USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 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 K(o=0,f=-0.69) USER MOD Single : A 9 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.56) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0538 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 91:sc= 0.36 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) 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 86:sc= 0.988 USER MOD Single : A 35 ASN : amide:sc= 0.954 K(o=0.95,f=-0.035) USER MOD Single : A 39 TYR OH : rot 158:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -6.118 3.174 7.752 1.00 0.89 N ATOM 16 CA ALA A 2 -5.346 1.946 7.693 1.00 0.61 C ATOM 17 C ALA A 2 -4.435 1.946 6.469 1.00 0.51 C ATOM 18 O ALA A 2 -3.216 2.037 6.596 1.00 0.51 O ATOM 19 CB ALA A 2 -6.305 0.751 7.653 1.00 1.43 C ATOM 0 HA ALA A 2 -4.716 1.871 8.579 1.00 0.61 H new ATOM 0 HB1 ALA A 2 -5.731 -0.175 7.609 1.00 1.43 H new ATOM 0 HB2 ALA A 2 -6.924 0.751 8.550 1.00 1.43 H new ATOM 0 HB3 ALA A 2 -6.942 0.825 6.772 1.00 1.43 H new ATOM 25 N CYS A 3 -5.039 1.835 5.290 1.00 0.61 N ATOM 26 CA CYS A 3 -4.350 1.705 4.016 1.00 0.64 C ATOM 27 C CYS A 3 -3.243 2.744 3.887 1.00 0.60 C ATOM 28 O CYS A 3 -2.074 2.404 3.729 1.00 0.55 O ATOM 29 CB CYS A 3 -5.347 1.848 2.863 1.00 0.83 C ATOM 30 SG CYS A 3 -6.292 0.374 2.432 1.00 0.71 S ATOM 0 H CYS A 3 -6.055 1.833 5.195 1.00 0.61 H new ATOM 0 HA CYS A 3 -3.894 0.716 3.972 1.00 0.64 H new ATOM 0 HB2 CYS A 3 -6.049 2.642 3.115 1.00 0.83 H new ATOM 0 HB3 CYS A 3 -4.801 2.175 1.978 1.00 0.83 H new ATOM 35 N GLU A 4 -3.574 4.028 3.960 1.00 0.68 N ATOM 36 CA GLU A 4 -2.530 5.025 3.792 1.00 0.73 C ATOM 37 C GLU A 4 -1.473 4.930 4.893 1.00 0.62 C ATOM 38 O GLU A 4 -0.300 5.117 4.599 1.00 0.69 O ATOM 39 CB GLU A 4 -3.083 6.435 3.572 1.00 1.00 C ATOM 40 CG GLU A 4 -3.808 6.479 2.215 1.00 1.76 C ATOM 41 CD GLU A 4 -3.845 7.860 1.597 1.00 2.58 C ATOM 42 OE1 GLU A 4 -2.839 8.589 1.708 1.00 3.28 O ATOM 43 OE2 GLU A 4 -4.876 8.190 0.976 1.00 3.43 O ATOM 0 H GLU A 4 -4.513 4.390 4.127 1.00 0.68 H new ATOM 0 HA GLU A 4 -2.009 4.793 2.863 1.00 0.73 H new ATOM 0 HB2 GLU A 4 -3.770 6.700 4.375 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -2.274 7.165 3.591 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -3.315 5.794 1.526 1.00 1.76 H new ATOM 0 HG3 GLU A 4 -4.829 6.120 2.345 1.00 1.76 H new ATOM 50 N GLN A 5 -1.827 4.585 6.131 1.00 