USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 258 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 5 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.27) USER MOD Single : A 9 GLN : amide:sc= 0.167 X(o=0.17,f=-0.22) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 83:sc= 1 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 17:sc= 1.33 USER MOD Single : A 30 MET CE :methyl -179:sc= -0.128 (180deg=-0.13) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.823 K(o=0.82,f=-0.0019) USER MOD Single : A 39 TYR OH : rot -166:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -6.055 2.866 8.122 1.00 0.86 N ATOM 16 CA ALA A 2 -5.274 1.642 8.136 1.00 0.68 C ATOM 17 C ALA A 2 -4.548 1.523 6.807 1.00 0.59 C ATOM 18 O ALA A 2 -3.326 1.565 6.744 1.00 0.65 O ATOM 19 CB ALA A 2 -6.194 0.429 8.289 1.00 1.17 C ATOM 0 HA ALA A 2 -4.572 1.672 8.969 1.00 0.68 H new ATOM 0 HB1 ALA A 2 -5.596 -0.482 8.298 1.00 1.17 H new ATOM 0 HB2 ALA A 2 -6.748 0.509 9.224 1.00 1.17 H new ATOM 0 HB3 ALA A 2 -6.894 0.395 7.454 1.00 1.17 H new ATOM 25 N CYS A 3 -5.327 1.341 5.748 1.00 0.63 N ATOM 26 CA CYS A 3 -4.844 1.034 4.417 1.00 0.75 C ATOM 27 C CYS A 3 -3.764 2.016 4.005 1.00 0.74 C ATOM 28 O CYS A 3 -2.603 1.650 3.900 1.00 0.79 O ATOM 29 CB CYS A 3 -6.028 1.078 3.466 1.00 0.92 C ATOM 30 SG CYS A 3 -5.677 0.733 1.745 1.00 1.08 S ATOM 0 H CYS A 3 -6.344 1.406 5.799 1.00 0.63 H new ATOM 0 HA CYS A 3 -4.396 0.041 4.393 1.00 0.75 H new ATOM 0 HB2 CYS A 3 -6.773 0.362 3.813 1.00 0.92 H new ATOM 0 HB3 CYS A 3 -6.482 2.067 3.531 1.00 0.92 H new ATOM 35 N GLU A 4 -4.105 3.291 3.862 1.00 0.74 N ATOM 36 CA GLU A 4 -3.098 4.275 3.478 1.00 0.83 C ATOM 37 C GLU A 4 -1.976 4.381 4.527 1.00 0.68 C ATOM 38 O GLU A 4 -0.812 4.543 4.169 1.00 0.66 O ATOM 39 CB GLU A 4 -3.758 5.614 3.138 1.00 1.09 C ATOM 40 CG GLU A 4 -2.840 6.513 2.299 1.00 2.12 C ATOM 41 CD GLU A 4 -3.644 7.537 1.537 1.00 2.60 C ATOM 42 OE1 GLU A 4 -4.222 8.422 2.201 1.00 2.71 O ATOM 43 OE2 GLU A 4 -3.820 7.361 0.314 1.00 3.82 O ATOM 0 H GLU A 4 -5.045 3.662 4.001 1.00 0.74 H new ATOM 0 HA GLU A 4 -2.604 3.936 2.568 1.00 0.83 H new ATOM 0 HB2 GLU A 4 -4.684 5.433 2.593 1.00 1.09 H new ATOM 0 HB3 GLU A 4 -4.026 6.130 4.060 1.00 1.09 H new ATOM 0 HG2 GLU A 4 -2.124 7.016 2.949 1.00 2.12 H new ATOM 0 HG3 GLU A 4 -2.265 5.904 1.602 1.00 2.12 H new ATOM 50 N GLN A 5 -2.290 4.225 5.819 1.00 0.66 N ATOM 51 CA GLN A 5 -1.264 4.145 6.859 1.00 0.65 C ATOM 52 C GLN A 5 -0.254 3.021 6.593 1.00 0.57 C ATOM 53 O GLN A 5 0.897 3.101 7.027 1.00 0.69 O ATOM 54 CB GLN A 5 -1.877 4.031 8.264 1.00 0.70 C ATOM 55 CG GLN A 5 -2.415 5.374 8.765 1.00 2.12 C ATOM 56 CD GLN A 5 -1.286 6.364 9.017 1.00 2.87 C ATOM 57 OE1 GLN A 5 -1.030 7.253 8.209 1.00 4.31 O ATOM 58 NE2 GLN A 5 -0.572 6.190 10.120 1.00 3.03 N ATOM 0 H GLN A 5 -3.246 4.152 6.166 1.00 0.66 H new ATOM 0 HA GLN A 5 -0.712 5.084 6.822 1.00 0.65 H new ATOM 0 HB2 GLN A 5 -2.685 3.300 8.249 1.00 0.70 H new ATOM 0 HB3 GLN A 5 -1.124 3.660 8.959 1.00 0.70 H new ATOM 0 HG2 GLN A 5 -3.107 5.787 8.031 1.00 2.12 H new ATOM 0 HG3 GLN A 5 -2.980 5.221 9.685 1.00 2.12 H new ATOM 0 HE21 GLN A 5 -0.812 5.442 10.770 1.00 3.03 H new ATOM 0 HE22 GLN A 5 0.217 6.805 10.319 1.00 3.03 H new ATOM 67 N ALA A 6 -0.655 1.970 5.884 1.00 0.51 N ATOM 68 CA ALA A 6 0.266 0.968 5.387 1.00 0.46 C ATOM 69 C ALA A 6 1.310 1.632 4.484 1.00 0.28 C ATOM 70 O ALA A 6 2.515 1.523 4.706 1.00 0.31 O ATOM 71 CB ALA A 6 -0.516 -0.107 4.630 1.00 0.59 C ATOM 0 H ALA A 6 -1.630 1.794 5.641 1.00 0.51 H new ATOM 0 HA ALA A 6 0.788 0.494 6.218 1.00 0.46 H new ATOM 0 HB1 ALA A 6 0.174 -0.863 4.255 1.00 0.59 H new ATOM 0 HB2 ALA A 6 -1.236 -0.575 5.302 1.00 0.59 H new ATOM 0 HB3 ALA A 6 -1.045 0.349 3.793 1.00 0.59 H new ATOM 77 N ALA A 7 0.845 2.335 3.456 1.00 