0 H ASN A 32 -10.762 -0.726 5.627 1.00 0.55 H new ATOM 0 HA ASN A 32 -8.538 0.821 5.037 1.00 0.58 H new ATOM 0 HB2 ASN A 32 -10.854 1.648 5.456 1.00 0.66 H new ATOM 0 HB3 ASN A 32 -10.699 1.236 7.152 1.00 0.66 H new ATOM 0 HD21 ASN A 32 -8.979 4.218 8.011 1.00 2.53 H new ATOM 0 HD22 ASN A 32 -9.817 2.756 8.542 1.00 2.53 H new ATOM 539 N VAL A 33 -8.507 -0.436 8.096 1.00 0.60 N ATOM 540 CA VAL A 33 -7.659 -0.796 9.219 1.00 0.62 C ATOM 541 C VAL A 33 -6.382 -1.465 8.712 1.00 0.54 C ATOM 542 O VAL A 33 -5.293 -1.018 9.051 1.00 0.55 O ATOM 543 CB VAL A 33 -8.430 -1.691 10.205 1.00 0.71 C ATOM 544 CG1 VAL A 33 -7.508 -2.199 11.322 1.00 0.78 C ATOM 545 CG2 VAL A 33 -9.598 -0.914 10.827 1.00 0.82 C ATOM 0 H VAL A 33 -9.449 -0.822 8.157 1.00 0.60 H new ATOM 0 HA VAL A 33 -7.368 0.104 9.760 1.00 0.62 H new ATOM 0 HB VAL A 33 -8.815 -2.546 9.649 1.00 0.71 H new ATOM 0 HG11 VAL A 33 -8.077 -2.829 12.005 1.00 0.78 H new ATOM 0 HG12 VAL A 33 -6.694 -2.779 10.887 1.00 0.78 H new ATOM 0 HG13 VAL A 33 -7.097 -1.350 11.869 1.00 0.78 H new ATOM 0 HG21 VAL A 33 -10.135 -1.559 11.522 1.00 0.82 H new ATOM 0 HG22 VAL A 33 -9.214 -0.045 11.361 1.00 0.82 H new ATOM 0 HG23 VAL A 33 -10.276 -0.585 10.040 1.00 0.82 H new ATOM 555 N ALA A 34 -6.496 -2.517 7.900 1.00 0.49 N ATOM 556 CA ALA A 34 -5.324 -3.221 7.399 1.00 0.45 C ATOM 557 C ALA A 34 -4.381 -2.262 6.665 1.00 0.39 C ATOM 558 O ALA A 34 -3.190 -2.231 6.974 1.00 0.41 O ATOM 559 CB ALA A 34 -5.750 -4.375 6.497 1.00 0.47 C ATOM 0 H ALA A 34 -7.387 -2.896 7.578 1.00 0.49 H new ATOM 0 HA ALA A 34 -4.777 -3.633 8.247 1.00 0.45 H new ATOM 0 HB1 ALA A 34 -4.865 -4.894 6.128 1.00 0.47 H new ATOM 0 HB2 ALA A 34 -6.369 -5.070 7.064 1.00 0.47 H new ATOM 0 HB3 ALA A 34 -6.320 -3.986 5.654 1.00 0.47 H new ATOM 565 N ILE A 35 -4.907 -1.452 5.732 1.00 0.37 N ATOM 566 CA ILE A 35 -4.099 -0.390 5.122 1.00 0.41 C ATOM 567 C ILE A 35 -3.414 0.445 6.209 1.00 0.47 C ATOM 568 O ILE A 35 -2.211 0.683 6.122 1.00 0.52 O ATOM 569 CB ILE A 35 -4.898 0.540 4.183 1.00 0.42 C ATOM 570 CG1 ILE A 35 -5.621 -0.170 3.031 1.00 0.39 C ATOM 571 CG2 ILE A 35 -3.966 1.607 3.585 1.00 0.50 C ATOM 572 CD1 ILE A 35 -4.690 -0.746 1.958 1.00 0.44 C ATOM 0 H ILE A 35 -5.867 -1.511 5.391 1.00 0.37 H new ATOM 0 HA ILE A 35 -3.357 -0.896 4.504 1.00 0.41 H new ATOM 0 HB ILE A 35 -5.671 0.980 4.813 1.00 0.42 H new ATOM 0 HG12 ILE A 35 -6.226 -0.978 3.441 1.00 0.39 H new ATOM 0 HG13 ILE A 35 -6.307 0.534 2.560 1.00 0.39 H new ATOM 0 HG21 ILE A 35 -4.537 2.259 2.924 1.00 0.50 H new ATOM 0 HG22 ILE A 35 -3.528 2.199 4.389 1.00 0.50 H new ATOM 0 HG23 ILE A 35 -3.172 1.120 3.018 1.00 0.50 H new ATOM 0 HD11 ILE A 35 -5.284 -1.230 1.183 1.00 0.44 H new ATOM 0 HD12 ILE A 35 -4.102 0.059 1.516 1.00 0.44 H new ATOM 0 HD13 ILE A 35 -4.021 -1.477 2.411 1.00 0.44 H new ATOM 584 N SER A 36 -4.171 0.901 7.214 1.00 0.52 N ATOM 585 CA SER A 36 -3.640 1.695 8.314 1.00 0.62 C ATOM 586 C SER A 36 -2.431 0.989 8.944 1.00 0.64 C ATOM 587 O SER A 36 -1.341 1.557 9.003 1.00 0.83 O ATOM 588 CB SER A 36 -4.727 2.032 9.344 1.00 0.73 C ATOM 589 OG SER A 36 -4.306 3.121 10.146 1.00 0.97 O ATOM 0 H SER A 36 -5.173 0.725 7.282 1.00 0.52 H new ATOM 0 HA SER A 36 -3.293 2.649 7.917 1.00 0.62 H new ATOM 0 HB2 SER A 36 -5.658 2.282 8.835 1.00 0.73 H new ATOM 0 HB3 SER A 36 -4.929 1.163 9.971 1.00 0.73 H new ATOM 0 HG SER A 36 -5.003 3.334 10.801 1.00 0.97 