0.54 N ATOM 51 CA GLN A 5 -0.818 4.349 7.156 1.00 0.54 C ATOM 52 C GLN A 5 0.139 3.219 6.769 1.00 0.44 C ATOM 53 O GLN A 5 1.345 3.344 6.990 1.00 0.50 O ATOM 54 CB GLN A 5 -1.469 4.100 8.514 1.00 0.62 C ATOM 55 CG GLN A 5 -1.938 5.430 9.103 1.00 1.88 C ATOM 56 CD GLN A 5 -2.677 5.228 10.416 1.00 2.48 C ATOM 57 OE1 GLN A 5 -3.369 4.230 10.606 1.00 3.45 O ATOM 58 NE2 GLN A 5 -2.539 6.163 11.337 1.00 3.29 N ATOM 0 H GLN A 5 -2.791 4.465 6.443 1.00 0.54 H new ATOM 0 HA GLN A 5 -0.215 5.253 7.237 1.00 0.54 H new ATOM 0 HB2 GLN A 5 -2.314 3.420 8.406 1.00 0.62 H new ATOM 0 HB3 GLN A 5 -0.759 3.621 9.188 1.00 0.62 H new ATOM 0 HG2 GLN A 5 -1.079 6.081 9.264 1.00 1.88 H new ATOM 0 HG3 GLN A 5 -2.591 5.935 8.391 1.00 1.88 H new ATOM 0 HE21 GLN A 5 -1.958 6.980 11.151 1.00 3.29 H new ATOM 0 HE22 GLN A 5 -3.013 6.068 12.235 1.00 3.29 H new ATOM 67 N ALA A 6 -0.367 2.125 6.196 1.00 0.37 N ATOM 68 CA ALA A 6 0.495 1.087 5.638 1.00 0.32 C ATOM 69 C ALA A 6 1.487 1.730 4.678 1.00 0.30 C ATOM 70 O ALA A 6 2.702 1.605 4.821 1.00 0.37 O ATOM 71 CB ALA A 6 -0.322 0.023 4.890 1.00 0.43 C ATOM 0 H ALA A 6 -1.366 1.937 6.107 1.00 0.37 H new ATOM 0 HA ALA A 6 1.020 0.596 6.458 1.00 0.32 H new ATOM 0 HB1 ALA A 6 0.350 -0.735 4.487 1.00 0.43 H new ATOM 0 HB2 ALA A 6 -1.026 -0.445 5.578 1.00 0.43 H new ATOM 0 HB3 ALA A 6 -0.870 0.493 4.074 1.00 0.43 H new ATOM 77 N ALA A 7 0.966 2.429 3.676 1.00 0.31 N ATOM 78 CA ALA A 7 1.813 2.947 2.621 1.00 0.37 C ATOM 79 C ALA A 7 2.729 4.080 3.071 1.00 0.39 C ATOM 80 O ALA A 7 3.822 4.224 2.529 1.00 0.43 O ATOM 81 CB ALA A 7 0.981 3.248 1.388 1.00 0.42 C ATOM 0 H ALA A 7 -0.026 2.645 3.576 1.00 0.31 H new ATOM 0 HA ALA A 7 2.522 2.169 2.340 1.00 0.37 H new ATOM 0 HB1 ALA A 7 1.626 3.637 0.600 1.00 0.42 H new ATOM 0 HB2 ALA A 7 0.498 2.334 1.043 1.00 0.42 H new ATOM 0 HB3 ALA A 7 0.221 3.990 1.634 1.00 0.42 H new ATOM 87 N ILE A 8 2.354 4.818 4.112 1.00 0.44 N ATOM 88 CA ILE A 8 3.246 5.724 4.815 1.00 0.53 C ATOM 89 C ILE A 8 4.507 4.960 5.216 1.00 0.47 C ATOM 90 O ILE A 8 5.611 5.505 5.149 1.00 0.57 O ATOM 91 CB ILE A 8 2.525 6.337 6.040 1.00 0.66 C ATOM 92 CG1 ILE A 8 2.154 7.811 5.822 1.00 0.82 C ATOM 93 CG2 ILE A 8 3.318 6.219 7.344 1.00 0.74 C ATOM 94 CD1 ILE A 8 0.893 7.932 4.971 1.00 1.01 C ATOM 0 H ILE A 8 1.408 4.801 4.493 1.00 0.44 H new ATOM 0 HA ILE A 8 3.535 6.551 4.167 1.00 0.53 H new ATOM 0 HB ILE A 8 1.617 5.742 6.140 1.00 0.66 H new ATOM 0 HG12 