0.27 N ATOM 78 CA ALA A 7 1.705 2.909 2.436 1.00 0.28 C ATOM 79 C ALA A 7 2.557 4.054 2.948 1.00 0.30 C ATOM 80 O ALA A 7 3.716 4.179 2.559 1.00 0.39 O ATOM 81 CB ALA A 7 0.881 3.275 1.213 1.00 0.38 C ATOM 0 H ALA A 7 -0.147 2.522 3.310 1.00 0.27 H new ATOM 0 HA ALA A 7 2.428 2.150 2.139 1.00 0.28 H new ATOM 0 HB1 ALA A 7 1.531 3.705 0.451 1.00 0.38 H new ATOM 0 HB2 ALA A 7 0.401 2.380 0.817 1.00 0.38 H new ATOM 0 HB3 ALA A 7 0.119 4.003 1.492 1.00 0.38 H new ATOM 87 N ILE A 8 2.027 4.824 3.888 1.00 0.37 N ATOM 88 CA ILE A 8 2.795 5.788 4.662 1.00 0.52 C ATOM 89 C ILE A 8 4.078 5.148 5.215 1.00 0.54 C ATOM 90 O ILE A 8 5.097 5.821 5.367 1.00 0.83 O ATOM 91 CB ILE A 8 1.887 6.357 5.773 1.00 0.68 C ATOM 92 CG1 ILE A 8 1.493 7.817 5.514 1.00 0.84 C ATOM 93 CG2 ILE A 8 2.432 6.185 7.191 1.00 0.90 C ATOM 94 CD1 ILE A 8 0.411 7.880 4.442 1.00 0.97 C ATOM 0 H ILE A 8 1.038 4.796 4.137 1.00 0.37 H new ATOM 0 HA ILE A 8 3.121 6.612 4.027 1.00 0.52 H new ATOM 0 HB ILE A 8 0.988 5.742 5.722 1.00 0.68 H new ATOM 0 HG12 ILE A 8 1.132 8.274 6.435 1.00 0.84 H new ATOM 0 HG13 ILE A 8 2.366 8.387 5.196 1.00 0.84 H new ATOM 0 HG21 ILE A 8 1.729 6.614 7.905 1.00 0.90 H new ATOM 0 HG22 ILE A 8 2.564 5.124 7.404 1.00 0.90 H new ATOM 0 HG23 ILE A 8 3.392 6.694 7.276 1.00 0.90 H new ATOM 0 HD11 ILE A 8 0.136 8.919 4.263 1.00 0.97 H new ATOM 0 HD12 ILE A 8 0.788 7.440 3.519 1.00 0.97 H new ATOM 0 HD13 ILE A 8 -0.466 7.325 4.777 1.00 0.97 H new ATOM 106 N GLN A 9 4.018 3.866 5.584 1.00 0.40 N ATOM 107 CA GLN A 9 5.153 3.161 6.156 1.00 0.41 C ATOM 108 C GLN A 9 6.111 2.627 5.085 1.00 0.39 C ATOM 109 O GLN A 9 7.210 2.198 5.434 1.00 0.49 O ATOM 110 CB GLN A 9 4.649 2.079 7.118 1.00 0.45 C ATOM 111 CG GLN A 9 5.714 1.442 8.020 1.00 0.53 C ATOM 112 CD GLN A 9 6.574 2.418 8.816 1.00 1.72 C ATOM 113 OE1 GLN A 9 6.347 2.640 10.006 1.00 2.75 O ATOM 114 NE2 GLN A 9 7.588 2.993 8.185 1.00 2.89 N ATOM 0 H GLN A 9 3.179 3.293 5.492 1.00 0.40 H new ATOM 0 HA GLN A 9 5.753 3.866 6.731 1.00 0.41 H new ATOM 0 HB2 GLN A 9 3.876 2.514 7.751 1.00 0.45 H new ATOM 0 HB3 GLN A 9 4.176 1.290 6.533 1.00 0.45 H new ATOM 0 HG2 GLN A 9 5.217 0.770 8.720 1.00 0.53 H new ATOM 0 HG3 GLN A 9 6.370 0.830 7.401 1.00 0.53 H new ATOM 0 HE21 GLN A 9 7.755 2.792 7.199 1.00 2.89 H new ATOM 0 HE22 GLN A 9 8.202 3.636 8.686 1.00 2.89 H new ATOM 123 N CYS A 10 5.734 2.647 3.803 1.00 0.33 N ATOM 124 CA CYS A 10 6.598 2.257 2.687 1.00 0.34 C ATOM 125 C CYS A 10 6.882 0.753 2.770 1.00 0.42 C ATOM 126 O CYS A 10 8.034 0.317 2.775 1.00 0.57 O ATOM 127 CB CYS A 10 7.879 3.115 2.679 1.00 0.45 C ATOM 128 SG CYS A 10 8.660 3.497 1.090 1.00 0.67 S ATOM 0 H CYS A 10 4.803 2.940 3.507 1.00 0.33 H new ATOM 0 HA CYS A 10 6.099 2.443 1.736 1.00 0.34 H new ATOM 0 HB2 CYS A 10 7.647 4.061 3.169 1.00 0.45 H new ATOM 0 HB3 CYS A 10 8.620 2.609 3.298 1.00 0.45 H new ATOM 133 N VAL A 11 5.826 -0.052 2.917 1.00 0.40 N ATOM 134 CA VAL A 11 5.890 -1.506 3.032 1.00 0.48 C ATOM 135 C VAL A 11 4.820 -2.086 2.115 1.00 0.47 C ATOM 136 O VAL A 11 3.631 -1.987 2.422 1.00 0.40 O ATOM 137 CB VAL A 11 5.669 -2.010 4.466 1.00 0.45 C ATOM 138 CG1 VAL A 11 6.830 -2.865 4.976 1.00 0.60 C ATOM 139 CG2 VAL A 11 5.422 -0.869 5.434 1.00 0.48 C ATOM 0 H VAL A 11 4.872 0.306 2.960 1.00 0.40 H new ATOM 0 HA VAL A 11 6.891 -1.829 2.747 1.00 0.48 H new ATOM 0 HB VAL A 11 4.779 -2.637 4.420 1.00 0.45 H new ATOM 0 HG11 VAL A 11 6.620 -3.194 5.994 1.00 0.60 H new ATOM 0 HG12 VAL A 11 6.951 -3.735 4.331 1.00 0.60 H new ATOM 0 HG13 VAL A 11 7.747 -2.276 4.967 1.00 0.60 H new ATOM 0 HG21 VAL A 11 5.271 -1.269 6.437 1.00 0.48 H new ATOM 0 HG22 VAL A 11 6.283 -0.201 5.436 1.00 0.48 H new ATOM 0 HG23 VAL A 11 4.534 -0.316 5.126 1.00 0.48 H new ATOM 149 N GLU A 12 5.221 -2.688 1.003 1.00 0.60 N ATOM 150 CA GLU A 12 