USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 280 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 32 TYR OH : rot -152:sc= 0.0436 USER MOD Single : A 34 CYS SG : rot -170:sc= -2.7! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -1.3 K(o=-1.3,f=-0.43) USER MOD Single : A 42 MET CE :methyl -123:sc= -1.38 (180deg=-5.12!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.115 USER MOD Single : A 56 CYS SG : rot 180:sc= 0.938 USER MOD Single : A 57 LYS NZ :NH3+ -151:sc= 1 (180deg=0.405) USER MOD Single : A 59 CYS SG : rot 160:sc= -3.99! USER MOD Single : A 62 GLN : amide:sc= 0.189 K(o=0.19,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 29 -7.629 3.825 -4.832 1.00 0.55 N ATOM 21 CA ALA A 29 -6.267 3.315 -4.918 1.00 0.47 C ATOM 22 C ALA A 29 -5.693 3.052 -3.530 1.00 0.40 C ATOM 23 O ALA A 29 -6.167 3.613 -2.537 1.00 0.52 O ATOM 24 CB ALA A 29 -5.400 4.309 -5.668 1.00 0.55 C ATOM 0 HA ALA A 29 -6.282 2.368 -5.458 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -4.381 3.927 -5.732 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -5.797 4.453 -6.673 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -5.398 5.262 -5.139 1.00 0.55 H new ATOM 30 N VAL A 30 -4.684 2.189 -3.462 1.00 0.27 N ATOM 31 CA VAL A 30 -3.987 1.925 -2.208 1.00 0.21 C ATOM 32 C VAL A 30 -2.651 2.659 -2.198 1.00 0.22 C ATOM 33 O VAL A 30 -2.108 2.976 -3.258 1.00 0.33 O ATOM 34 CB VAL A 30 -3.732 0.417 -1.979 1.00 0.17 C ATOM 35 CG1 VAL A 30 -5.016 -0.383 -2.119 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.667 -0.103 -2.926 1.00 0.24 C ATOM 0 H VAL A 30 -4.331 1.661 -4.260 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.630 2.282 -1.403 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.369 0.292 -0.959 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.806 -1.440 -1.953 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.742 -0.037 -1.383 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.422 -0.247 -3.121 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.506 -1.166 -2.745 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.993 0.044 -3.956 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.736 0.438 -2.759 1.00 0.24 H new ATOM 46 N GLU A 31 -2.118 2.917 -1.013 1.00 0.15 N ATOM 47 CA GLU A 31 -0.874 3.665 -0.889 1.00 0.18 C ATOM 48 C GLU A 31 0.104 2.959 0.045 1.00 0.11 C ATOM 49 O GLU A 31 -0.242 2.615 1.173 1.00 0.16 O ATOM 50 CB GLU A 31 -1.160 5.071 -0.366 1.00 0.30 C ATOM 51 CG GLU A 31 -2.021 5.907 -1.297 1.00 1.31 C ATOM 52 CD GLU A 31 -2.205 7.324 -0.804 1.00 1.37 C ATOM 53 OE1 GLU A 31 -3.149 7.566 -0.021 1.00 1.60 O ATOM 54 OE2 GLU A 31 -1.414 8.208 -1.200 1.00 1.74 O ATOM 0 H GLU A 31 -2.525 2.621 -0.126 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.419 3.728 -1.878 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.656 4.995 0.602 1.00 0.30 H new ATOM 0 HB3 GLU A 31 -0.214 5.586 -0.200 1.00 0.30 H new ATOM 0 HG2 GLU A 31 -1.565 5.927 -2.287 1.00 1.31 H new ATOM 0 HG3 GLU A 31 -2.997 5.434 -1.405 1.00 1.31 H new ATOM 61 N TYR A 32 1.320 2.745 -0.428 1.00 0.15 N ATOM 62 CA TYR A 32 2.361 2.131 0.387 1.00 0.14 C ATOM 63 C TYR A 32 3.537 3.084 0.554 1.00 0.15 C ATOM 64 O TYR A 32 3.867 3.835 -0.362 1.00 0.18 O ATOM 65 CB TYR A 32 2.846 0.821 -0.239 1.00 0.18 C ATOM 66 CG TYR A 32 1.834 -0.301 -0.190 1.00 0.17 C ATOM 67 CD1 TYR A 32 1.744 -1.137 0.914 1.00 0.17 C ATOM 68 CD2 TYR A 32 0.964 -0.515 -1.249 1.00 0.20 C ATOM 69 CE1 TYR A 32 0.814 -2.159 0.959 1.00 0.19 C ATOM 70 CE2 TYR A 32 0.032 -1.532 -1.212 1.00 0.21 C ATOM 71 CZ TYR A 32 -0.014 -2.375 -0.090 1.00 0.20 C ATOM 72 OH TYR A 32 -0.971 -3.365 -0.072 1.00 0.23 O ATOM 0 H TYR A 32 1.614 2.987 -1.374 1.00 0.15 H new ATOM 0 HA TYR A 32 1.934 1.913 1.366 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.116 1.006 -1.279 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.753 0.500 0.274 1.00 0.18 H new ATOM 0 HD1 TYR A 32 2.410 -0.987 1.751 1.00 0.17 H new ATOM 0 HD2 TYR A 32 1.017 0.125 -2.117 1.00 0.20 H new ATOM 0 HE1 TYR A 32 0.748 -2.788 1.835 1.00 0.19 H new ATOM 0 HE2 TYR A 32 -0.653 -1.678 -2.035 1.00 0.21 H new ATOM 0 HH TYR A 32 -1.147 -3.666 -0.988 1.00 0.23 H new ATOM 82 N ALA A 33 4.152 3.058 1.726 1.00 0.14 N ATOM 83 CA ALA A 33 5.323 3.875 1.998 1.00 0.15 C ATOM 84 C ALA A 33 