ILE A 8 1.997 8.297 6.785 1.00 0.82 H new ATOM 0 HG13 ILE A 8 2.979 8.330 5.334 1.00 0.82 H new ATOM 0 HG21 ILE A 8 2.750 6.670 8.157 1.00 0.74 H new ATOM 0 HG22 ILE A 8 3.498 5.167 7.567 1.00 0.74 H new ATOM 0 HG23 ILE A 8 4.272 6.735 7.238 1.00 0.74 H new ATOM 0 HD11 ILE A 8 0.649 8.985 4.830 1.00 1.01 H new ATOM 0 HD12 ILE A 8 1.063 7.465 4.001 1.00 1.01 H new ATOM 0 HD13 ILE A 8 0.065 7.432 5.474 1.00 1.01 H new ATOM 106 N GLN A 9 4.350 3.720 5.685 1.00 0.40 N ATOM 107 CA GLN A 9 5.476 2.941 6.152 1.00 0.41 C ATOM 108 C GLN A 9 6.312 2.433 4.983 1.00 0.36 C ATOM 109 O GLN A 9 7.455 2.038 5.202 1.00 0.47 O ATOM 110 CB GLN A 9 5.025 1.831 7.107 1.00 0.47 C ATOM 111 CG GLN A 9 6.170 1.215 7.921 1.00 0.59 C ATOM 112 CD GLN A 9 7.091 2.233 8.586 1.00 1.71 C ATOM 113 OE1 GLN A 9 6.929 2.577 9.753 1.00 2.65 O ATOM 114 NE2 GLN A 9 8.087 2.737 7.869 1.00 3.00 N ATOM 0 H GLN A 9 3.451 3.243 5.747 1.00 0.40 H new ATOM 0 HA GLN A 9 6.131 3.589 6.734 1.00 0.41 H new ATOM 0 HB2 GLN A 9 4.280 2.234 7.793 1.00 0.47 H new ATOM 0 HB3 GLN A 9 4.536 1.045 6.531 1.00 0.47 H new ATOM 0 HG2 GLN A 9 5.746 0.570 8.691 1.00 0.59 H new ATOM 0 HG3 GLN A 9 6.765 0.580 7.265 1.00 0.59 H new ATOM 0 HE21 GLN A 9 8.216 2.446 6.900 1.00 3.00 H new ATOM 0 HE22 GLN A 9 8.724 3.415 8.287 1.00 3.00 H new ATOM 123 N CYS A 10 5.793 2.485 3.755 1.00 0.29 N ATOM 124 CA CYS A 10 6.568 2.233 2.552 1.00 0.32 C ATOM 125 C CYS A 10 6.824 0.729 2.453 1.00 0.37 C ATOM 126 O CYS A 10 7.970 0.280 2.477 1.00 0.46 O ATOM 127 CB CYS A 10 7.847 3.091 2.554 1.00 0.43 C ATOM 128 SG CYS A 10 8.537 3.537 0.954 1.00 0.70 S ATOM 0 H CYS A 10 4.814 2.706 3.572 1.00 0.29 H new ATOM 0 HA CYS A 10 6.023 2.530 1.656 1.00 0.32 H new ATOM 0 HB2 CYS A 10 7.636 4.011 3.100 1.00 0.43 H new ATOM 0 HB3 CYS A 10 8.613 2.555 3.115 1.00 0.43 H new ATOM 133 N VAL A 11 5.733 -0.047 2.435 1.00 0.42 N ATOM 134 CA VAL A 11 5.726 -1.502 2.505 1.00 0.46 C ATOM 135 C VAL A 11 4.518 -2.034 1.718 1.00 0.41 C ATOM 136 O VAL A 11 3.383 -1.881 2.175 1.00 0.36 O ATOM 137 CB VAL A 11 5.675 -2.004 3.958 1.00 0.47 C ATOM 138 CG1 VAL A 11 6.873 -2.889 4.311 1.00 0.61 C ATOM 139 CG2 VAL A 11 5.620 -0.876 4.974 1.00 0.53 C ATOM 0 H VAL A 11 4.794 0.345 2.368 1.00 0.42 H new ATOM 0 HA VAL A 11 6.653 -1.873 2.067 1.00 0.46 H new ATOM 0 HB VAL A 11 4.754 -2.584 4.011 1.00 0.47 H new ATOM 0 HG11 VAL A 11 6.790 -3.217 5.347 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.889 -3.759 3.655 1.00 0.61 H new ATOM 0 HG13 VAL A 11 7.795 -2.322 4.183 1.00 0.61 H new ATOM 0 HG21 VAL A 11 5.586 -1.294 5.980 1.00 0.53 H new ATOM 0 HG22 VAL A 11 6.506 -0.250 4.871 1.00 0.53 H new ATOM 0 HG23 VAL A 11 4.728 -0.273 4.801 1.00 0.53 H new ATOM 149 N GLU A 12 4.725 -2.683 0.570 1.00 0.48 N ATOM 150 CA GLU A 12 3.653 -3.312 -0.207 1.00 0.50 C ATOM 151 C GLU A 12 2.880 -4.260 0.689 1.00 0.41 C ATOM 152 O GLU A 12 1.652 -4.285 0.719 1.00 0.46 O ATOM 153 CB GLU A 12 4.215 -4.097 -1.402 1.00 0.63 C ATOM 154 CG GLU A 12 4.612 -3.175 -2.557 1.00 0.75 C ATOM 155 CD GLU A 12 5.248 -3.966 -3.676 1.00 0.86 C ATOM 156 OE1 GLU A 12 4.585 -4.872 -4.217 1.00 1.64 O ATOM 157 OE2 GLU A 12 6.430 -3.702 -3.981 1.00 2.25 O ATOM 0 H GLU A 12 5.648 -2.788 0.150 1.00 0.48 H new ATOM 0 HA GLU A 12 3.000 -2.526 -0.588 1.00 0.50 H new ATOM 0 HB2 GLU A 12 5.084 -4.672 -1.082 1.00 0.63 H new ATOM 0 HB3 GLU A 12 3.469 -4.812 -1.749 1.00 0.63 H new ATOM 0 HG2 GLU A 12 3.732 -2.651 -2.930 1.00 0.75 H new ATOM 0 HG3 GLU A 12 5.308 -2.416 -2.200 1.00 0.75 H new ATOM 164 N SER A 13 3.640 -5.044 1.432 1.00 0.37 N ATOM 165 CA SER A 13 3.108 -6.073 2.287 1.00 0.42 C ATOM 166 C SER A 13 2.146 -5.513 3.330 1.00 0.59 C ATOM 167 O SER A 13 1.154 -6.162 3.661 1.00 1.21 O ATOM 168 CB SER A 13 4.281 -6.832 2.908 1.00 0.49 C ATOM 169 OG SER A 13 5.367 -6.909 1.991 1.00 1.65 O ATOM 0 H SER A 13 4.658 -4.978 1.454 1.00 0.37 H new ATOM 0 HA SER A 13 2.508 -6.767 1.699 1.00 0.42 H new ATOM 0 HB2 SER A 13 4.603 -6.331 3.821 1.00 0.49 H new ATOM 0 HB3 SER A 13 3.964 -7.836 3.190 1.00 0.49 H new ATOM 0 HG SER A 13 6.110 -7.396 2.404 1.00 1.65 H new ATOM 175 N ALA A 14 2.398 -4.294 3.814 1.00 0.25 N ATOM 176 CA ALA A 14 1.461 -3.674 4.727 1.00 0.27 C ATOM 177 C ALA A 14 0.129 -3.523 4.008 1.00 0.27 C ATOM 178 O ALA A 14 -0.873 -4.001 4.517 1.00 0.35 O ATOM 179 CB ALA A 14 1.972 -2.345 5.276 1.00 0.32 C ATOM 0 H ALA A 14 3.223 -3.737 3.591 1.00 0.25 H new ATOM 0 HA ALA A 14 1.336 -4.312 5.602 1.00 0.27 H new ATOM 0 HB1 ALA A 14 1.231 -1.923 5.955 1.00 0.32 H new ATOM 0 HB2 ALA A 14 2.906 -2.508 5.814 1.00 0.32 H new ATOM 0 HB3 ALA A 14 2.144 -1.653 4.452 1.00 0.32 H new ATOM 185 N CYS A 15 0.097 -2.928 2.811 1.00 0.25 N ATOM 186 CA CYS A 15 -1.160 -2.765 2.086 1.00 0.30 C ATOM 187 C CYS A 15 -1.804 -4.119 1.839 1.00 0.30 C ATOM 188 O CYS A 15 -3.016 -4.246 1.966 1.00 0.34 O ATOM 189 CB CYS A 