H new ATOM 595 N GLN A 37 -2.612 -0.255 9.393 1.00 0.56 N ATOM 596 CA GLN A 37 -1.571 -1.033 10.054 1.00 0.59 C ATOM 597 C GLN A 37 -0.337 -1.173 9.158 1.00 0.55 C ATOM 598 O GLN A 37 0.792 -0.915 9.590 1.00 0.67 O ATOM 599 CB GLN A 37 -2.131 -2.400 10.466 1.00 0.69 C ATOM 600 CG GLN A 37 -3.259 -2.253 11.496 1.00 0.91 C ATOM 601 CD GLN A 37 -3.524 -3.567 12.218 1.00 1.18 C ATOM 602 OE1 GLN A 37 -4.383 -4.344 11.811 1.00 2.02 O ATOM 603 NE2 GLN A 37 -2.790 -3.824 13.294 1.00 1.87 N ATOM 0 H GLN A 37 -3.498 -0.753 9.305 1.00 0.56 H new ATOM 0 HA GLN A 37 -1.251 -0.508 10.954 1.00 0.59 H new ATOM 0 HB2 GLN A 37 -2.505 -2.922 9.586 1.00 0.69 H new ATOM 0 HB3 GLN A 37 -1.332 -3.012 10.884 1.00 0.69 H new ATOM 0 HG2 GLN A 37 -2.994 -1.484 12.222 1.00 0.91 H new ATOM 0 HG3 GLN A 37 -4.169 -1.920 10.997 1.00 0.91 H new ATOM 0 HE21 GLN A 37 -2.085 -3.154 13.602 1.00 1.87 H new ATOM 0 HE22 GLN A 37 -2.931 -4.691 13.812 1.00 1.87 H new ATOM 612 N TRP A 38 -0.558 -1.552 7.896 1.00 0.51 N ATOM 613 CA TRP A 38 0.499 -1.625 6.901 1.00 0.62 C ATOM 614 C TRP A 38 1.259 -0.304 6.813 1.00 0.71 C ATOM 615 O TRP A 38 2.487 -0.290 6.827 1.00 0.87 O ATOM 616 CB TRP A 38 -0.088 -1.999 5.536 1.00 0.62 C ATOM 617 CG TRP A 38 -0.572 -3.398 5.338 1.00 0.62 C ATOM 618 CD1 TRP A 38 -0.273 -4.498 6.067 1.00 0.64 C ATOM 619 CD2 TRP A 38 -1.365 -3.864 4.218 1.00 0.62 C ATOM 620 NE1 TRP A 38 -0.795 -5.614 5.443 1.00 0.65 N ATOM 621 CE2 TRP A 38 -1.473 -5.280 4.287 1.00 0.64 C ATOM 622 CE3 TRP A 38 -1.929 -3.220 3.101 1.00 0.60 C ATOM 623 CZ2 TRP A 38 -2.110 -6.023 3.283 1.00 0.66 C ATOM 624 CZ3 TRP A 38 -2.534 -3.948 2.068 1.00 0.62 C ATOM 625 CH2 TRP A 38 -2.661 -5.348 2.177 1.00 0.67 C ATOM 0 H TRP A 38 -1.478 -1.816 7.542 1.00 0.51 H new ATOM 0 HA TRP A 38 1.204 -2.398 7.205 1.00 0.62 H new ATOM 0 HB2 TRP A 38 -0.922 -1.326 5.336 1.00 0.62 H new ATOM 0 HB3 TRP A 38 0.671 -1.799 4.780 1.00 0.62 H new ATOM 0 HD1 TRP A 38 0.286 -4.503 6.991 1.00 0.64 H new ATOM 0 HE1 TRP A 38 -0.693 -6.567 5.793 1.00 0.65 H new ATOM 0 HE3 TRP A 38 -1.895 -2.142 3.039 1.00 0.60 H new ATOM 0 HZ2 TRP A 38 -2.177 -7.098 3.357 1.00 0.66 H new ATOM 0 HZ3 TRP A 38 -2.902 -3.438 1.190 1.00 0.62 H new ATOM 0 HH2 TRP A 38 -3.182 -5.903 1.411 1.00 0.67 H new ATOM 636 N GLU A 39 0.540 0.815 6.702 1.00 0.69 N ATOM 637 CA GLU A 39 1.182 2.097 6.483 1.00 0.96 C ATOM 638 C GLU A 39 1.802 2.678 7.759 1.00 0.90 C ATOM 639 O GLU A 39 2.616 3.602 7.672 1.00 1.11 O ATOM 640 CB GLU A 39 0.229 3.071 5.803 1.00 1.41 C ATOM 641 CG GLU A 39 -0.775 3.671 6.792 1.00 1.13 C ATOM 642 CD GLU A 39 -1.450 4.929 6.318 1.00 1.29 C ATOM 643 OE1 GLU A 39 -0.875 5.579 5.414 1.00 1.61 O ATOM 644 OE2 GLU A 39 -2.486 5.253 6.929 1.00 2.34 O ATOM 0 H GLU A 39 -0.478 0.852 6.761 1.00 0.69 H new ATOM 0 HA GLU A 39 2.019 1.927 5.806 1.00 0.96 H new ATOM 0 HB2 GLU A 39 0.801 3.872 5.335 1.00 1.41 H new ATOM 0 HB3 GLU A 39 -0.309 2.557 5.007 1.00 1.41 H new ATOM 0 HG2 GLU A 39 -1.539 2.925 7.010 1.00 1.13 H new ATOM 0 HG3 GLU A 39 -0.259 3.883 7.729 1.00 1.13 H new ATOM 651 N ARG A 40 1.369 2.230 8.942 1.00 0.87 N ATOM 652 CA ARG A 40 2.135 2.469 10.156 1.00 1.01 C ATOM 653 C ARG A 40 3.457 1.711 10.016 1.00 1.49 C ATOM 654 O ARG A 40 4.517 2.300 10.218 1.00 2.54 O ATOM 655 CB ARG A 40 1.397 1.996 11.419 1.00 1.56 C ATOM 656 CG ARG A 40 0.500 3.030 12.120 1.00 1.38 C ATOM 657 CD ARG A 40 -0.980 