6.456 3.016 2.544 1.00 0.25 C ATOM 85 O ALA A 33 6.271 2.266 3.502 1.00 0.35 O ATOM 86 CB ALA A 33 4.976 4.988 2.975 1.00 0.18 C ATOM 0 H ALA A 33 3.856 2.475 2.509 1.00 0.14 H new ATOM 0 HA ALA A 33 5.656 4.328 1.064 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.863 5.591 3.169 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.195 5.617 2.547 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.621 4.554 3.910 1.00 0.18 H new ATOM 92 N CYS A 34 7.622 3.119 1.930 1.00 0.28 N ATOM 93 CA CYS A 34 8.758 2.296 2.313 1.00 0.42 C ATOM 94 C CYS A 34 9.593 2.984 3.385 1.00 0.43 C ATOM 95 O CYS A 34 9.426 4.177 3.657 1.00 0.44 O ATOM 96 CB CYS A 34 9.627 2.009 1.090 1.00 0.49 C ATOM 97 SG CYS A 34 10.377 3.485 0.365 1.00 1.55 S ATOM 0 H CYS A 34 7.808 3.765 1.163 1.00 0.28 H new ATOM 0 HA CYS A 34 8.379 1.359 2.720 1.00 0.42 H new ATOM 0 HB2 CYS A 34 10.417 1.313 1.372 1.00 0.49 H new ATOM 0 HB3 CYS A 34 9.020 1.512 0.333 1.00 0.49 H new ATOM 0 HG CYS A 34 10.919 3.180 -0.777 1.00 1.55 H new ATOM 102 N GLU A 35 10.510 2.223 3.977 1.00 0.57 N ATOM 103 CA GLU A 35 11.419 2.748 4.990 1.00 0.65 C ATOM 104 C GLU A 35 12.465 3.665 4.360 1.00 0.62 C ATOM 105 O GLU A 35 13.258 4.290 5.060 1.00 0.72 O ATOM 106 CB GLU A 35 12.111 1.600 5.729 1.00 0.85 C ATOM 107 CG GLU A 35 12.894 0.673 4.814 1.00 0.89 C ATOM 108 CD GLU A 35 13.612 -0.422 5.573 1.00 1.21 C ATOM 109 OE1 GLU A 35 12.998 -1.483 5.811 1.00 1.99 O ATOM 110 OE2 GLU A 35 14.791 -0.224 5.932 1.00 1.46 O ATOM 0 H GLU A 35 10.643 1.233 3.770 1.00 0.57 H new ATOM 0 HA GLU A 35 10.833 3.329 5.702 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.787 2.015 6.477 1.00 0.85 H new ATOM 0 HB3 GLU A 35 11.360 1.019 6.265 1.00 0.85 H new ATOM 0 HG2 GLU A 35 12.214 0.223 4.090 1.00 0.89 H new ATOM 0 HG3 GLU A 35 13.621 1.255 4.249 1.00 0.89 H new ATOM 117 N LYS A 36 12.461 3.732 3.035 1.00 0.56 N ATOM 118 CA LYS A 36 13.373 4.600 2.308 1.00 0.66 C ATOM 119 C LYS A 36 12.802 6.007 2.217 1.00 0.64 C ATOM 120 O LYS A 36 13.505 6.955 1.860 1.00 0.85 O ATOM 121 CB LYS A 36 13.628 4.044 0.909 1.00 0.74 C ATOM 122 CG LYS A 36 14.378 2.728 0.900 1.00 1.12 C ATOM 123 CD LYS A 36 15.770 2.887 1.481 1.00 1.10 C ATOM 124 CE LYS A 36 16.634 1.684 1.162 1.00 1.30 C ATOM 125 NZ LYS A 36 17.989 1.796 1.762 1.00 1.74 N ATOM 0 H LYS A 36 11.832 3.192 2.441 1.00 0.56 H new ATOM 0 HA LYS A 36 14.319 4.641 2.847 1.00 0.66 H new ATOM 0 HB2 LYS A 36 12.672 3.910 0.402 1.00 0.74 H new ATOM 0 HB3 LYS A 36 14.194 4.778 0.334 1.00 0.74 H new ATOM 0 HG2 LYS A 36 13.824 1.986 1.475 1.00 1.12 H new ATOM 0 HG3 LYS A 36 14.448 2.353 -0.121 1.00 1.12 H new ATOM 0 HD2 LYS A 36 16.234 3.788 1.081 1.00 1.10 H new ATOM 0 HD3 LYS A 36 15.704 3.015 2.561 1.00 1.10 H new ATOM 0 HE2 LYS A 36 16.148 0.781 1.531 1.00 1.30 H new ATOM 0 HE3 LYS A 36 16.724 1.579 0.081 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 18.547 0.953 1.519 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 18.464 2.644 1.391 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 17.906 1.870 2.796 1.00 1.74 H new ATOM 139 N GLY A 37 11.521 6.130 2.539 1.00 0.50 N ATOM 140 CA GLY A 37 10.872 7.422 2.529 1.00 0.59 C ATOM 141 C GLY A 37 10.120 7.684 1.244 1.00 0.46 C ATOM 142 O GLY A 37 9.733 8.821 0.965 1.00 0.62 O ATOM 0 H GLY A 37 10.919 5.352 2.808 1.00 0.50 H new ATOM 0 HA2 GLY A 37 10.181 7.484 3.369 1.00 0.59 H new ATOM 0 HA3 GLY A 37 11.620 8.202 2.673 1.00 0.59 H new ATOM 146 N HIS A 38 9.913 6.643 0.449 1.00 0.30 N ATOM 147 CA HIS A 38 9.184 6.790 -0.798 1.00 0.33 C ATOM 148 C HIS A 38 7.781 6.205 -0.664 1.00 0.28 C ATOM 149 O HIS A 38 7.569 5.227 0.055 1.00 0.40 O ATOM 150 CB HIS A 38 9.939 6.114 -1.951 1.00 0.53 C ATOM 151 CG HIS A 38 9.462 6.548 -3.306 1.00 1.15 C ATOM 152 ND1 HIS A 38 9.961 7.677 -3.918 1.00 1.74 N ATOM 153 CD2 HIS A 38 8.529 5.987 -4.110 1.00 2.06 C ATOM 154 CE1 HIS A 38 9.318 7.772 -5.075 1.00 2.22 C ATOM 155 NE2 HIS A 38 8.444 6.772 -5.231 1.00 2.52 N ATOM 0 H HIS A 38 10.237 5.696 0.645 1.00 0.30 H new ATOM 0 HA HIS A 38 9.098 7.853 -1.023 1.00 0.33 H new ATOM 0 HB2 HIS A 38 11.002 6.335 -1.859 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.830 5.033 -1.864 1.00 0.53 H new ATOM 0 HD2 HIS A 38 7.960 5.092 -3.907 1.00 2.06 H new ATOM 0 HE1 HIS A 38 9.480 8.557 -5.799 1.00 2.22 H new