15 -0.895 -2.193 0.692 1.00 0.37 C ATOM 190 SG CYS A 15 -0.071 -0.613 0.572 1.00 0.69 S ATOM 0 H CYS A 15 0.917 -2.557 2.332 1.00 0.25 H new ATOM 0 HA CYS A 15 -1.794 -2.112 2.686 1.00 0.30 H new ATOM 0 HB2 CYS A 15 -0.301 -2.921 0.140 1.00 0.37 H new ATOM 0 HB3 CYS A 15 -1.853 -2.109 0.179 1.00 0.37 H new ATOM 195 N GLU A 16 -1.016 -5.112 1.425 1.00 0.33 N ATOM 196 CA GLU A 16 -1.527 -6.438 1.129 1.00 0.40 C ATOM 197 C GLU A 16 -2.316 -6.962 2.332 1.00 0.42 C ATOM 198 O GLU A 16 -3.476 -7.348 2.198 1.00 0.59 O ATOM 199 CB GLU A 16 -0.366 -7.353 0.715 1.00 0.51 C ATOM 200 CG GLU A 16 -0.836 -8.756 0.311 1.00 1.41 C ATOM 201 CD GLU A 16 -0.629 -9.741 1.439 1.00 1.92 C ATOM 202 OE1 GLU A 16 0.539 -10.124 1.654 1.00 2.73 O ATOM 203 OE2 GLU A 16 -1.632 -10.135 2.071 1.00 3.14 O ATOM 0 H GLU A 16 -0.010 -5.014 1.288 1.00 0.33 H new ATOM 0 HA GLU A 16 -2.220 -6.409 0.288 1.00 0.40 H new ATOM 0 HB2 GLU A 16 0.170 -6.899 -0.119 1.00 0.51 H new ATOM 0 HB3 GLU A 16 0.340 -7.434 1.541 1.00 0.51 H new ATOM 0 HG2 GLU A 16 -1.891 -8.726 0.038 1.00 1.41 H new ATOM 0 HG3 GLU A 16 -0.288 -9.087 -0.571 1.00 1.41 H new ATOM 210 N SER A 17 -1.686 -6.951 3.504 1.00 0.44 N ATOM 211 CA SER A 17 -2.297 -7.406 4.738 1.00 0.53 C ATOM 212 C SER A 17 -3.490 -6.520 5.115 1.00 0.62 C ATOM 213 O SER A 17 -4.532 -7.009 5.558 1.00 1.30 O ATOM 214 CB SER A 17 -1.223 -7.356 5.833 1.00 0.79 C ATOM 215 OG SER A 17 -1.734 -7.768 7.088 1.00 2.09 O ATOM 0 H SER A 17 -0.728 -6.622 3.619 1.00 0.44 H new ATOM 0 HA SER A 17 -2.674 -8.422 4.619 1.00 0.53 H new ATOM 0 HB2 SER A 17 -0.387 -7.997 5.552 1.00 0.79 H new ATOM 0 HB3 SER A 17 -0.833 -6.341 5.914 1.00 0.79 H new ATOM 0 HG SER A 17 -1.023 -7.725 7.761 1.00 2.09 H new ATOM 221 N LEU A 18 -3.306 -5.211 5.001 1.00 0.33 N ATOM 222 CA LEU A 18 -4.087 -4.195 5.681 1.00 0.32 C ATOM 223 C LEU A 18 -5.333 -3.798 4.893 1.00 0.37 C ATOM 224 O LEU A 18 -6.427 -3.719 5.445 1.00 0.61 O ATOM 225 CB LEU A 18 -3.147 -3.011 5.932 1.00 0.51 C ATOM 226 CG LEU A 18 -3.773 -1.881 6.728 1.00 0.60 C ATOM 227 CD1 LEU A 18 -4.424 -2.413 8.014 1.00 0.68 C ATOM 228 CD2 LEU A 18 -2.696 -0.874 7.120 1.00 1.49 C ATOM 0 H LEU A 18 -2.577 -4.816 4.407 1.00 0.33 H new ATOM 0 HA LEU A 18 -4.473 -4.577 6.626 1.00 0.32 H new ATOM 0 HB2 LEU A 18 -2.264 -3.368 6.461 1.00 0.51 H new ATOM 0 HB3 LEU A 18 -2.808 -2.621 4.973 1.00 0.51 H new ATOM 0 HG LEU A 18 -4.533 -1.410 6.105 1.00 0.60 H new ATOM 