4.300 -3.259 0.023 1.00 0.66 C ATOM 151 C GLU A 12 3.363 -4.227 0.750 1.00 0.49 C ATOM 152 O GLU A 12 2.135 -4.172 0.648 1.00 0.59 O ATOM 153 CB GLU A 12 5.110 -3.956 -1.081 1.00 0.89 C ATOM 154 CG GLU A 12 4.504 -3.850 -2.486 1.00 0.78 C ATOM 155 CD GLU A 12 5.175 -4.846 -3.406 1.00 0.96 C ATOM 156 OE1 GLU A 12 6.368 -5.127 -3.175 1.00 2.24 O ATOM 157 OE2 GLU A 12 4.508 -5.363 -4.327 1.00 1.86 O ATOM 0 H GLU A 12 6.204 -2.796 0.751 1.00 0.60 H new ATOM 0 HA GLU A 12 3.694 -2.487 -0.451 1.00 0.66 H new ATOM 0 HB2 GLU A 12 6.113 -3.530 -1.100 1.00 0.89 H new ATOM 0 HB3 GLU A 12 5.216 -5.010 -0.824 1.00 0.89 H new ATOM 0 HG2 GLU A 12 3.432 -4.042 -2.446 1.00 0.78 H new ATOM 0 HG3 GLU A 12 4.632 -2.839 -2.873 1.00 0.78 H new ATOM 164 N SER A 13 3.982 -5.063 1.573 1.00 0.34 N ATOM 165 CA SER A 13 3.288 -6.080 2.335 1.00 0.38 C ATOM 166 C SER A 13 2.312 -5.481 3.336 1.00 0.54 C ATOM 167 O SER A 13 1.327 -6.132 3.692 1.00 1.13 O ATOM 168 CB SER A 13 4.297 -7.003 3.034 1.00 0.44 C ATOM 169 OG SER A 13 5.339 -7.383 2.148 1.00 1.49 O ATOM 0 H SER A 13 4.990 -5.050 1.728 1.00 0.34 H new ATOM 0 HA SER A 13 2.698 -6.671 1.635 1.00 0.38 H new ATOM 0 HB2 SER A 13 4.719 -6.495 3.901 1.00 0.44 H new ATOM 0 HB3 SER A 13 3.786 -7.892 3.403 1.00 0.44 H new ATOM 0 HG SER A 13 5.969 -7.969 2.617 1.00 1.49 H new ATOM 175 N ALA A 14 2.559 -4.250 3.789 1.00 0.28 N ATOM 176 CA ALA A 14 1.634 -3.630 4.702 1.00 0.31 C ATOM 177 C ALA A 14 0.303 -3.459 3.986 1.00 0.32 C ATOM 178 O ALA A 14 -0.691 -3.935 4.519 1.00 0.39 O ATOM 179 CB ALA A 14 2.156 -2.328 5.319 1.00 0.34 C ATOM 0 H ALA A 14 3.372 -3.687 3.540 1.00 0.28 H new ATOM 0 HA ALA A 14 1.501 -4.283 5.565 1.00 0.31 H new ATOM 0 HB1 ALA A 14 1.405 -1.919 5.995 1.00 0.34 H new ATOM 0 HB2 ALA A 14 3.072 -2.530 5.874 1.00 0.34 H new ATOM 0 HB3 ALA A 14 2.362 -1.607 4.528 1.00 0.34 H new ATOM 185 N CYS A 15 0.257 -2.824 2.806 1.00 0.31 N ATOM 186 CA CYS A 15 -1.001 -2.634 2.082 1.00 0.36 C ATOM 187 C CYS A 15 -1.571 -4.006 1.778 1.00 0.39 C ATOM 188 O CYS A 15 -2.765 -4.205 1.970 1.00 0.38 O ATOM 189 CB CYS A 15 -0.762 -2.001 0.700 1.00 0.43 C ATOM 190 SG CYS A 15 -0.179 -0.308 0.518 1.00 0.73 S ATOM 0 H CYS A 15 1.075 -2.436 2.337 1.00 0.31 H new ATOM 0 HA CYS A 15 -1.647 -2.004 2.693 1.00 0.36 H new ATOM 0 HB2 CYS A 15 -0.046 -2.638 0.181 1.00 0.43 H new ATOM 0 HB3 CYS A 15 -1.703 -2.070 0.155 1.00 0.43 H new ATOM 195 N GLU A 16 -0.737 -4.936 1.288 1.00 0.48 N ATOM 196 CA GLU A 16 -1.206 -6.262 0.912 1.00 0.58 C ATOM 197 C GLU A 16 -2.036 -6.848 2.056 1.00 0.60 C ATOM 198 O GLU A 16 -3.148 -7.317 1.843 1.00 0.70 O ATOM 199 CB GLU A 16 -0.044 -7.194 0.520 1.00 0.65 C ATOM 200 CG GLU A 16 -0.587 -8.384 -0.286 1.00 1.50 C ATOM 201 CD GLU A 16 0.409 -9.515 -0.448 1.00 1.91 C ATOM 202 OE1 GLU A 16 1.596 -9.234 -0.714 1.00 2.84 O ATOM 203 OE2 GLU A 16 -0.038 -10.682 -0.370 1.00 2.74 O ATOM 0 H GLU A 16 0.262 -4.787 1.146 1.00 0.48 H new ATOM 0 HA GLU A 16 -1.835 -6.171 0.027 1.00 0.58 H new ATOM 0 HB2 GLU A 16 0.691 -6.647 -0.071 1.00 0.65 H new ATOM 0 HB3 GLU A 16 0.467 -7.550 1.414 1.00 0.65 H new ATOM 0 HG2 GLU A 16 -1.481 -8.767 0.206 1.00 1.50 H new ATOM 0 HG3 GLU A 16 -0.891 -8.035 -1.273 1.00 1.50 H new ATOM 210 N SER A 17 -1.489 -6.818 3.269 1.00 0.60 N ATOM 211 CA SER A 17 -2.144 -7.336 4.460 1.00 0.67 C ATOM 212 C SER A 17 -3.327 -6.480 4.914 1.00 0.71 C ATOM 213 O SER A 17 -4.336 -7.005 5.382 1.00 1.33 O ATOM 214 CB SER A 17 -1.098 -7.433 5.571 1.00 0.82 C ATOM 215 OG SER A 17 0.012 -8.171 5.085 1.00 1.99 O ATOM 0 H SER A 17 -0.565 -6.427 3.451 1.00 0.60 H new ATOM 0 HA SER A 17 -2.559 -8.316 4.225 1.00 0.67 H new ATOM 0 HB2 SER A 17 -0.783 -6.437 5.882 1.00 0.82 H new ATOM 0 HB3 SER A 17 -1.522 -7.922 6.448 1.00 0.82 H new ATOM 0 HG SER A 17 0.599 -7.578 4.570 1.00 