ATOM 0 HE2 HIS A 38 7.831 6.622 -6.032 1.00 2.52 H new ATOM 163 N ARG A 39 6.824 6.821 -1.341 1.00 0.22 N ATOM 164 CA ARG A 39 5.448 6.347 -1.327 1.00 0.18 C ATOM 165 C ARG A 39 5.013 6.006 -2.741 1.00 0.20 C ATOM 166 O ARG A 39 5.385 6.692 -3.694 1.00 0.31 O ATOM 167 CB ARG A 39 4.517 7.406 -0.746 1.00 0.21 C ATOM 168 CG ARG A 39 4.915 7.877 0.643 1.00 0.23 C ATOM 169 CD ARG A 39 4.035 9.021 1.118 1.00 0.36 C ATOM 170 NE ARG A 39 4.374 9.449 2.475 1.00 0.88 N ATOM 171 CZ ARG A 39 4.317 10.711 2.898 1.00 1.39 C ATOM 172 NH1 ARG A 39 3.919 11.677 2.079 1.00 1.52 N ATOM 173 NH2 ARG A 39 4.644 11.001 4.150 1.00 1.99 N ATOM 0 H ARG A 39 6.976 7.654 -1.910 1.00 0.22 H new ATOM 0 HA ARG A 39 5.394 5.457 -0.700 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.494 8.264 -1.418 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.504 7.004 -0.707 1.00 0.21 H new ATOM 0 HG2 ARG A 39 4.843 7.046 1.344 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.957 8.197 0.635 1.00 0.23 H new ATOM 0 HD2 ARG A 39 4.138 9.865 0.436 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.990 8.712 1.086 1.00 0.36 H new ATOM 0 HE ARG A 39 4.673 8.736 3.140 1.00 0.88 H new ATOM 0 HH11 ARG A 39 3.654 11.455 1.119 1.00 1.52 H new ATOM 0 HH12 ARG A 39 3.878 12.641 2.410 1.00 1.52 H new ATOM 0 HH21 ARG A 39 4.938 10.259 4.785 1.00 1.99 H new ATOM 0 HH22 ARG A 39 4.602 11.966 4.478 1.00 1.99 H new ATOM 187 N PHE A 40 4.225 4.956 -2.878 1.00 0.15 N ATOM 188 CA PHE A 40 3.801 4.486 -4.190 1.00 0.16 C ATOM 189 C PHE A 40 2.427 3.831 -4.125 1.00 0.14 C ATOM 190 O PHE A 40 2.014 3.325 -3.079 1.00 0.13 O ATOM 191 CB PHE A 40 4.830 3.508 -4.779 1.00 0.17 C ATOM 192 CG PHE A 40 5.111 2.297 -3.929 1.00 0.15 C ATOM 193 CD1 PHE A 40 5.892 2.402 -2.788 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.581 1.059 -4.258 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.140 1.298 -1.998 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.824 -0.048 -3.470 1.00 0.18 C ATOM 197 CZ PHE A 40 5.650 0.052 -2.380 1.00 0.17 C ATOM 0 H PHE A 40 3.863 4.409 -2.097 1.00 0.15 H new ATOM 0 HA PHE A 40 3.732 5.355 -4.844 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.476 3.175 -5.755 1.00 0.17 H new ATOM 0 HB3 PHE A 40 5.765 4.043 -4.944 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.311 3.359 -2.514 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.970 0.959 -5.143 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.712 1.400 -1.087 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.363 -0.994 -3.712 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.919 -0.832 -1.820 1.00 0.17 H new ATOM 207 N GLU A 41 1.728 3.852 -5.249 1.00 0.15 N ATOM 208 CA GLU A 41 0.394 3.280 -5.342 1.00 0.15 C ATOM 209 C GLU A 41 0.421 2.038 -6.225 1.00 0.15 C ATOM 210 O GLU A 41 1.155 1.988 -7.212 1.00 0.22 O ATOM 211 CB GLU A 41 -0.580 4.310 -5.916 1.00 0.26 C ATOM 212 CG GLU A 41 -0.606 5.616 -5.139 1.00 1.02 C ATOM 213 CD GLU A 41 -1.507 6.655 -5.769 1.00 0.91 C ATOM 214 OE1 GLU A 41 -1.192 7.126 -6.882 1.00 1.38 O ATOM 215 OE2 GLU A 41 -2.540 7.001 -5.156 1.00 1.11 O ATOM 0 H GLU A 41 2.067 4.264 -6.118 1.00 0.15 H new ATOM 0 HA GLU A 41 0.060 2.998 -4.344 1.00 0.15 H new ATOM 0 HB2 GLU A 41 -0.309 4.517 -6.951 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -1.583 3.883 -5.928 1.00 0.26 H new ATOM 0 HG2 GLU A 41 -0.941 5.421 -4.120 1.00 1.02 H new ATOM 0 HG3 GLU A 41 0.407 6.013 -5.071 1.00 1.02 H new ATOM 222 N MET A 42 -0.369 1.039 -5.862 1.00 0.16 N ATOM 223 CA MET A 42 -0.434 -0.208 -6.619 1.00 0.25 C ATOM 224 C MET A 42 -1.884 -0.651 -6.774 1.00 0.22 C ATOM 225 O MET A 42 -2.718 -0.349 -5.925 1.00 0.19 O ATOM 226 CB MET A 42 0.392 -1.301 -5.931 1.00 0.36 C ATOM 227 CG MET A 42 1.893 -1.047 -5.977 1.00 0.45 C ATOM 228 SD MET A 42 2.868 -2.469 -5.446 1.00 0.41 S ATOM 229 CE MET A 42 2.213 -2.731 -3.801 1.00 0.62 C ATOM 0 H MET A 42 -0.978 1.065 -5.044 1.00 0.16 H new ATOM 0 HA MET A 42 -0.013 -0.037 -7.610 1.00 0.25 H new ATOM 0 HB2 MET A 42 0.077 -1.383 -4.891 1.00 0.36 H new ATOM 0 HB3 MET A 42 0.179 -2.259 -6.405 1.00 0.36 H new ATOM 0 HG2 MET A 42 2.179 -0.777 -6.994 1.00 0.45 H new ATOM 0 HG3 MET A 42 2.131 -0.194 -5.342 1.00 0.45 H new ATOM 0 HE1 MET A 42 3.025 -2.687 -3.075 1.00 0.62 H new ATOM 0 HE2 MET A 42 1.481 -1.957 -3.573 1.00 0.62 H new ATOM 0 HE3 MET A 42 1.734 -3.709 -3.752 1.00 0.62 H new ATOM 239 N PRO A 43 -2.210 -1.355 -7.870 1.00 0.29 N ATOM 240 CA PRO A 43 -3.588 -1.761 -8.157 1.00 0.30 C ATOM 241 C PRO A 43 -4.089 -2.869 -7.232 1.00 0.25 C ATOM 242 O PRO A 43 -3.501 -3.948 -7.154 1.00 0.30 O ATOM 243 CB PRO A 43 -3.517 -2.259 -9.603 1.00 0.43 C ATOM 244 CG PRO A 43 -2.104 -2.695 -9.790 1.00 0.54 C ATOM 245 CD PRO A 43 -1.271 -1.795 -8.920 1.00 0.41 C ATOM 0 HA PRO A 43 -4.288 -0.940 -8.005 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -4.210 -3.083 -9.771 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -3.783 -1.470 -10.306 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -1.977 -3.739 -9.504 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -1.806 -2.612 -10.835 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -0.418 -2.325 -8.497 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -0.875 -0.950 -9.482 1.00 0.41 H new ATOM 253 N PHE A 44 -5.181 -2.588 -6.543 1.00 0.23 N ATOM 254 CA PHE A 44 -5.824 -3.543 -5.654 1.00 0.21 C ATOM 255 C PHE A 44 -7.332 -3.405 -5.763 1.00 0.23 C ATOM 256 O PHE A 44 -7.837 -2.637 -6.582 1.00 0.24 O ATOM 257 CB PHE A 44 -5.394 -3.331 -4.197 1.00 0.22 C ATOM 258 CG PHE A 44 -4.079 -3.966 -3.840 1.00 0.27 C ATOM 259 CD1 PHE A 44 -4.027 -5.282 -3.410 1.00 0.33 C ATOM 260 CD2 PHE A 44 -2.899 -3.250 -3.927 1.00 0.29 C ATOM 261 CE1 PHE A 44 -2.823 -5.870 -3.075 1.00 0.39 C ATOM 262 CE2 PHE A 44 -1.692 -3.831 -3.593 1.00 0.36 C ATOM 263 CZ PHE A 44 -1.654 -5.143 -3.167 1.00 0.40 C ATOM 0 H PHE A 44 -5.651 -1.684 -6.584 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.518 -4.545 -5.956 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.332 -2.261 -4.001 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.167 -3.731 -3.541 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -4.939 -5.855 -3.336 1.00 0.33 H new ATOM 0 HD2 PHE A 44 -2.922 -2.223 -4.261 1.00 0.29 H new ATOM 0 HE1 PHE A 44 -2.797 -6.897 -2.742 1.00 0.39 H new ATOM 0 HE2 PHE A 44 -0.779 -3.259 -3.665 1.00 0.36 H new ATOM 0 HZ PHE A 44 -0.711 -5.600 -2.906 1.00 0.40 H new ATOM 273 N SER A 45 -8.048 -4.175 -4.962 1.00 0.27 N ATOM 274 CA SER A 45 -9.494 -4.098 -4.936 1.00 0.33 C ATOM 275 C SER A 45 -9.961 -3.356 -3.695 1.00 0.33 C ATOM 276 O SER A 45 -9.376 -3.481 -2.618 1.00 0.32 O ATOM 277 CB SER A 45 -10.095 -5.498 -4.939 1.00 0.38 C ATOM 278 OG SER A 45 -11.510 -5.451 -5.049 1.00 1.37 O ATOM 0 H SER A 45 -7.649 -4.861 -4.321 1.00 0.27 H new ATOM 0 HA SER A 45 -9.824 -3.559 -5.824 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.682 -6.072 -5.769 1.00 0.38 H new ATOM 0 HB3 SER A 45 -9.816 -6.018 -4.022 1.00 0.38 H new ATOM 0 HG SER A 45 -11.868 -6.363 -5.050 1.00 1.37 H new ATOM 284 N VAL A 46 -11.035 -2.601 -3.854 1.00 0.40 N ATOM 285 CA VAL A 46 -11.637 -1.866 -2.756 1.00 0.47 C ATOM 286 C VAL A 46 -12.436 -2.822 -1.876 1.00 0.47 C ATOM 287 O VAL A 46 -12.911 -2.465 -0.801 1.00 0.59 O ATOM 288 CB VAL A 46 -12.545 -0.739 -3.298 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.880 -1.287 -3.786 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.743 0.363 -2.267 1.00 0.91 C ATOM 0 H VAL A 46 -11.513 -2.481 -4.747 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.849 -1.410 -2.157 1.00 0.47 H new ATOM 0 HB VAL A 46 -12.038 -0.297 -4.155 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -14.494 -0.468 -4.161 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.707 -2.007 -4.586 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.395 -1.779 -2.961 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -13.387 1.139 -2.682 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -13.208 -0.054 -1.373 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.777 0.795 -2.006 1.00 0.91 H new ATOM 300 N GLU A 47 -12.561 -4.050 -2.352 1.00 0.39 N ATOM 301 CA GLU A 47 -13.269 -5.095 -1.638 1.00 0.47 C ATOM 302 C GLU A 47 -12.282 -6.132 -1.117 1.00 0.42 C ATOM 303 O GLU A 47 -12.640 -7.285 -0.880 1.00 0.54 O ATOM 304 CB GLU A 47 -14.287 -5.761 -2.562 1.00 0.60 C ATOM 305 CG GLU A 47 -15.316 -4.799 -3.125 1.00 0.70 C ATOM 306 CD GLU A 47 -16.260 -5.475 -4.090 1.00 0.90 C ATOM 307 OE1 GLU A 47 -17.065 -6.321 -3.651 1.00 1.25 O ATOM 308 OE2 GLU A 47 -16.204 -5.158 -5.296 1.00 0.81 O ATOM 0 H