2.959 11.724 1.00 2.07 C ATOM 658 NE ARG A 40 -1.305 3.761 10.532 1.00 3.45 N ATOM 659 CZ ARG A 40 -1.704 5.043 10.568 1.00 4.65 C ATOM 660 NH1 ARG A 40 -1.573 5.729 11.709 1.00 4.91 N ATOM 661 NH2 ARG A 40 -2.220 5.656 9.498 1.00 6.33 N ATOM 0 H ARG A 40 0.504 1.708 9.078 1.00 0.87 H new ATOM 0 HA ARG A 40 2.293 3.541 10.272 1.00 1.01 H new ATOM 0 HB2 ARG A 40 0.782 1.136 11.152 1.00 1.56 H new ATOM 0 HB3 ARG A 40 2.139 1.647 12.137 1.00 1.56 H new ATOM 0 HG2 ARG A 40 0.582 2.892 13.198 1.00 1.38 H new ATOM 0 HG3 ARG A 40 0.875 4.029 11.897 1.00 1.38 H new ATOM 0 HD2 ARG A 40 -1.249 1.919 11.538 1.00 2.07 H new ATOM 0 HD3 ARG A 40 -1.589 3.301 12.560 1.00 2.07 H new ATOM 0 HE ARG A 40 -1.222 3.313 9.619 1.00 3.45 H new ATOM 0 HH11 ARG A 40 -1.176 5.278 12.533 1.00 4.91 H new ATOM 0 HH12 ARG A 40 -1.871 6.704 11.755 1.00 4.91 H new ATOM 0 HH21 ARG A 40 -2.321 5.149 8.619 1.00 6.33 H new ATOM 0 HH22 ARG A 40 -2.513 6.631 9.561 1.00 6.33 H new ATOM 675 N SER A 41 3.367 0.424 9.654 1.00 1.22 N ATOM 676 CA SER A 41 4.415 -0.603 9.616 1.00 1.86 C ATOM 677 C SER A 41 4.232 -1.586 10.781 1.00 1.27 C ATOM 678 O SER A 41 5.211 -2.143 11.270 1.00 1.49 O ATOM 679 CB SER A 41 5.844 -0.043 9.590 1.00 2.90 C ATOM 680 OG SER A 41 6.010 0.871 8.518 1.00 4.32 O ATOM 0 H SER A 41 2.472 0.040 9.351 1.00 1.22 H new ATOM 0 HA SER A 41 4.294 -1.127 8.668 1.00 1.86 H new ATOM 0 HB2 SER A 41 6.061 0.455 10.535 1.00 2.90 H new ATOM 0 HB3 SER A 41 6.558 -0.861 9.490 1.00 2.90 H new ATOM 0 HG SER A 41 5.713 1.762 8.799 1.00 4.32 H new ATOM 686 N GLU A 42 2.991 -1.799 11.237 1.00 0.94 N ATOM 687 CA GLU A 42 2.701 -2.732 12.322 1.00 1.05 C ATOM 688 C GLU A 42 2.846 -4.170 11.822 1.00 0.99 C ATOM 689 O GLU A 42 3.408 -5.026 12.500 1.00 1.40 O ATOM 690 CB GLU A 42 1.271 -2.510 12.822 1.00 1.50 C ATOM 691 CG GLU A 42 1.073 -1.146 13.491 1.00 1.91 C ATOM 692 CD GLU A 42 -0.408 -0.847 13.677 1.00 2.07 C ATOM 693 OE1 GLU A 42 -1.146 -1.812 13.973 1.00 2.25 O ATOM 694 OE2 GLU A 42 -0.786 0.326 13.473 1.00 3.29 O ATOM 0 H GLU A 42 2.166 -1.329 10.863 1.00 0.94 H new ATOM 0 HA GLU A 42 3.404 -2.561 13.138 1.00 1.05 H new ATOM 0 HB2 GLU A 42 0.581 -2.600 11.983 1.00 1.50 H new ATOM 0 HB3 GLU A 42 1.014 -3.297 13.532 1.00 1.50 H new ATOM 0 HG2 GLU A 42 1.576 -1.133 14.458 1.00 1.91 H new ATOM 0 HG3 GLU A 42 1.533 -0.367 12.883 1.00 1.91 H new ATOM 701 N THR A 43 2.302 -4.424 10.633 1.00 0.83 N ATOM 702 CA THR A 43 2.406 -5.677 9.906 1.00 0.85 C ATOM 703 C THR A 43 2.809 -5.314 8.481 1.00 0.84 C ATOM 704 O THR A 43 2.693 -4.148 8.100 1.00 0.84 O ATOM 705 CB THR A 43 1.053 -6.405 9.933 1.00 0.98 C ATOM 706 OG1 THR A 43 0.004 -5.504 9.639 1.00 0.96 O ATOM 707 CG2 THR A 43 0.791 -7.030 11.306 1.00 1.23 C ATOM 0 H THR A 43 1.752 -3.726 10.132 1.00 0.83 H new ATOM 0 HA THR A 43 3.141 -6.347 10.351 1.00 0.85 H new ATOM 0 HB THR A 43 1.090 -7.193 9.181 1.00 0.98 H new ATOM 0 HG1 THR A 43 -0.852 -5.981 9.658 1.00 0.96 H new ATOM 0 HG21 THR A 43 -0.173 -7.538 11.296 1.00 1.23 H new ATOM 0 HG22 THR A 43 1.578 -7.749 11.535 1.00 1.23 H new ATOM 0 HG23 THR A 43 0.781 -6.248 12.066 1.00 1.23 H new ATOM 715 N GLU A 44 3.277 -6.288 7.698 1.00 1.00 N ATOM 716 CA GLU A 44 3.586 -6.071 6.297 1.00 1.05 C ATOM 717 C GLU A 44 2.424 -6.539 5.416 1.00 0.89 C ATOM 718 O GLU A 44 1.667 -7.431 5.806 1.00 1.23 O ATOM 719 CB GLU A 44 4.885 -6.795 5.921 1.00 1.75 C