1.99 H new ATOM 221 N LEU A 18 -3.136 -5.167 4.894 1.00 0.44 N ATOM 222 CA LEU A 18 -3.909 -4.207 5.661 1.00 0.40 C ATOM 223 C LEU A 18 -5.123 -3.722 4.881 1.00 0.45 C ATOM 224 O LEU A 18 -6.218 -3.630 5.436 1.00 0.66 O ATOM 225 CB LEU A 18 -2.939 -3.085 6.048 1.00 0.64 C ATOM 226 CG LEU A 18 -3.437 -1.993 6.981 1.00 0.48 C ATOM 227 CD1 LEU A 18 -4.321 -2.580 8.089 1.00 0.73 C ATOM 228 CD2 LEU A 18 -2.246 -1.327 7.688 1.00 1.15 C ATOM 0 H LEU A 18 -2.413 -4.729 4.323 1.00 0.44 H new ATOM 0 HA LEU A 18 -4.330 -4.652 6.563 1.00 0.40 H new ATOM 0 HB2 LEU A 18 -2.066 -3.545 6.511 1.00 0.64 H new ATOM 0 HB3 LEU A 18 -2.599 -2.608 5.129 1.00 0.64 H new ATOM 0 HG LEU A 18 -3.998 -1.281 6.375 1.00 0.48 H new ATOM 0 HD11 LEU A 18 -4.665 -1.779 8.743 1.00 0.73 H new ATOM 0 HD12 LEU A 18 -5.182 -3.078 7.642 1.00 0.73 H new ATOM 0 HD13 LEU A 18 -3.746 -3.301 8.670 1.00 0.73 H new ATOM 0 HD21 LEU A 18 -2.610 -0.545 8.355 1.00 1.15 H new ATOM 0 HD22 LEU A 18 -1.702 -2.074 8.266 1.00 1.15 H new ATOM 0 HD23 LEU A 18 -1.580 -0.889 6.945 1.00 1.15 H new ATOM 240 N CYS A 19 -4.957 -3.450 3.593 1.00 0.38 N ATOM 241 CA CYS A 19 -6.078 -3.190 2.702 1.00 0.30 C ATOM 242 C CYS A 19 -6.560 -4.575 2.283 1.00 0.44 C ATOM 243 O CYS A 19 -5.783 -5.536 2.302 1.00 0.67 O ATOM 244 CB CYS A 19 -5.628 -2.421 1.449 1.00 0.23 C ATOM 245 SG CYS A 19 -4.534 -1.005 1.687 1.00 0.34 S ATOM 0 H CYS A 19 -4.045 -3.404 3.139 1.00 0.38 H new ATOM 0 HA CYS A 19 -6.844 -2.589 3.192 1.00 0.30 H new ATOM 0 HB2 CYS A 19 -5.127 -3.125 0.784 1.00 0.23 H new ATOM 0 HB3 CYS A 19 -6.521 -2.073 0.930 1.00 0.23 H new ATOM 250 N THR A 20 -7.824 -4.710 1.901 1.00 0.47 N ATOM 251 CA THR A 20 -8.289 -5.974 1.355 1.00 0.58 C ATOM 252 C THR A 20 -7.640 -6.152 -0.016 1.00 0.48 C ATOM 253 O THR A 20 -6.596 -6.782 -0.115 1.00 0.64 O ATOM 254 CB THR A 20 -9.822 -6.059 1.387 1.00 0.80 C ATOM 255 OG1 THR A 20 -10.214 -6.465 2.685 1.00 1.54 O ATOM 256 CG2 THR A 20 -10.396 -7.054 0.380 1.00 1.28 C ATOM 0 H THR A 20 -8.530 -3.976 1.958 1.00 0.47 H new ATOM 0 HA THR A 20 -7.981 -6.823 1.965 1.00 0.58 H new ATOM 0 HB THR A 20 -10.207 -5.074 1.123 1.00 0.80 H new ATOM 0 HG1 THR A 20 -11.191 -6.524 2.728 1.00 1.54 H new ATOM 0 HG21 THR A 20 -11.483 -7.063 0.457 1.00 1.28 H new ATOM 0 HG22 THR A 20 -10.106 -6.759 -0.629 1.00 1.28 H new ATOM 0 HG23 THR A 20 -10.009 -8.051 0.592 1.00 1.28 H new ATOM 264 N GLU A 21 -8.224 -5.575 -1.061 1.00 0.57 N ATOM 265 CA GLU A 21 -7.905 -5.767 -2.468 1.00 0.58 C ATOM 266 C GLU A 21 -9.100 -5.172 -3.198 1.00 0.78 C ATOM 267 O GLU A 21 -10.140 -4.887 -2.599 1.00 1.29 O ATOM 268 CB GLU A 21 -7.647 -7.255 -2.811 1.00 0.65 C ATOM 269 CG GLU A 21 -7.568 -7.675 -4.292 1.00 1.23 C ATOM 270 CD GLU A 21 -6.492 -6.985 -5.109 1.00 2.61 C ATOM 271 OE1 GLU A 21 -5.338 -7.455 -5.127 1.00 3.30 O ATOM 272 OE2 GLU A 21 -6.843 -6.006 -5.804 1.00 4.14 O ATOM 0 H GLU A 21 -8.989 -4.912 -0.935 1.00 0.57 H new ATOM 0 HA GLU A 21 -6.975 -5.281 -2.763 1.00 0.58 H new ATOM 0 HB2 GLU A 21 -6.710 -7.545 -2.336 1.00 0.65 H new ATOM 0 HB3 GLU A 21 -8.437 -7.843 -2.343 1.00 0.65 H new ATOM 0 HG2 GLU A 21 -7.401 -8.751 -4.338 1.00 1.23 H new ATOM 0 HG3 GLU A 21 -8.534 -7.482 -4.759 1.00 1.23 H new ATOM 279 N GLY A 22 -8.932 -4.943 -4.485 1.00 0.72 N ATOM 280 CA GLY A 22 -9.975 -4.439 -5.341 1.00 0.96 C ATOM 281 C GLY A 22 -10.237 -3.002 -4.950 1.00 1.20 C ATOM 282 O GLY A 22 -11.313 -2.682 -4.444 1.00 2.50 O ATOM 0 H GLY A 22 -8.049 -5.106 -4.969 1.00 0.72 H new ATOM 0 HA2 GLY A 22 -9.675 -4.502 -6.387 1.00 0.96 H new ATOM 0 HA3 GLY A 22 -10.881 -5.036 -5.233 1.00 0.96 H new ATOM 286 N GLU A 23 -9.215 -2.175 -5.169 1.00 0.61 N ATOM 287 CA GLU A 23 -9.237 -0.721 -5.166 1.00 0.58 C ATOM 288 C GLU A 23 -8.660 -0.194 -3.851 1.00 0.44 C ATOM 289 O GLU A 23 -7.800 0.685 -3.870 