GLU A 47 -12.173 -4.349 -3.247 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.795 -4.652 -0.792 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -13.759 -6.239 -3.387 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -14.801 -6.550 -2.014 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.888 -4.361 -2.307 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -14.806 -3.980 -3.632 1.00 0.70 H new ATOM 315 N ALA A 48 -11.029 -5.720 -0.969 1.00 0.32 N ATOM 316 CA ALA A 48 -9.975 -6.627 -0.556 1.00 0.32 C ATOM 317 C ALA A 48 -9.359 -6.159 0.748 1.00 0.29 C ATOM 318 O ALA A 48 -9.279 -4.958 1.014 1.00 0.35 O ATOM 319 CB ALA A 48 -8.907 -6.727 -1.635 1.00 0.34 C ATOM 0 H ALA A 48 -10.721 -4.761 -1.130 1.00 0.32 H new ATOM 0 HA ALA A 48 -10.409 -7.615 -0.404 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.124 -7.411 -1.309 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.354 -7.100 -2.556 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.477 -5.742 -1.813 1.00 0.34 H new ATOM 325 N GLU A 49 -8.952 -7.112 1.567 1.00 0.29 N ATOM 326 CA GLU A 49 -8.249 -6.812 2.798 1.00 0.31 C ATOM 327 C GLU A 49 -6.819 -6.410 2.465 1.00 0.29 C ATOM 328 O GLU A 49 -5.917 -7.252 2.455 1.00 0.53 O ATOM 329 CB GLU A 49 -8.257 -8.035 3.720 1.00 0.45 C ATOM 330 CG GLU A 49 -7.784 -7.743 5.134 1.00 1.34 C ATOM 331 CD GLU A 49 -8.726 -6.820 5.875 1.00 1.86 C ATOM 332 OE1 GLU A 49 -9.675 -7.321 6.512 1.00 2.15 O ATOM 333 OE2 GLU A 49 -8.531 -5.589 5.815 1.00 2.59 O ATOM 0 H GLU A 49 -9.099 -8.107 1.398 1.00 0.29 H new ATOM 0 HA GLU A 49 -8.746 -5.991 3.314 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -9.268 -8.440 3.762 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -7.622 -8.808 3.287 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -7.689 -8.679 5.684 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -6.792 -7.293 5.097 1.00 1.34 H new ATOM 340 N ILE A 50 -6.632 -5.132 2.155 1.00 0.17 N ATOM 341 CA ILE A 50 -5.332 -4.615 1.747 1.00 0.17 C ATOM 342 C ILE A 50 -4.295 -4.861 2.837 1.00 0.15 C ATOM 343 O ILE A 50 -4.439 -4.371 3.959 1.00 0.15 O ATOM 344 CB ILE A 50 -5.404 -3.102 1.424 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.527 -2.826 0.417 1.00 0.32 C ATOM 346 CG2 ILE A 50 -4.074 -2.598 0.877 1.00 0.29 C ATOM 347 CD1 ILE A 50 -6.422 -3.637 -0.857 1.00 0.36 C ATOM 0 H ILE A 50 -7.372 -4.430 2.179 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.035 -5.145 0.842 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.618 -2.567 2.349 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.486 -3.035 0.891 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.521 -1.766 0.163 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.151 -1.533 0.658 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.291 -2.761 1.618 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -3.828 -3.139 -0.036 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.252 -3.385 -1.518 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -5.479 -3.411 -1.356 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.459 -4.699 -0.616 1.00 0.36 H new ATOM 359 N PRO A 51 -3.257 -5.659 2.521 1.00 0.17 N ATOM 360 CA PRO A 51 -2.197 -6.008 3.473 1.00 0.19 C ATOM 361 C PRO A 51 -1.557 -4.777 4.102 1.00 0.16 C ATOM 362 O PRO A 51 -1.170 -3.847 3.393 1.00 0.16 O ATOM 363 CB PRO A 51 -1.173 -6.754 2.614 1.00 0.27 C ATOM 364 CG PRO A 51 -1.964 -7.298 1.480 1.00 0.37 C ATOM 365 CD PRO A 51 -3.038 -6.287 1.204 1.00 0.23 C ATOM 0 HA PRO A 51 -2.581 -6.593 4.308 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.386 -6.086 2.264 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -0.687 -7.551 3.178 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.335 -7.449 0.602 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -2.395 -8.266 1.734 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -2.722 -5.558 0.458 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -3.946 -6.757 0.826 1.00 0.23 H new ATOM 373 N PRO A 52 -1.440 -4.761 5.444 1.00 0.17 N ATOM 374 CA PRO A 52 -0.854 -3.633 6.188 1.00 0.16 C ATOM 375 C PRO A 52 0.605 -3.367 5.815 1.00 0.15 C ATOM 376 O PRO A 52 1.170 -2.333 6.178 1.00 0.16 O ATOM 377 CB PRO A 52 -0.950 -4.072 7.654 1.00 0.22 C ATOM 378 CG PRO A 52 -1.987 -5.140 7.676 1.00 0.24 C ATOM 379 CD