0 HD11 LEU A 18 -4.866 -1.585 8.568 1.00 0.68 H new ATOM 0 HD12 LEU A 18 -5.201 -3.133 7.757 1.00 0.68 H new ATOM 0 HD13 LEU A 18 -3.668 -2.899 8.630 1.00 0.68 H new ATOM 0 HD21 LEU A 18 -3.147 -0.063 7.692 1.00 1.49 H new ATOM 0 HD22 LEU A 18 -1.939 -1.369 7.728 1.00 1.49 H new ATOM 0 HD23 LEU A 18 -2.232 -0.469 6.221 1.00 1.49 H new ATOM 240 N CYS A 19 -5.178 -3.560 3.596 1.00 0.27 N ATOM 241 CA CYS A 19 -6.286 -3.246 2.709 1.00 0.26 C ATOM 242 C CYS A 19 -6.882 -4.585 2.298 1.00 0.39 C ATOM 243 O CYS A 19 -6.250 -5.625 2.486 1.00 0.64 O ATOM 244 CB CYS A 19 -5.784 -2.516 1.451 1.00 0.23 C ATOM 245 SG CYS A 19 -4.885 -0.973 1.710 1.00 0.34 S ATOM 0 H CYS A 19 -4.271 -3.580 3.129 1.00 0.27 H new ATOM 0 HA CYS A 19 -7.010 -2.600 3.205 1.00 0.26 H new ATOM 0 HB2 CYS A 19 -5.137 -3.197 0.898 1.00 0.23 H new ATOM 0 HB3 CYS A 19 -6.644 -2.306 0.815 1.00 0.23 H new ATOM 250 N THR A 20 -8.090 -4.606 1.740 1.00 0.36 N ATOM 251 CA THR A 20 -8.628 -5.855 1.208 1.00 0.43 C ATOM 252 C THR A 20 -7.845 -6.246 -0.053 1.00 0.37 C ATOM 253 O THR A 20 -6.804 -6.897 0.047 1.00 0.60 O ATOM 254 CB THR A 20 -10.152 -5.767 1.036 1.00 0.63 C ATOM 255 OG1 THR A 20 -10.739 -5.670 2.323 1.00 1.17 O ATOM 256 CG2 THR A 20 -10.732 -7.003 0.334 1.00 1.27 C ATOM 0 H THR A 20 -8.701 -3.795 1.645 1.00 0.36 H new ATOM 0 HA THR A 20 -8.487 -6.672 1.915 1.00 0.43 H new ATOM 0 HB THR A 20 -10.372 -4.896 0.419 1.00 0.63 H new ATOM 0 HG1 THR A 20 -11.713 -5.611 2.235 1.00 1.17 H new ATOM 0 HG21 THR A 20 -11.812 -6.893 0.236 1.00 1.27 H new ATOM 0 HG22 THR A 20 -10.286 -7.102 -0.656 1.00 1.27 H new ATOM 0 HG23 THR A 20 -10.510 -7.893 0.922 1.00 1.27 H new ATOM 264 N GLU A 21 -8.324 -5.860 -1.237 1.00 0.45 N ATOM 265 CA GLU A 21 -7.802 -6.229 -2.545 1.00 0.61 C ATOM 266 C GLU A 21 -8.779 -5.672 -3.576 1.00 0.80 C ATOM 267 O GLU A 21 -9.900 -5.307 -3.229 1.00 1.06 O ATOM 268 CB GLU A 21 -7.706 -7.759 -2.711 1.00 0.69 C ATOM 269 CG GLU A 21 -6.768 -8.144 -3.863 1.00 1.36 C ATOM 270 CD GLU A 21 -6.444 -9.619 -3.876 1.00 2.12 C ATOM 271 OE1 GLU A 21 -7.094 -10.374 -3.133 1.00 2.90 O ATOM 272 OE2 GLU A 21 -5.537 -10.005 -4.642 1.00 3.10 O ATOM 0 H GLU A 21 -9.135 -5.245 -1.308 1.00 0.45 H new ATOM 0 HA GLU A 21 -6.796 -5.828 -2.669 1.00 0.61 H new ATOM 0 HB2 GLU A 21 -7.346 -8.204 -1.784 1.00 0.69 H new ATOM 0 HB3 GLU A 21 -8.699 -8.168 -2.897 1.00 0.69 H new ATOM 0 HG2 GLU A 21 -7.230 -7.868 -4.811 1.00 1.36 H new