1.00 0.49 O ATOM 290 CB GLU A 23 -10.619 -0.174 -5.561 1.00 0.92 C ATOM 291 CG GLU A 23 -10.571 1.254 -6.117 1.00 2.25 C ATOM 292 CD GLU A 23 -10.709 2.274 -5.014 1.00 2.84 C ATOM 293 OE1 GLU A 23 -11.744 2.224 -4.321 1.00 3.49 O ATOM 294 OE2 GLU A 23 -9.796 3.107 -4.857 1.00 3.81 O ATOM 0 H GLU A 23 -8.282 -2.536 -5.368 1.00 0.61 H new ATOM 0 HA GLU A 23 -8.581 -0.333 -5.945 1.00 0.58 H new ATOM 0 HB2 GLU A 23 -11.062 -0.832 -6.308 1.00 0.92 H new ATOM 0 HB3 GLU A 23 -11.273 -0.195 -4.689 1.00 0.92 H new ATOM 0 HG2 GLU A 23 -9.630 1.410 -6.645 1.00 2.25 H new ATOM 0 HG3 GLU A 23 -11.371 1.391 -6.845 1.00 2.25 H new ATOM 301 N ASP A 24 -9.055 -0.817 -2.734 1.00 0.39 N ATOM 302 CA ASP A 24 -8.529 -0.504 -1.402 1.00 0.37 C ATOM 303 C ASP A 24 -7.024 -0.576 -1.451 1.00 0.32 C ATOM 304 O ASP A 24 -6.315 0.395 -1.207 1.00 0.39 O ATOM 305 CB ASP A 24 -9.000 -1.553 -0.377 1.00 0.46 C ATOM 306 CG ASP A 24 -8.842 -1.176 1.078 1.00 0.66 C ATOM 307 OD1 ASP A 24 -8.898 0.016 1.437 1.00 1.43 O ATOM 308 OD2 ASP A 24 -8.849 -2.135 1.878 1.00 2.05 O ATOM 0 H ASP A 24 -9.755 -1.559 -2.731 1.00 0.39 H new ATOM 0 HA ASP A 24 -8.880 0.486 -1.112 1.00 0.37 H new ATOM 0 HB2 ASP A 24 -10.052 -1.767 -0.564 1.00 0.46 H new ATOM 0 HB3 ASP A 24 -8.450 -2.477 -0.554 1.00 0.46 H new ATOM 313 N ARG A 25 -6.546 -1.767 -1.824 1.00 0.29 N ATOM 314 CA ARG A 25 -5.142 -1.937 -2.064 1.00 0.30 C ATOM 315 C ARG A 25 -4.727 -0.896 -3.083 1.00 0.33 C ATOM 316 O ARG A 25 -3.890 -0.093 -2.730 1.00 0.46 O ATOM 317 CB ARG A 25 -4.778 -3.320 -2.583 1.00 0.37 C ATOM 318 CG ARG A 25 -4.677 -4.361 -1.484 1.00 0.38 C ATOM 319 CD ARG A 25 -4.126 -5.645 -2.094 1.00 0.48 C ATOM 320 NE ARG A 25 -4.192 -6.741 -1.133 1.00 0.49 N ATOM 321 CZ ARG A 25 -3.871 -8.009 -1.414 1.00 0.69 C ATOM 322 NH1 ARG A 25 -3.299 -8.282 -2.589 1.00 0.94 N ATOM 323 NH2 ARG A 25 -4.131 -8.969 -0.529 1.00 0.92 N ATOM 0 H ARG A 25 -7.113 -2.604 -1.960 1.00 0.29 H new ATOM 0 HA ARG A 25 -4.620 -1.821 -1.114 1.00 0.30 H new ATOM 0 HB2 ARG A 25 -5.527 -3.638 -3.308 1.00 0.37 H new ATOM 0 HB3 ARG A 25 -3.826 -3.264 -3.111 1.00 0.37 H new ATOM 0 HG2 ARG A 25 -4.024 -4.009 -0.685 1.00 0.38 H new ATOM 0 HG3 ARG A 25 -5.656 -4.541 -1.039 1.00 0.38 H new ATOM 0 HD2 ARG A 25 -4.695 -5.903 -2.987 1.00 0.48 H new ATOM 0 HD3 ARG A 25 -3.093 -5.491 -2.407 1.00 0.48 H new ATOM 0 HE ARG A 25 -4.503 -6.526 -0.186 1.00 0.49 H new ATOM 0 HH11 ARG A 25 -3.114 -7.530 -3.253 1.00 0.94 H new ATOM 0 HH12 ARG A 25 -3.047 -9.242 -2.822 1.00 0.94 H new ATOM 0 HH21 ARG A 25 -4.574 -8.737 0.360 1.00 0.92 H new ATOM 0 HH22 ARG A 25 -3.888 -9.937 -0.740 1.00 0.92 H new ATOM 337 N THR A 26 -5.271 -0.898 -4.307 1.00 0.30 N ATOM 338 CA THR A 26 -4.774 -0.032 -5.376 1.00 0.37 C ATOM 339 C THR A 26 -4.324 1.342 -4.878 1.00 0.36 C ATOM 340 O THR A 26 -3.165 1.684 -5.082 1.00 0.42 O ATOM 341 CB THR A 26 -5.772 0.123 -6.530 1.00 0.49 C ATOM 342 OG1 THR A 26 -6.098 -1.135 -7.086 1.00 0.85 O ATOM 343 CG2 THR A 26 -5.147 0.940 -7.662 1.00 0.90 C ATOM 0 H THR A 26 -6.055 -1.491 -4.578 1.00 0.30 H new ATOM 0 HA THR A 26 -3.894 -0.547 -5.760 1.00 0.37 H new ATOM 0 HB THR A 26 -6.657 0.611 -6.123 1.00 0.49 H new ATOM 0 HG1 THR A 26 -6.737 -1.013 -7.819 1.00 0.85 H new ATOM 0 HG21 THR A 26 -5.865 1.043 -8.476 1.00 0.90 H new ATOM 0 HG22 THR A 26 -4.875 1.928 -7.290 1.00 0.90 H new ATOM 0 HG23 THR A 26 -4.255 0.432 -8.028 1.00 0.90 H new ATOM 351 N GLY A 27 -5.178 2.122 -4.217 1.00 0.37 N ATOM 352 CA GLY A 27 -4.772 3.486 -3.889 1.00 0.45 C ATOM 353 C GLY A 27 -3.560 3.531 -2.952 1.00 0.55 C ATOM 354 O GLY A 27 -2.743 4.449 -3.018 1.00 0.83 O ATOM 0 H GLY A 27 -6.112 1.851 -3.910 1.00 0.37 H new ATOM 0 HA2 GLY A 27 -4.536 4.022 -4.808 1.00 0.45 H new ATOM 0 HA3 GLY A 27 -5.607 4.007 -3.422 1.00 0.45 H new ATOM 358 N