ATOM 720 CG GLU A 44 4.886 -8.304 6.203 1.00 3.73 C ATOM 721 CD GLU A 44 6.023 -8.983 5.448 1.00 5.09 C ATOM 722 OE1 GLU A 44 7.132 -8.406 5.462 1.00 5.04 O ATOM 723 OE2 GLU A 44 5.754 -10.048 4.851 1.00 6.68 O ATOM 0 H GLU A 44 3.449 -7.240 8.021 1.00 1.00 H new ATOM 0 HA GLU A 44 3.730 -5.004 6.130 1.00 1.05 H new ATOM 0 HB2 GLU A 44 5.078 -6.638 4.860 1.00 1.75 H new ATOM 0 HB3 GLU A 44 5.710 -6.337 6.466 1.00 1.75 H new ATOM 0 HG2 GLU A 44 4.995 -8.481 7.273 1.00 3.73 H new ATOM 0 HG3 GLU A 44 3.932 -8.737 5.904 1.00 3.73 H new ATOM 730 N PRO A 45 2.286 -5.972 4.212 1.00 0.69 N ATOM 731 CA PRO A 45 1.684 -6.667 3.094 1.00 0.62 C ATOM 732 C PRO A 45 2.731 -7.639 2.540 1.00 0.64 C ATOM 733 O PRO A 45 3.860 -7.224 2.281 1.00 0.93 O ATOM 734 CB PRO A 45 1.399 -5.566 2.084 1.00 0.68 C ATOM 735 CG PRO A 45 2.499 -4.531 2.323 1.00 0.72 C ATOM 736 CD PRO A 45 2.860 -4.702 3.797 1.00 0.67 C ATOM 0 HA PRO A 45 0.784 -7.229 3.344 1.00 0.62 H new ATOM 0 HB2 PRO A 45 1.428 -5.947 1.063 1.00 0.68 H new ATOM 0 HB3 PRO A 45 0.409 -5.135 2.236 1.00 0.68 H new ATOM 0 HG2 PRO A 45 3.360 -4.709 1.679 1.00 0.72 H new ATOM 0 HG3 PRO A 45 2.148 -3.521 2.114 1.00 0.72 H new ATOM 0 HD2 PRO A 45 3.941 -4.700 3.935 1.00 0.67 H new ATOM 0 HD3 PRO A 45 2.461 -3.881 4.393 1.00 0.67 H new ATOM 744 N ASN A 46 2.376 -8.909 2.330 1.00 0.53 N ATOM 745 CA ASN A 46 3.321 -9.889 1.782 1.00 0.63 C ATOM 746 C ASN A 46 3.158 -10.002 0.278 1.00 0.66 C ATOM 747 O ASN A 46 2.249 -9.406 -0.270 1.00 0.59 O ATOM 748 CB ASN A 46 3.156 -11.274 2.426 1.00 0.75 C ATOM 749 CG ASN A 46 2.153 -12.139 1.658 1.00 1.26 C ATOM 750 OD1 ASN A 46 1.034 -11.717 1.386 1.00 1.64 O ATOM 751 ND2 ASN A 46 2.597 -13.305 1.204 1.00 2.37 N ATOM 0 H ASN A 46 1.448 -9.282 2.529 1.00 0.53 H new ATOM 0 HA ASN A 46 4.323 -9.529 2.014 1.00 0.63 H new ATOM 0 HB2 ASN A 46 4.122 -11.778 2.458 1.00 0.75 H new ATOM 0 HB3 ASN A 46 2.822 -11.159 3.457 1.00 0.75 H new ATOM 0 HD21 ASN A 46 2.001 -13.881 0.609 1.00 2.37 H new ATOM 0 HD22 ASN A 46 3.534 -13.625 1.450 1.00 2.37 H new ATOM 758 N GLY A 47 4.008 -10.803 -0.365 1.00 0.80 N ATOM 759 CA GLY A 47 4.079 -10.998 -1.815 1.00 0.80 C ATOM 760 C GLY A 47 2.757 -10.763 -2.561 1.00 0.70 C ATOM 761 O GLY A 47 2.626 -9.801 -3.322 1.00 0.58 O ATOM 0 H GLY A 47 4.700 -11.361 0.135 1.00 0.80 H new ATOM 0 HA2 GLY A 47 4.834 -10.325 -2.222 1.00 0.80 H new ATOM 0 HA3 GLY A 47 4.417 -12.015 -2.015 1.00 0.80 H new ATOM 765 N GLU A 48 1.770 -11.632 -2.331 1.00 0.80 N ATOM 766 CA GLU A 48 0.474 -11.585 -2.989 1.00 0.83 C ATOM 767 C GLU A 48 -0.202 -10.235 -2.743 1.00 0.68 C ATOM 768 O GLU A 48 -0.765 -9.632 -3.658 1.00 0.72 O ATOM 769 CB GLU A 48 -0.408 -12.740 -2.490 1.00 1.05 C ATOM 770 CG GLU A 48 0.094 -14.128 -2.932 1.00 2.58 C ATOM 771 CD GLU A 48 1.377 -14.587 -2.249 1.00 4.28 C ATOM 772 OE1 GLU A 48 1.671 -14.044 -1.159 1.00 5.06 O ATOM 773 OE2 GLU A 48 2.059 -15.449 -2.838 1.00 5.45 O ATOM 0 H GLU A 48 1.857 -12.402 -1.667 1.00 0.80 H new ATOM 0 HA GLU A 48 0.617 -11.698 -4.064 1.00 0.83 H new ATOM 0 HB2 GLU A 48 -0.454 -12.708 -1.401 1.00 1.05 H new ATOM 0 HB3 GLU A 48 -1.424 -12.596 -2.856 1.00 1.05 H new ATOM 0 HG2 GLU A 48 -0.688 -14.862 -2.737 1.00 2.58 H new ATOM 0 HG3 GLU A 48 0.257 -14.115 -4.010 1.00 2.58 H new ATOM 780 N ASN A 49 -0.132 -9.740 -1.506 1.00 0.64 N ATOM 781 CA ASN A 49 -0.654 -8.421 -1.195 1.00 0.56 C ATOM 782 