PRO A 52 -1.892 -5.834 6.348 1.00 0.23 C ATOM 0 HA PRO A 52 -1.377 -2.702 5.969 1.00 0.16 H new ATOM 0 HB2 PRO A 52 0.008 -4.446 8.016 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.231 -3.238 8.297 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.812 -5.838 8.495 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -2.980 -4.717 7.825 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.185 -6.663 6.376 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -2.853 -6.245 6.038 1.00 0.23 H new ATOM 387 N GLU A 53 1.206 -4.298 5.092 1.00 0.16 N ATOM 388 CA GLU A 53 2.590 -4.170 4.663 1.00 0.14 C ATOM 389 C GLU A 53 2.839 -4.997 3.404 1.00 0.14 C ATOM 390 O GLU A 53 2.370 -6.131 3.289 1.00 0.19 O ATOM 391 CB GLU A 53 3.533 -4.590 5.794 1.00 0.19 C ATOM 392 CG GLU A 53 3.095 -5.855 6.516 1.00 0.43 C ATOM 393 CD GLU A 53 3.956 -6.169 7.719 1.00 0.86 C ATOM 394 OE1 GLU A 53 3.932 -5.390 8.695 1.00 1.09 O ATOM 395 OE2 GLU A 53 4.650 -7.208 7.706 1.00 1.74 O ATOM 0 H GLU A 53 0.752 -5.159 4.787 1.00 0.16 H new ATOM 0 HA GLU A 53 2.789 -3.126 4.422 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.532 -4.743 5.385 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.605 -3.777 6.516 1.00 0.19 H new ATOM 0 HG2 GLU A 53 2.058 -5.746 6.835 1.00 0.43 H new ATOM 0 HG3 GLU A 53 3.128 -6.695 5.822 1.00 0.43 H new ATOM 402 N TRP A 54 3.570 -4.419 2.464 1.00 0.13 N ATOM 403 CA TRP A 54 3.862 -5.074 1.199 1.00 0.13 C ATOM 404 C TRP A 54 5.330 -4.842 0.848 1.00 0.13 C ATOM 405 O TRP A 54 5.946 -3.913 1.360 1.00 0.15 O ATOM 406 CB TRP A 54 2.953 -4.518 0.095 1.00 0.19 C ATOM 407 CG TRP A 54 2.934 -5.336 -1.166 1.00 0.36 C ATOM 408 CD1 TRP A 54 3.797 -5.245 -2.219 1.00 1.09 C ATOM 409 CD2 TRP A 54 1.992 -6.360 -1.509 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.455 -6.152 -3.190 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.351 -6.847 -2.781 1.00 0.33 C ATOM 412 CE3 TRP A 54 0.882 -6.915 -0.867 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.643 -7.860 -3.419 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.179 -7.921 -1.504 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.563 -8.383 -2.768 1.00 0.92 C ATOM 0 H TRP A 54 3.976 -3.488 2.555 1.00 0.13 H new ATOM 0 HA TRP A 54 3.676 -6.144 1.287 1.00 0.13 H new ATOM 0 HB2 TRP A 54 1.936 -4.445 0.481 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.275 -3.506 -0.148 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.629 -4.559 -2.279 1.00 1.09 H new ATOM 0 HE1 TRP A 54 3.945 -6.286 -4.074 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.579 -6.565 0.109 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 1.937 -8.220 -4.394 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.681 -8.358 -1.018 1.00 1.40 H new ATOM 0 HH2 TRP A 54 -0.007 -9.170 -3.239 1.00 0.92 H new ATOM 426 N GLU A 55 5.896 -5.684 -0.005 1.00 0.16 N ATOM 427 CA GLU A 55 7.287 -5.524 -0.415 1.00 0.20 C ATOM 428 C GLU A 55 7.455 -4.265 -1.274 1.00 0.21 C ATOM 429 O GLU A 55 6.602 -3.946 -2.103 1.00 0.22 O ATOM 430 CB GLU A 55 7.760 -6.763 -1.182 1.00 0.27 C ATOM 431 CG GLU A 55 9.229 -6.721 -1.570 1.00 0.35 C ATOM 432 CD GLU A 55 9.659 -7.933 -2.369 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.489 -7.933 -3.606 1.00 0.67 O ATOM 434 OE2 GLU A 55 10.162 -8.900 -1.763 1.00 0.65 O ATOM 0 H GLU A 55 5.418 -6.481 -0.425 1.00 0.16 H new ATOM 0 HA GLU A 55 7.900 -5.412 0.479 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.580 -7.648 -0.571 1.00 0.27 H new ATOM 0 HB3 GLU A 55 7.158 -6.872 -2.084 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.421 -5.820 -2.153 1.00 0.35 H new ATOM 0 HG3 GLU A 55 9.837 -6.652 -0.668 1.00 0.35 H new ATOM 441 N CYS A 56 8.557 -3.559 -1.070 1.00 0.22 N ATOM 442 CA CYS A 56 8.830 -2.321 -1.786 1.00 0.23 C ATOM 443 C CYS A 56 9.437 -2.608 -3.152 1.00 0.23 C ATOM 444 O CYS A 56 10.578 -3.070 -3.254 1.00 0.26 O ATOM 445 CB CYS A 56 9.774 -1.431 -0.968 1.00 0.25 C ATOM 446 SG CYS A 56 10.550 -0.093 -1.908 1.00 0.31 S ATOM 0 H CYS A 56 9.284 -3.826 -0.407 1.00 0.22 H new ATOM 0 HA CYS A 56 7.885 -1.797 -1.932 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.216 -0.998 -0.138 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.556 -2.055 -0.535 1.00 0.25 H new ATOM 0 HG CYS A 56 11.324 0.597 -1.123 1.00 0.31 