CYS A 28 -3.443 2.542 -2.071 1.00 0.41 N ATOM 359 CA CYS A 28 -2.330 2.348 -1.146 1.00 0.41 C ATOM 360 C CYS A 28 -1.104 1.815 -1.875 1.00 0.39 C ATOM 361 O CYS A 28 0.023 2.259 -1.687 1.00 0.40 O ATOM 362 CB CYS A 28 -2.790 1.319 -0.116 1.00 0.41 C ATOM 363 SG CYS A 28 -1.678 0.938 1.242 1.00 0.55 S ATOM 0 H CYS A 28 -4.156 1.819 -1.978 1.00 0.41 H new ATOM 0 HA CYS A 28 -2.055 3.295 -0.681 1.00 0.41 H new ATOM 0 HB2 CYS A 28 -3.731 1.669 0.309 1.00 0.41 H new ATOM 0 HB3 CYS A 28 -3.005 0.390 -0.644 1.00 0.41 H new ATOM 368 N TYR A 29 -1.341 0.810 -2.701 1.00 0.40 N ATOM 369 CA TYR A 29 -0.344 0.004 -3.354 1.00 0.38 C ATOM 370 C TYR A 29 0.399 0.890 -4.338 1.00 0.30 C ATOM 371 O TYR A 29 1.618 0.963 -4.284 1.00 0.27 O ATOM 372 CB TYR A 29 -1.023 -1.195 -4.038 1.00 0.44 C ATOM 373 CG TYR A 29 -0.247 -2.482 -3.916 1.00 0.47 C ATOM 374 CD1 TYR A 29 0.995 -2.587 -4.554 1.00 0.84 C ATOM 375 CD2 TYR A 29 -0.723 -3.546 -3.124 1.00 0.66 C ATOM 376 CE1 TYR A 29 1.712 -3.784 -4.482 1.00 1.03 C ATOM 377 CE2 TYR A 29 0.000 -4.748 -3.052 1.00 0.64 C ATOM 378 CZ TYR A 29 1.222 -4.865 -3.730 1.00 0.75 C ATOM 379 OH TYR A 29 1.969 -5.996 -3.605 1.00 1.08 O ATOM 0 H TYR A 29 -2.290 0.525 -2.942 1.00 0.40 H new ATOM 0 HA TYR A 29 0.375 -0.402 -2.642 1.00 0.38 H new ATOM 0 HB2 TYR A 29 -2.013 -1.336 -3.605 1.00 0.44 H new ATOM 0 HB3 TYR A 29 -1.166 -0.966 -5.094 1.00 0.44 H new ATOM 0 HD1 TYR A 29 1.397 -1.746 -5.100 1.00 0.84 H new ATOM 0 HD2 TYR A 29 -1.645 -3.437 -2.572 1.00 0.66 H new ATOM 0 HE1 TYR A 29 2.650 -3.879 -5.008 1.00 1.03 H new ATOM 0 HE2 TYR A 29 -0.383 -5.578 -2.477 1.00 0.64 H new ATOM 0 HH TYR A 29 2.896 -5.806 -3.859 1.00 1.08 H new ATOM 389 N MET A 30 -0.350 1.566 -5.210 1.00 0.32 N ATOM 390 CA MET A 30 0.139 2.500 -6.212 1.00 0.32 C ATOM 391 C MET A 30 1.175 3.443 -5.600 1.00 0.31 C ATOM 392 O MET A 30 2.260 3.615 -6.151 1.00 0.43 O ATOM 393 CB MET A 30 -1.059 3.243 -6.824 1.00 0.38 C ATOM 394 CG MET A 30 -1.842 2.306 -7.756 1.00 0.46 C ATOM 395 SD MET A 30 -1.043 1.825 -9.310 1.00 1.40 S ATOM 396 CE MET A 30 -2.207 0.563 -9.870 1.00 2.94 C ATOM 0 H MET A 30 -1.365 1.468 -5.234 1.00 0.32 H new ATOM 0 HA MET A 30 0.648 1.967 -7.015 1.00 0.32 H new ATOM 0 HB2 MET A 30 -1.712 3.610 -6.032 1.00 0.38 H new ATOM 0 HB3 MET A 30 -0.711 4.114 -7.380 1.00 0.38 H new ATOM 0 HG2 MET A 30 -2.077 1.397 -7.202 1.00 0.46 H new ATOM 0 HG3 MET A 30 -2.790 2.786 -7.998 1.00 0.46 H new ATOM 0 HE1 MET A 30 -1.860 0.141 -10.813 1.00 2.94 H new ATOM 0 HE2 MET A 30 -2.274 -0.227 -9.122 1.00 2.94 H new ATOM 0 HE3 MET A 30 -3.190 1.012 -10.013 1.00 2.94 H new ATOM 406 N TYR A 31 0.881 3.992 -4.422 1.00 0.35 N ATOM 407 CA TYR A 31 1.823 4.846 -3.727 1.00 0.37 C ATOM 408 C TYR A 31 3.157 4.128 -3.556 1.00 0.31 C ATOM 409 O TYR A 31 4.159 4.545 -4.127 1.00 0.38 O ATOM 410 CB TYR A 31 1.255 5.287 -2.379 1.00 0.41 C ATOM 411 CG TYR A 31 2.178 6.210 -1.620 1.00 0.47 C ATOM 412 CD1 TYR A 31 3.172 5.694 -0.765 1.00 0.50 C ATOM 413 CD2 TYR A 31 2.021 7.602 -1.745 1.00 0.68 C ATOM 414 CE1 TYR A 31 4.033 6.564 -0.077 1.00 0.69 C ATOM 415 CE2 TYR A 31 2.869 8.470 -1.039 1.00 0.88 C ATOM 416 CZ TYR A 31 3.879 7.950 -0.214 1.00 0.86 C ATOM 417 OH TYR A 31 4.837 8.774 0.293 1.00 1.24 O ATOM 0 H TYR A 31 -0.005 3.856 -3.935 1.00 0.35 H new ATOM 0 HA TYR A 31 1.993 5.742 -4.325 1.00 0.37 H new ATOM 0 HB2 TYR A 31 0.301 5.789 -2.540 1.00 0.41 H new ATOM 0 HB3 TYR A 31 1.052 4.405 -1.771 1.00 0.41 H new ATOM 0 HD1 TYR A 31 3.272 4.626 -0.638 1.00 0.50 H new ATOM 0 HD2 TYR A 31 1.248 8.003 -2.384 1.00 0.68 H new ATOM 0 HE1 TYR A 31 4.812 6.166 0.556 1.00 0.69 H new ATOM 0 HE2 TYR A 31 2.744 9.539 -1.131 1.00 0.88 H new ATOM 0 HH TYR A 31 4.591 9.707 0.120 1.00 1.24 H new ATOM 427 N ILE A 32 3.191 3.053 -2.771 1.00 0.27 N ATOM 428 CA ILE