C ASN A 49 0.128 -7.378 -1.971 1.00 0.58 C ATOM 783 O ASN A 49 -0.468 -6.611 -2.701 1.00 0.94 O ATOM 784 CB ASN A 49 -0.578 -8.079 0.303 1.00 0.69 C ATOM 785 CG ASN A 49 -1.158 -9.094 1.275 1.00 1.35 C ATOM 786 OD1 ASN A 49 -0.548 -9.354 2.309 1.00 2.42 O ATOM 787 ND2 ASN A 49 -2.346 -9.622 0.996 1.00 1.12 N ATOM 0 H ASN A 49 0.279 -10.233 -0.713 1.00 0.64 H new ATOM 0 HA ASN A 49 -1.707 -8.423 -1.478 1.00 0.56 H new ATOM 0 HB2 ASN A 49 0.469 -7.923 0.562 1.00 0.69 H new ATOM 0 HB3 ASN A 49 -1.090 -7.130 0.460 1.00 0.69 H new ATOM 0 HD21 ASN A 49 -2.783 -10.269 1.652 1.00 1.12 H new ATOM 0 HD22 ASN A 49 -2.820 -9.380 0.126 1.00 1.12 H new ATOM 794 N LEU A 50 1.445 -7.312 -1.802 1.00 0.45 N ATOM 795 CA LEU A 50 2.370 -6.365 -2.402 1.00 0.44 C ATOM 796 C LEU A 50 2.063 -6.215 -3.899 1.00 0.41 C ATOM 797 O LEU A 50 1.981 -5.094 -4.403 1.00 0.41 O ATOM 798 CB LEU A 50 3.792 -6.886 -2.090 1.00 0.49 C ATOM 799 CG LEU A 50 4.949 -5.878 -2.175 1.00 0.55 C ATOM 800 CD1 LEU A 50 5.098 -5.248 -3.560 1.00 1.45 C ATOM 801 CD2 LEU A 50 4.861 -4.795 -1.095 1.00 1.67 C ATOM 0 H LEU A 50 1.928 -7.973 -1.193 1.00 0.45 H new ATOM 0 HA LEU A 50 2.276 -5.358 -1.995 1.00 0.44 H new ATOM 0 HB2 LEU A 50 3.784 -7.305 -1.084 1.00 0.49 H new ATOM 0 HB3 LEU A 50 4.008 -7.706 -2.775 1.00 0.49 H new ATOM 0 HG LEU A 50 5.850 -6.463 -1.991 1.00 0.55 H new ATOM 0 HD11 LEU A 50 5.932 -4.546 -3.553 1.00 1.45 H new ATOM 0 HD12 LEU A 50 5.287 -6.029 -4.296 1.00 1.45 H new ATOM 0 HD13 LEU A 50 4.181 -4.719 -3.820 1.00 1.45 H new ATOM 0 HD21 LEU A 50 5.701 -4.108 -1.199 1.00 1.67 H new ATOM 0 HD22 LEU A 50 3.927 -4.245 -1.207 1.00 1.67 H new ATOM 0 HD23 LEU A 50 4.892 -5.260 -0.110 1.00 1.67 H new ATOM 813 N LEU A 51 1.810 -7.321 -4.609 1.00 0.43 N ATOM 814 CA LEU A 51 1.310 -7.264 -5.980 1.00 0.44 C ATOM 815 C LEU A 51 0.026 -6.425 -6.076 1.00 0.43 C ATOM 816 O LEU A 51 -0.037 -5.495 -6.892 1.00 0.51 O ATOM 817 CB LEU A 51 1.077 -8.677 -6.537 1.00 0.49 C ATOM 818 CG LEU A 51 2.368 -9.481 -6.770 1.00 0.76 C ATOM 819 CD1 LEU A 51 2.003 -10.939 -7.071 1.00 2.18 C ATOM 820 CD2 LEU A 51 3.188 -8.929 -7.944 1.00 1.38 C ATOM 0 H LEU A 51 1.945 -8.267 -4.252 1.00 0.43 H new ATOM 0 HA LEU A 51 2.072 -6.776 -6.587 1.00 0.44 H new ATOM 0 HB2 LEU A 51 0.439 -9.228 -5.846 1.00 0.49 H new ATOM 0 HB3 LEU A 51 0.535 -8.600 -7.479 1.00 0.49 H new ATOM 0 HG LEU A 51 2.973 -9.404 -5.867 1.00 0.76 H new ATOM 0 HD11 LEU A 51 2.913 -11.515 -7.237 1.00 2.18 H new ATOM 0 HD12 LEU A 51 1.457 -11.359 -6.226 1.00 2.18 H new ATOM 0 HD13 LEU A 51 1.379 -10.981 -7.964 1.00 2.18 H new ATOM 0 HD21 LEU A 51 4.090 -9.528 -8.071 1.00 1.38 H new ATOM 0 HD22 LEU A 51 2.592 -8.972 -8.856 1.00 1.38 H new ATOM 0 HD23 LEU A 51 3.465 -7.895 -7.740 1.00 1.38 H new ATOM 832 N ALA A 52 -0.987 -6.739 -5.258 1.00 0.41 N ATOM 833 CA ALA A 52 -2.267 -6.039 -5.262 1.00 0.45 C ATOM 834 C ALA A 52 -2.111 -4.569 -4.858 1.00 0.39 C ATOM 835 O ALA A 52 -2.619 -3.697 -5.553 1.00 0.46 O ATOM 836 CB ALA A 52 -3.271 -6.765 -4.362 1.00 0.53 C ATOM 0 H ALA A 52 -0.936 -7.492 -4.572 1.00 0.41 H new ATOM 0 HA ALA A 52 -2.653 -6.045 -6.281 1.00 0.45 H new ATOM 0 HB1 ALA A 52 -4.222 -6.232 -4.374 1.00 0.53 H new ATOM 0 HB2 ALA A 52 -3.420 -7.781 -4.728 1.00 0.53 H new ATOM 0 HB3 ALA A 52 -2.887 -6.799 -3.342 1.00 0.53 H new ATOM 842 N LEU A 53 -1.394 -4.281 -3.768 1.00 0.35 N ATOM 843 CA LEU A 53 -1.047 -2.937 -3.328 1.00 0.38 C ATOM 844 C LEU A 53 -0.451 -2.174 -4.495 1.00 0.36 C ATOM 845 O LEU A 53 -0.954 -1.120 -4.872 1.00 0.42 O ATOM 846 CB LEU A 53 -0.013 -2.986 -2.195 1.00 0.38 C ATOM 847 CG LEU A 53 -0.584 -3.128 -0.788 1.00 0.63 C ATOM 848 CD1 LEU A 53 -0.675 -4.617 -0.482 1.00 2.41 C ATOM 849 CD2 LEU A 53 0.374 -2.450 0.198 1.00 2.02 C ATOM 0 H LEU A 53 -1.029 -5.006 -3.150 1.00 0.35 H new ATOM 0 HA LEU A 53 -1.949 -2.445 -2.965 1.00 0.38 H new ATOM 0 HB2 LEU A 53 0.663 -3.821 -2.380 1.00 0.38 H new ATOM 0 HB3 LEU A 53 0.586 -2.076 -2.235 1.00 0.38 H new ATOM 0 HG LEU A 53 -1.567 -2.665 -0.706 1.00 0.63 H new ATOM 0 HD11 LEU A 53 -1.081 -4.758 0.520 1.00 2.41 H new ATOM 0 HD12 LEU A 53 -1.328 -5.099 -1.209 1.00 2.41 H new ATOM 0 HD13 LEU A 53 0.319 -5.061 -0.537 1.00 2.41 H new ATOM 0 HD21 LEU A 53 -0.020 -2.543 1.210 1.00 2.02 H new ATOM 0 HD22 LEU A 53 1.351 -2.930 0.144 1.00 2.02 H new ATOM 0 HD23 LEU A 53 0.473 -1.395 -0.058 1.00 2.02 H new ATOM 861 N SER A 54 0.634 -2.699 -5.065 1.00 0.33 N ATOM 862 CA SER A 54 1.323 -2.000 -6.129 1.00 0.41 C ATOM 863 C SER A 54 0.367 -1.726 -7.295 1.00 0.38 C ATOM 864 O SER A 54 0.377 -0.633 -7.857 1.00 0.43 O ATOM 865 CB SER A 54 2.608 -2.733 -6.532 1.00 0.56 C ATOM 866 OG SER A 54 2.370 -4.068 -6.928 1.00 1.41 O ATOM 0 H SER A 54 1.044 -3.596 -4.806 1.00 0.33 H new ATOM 0 HA SER A 54 1.649 -1.024 -5.769 1.00 0.41 H new ATOM 0 HB2 SER A 54 3.087 -2.195 -7.350 1.00 0.56 H new ATOM 0 HB3 SER A 54 3.305 -2.725 -5.694 1.00 0.56 H new ATOM 0 HG SER A 54 2.203 -4.620 -6.135 1.00 1.41 H new ATOM 872 N LYS A 55 -0.490 -2.696 -7.641 1.00 0.37 N ATOM 873 CA LYS A 55 -1.489 -2.509 -8.688 1.00 0.40 C ATOM 874 C LYS A 55 -2.444 -1.370 -8.302 1.00 0.41 C ATOM 875 O LYS A 55 -2.609 -0.430 -9.075 1.00 0.50 O ATOM 876 CB LYS A 55 -2.244 -3.819 -8.986 1.00 0.53 C ATOM 877 CG LYS A 55 -1.812 -4.559 -10.270 1.00 1.66 C ATOM 878 CD LYS A 55 -0.815 -5.720 -10.095 1.00 3.35 C ATOM 879 CE LYS A 55 0.671 -5.351 -10.224 1.00 4.93 C ATOM 880 NZ LYS A 55 1.112 -4.416 -9.179 1.00 5.68 N ATOM 0 H LYS A 55 -0.507 -3.619 -7.206 1.00 0.37 H new ATOM 0 HA LYS A 55 -0.981 -2.228 -9.610 1.00 0.40 H new ATOM 0 HB2 LYS A 55 -2.115 -4.493 -8.139 1.00 0.53 H new ATOM 0 HB3 LYS A 55 -3.309 -3.596 -9.057 1.00 0.53 H new ATOM 0 HG2 LYS A 55 -2.707 -4.949 -10.756 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -1.371 -3.831 -10.951 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -0.975 -6.167 -9.114 1.00 3.35 H new ATOM 0 HD3 LYS A 55 -1.045 -6.486 -10.835 1.00 3.35 H new ATOM 0 HE2 LYS A 55 1.273 -6.258 -10.173 1.00 4.93 H new ATOM 0 HE3 LYS A 55 0.848 -4.906 -11.203 1.00 4.93 H new ATOM 0 HZ1 LYS A 55 2.118 -4.577 -8.972 1.00 5.68 H new ATOM 0 HZ2 LYS A 55 0.978 -3.439 -9.509 1.00 5.68 H new ATOM 0 HZ3 LYS A 55 0.552 -4.570 -8.316 1.00 5.68 H new ATOM 894 N ALA A 56 -3.040 -1.423 -7.107 1.00 0.41 N ATOM 895 CA ALA A 56 -3.921 -0.377 -6.599 1.00 0.46 C ATOM 896 C ALA A 56 -3.285 1.004 -6.697 1.00 0.50 C ATOM 897 O ALA A 56 -3.878 1.976 -7.159 1.00 0.64 O ATOM 898 CB ALA A 56 -4.299 -0.698 -5.152 1.00 0.45 C ATOM 0 H ALA A 56 -2.920 -2.203 -6.461 1.00 0.41 H new ATOM 0 HA ALA A 56 -4.818 -0.353 -7.217 1.00 0.46 H new ATOM 0 HB1 ALA A 56 -4.958 0.080 -4.767 1.00 0.45 H new ATOM 0 HB2 ALA A 56 -4.812 -1.659 -5.115 1.00 0.45 H new ATOM 0 HB3 ALA A 56 -3.397 -0.745 -4.542 1.00 0.45 H