H new ATOM 451 N LYS A 57 8.655 -2.364 -4.193 1.00 0.25 N ATOM 452 CA LYS A 57 9.130 -2.495 -5.565 1.00 0.28 C ATOM 453 C LYS A 57 10.013 -1.315 -5.964 1.00 0.24 C ATOM 454 O LYS A 57 10.709 -1.369 -6.978 1.00 0.30 O ATOM 455 CB LYS A 57 7.952 -2.596 -6.540 1.00 0.38 C ATOM 456 CG LYS A 57 7.400 -4.003 -6.745 1.00 0.49 C ATOM 457 CD LYS A 57 6.717 -4.560 -5.504 1.00 0.77 C ATOM 458 CE LYS A 57 7.654 -5.430 -4.680 1.00 0.60 C ATOM 459 NZ LYS A 57 8.126 -6.619 -5.439 1.00 0.82 N ATOM 0 H LYS A 57 7.681 -2.072 -4.114 1.00 0.25 H new ATOM 0 HA LYS A 57 9.722 -3.409 -5.615 1.00 0.28 H new ATOM 0 HB2 LYS A 57 7.147 -1.956 -6.180 1.00 0.38 H new ATOM 0 HB3 LYS A 57 8.266 -2.201 -7.506 1.00 0.38 H new ATOM 0 HG2 LYS A 57 6.688 -3.992 -7.571 1.00 0.49 H new ATOM 0 HG3 LYS A 57 8.214 -4.668 -7.035 1.00 0.49 H new ATOM 0 HD2 LYS A 57 6.353 -3.736 -4.890 1.00 0.77 H new ATOM 0 HD3 LYS A 57 5.846 -5.145 -5.801 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.513 -4.838 -4.363 1.00 0.60 H new ATOM 0 HE3 LYS A 57 7.142 -5.758 -3.775 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 8.324 -7.397 -4.778 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 7.391 -6.915 -6.112 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 8.994 -6.377 -5.958 1.00 0.82 H new ATOM 473 N VAL A 58 9.985 -0.252 -5.170 1.00 0.25 N ATOM 474 CA VAL A 58 10.647 0.989 -5.545 1.00 0.23 C ATOM 475 C VAL A 58 12.153 0.922 -5.325 1.00 0.22 C ATOM 476 O VAL A 58 12.929 1.050 -6.271 1.00 0.25 O ATOM 477 CB VAL A 58 10.084 2.190 -4.760 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.792 3.477 -5.162 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.586 2.317 -4.978 1.00 0.33 C ATOM 0 H VAL A 58 9.513 -0.225 -4.266 1.00 0.25 H new ATOM 0 HA VAL A 58 10.450 1.126 -6.608 1.00 0.23 H new ATOM 0 HB VAL A 58 10.264 2.017 -3.699 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.379 4.312 -4.596 1.00 0.31 H new ATOM 0 HG12 VAL A 58 11.858 3.387 -4.951 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.647 3.654 -6.228 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.208 3.171 -4.416 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.384 2.463 -6.039 1.00 0.33 H new ATOM 0 HG23 VAL A 58 8.090 1.409 -4.636 1.00 0.33 H new ATOM 489 N CYS A 59 12.570 0.707 -4.090 1.00 0.24 N ATOM 490 CA CYS A 59 13.981 0.787 -3.765 1.00 0.30 C ATOM 491 C CYS A 59 14.563 -0.583 -3.426 1.00 0.30 C ATOM 492 O CYS A 59 15.648 -0.937 -3.893 1.00 0.38 O ATOM 493 CB CYS A 59 14.191 1.771 -2.610 1.00 0.39 C ATOM 494 SG CYS A 59 15.923 2.061 -2.178 1.00 0.50 S ATOM 0 H CYS A 59 11.960 0.479 -3.305 1.00 0.24 H new ATOM 0 HA CYS A 59 14.513 1.150 -4.645 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.731 2.724 -2.873 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.668 1.396 -1.730 1.00 0.39 H new ATOM 0 HG CYS A 59 16.025 3.178 -1.521 1.00 0.50 H new ATOM 499 N GLY A 60 13.845 -1.357 -2.624 1.00 0.28 N ATOM 500 CA GLY A 60 14.309 -2.690 -2.288 1.00 0.36 C ATOM 501 C GLY A 60 14.199 -2.978 -0.808 1.00 0.39 C ATOM 502 O GLY A 60 15.183 -3.333 -0.164 1.00 0.59 O ATOM 0 H GLY A 60 12.956 -1.089 -2.202 1.00 0.28 H new ATOM 0 HA2 GLY A 60 13.728 -3.426 -2.844 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.347 -2.801 -2.602 1.00 0.36 H new ATOM 506 N ALA A 61 13.006 -2.828 -0.269 1.00 0.30 N ATOM 507 CA ALA A 61 12.780 -3.021 1.155 1.00 0.31 C ATOM 508 C ALA A 61 11.347 -3.466 1.398 1.00 0.28 C ATOM 509 O ALA A 61 10.680 -3.935 0.478 1.00 0.32 O ATOM 510 CB ALA A 61 13.070 -1.726 1.906 1.00 0.33 C ATOM 0 H ALA A 61 12.172 -2.572 -0.797 1.00 0.30 H new ATOM 0 HA ALA A 61 13.452 -3.797 1.522 1.00 0.31 H new ATOM 0 HB1 ALA A 61 12.899 -1.877 2.972 1.00 0.33 H new ATOM 0 HB2 ALA A 61 14.108 -1.435 1.743 1.00 0.33 H new ATOM 0 HB3 ALA A 61 12.411 -0.938 1.541 1.00 0.33 H new ATOM 516 N GLN A 62 10.886 -3.349 2.630 1.00 0.27 N ATOM 517 CA GLN A 62 9.483 -3.560 2.930 1.00 0.27 C ATOM 518 C GLN A 62 8.775 -2.213 3.016 1.00 0.27 C ATOM 519 O GLN A 62 9.345 -1.235 3.508 1.00 0.52 O ATOM 520 CB GLN A 62 9.311 -4.334 4.238 1.00 0.30 C ATOM 521 CG GLN A 62 7.864 -4.686 4.538 1.00 0.37 C ATOM 522 CD GLN A 62 7.694 -5.406 5.858 1.00 0.42 C ATOM 523 OE1 GLN A 62 8.441 -5.176 6.809 1.00 0.82 O ATOM 524 NE2 GLN A 62 6.715 -6.291 5.920 1.00 1.34 N ATOM 0 H GLN