A 32 4.427 2.332 -2.468 1.00 0.28 C ATOM 429 C ILE A 32 5.122 1.960 -3.774 1.00 0.35 C ATOM 430 O ILE A 32 6.318 2.148 -3.960 1.00 0.47 O ATOM 431 CB ILE A 32 4.112 1.062 -1.663 1.00 0.30 C ATOM 432 CG1 ILE A 32 3.304 1.424 -0.408 1.00 0.57 C ATOM 433 CG2 ILE A 32 5.399 0.300 -1.294 1.00 0.46 C ATOM 434 CD1 ILE A 32 3.090 0.181 0.440 1.00 0.33 C ATOM 0 H ILE A 32 2.363 2.657 -2.327 1.00 0.27 H new ATOM 0 HA ILE A 32 5.082 2.969 -1.874 1.00 0.28 H new ATOM 0 HB ILE A 32 3.511 0.399 -2.285 1.00 0.30 H new ATOM 0 HG12 ILE A 32 3.831 2.183 0.169 1.00 0.57 H new ATOM 0 HG13 ILE A 32 2.343 1.851 -0.693 1.00 0.57 H new ATOM 0 HG21 ILE A 32 5.142 -0.594 -0.725 1.00 0.46 H new ATOM 0 HG22 ILE A 32 5.925 0.012 -2.204 1.00 0.46 H new ATOM 0 HG23 ILE A 32 6.042 0.942 -0.691 1.00 0.46 H new ATOM 0 HD11 ILE A 32 2.516 0.442 1.329 1.00 0.33 H new ATOM 0 HD12 ILE A 32 2.544 -0.564 -0.138 1.00 0.33 H new ATOM 0 HD13 ILE A 32 4.056 -0.227 0.738 1.00 0.33 H new ATOM 446 N TYR A 33 4.330 1.434 -4.683 1.00 0.33 N ATOM 447 CA TYR A 33 4.712 0.964 -5.986 1.00 0.39 C ATOM 448 C TYR A 33 5.363 2.073 -6.815 1.00 0.45 C ATOM 449 O TYR A 33 6.163 1.769 -7.694 1.00 0.58 O ATOM 450 CB TYR A 33 3.424 0.437 -6.600 1.00 0.34 C ATOM 451 CG TYR A 33 3.554 -0.204 -7.950 1.00 0.39 C ATOM 452 CD1 TYR A 33 3.517 0.599 -9.100 1.00 0.51 C ATOM 453 CD2 TYR A 33 3.552 -1.606 -8.053 1.00 0.76 C ATOM 454 CE1 TYR A 33 3.468 -0.006 -10.361 1.00 0.63 C ATOM 455 CE2 TYR A 33 3.441 -2.208 -9.313 1.00 0.93 C ATOM 456 CZ TYR A 33 3.395 -1.403 -10.459 1.00 0.74 C ATOM 457 OH TYR A 33 3.203 -1.955 -11.687 1.00 1.18 O ATOM 0 H TYR A 33 3.331 1.318 -4.513 1.00 0.33 H new ATOM 0 HA TYR A 33 5.472 0.184 -5.943 1.00 0.39 H new ATOM 0 HB2 TYR A 33 2.989 -0.290 -5.915 1.00 0.34 H new ATOM 0 HB3 TYR A 33 2.717 1.263 -6.678 1.00 0.34 H new ATOM 0 HD1 TYR A 33 3.526 1.675 -9.013 1.00 0.51 H new ATOM 0 HD2 TYR A 33 3.636 -2.216 -7.165 1.00 0.76 H new ATOM 0 HE1 TYR A 33 3.486 0.600 -11.255 1.00 0.63 H new ATOM 0 HE2 TYR A 33 3.391 -3.283 -9.400 1.00 0.93 H new ATOM 0 HH TYR A 33 3.174 -2.931 -11.606 1.00 1.18 H new ATOM 467 N SER A 34 5.044 3.342 -6.568 1.00 0.46 N ATOM 468 CA SER A 34 5.655 4.471 -7.255 1.00 0.61 C ATOM 469 C SER A 34 6.544 5.337 -6.347 1.00 0.56 C ATOM 470 O SER A 34 7.147 6.294 -6.828 1.00 0.77 O ATOM 471 CB SER A 34 4.553 5.289 -7.925 1.00 0.83 C ATOM 472 OG SER A 34 3.970 4.548 -8.993 1.00 1.24 O ATOM 0 H SER A 34 4.346 3.615 -5.877 1.00 0.46 H new ATOM 0 HA SER A 34 6.337 4.080 -8.010 1.00 0.61 H new ATOM 0 HB2 SER A 34 3.788 5.550 -7.194 1.00 0.83 H new ATOM 0 HB3 SER A 34 4.964 6.225 -8.304 1.00 0.83 H new ATOM 0 HG SER A 34 3.264 5.081 -9.414 1.00 1.24 H new ATOM 478 N ASN A 35 6.635 5.048 -5.046 1.00 0.43 N ATOM 479 CA ASN A 35 7.318 5.903 -4.065 1.00 0.47 C ATOM 480 C ASN A 35 8.355 5.158 -3.228 1.00 0.47 C ATOM 481 O ASN A 35 9.183 5.790 -2.573 1.00 0.71 O ATOM 482 CB ASN A 35 6.307 6.526 -3.089 1.00 0.54 C ATOM 483 CG ASN A 35 5.450 7.634 -3.691 1.00 0.77 C ATOM 484 OD1 ASN A 35 5.595 8.809 -3.353 1.00 0.95 O ATOM 485 ND2 ASN A 35 4.524 7.272 -4.563 1.00 0.86 N ATOM 0 H ASN A 35 6.233 4.205 -4.637 1.00 0.43 H new ATOM 0 HA ASN A 35 7.826 6.665 -4.656 1.00 0.47 H new ATOM 0 HB2 ASN A 35 5.652 5.740 -2.713 1.00 0.54 H new ATOM 0 HB3 ASN A 35 6.848 6.927 -2.232 1.00 0.54 H new ATOM 0 HD21 ASN A 35 3.908 7.974 -4.973 1.00 0.86 H new ATOM 0 HD22 ASN A 35 4.426 6.291 -4.825 1.00 0.86 H new ATOM 492 N CYS A 36 8.303 3.831 -3.181 1.00 0.41 N ATOM 493 CA CYS A 36 9.203 3.006 -2.379 1.00 0.45 C ATOM 494 C CYS A 36 10.167 2.279 -3.307 1.00 0.50 C ATOM 495 O CYS A 36 9.740 1.763 -4.341 1.00 0.67 O ATOM 496 CB CYS A 36 8.441 1.962 -1.553 1.00 0.44 C ATOM 497 SG CYS A 36 9.088 1.709 0.112 1.00 0.79 S ATOM 0 H CYS A 36 7.621 3.287 -3.709 1.00 