new ATOM 904 N LEU A 57 -2.035 1.045 -6.269 1.00 0.47 N ATOM 905 CA LEU A 57 -1.171 2.214 -6.233 1.00 0.48 C ATOM 906 C LEU A 57 -0.622 2.572 -7.626 1.00 0.55 C ATOM 907 O LEU A 57 0.151 3.523 -7.747 1.00 0.68 O ATOM 908 CB LEU A 57 -0.047 1.950 -5.215 1.00 0.50 C ATOM 909 CG LEU A 57 -0.549 1.813 -3.765 1.00 0.56 C ATOM 910 CD1 LEU A 57 0.519 1.131 -2.900 1.00 0.90 C ATOM 911 CD2 LEU A 57 -0.871 3.178 -3.146 1.00 0.75 C ATOM 0 H LEU A 57 -1.566 0.211 -5.915 1.00 0.47 H new ATOM 0 HA LEU A 57 -1.748 3.084 -5.919 1.00 0.48 H new ATOM 0 HB2 LEU A 57 0.480 1.038 -5.496 1.00 0.50 H new ATOM 0 HB3 LEU A 57 0.676 2.764 -5.265 1.00 0.50 H new ATOM 0 HG LEU A 57 -1.459 1.214 -3.795 1.00 0.56 H new ATOM 0 HD11 LEU A 57 0.154 1.039 -1.877 1.00 0.90 H new ATOM 0 HD12 LEU A 57 0.732 0.140 -3.300 1.00 0.90 H new ATOM 0 HD13 LEU A 57 1.430 1.729 -2.908 1.00 0.90 H new ATOM 0 HD21 LEU A 57 -1.222 3.040 -2.123 1.00 0.75 H new ATOM 0 HD22 LEU A 57 0.027 3.796 -3.141 1.00 0.75 H new ATOM 0 HD23 LEU A 57 -1.647 3.670 -3.733 1.00 0.75 H new ATOM 923 N GLN A 58 -1.014 1.841 -8.678 1.00 0.59 N ATOM 924 CA GLN A 58 -0.652 2.080 -10.070 1.00 0.73 C ATOM 925 C GLN A 58 0.865 2.031 -10.260 1.00 0.78 C ATOM 926 O GLN A 58 1.480 2.987 -10.738 1.00 0.88 O ATOM 927 CB GLN A 58 -1.282 3.388 -10.571 1.00 0.83 C ATOM 928 CG GLN A 58 -2.818 3.332 -10.520 1.00 0.97 C ATOM 929 CD GLN A 58 -3.410 4.549 -9.817 1.00 1.64 C ATOM 930 OE1 GLN A 58 -3.364 5.657 -10.339 1.00 2.43 O ATOM 931 NE2 GLN A 58 -3.970 4.366 -8.626 1.00 3.04 N ATOM 0 H GLN A 58 -1.622 1.029 -8.570 1.00 0.59 H new ATOM 0 HA GLN A 58 -1.059 1.279 -10.686 1.00 0.73 H new ATOM 0 HB2 GLN A 58 -0.927 4.220 -9.963 1.00 0.83 H new ATOM 0 HB3 GLN A 58 -0.958 3.580 -11.594 1.00 0.83 H new ATOM 0 HG2 GLN A 58 -3.213 3.271 -11.534 1.00 0.97 H new ATOM 0 HG3 GLN A 58 -3.131 2.426 -10.002 1.00 0.97 H new ATOM 0 HE21 GLN A 58 -3.996 3.434 -8.212 1.00 3.04 H new ATOM 0 HE22 GLN A 58 -4.374 5.158 -8.125 1.00 3.04 H new ATOM 940 N CYS A 59 1.483 0.918 -9.859 1.00 0.76 N ATOM 941 CA CYS A 59 2.925 0.730 -9.923 1.00 0.79 C ATOM 942 C CYS A 59 3.291 -0.757 -9.871 1.00 0.75 C ATOM 943 O CYS A 59 2.441 -1.637 -9.689 1.00 0.74 O ATOM 944 CB CYS A 59 3.620 1.503 -8.792 1.00 0.81 C ATOM 945 SG CYS A 59 3.144 0.782 -7.210 1.00 0.91 S ATOM 0 H CYS A 59 0.985 0.114 -9.476 1.00 0.76 H new ATOM 0 HA CYS A 59 3.275 1.126 -10.876 1.00 0.79 H new ATOM 0 HB2 CYS A 59 4.702 1.459 -8.915 1.00 0.81 H new ATOM 0 HB3 CYS A 59 3.338 2.555 -8.826 1.00 0.81 H new ATOM 0 HG CYS A 59 1.927 0.331 -7.287 1.00 0.91 H new ATOM 951 N SER A 60 4.581 -1.023 -10.073 1.00 0.78 N ATOM 952 CA SER A 60 5.216 -2.323 -10.046 1.00 0.71 C ATOM 953 C SER A 60 5.586 -2.691 -8.601 1.00 0.61 C ATOM 954 O SER A 60 5.664 -1.815 -7.740 1.00 0.73 O ATOM 955 CB SER A 60 6.446 -2.191 -10.952 1.00 0.83 C ATOM 956 OG SER A 60 7.073 -0.948 -10.693 1.00 1.01 O ATOM 0 H SER A 60 5.249 -0.278 -10.273 1.00 0.78 H new ATOM 0 HA SER A 60 4.567 -3.123 -10.402 1.00 0.71 H new ATOM 0 HB2 SER A 60 7.141 -3.010 -10.766 1.00 0.83 H new ATOM 0 HB3 SER A 60 6.151 -2.254 -12.000 1.00 0.83 H new ATOM 0 HG SER A 60 7.772 -1.069 -10.017 1.00 1.01 H new ATOM 962 N PRO A 61 5.785 -3.982 -8.296 1.00 0.52 N ATOM 963 CA PRO A 61 6.128 -4.419 -6.950 1.00 0.49 C ATOM 964 C PRO A 61 7.523 -3.934 -6.546 1.00 0.56 C ATOM 965 O PRO A 61 7.739 -3.549 -5.397 1.00 0.58 O ATOM 