ATOM 0 HG3 GLU A 21 -5.843 -7.573 -3.781 1.00 1.36 H new ATOM 279 N GLY A 22 -8.368 -5.587 -4.835 1.00 1.15 N ATOM 280 CA GLY A 22 -9.286 -5.453 -5.957 1.00 1.55 C ATOM 281 C GLY A 22 -9.775 -4.022 -6.145 1.00 1.57 C ATOM 282 O GLY A 22 -10.519 -3.737 -7.080 1.00 2.53 O ATOM 0 H GLY A 22 -7.385 -5.609 -5.107 1.00 1.15 H new ATOM 0 HA2 GLY A 22 -8.791 -5.787 -6.869 1.00 1.55 H new ATOM 0 HA3 GLY A 22 -10.143 -6.109 -5.801 1.00 1.55 H new ATOM 286 N GLU A 23 -9.323 -3.124 -5.278 1.00 1.10 N ATOM 287 CA GLU A 23 -9.551 -1.691 -5.285 1.00 1.10 C ATOM 288 C GLU A 23 -8.770 -1.166 -4.096 1.00 0.96 C ATOM 289 O GLU A 23 -7.768 -0.505 -4.299 1.00 1.18 O ATOM 290 CB GLU A 23 -11.038 -1.304 -5.192 1.00 1.39 C ATOM 291 CG GLU A 23 -11.200 0.190 -5.498 1.00 1.69 C ATOM 292 CD GLU A 23 -12.502 0.730 -4.965 1.00 2.46 C ATOM 293 OE1 GLU A 23 -13.562 0.185 -5.335 1.00 3.58 O ATOM 294 OE2 GLU A 23 -12.452 1.655 -4.131 1.00 3.03 O ATOM 0 H GLU A 23 -8.741 -3.406 -4.489 1.00 1.10 H new ATOM 0 HA GLU A 23 -9.224 -1.257 -6.230 1.00 1.10 H new ATOM 0 HB2 GLU A 23 -11.623 -1.895 -5.896 1.00 1.39 H new ATOM 0 HB3 GLU A 23 -11.420 -1.525 -4.195 1.00 1.39 H new ATOM 0 HG2 GLU A 23 -10.370 0.743 -5.059 1.00 1.69 H new ATOM 0 HG3 GLU A 23 -11.154 0.348 -6.576 1.00 1.69 H new ATOM 301 N ASP A 24 -9.157 -1.546 -2.878 1.00 0.73 N ATOM 302 CA ASP A 24 -8.665 -0.947 -1.643 1.00 0.60 C ATOM 303 C ASP A 24 -7.155 -0.859 -1.586 1.00 0.41 C ATOM 304 O ASP A 24 -6.587 0.165 -1.218 1.00 0.52 O ATOM 305 CB ASP A 24 -9.126 -1.817 -0.470 1.00 0.59 C ATOM 306 CG ASP A 24 -8.988 -1.123 0.859 1.00 0.67 C ATOM 307 OD1 ASP A 24 -9.121 0.113 0.901 1.00 1.78 O ATOM 308 OD2 ASP A 24 -8.834 -1.854 1.858 1.00 1.72 O ATOM 0 H ASP A 24 -9.834 -2.293 -2.722 1.00 0.73 H new ATOM 0 HA ASP A 24 -9.061 0.068 -1.595 1.00 0.60 H new ATOM 0 HB2 ASP A 24 -10.168 -2.100 -0.621 1.00 0.59 H new ATOM 0 HB3 ASP A 24 -8.544 -2.739 -0.456 1.00 0.59 H new ATOM 313 N ARG A 25 -6.501 -1.966 -1.940 1.00 0.26 N ATOM 314 CA ARG A 25 -5.057 -1.961 -2.010 1.00 0.28 C ATOM 315 C ARG A 25 -4.599 -0.859 -2.942 1.00 0.38 C ATOM 316 O ARG A 25 -3.711 -0.116 -2.577 1.00 0.46 O ATOM 317 CB ARG A 25 -4.501 -3.286 -2.532 1.00 0.49 C ATOM 318 CG ARG A 25 -4.529 -4.352 -1.448 1.00 0.42 C ATOM 319 CD ARG A 25 -3.942 -5.653 -1.984 1.00 0.54 C ATOM 320 NE ARG A 25 -4.412 -6.766 -1.165 1.00 0.44 N ATOM 321 CZ ARG A 25 -4.205 -8.059 -1.425 1.00 0.69 C ATOM 322 