0.41 H new ATOM 0 HA CYS A 36 9.735 3.664 -1.692 1.00 0.45 H new ATOM 0 HB2 CYS A 36 7.397 2.266 -1.481 1.00 0.44 H new ATOM 0 HB3 CYS A 36 8.461 1.011 -2.085 1.00 0.44 H new ATOM 502 N PRO A 37 11.463 2.228 -2.990 1.00 0.49 N ATOM 503 CA PRO A 37 12.414 1.469 -3.767 1.00 0.56 C ATOM 504 C PRO A 37 12.156 -0.021 -3.524 1.00 0.72 C ATOM 505 O PRO A 37 11.659 -0.394 -2.457 1.00 0.91 O ATOM 506 CB PRO A 37 13.791 1.937 -3.305 1.00 0.81 C ATOM 507 CG PRO A 37 13.552 2.435 -1.880 1.00 0.91 C ATOM 508 CD PRO A 37 12.074 2.815 -1.822 1.00 0.60 C ATOM 0 HA PRO A 37 12.333 1.620 -4.843 1.00 0.56 H new ATOM 0 HB2 PRO A 37 14.517 1.125 -3.328 1.00 0.81 H new ATOM 0 HB3 PRO A 37 14.179 2.729 -3.945 1.00 0.81 H new ATOM 0 HG2 PRO A 37 13.787 1.661 -1.149 1.00 0.91 H new ATOM 0 HG3 PRO A 37 14.186 3.292 -1.652 1.00 0.91 H new ATOM 0 HD2 PRO A 37 11.611 2.439 -0.910 1.00 0.60 H new ATOM 0 HD3 PRO A 37 11.950 3.898 -1.820 1.00 0.60 H new ATOM 516 N PRO A 38 12.464 -0.899 -4.483 1.00 0.86 N ATOM 517 CA PRO A 38 13.184 -0.622 -5.718 1.00 0.89 C ATOM 518 C PRO A 38 12.318 0.077 -6.767 1.00 0.90 C ATOM 519 O PRO A 38 12.837 0.512 -7.794 1.00 1.13 O ATOM 520 CB PRO A 38 13.596 -2.003 -6.232 1.00 1.06 C ATOM 521 CG PRO A 38 12.451 -2.895 -5.752 1.00 1.17 C ATOM 522 CD PRO A 38 12.155 -2.312 -4.375 1.00 1.10 C ATOM 0 HA PRO A 38 14.022 0.051 -5.534 1.00 0.89 H new ATOM 0 HB2 PRO A 38 13.694 -2.019 -7.317 1.00 1.06 H new ATOM 0 HB3 PRO A 38 14.555 -2.319 -5.821 1.00 1.06 H new ATOM 0 HG2 PRO A 38 11.586 -2.841 -6.413 1.00 1.17 H new ATOM 0 HG3 PRO A 38 12.745 -3.943 -5.697 1.00 1.17 H new ATOM 0 HD2 PRO A 38 11.112 -2.466 -4.098 1.00 1.10 H new ATOM 0 HD3 PRO A 38 12.763 -2.790 -3.607 1.00 1.10 H new ATOM 530 N TYR A 39 11.008 0.165 -6.544 1.00 0.96 N ATOM 531 CA TYR A 39 10.081 0.608 -7.564 1.00 1.13 C ATOM 532 C TYR A 39 10.295 2.085 -7.893 1.00 1.21 C ATOM 533 O TYR A 39 10.724 2.384 -9.006 1.00 1.49 O ATOM 534 CB TYR A 39 8.642 0.294 -7.146 1.00 1.22 C ATOM 535 CG TYR A 39 8.453 -1.075 -6.531 1.00 1.28 C ATOM 536 CD1 TYR A 39 8.713 -2.216 -7.309 1.00 1.64 C ATOM 537 CD2 TYR A 39 8.117 -1.212 -5.170 1.00 1.16 C ATOM 538 CE1 TYR A 39 8.672 -3.486 -6.720 1.00 1.87 C ATOM 539 CE2 TYR A 39 8.057 -2.490 -4.587 1.00 1.35 C ATOM 540 CZ TYR A 39 8.334 -3.624 -5.368 1.00 1.70 C ATOM 541 OH TYR A 39 8.355 -4.873 -4.830 1.00 2.02 O ATOM 0 H TYR A 39 10.569 -0.069 -5.654 1.00 0.96 H new ATOM 0 HA TYR A 39 10.274 0.058 -8.485 1.00 1.13 H new ATOM 0 HB2 TYR A 39 8.312 1.048 -6.432 1.00 1.22 H new ATOM 0 HB3 TYR A 39 7.996 0.378 -8.020 1.00 1.22 H new ATOM 0 HD1 TYR A 39 8.944 -2.114 -8.359 1.00 1.64 H new ATOM 0 HD2 TYR A 39 7.906 -0.336 -4.575 1.00 1.16 H new ATOM 0 HE1 TYR A 39 8.902 -4.361 -7.310 1.00 1.87 H new ATOM 0 HE2 TYR A 39 7.799 -2.599 -3.544 1.00 1.35 H new ATOM 0 HH TYR A 39 7.894 -4.864 -3.965 1.00 2.02 H new ATOM 551 N VAL A 40 10.019 2.973 -6.931 1.00 1.13 N ATOM 552 CA VAL A 40 10.006 4.427 -7.081 1.00 1.37 C ATOM 553 C VAL A 40 9.635 4.846 -8.508 1.00 2.56 C ATOM 554 O VAL A 40 10.457 5.389 -9.245 1.00 3.01 O ATOM 555 CB VAL A 40 11.294 5.087 -6.543 1.00 1.23 C ATOM 556 CG1 VAL A 40 11.207 5.368 -5.044 1.00 1.67 C ATOM 557 CG2 VAL A 40 12.552 4.275 -6.823 1.00 2.82 C ATOM 558 OXT VAL A 40 8.500 4.627 -8.918 1.00 3.93 O ATOM 0 H VAL A 40 9.788 2.680 -5.982 1.00 1.13 H new ATOM 0 HA VAL A 40 9.210 4.816 -6.446 1.00 1.37 H new ATOM 0 HB VAL A 40 11.373 6.028 -7.087 1.00 1.23 H new ATOM 0 HG11 VAL A 40 12.134 5.832 -4.706 1.00 1.67 H new ATOM 0 HG12 VAL A 40 10.372 6.040 -4.848 1.00 1.67 H new ATOM 0 HG13 VAL A 40 11.053 4.432 -4.507 1.00 1.67 H new ATOM 0 HG21 VAL A 40 13.419 4.797 -6.418 1.00 2.82 H new ATOM 0 HG22 VAL A 40 12.465 3.296 -6.352 1.00 2.82 H new ATOM 0 HG23 VAL A 40 12.673 4.151 -7.899 1.00 2.82 H new