966 CB PRO A 61 6.034 -5.947 -6.986 1.00 0.54 C ATOM 967 CG PRO A 61 6.298 -6.296 -8.450 1.00 0.59 C ATOM 968 CD PRO A 61 5.672 -5.118 -9.198 1.00 0.56 C ATOM 0 HA PRO A 61 5.455 -4.002 -6.201 1.00 0.49 H new ATOM 0 HB2 PRO A 61 6.769 -6.408 -6.326 1.00 0.54 H new ATOM 0 HB3 PRO A 61 5.053 -6.295 -6.663 1.00 0.54 H new ATOM 0 HG2 PRO A 61 7.364 -6.387 -8.658 1.00 0.59 H new ATOM 0 HG3 PRO A 61 5.837 -7.243 -8.729 1.00 0.59 H new ATOM 0 HD2 PRO A 61 6.193 -4.927 -10.136 1.00 0.56 H new ATOM 0 HD3 PRO A 61 4.630 -5.320 -9.447 1.00 0.56 H new ATOM 976 N ASP A 62 8.470 -3.946 -7.491 1.00 0.68 N ATOM 977 CA ASP A 62 9.858 -3.565 -7.264 1.00 0.86 C ATOM 978 C ASP A 62 9.958 -2.216 -6.544 1.00 0.86 C ATOM 979 O ASP A 62 10.754 -2.074 -5.620 1.00 0.98 O ATOM 980 CB ASP A 62 10.635 -3.555 -8.587 1.00 1.09 C ATOM 981 CG ASP A 62 10.396 -2.273 -9.364 1.00 1.80 C ATOM 982 OD1 ASP A 62 9.205 -1.961 -9.581 1.00 3.01 O ATOM 983 OD2 ASP A 62 11.401 -1.578 -9.627 1.00 2.87 O ATOM 0 H ASP A 62 8.283 -4.228 -8.453 1.00 0.68 H new ATOM 0 HA ASP A 62 10.312 -4.310 -6.611 1.00 0.86 H new ATOM 0 HB2 ASP A 62 11.700 -3.666 -8.385 1.00 1.09 H new ATOM 0 HB3 ASP A 62 10.335 -4.410 -9.193 1.00 1.09 H new ATOM 988 N TYR A 63 9.130 -1.241 -6.931 1.00 0.81 N ATOM 989 CA TYR A 63 9.031 0.064 -6.292 1.00 0.84 C ATOM 990 C TYR A 63 8.929 -0.088 -4.778 1.00 0.78 C ATOM 991 O TYR A 63 9.616 0.616 -4.049 1.00 0.92 O ATOM 992 CB TYR A 63 7.845 0.849 -6.887 1.00 0.90 C ATOM 993 CG TYR A 63 7.368 2.045 -6.073 1.00 1.08 C ATOM 994 CD1 TYR A 63 8.213 3.141 -5.836 1.00 1.84 C ATOM 995 CD2 TYR A 63 6.098 2.026 -5.472 1.00 2.36 C ATOM 996 CE1 TYR A 63 7.876 4.091 -4.855 1.00 2.02 C ATOM 997 CE2 TYR A 63 5.787 2.933 -4.445 1.00 2.75 C ATOM 998 CZ TYR A 63 6.716 3.921 -4.084 1.00 2.01 C ATOM 999 OH TYR A 63 6.478 4.731 -3.015 1.00 2.68 O ATOM 0 H TYR A 63 8.494 -1.346 -7.721 1.00 0.81 H new ATOM 0 HA TYR A 63 9.937 0.637 -6.490 1.00 0.84 H new ATOM 0 HB2 TYR A 63 8.126 1.198 -7.880 1.00 0.90 H new ATOM 0 HB3 TYR A 63 7.007 0.163 -7.016 1.00 0.90 H new ATOM 0 HD1 TYR A 63 9.122 3.255 -6.407 1.00 1.84 H new ATOM 0 HD2 TYR A 63 5.358 1.311 -5.801 1.00 2.36 H new ATOM 0 HE1 TYR A 63 8.510 4.951 -4.695 1.00 2.02 H new ATOM 0 HE2 TYR A 63 4.837 2.870 -3.935 1.00 2.75 H new ATOM 0 HH TYR A 63 5.869 4.281 -2.393 1.00 2.68 H new ATOM 1009 N LEU A 64 8.092 -1.005 -4.304 1.00 0.70 N ATOM 1010 CA LEU A 64 7.838 -1.251 -2.888 1.00 0.81 C ATOM 1011 C LEU A 64 8.698 -2.363 -2.306 1.00 1.02 C ATOM 1012 O LEU A 64 8.703 -2.549 -1.092 1.00 1.49 O ATOM 1013 CB LEU A 64 6.364 -1.606 -2.738 1.00 0.87 C ATOM 1014 CG LEU A 64 5.543 -0.374 -3.126 1.00 0.85 C ATOM 1015 CD1 LEU A 64 4.366 -0.765 -4.021 1.00 1.02 C ATOM 1016 CD2 LEU A 64 5.024 0.350 -1.879 1.00 1.02 C ATOM 0 H LEU A 64 7.553 -1.618 -4.915 1.00 0.70 H new ATOM 0 HA LEU A 64 8.097 -0.349 -2.333 1.00 0.81 H new ATOM 0 HB2 LEU A 64 6.108 -2.452 -3.376 1.00 0.87 H new ATOM 0 HB3 LEU A 64 6.145 -1.903 -1.712 1.00 0.87 H new ATOM 0 HG LEU A 64 6.198 0.300 -3.678 1.00 0.85 H new ATOM 0 HD11 LEU A 64 3.797 0.127 -4.284 1.00 1.02 H new ATOM 0 HD12 LEU A 64 4.741 -1.237 -4.929 1.00 1.02 H new ATOM 0 HD13 LEU A 64 3.720 -1.463 -3.489 1.00 1.02 H new ATOM 0 HD21 LEU A 64 4.443 1.222 -2.180 1.00 1.02 H new ATOM 0 HD22 LEU A 64 4.392 -0.326 -1.303 1.00 1.02 H new ATOM 0 HD23 LEU A 64 5.867 0.669 -1.266 1.00 1.02 H new