A 62 11.462 -3.109 3.437 1.00 0.27 H new ATOM 0 HA GLN A 62 9.040 -4.154 2.130 1.00 0.27 H new ATOM 0 HB2 GLN A 62 9.899 -5.251 4.191 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.712 -3.740 5.060 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.268 -3.773 4.548 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.474 -5.312 3.736 1.00 0.37 H new ATOM 0 HE21 GLN A 62 6.119 -6.450 5.108 1.00 1.34 H new ATOM 0 HE22 GLN A 62 6.555 -6.815 6.780 1.00 1.34 H new ATOM 533 N ALA A 63 7.548 -2.161 2.532 1.00 0.15 N ATOM 534 CA ALA A 63 6.768 -0.940 2.556 1.00 0.14 C ATOM 535 C ALA A 63 5.526 -1.117 3.412 1.00 0.14 C ATOM 536 O ALA A 63 4.871 -2.158 3.369 1.00 0.22 O ATOM 537 CB ALA A 63 6.384 -0.526 1.144 1.00 0.18 C ATOM 0 H ALA A 63 7.068 -2.958 2.114 1.00 0.15 H new ATOM 0 HA ALA A 63 7.379 -0.151 2.994 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.799 0.393 1.181 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.286 -0.358 0.556 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.791 -1.316 0.682 1.00 0.18 H new ATOM 543 N LEU A 64 5.208 -0.103 4.189 1.00 0.12 N ATOM 544 CA LEU A 64 4.042 -0.140 5.046 1.00 0.13 C ATOM 545 C LEU A 64 2.850 0.472 4.335 1.00 0.12 C ATOM 546 O LEU A 64 2.960 1.521 3.702 1.00 0.13 O ATOM 547 CB LEU A 64 4.316 0.599 6.358 1.00 0.17 C ATOM 548 CG LEU A 64 5.372 -0.046 7.254 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.608 0.798 8.494 1.00 0.27 C ATOM 550 CD2 LEU A 64 4.951 -1.455 7.643 1.00 0.25 C ATOM 0 H LEU A 64 5.745 0.763 4.245 1.00 0.12 H new ATOM 0 HA LEU A 64 3.815 -1.181 5.278 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.631 1.616 6.126 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.383 0.674 6.917 1.00 0.17 H new ATOM 0 HG LEU A 64 6.306 -0.105 6.695 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.363 0.322 9.120 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.953 1.789 8.199 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.678 0.889 9.054 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.715 -1.900 8.281 1.00 0.25 H new ATOM 0 HD22 LEU A 64 4.005 -1.416 8.183 1.00 0.25 H new ATOM 0 HD23 LEU A 64 4.832 -2.060 6.744 1.00 0.25 H new ATOM 562 N LEU A 65 1.725 -0.210 4.423 1.00 0.12 N ATOM 563 CA LEU A 65 0.483 0.282 3.863 1.00 0.13 C ATOM 564 C LEU A 65 0.030 1.494 4.670 1.00 0.15 C ATOM 565 O LEU A 65 -0.207 1.395 5.876 1.00 0.23 O ATOM 566 CB LEU A 65 -0.554 -0.852 3.883 1.00 0.18 C ATOM 567 CG LEU A 65 -1.924 -0.571 3.250 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.784 0.288 4.158 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.769 0.086 1.891 1.00 0.26 C ATOM 0 H LEU A 65 1.647 -1.117 4.883 1.00 0.12 H new ATOM 0 HA LEU A 65 0.611 0.597 2.827 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.120 -1.714 3.376 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.716 -1.141 4.921 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.426 -1.529 3.115 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.748 0.469 3.682 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -2.939 -0.227 5.106 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.284 1.239 4.339 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.754 0.275 1.464 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.235 1.030 2.002 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -1.207 -0.574 1.230 1.00 0.26 H new ATOM 581 N VAL A 66 -0.066 2.636 4.011 1.00 0.20 N ATOM 582 CA VAL A 66 -0.388 3.877 4.692 1.00 0.31 C ATOM 583 C VAL A 66 -1.811 4.335 4.387 1.00 0.42 C ATOM 584 O VAL A 66 -2.169 4.586 3.234 1.00 0.53 O ATOM 585 CB VAL A 66 0.621 5.000 4.350 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.965 4.723 5.007 1.00 0.91 C ATOM 587 CG2 VAL A 66 0.800 5.149 2.846 1.00 0.72 C ATOM 0 H VAL A 66 0.075 2.729 3.005 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.317 3.672 5.760 1.00 0.31 H new ATOM 0 HB VAL A 66 0.218 5.935 4.738 1.00 0.39 H new ATOM 0 HG11 VAL A 66 2.664 5.521 4.757 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.839 4.677 6.089 1.00 0.91 H new ATOM 0 HG13 VAL A 66 2.357 3.772 4.647 1.00 0.91 H new ATOM 0 HG21 VAL A 66 1.515 5.946 2.642 1.00 0.72 H new ATOM 0 HG22 VAL A 66 1.172 4.213 2.429 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -0.158 5.395 2.388 1.00 0.72 H new