NH1 ARG A 25 -3.280 -8.419 -2.314 1.00 0.79 N ATOM 323 NH2 ARG A 25 -4.959 -8.953 -0.793 1.00 1.26 N ATOM 0 H ARG A 25 -6.944 -2.854 -2.176 1.00 0.26 H new ATOM 0 HA ARG A 25 -4.686 -1.802 -0.997 1.00 0.28 H new ATOM 0 HB2 ARG A 25 -5.087 -3.618 -3.389 1.00 0.49 H new ATOM 0 HB3 ARG A 25 -3.478 -3.143 -2.881 1.00 0.49 H new ATOM 0 HG2 ARG A 25 -3.960 -4.016 -0.581 1.00 0.42 H new ATOM 0 HG3 ARG A 25 -5.553 -4.516 -1.113 1.00 0.42 H new ATOM 0 HD2 ARG A 25 -4.239 -5.799 -3.022 1.00 0.54 H new ATOM 0 HD3 ARG A 25 -2.853 -5.608 -1.968 1.00 0.54 H new ATOM 0 HE ARG A 25 -4.942 -6.537 -0.324 1.00 0.44 H new ATOM 0 HH11 ARG A 25 -2.731 -7.707 -2.795 1.00 0.79 H new ATOM 0 HH12 ARG A 25 -3.121 -9.407 -2.513 1.00 0.79 H new ATOM 0 HH21 ARG A 25 -5.671 -8.643 -0.131 1.00 1.26 H new ATOM 0 HH22 ARG A 25 -4.826 -9.949 -0.970 1.00 1.26 H new ATOM 337 N THR A 26 -5.155 -0.793 -4.146 1.00 0.40 N ATOM 338 CA THR A 26 -4.718 0.079 -5.218 1.00 0.49 C ATOM 339 C THR A 26 -4.259 1.450 -4.734 1.00 0.49 C ATOM 340 O THR A 26 -3.135 1.811 -5.066 1.00 0.53 O ATOM 341 CB THR A 26 -5.774 0.138 -6.330 1.00 0.51 C ATOM 342 OG1 THR A 26 -6.234 -1.179 -6.592 1.00 0.62 O ATOM 343 CG2 THR A 26 -5.185 0.744 -7.605 1.00 0.77 C ATOM 0 H THR A 26 -5.954 -1.370 -4.408 1.00 0.40 H new ATOM 0 HA THR A 26 -3.819 -0.359 -5.652 1.00 0.49 H new ATOM 0 HB THR A 26 -6.602 0.768 -6.006 1.00 0.51 H new ATOM 0 HG1 THR A 26 -7.014 -1.371 -6.030 1.00 0.62 H new ATOM 0 HG21 THR A 26 -5.951 0.776 -8.380 1.00 0.77 H new ATOM 0 HG22 THR A 26 -4.835 1.755 -7.399 1.00 0.77 H new ATOM 0 HG23 THR A 26 -4.349 0.133 -7.946 1.00 0.77 H new ATOM 351 N GLY A 27 -5.041 2.193 -3.950 1.00 0.52 N ATOM 352 CA GLY A 27 -4.565 3.496 -3.497 1.00 0.57 C ATOM 353 C GLY A 27 -3.235 3.372 -2.735 1.00 0.48 C ATOM 354 O GLY A 27 -2.240 4.028 -3.052 1.00 0.50 O ATOM 0 H GLY A 27 -5.971 1.928 -3.626 1.00 0.52 H new ATOM 0 HA2 GLY A 27 -4.435 4.156 -4.355 1.00 0.57 H new ATOM 0 HA3 GLY A 27 -5.314 3.955 -2.852 1.00 0.57 H new ATOM 358 N CYS A 28 -3.213 2.489 -1.741 1.00 0.47 N ATOM 359 CA CYS A 28 -2.079 2.220 -0.865 1.00 0.43 C ATOM 360 C CYS A 28 -0.876 1.748 -1.675 1.00 0.38 C ATOM 361 O CYS A 28 0.251 2.210 -1.517 1.00 0.44 O ATOM 362 CB CYS A 28 -2.533 1.142 0.122 1.00 0.38 C ATOM 363 SG CYS A 28 -1.415 0.685 1.449 1.00 0.51 S ATOM 0 H CYS A 28 -4.025 1.914 -1.514 1.00 0.47 H new ATOM 0 HA CYS A 28 -1.769 3.121 -0.336 1.00 0.43 H new ATOM 0 HB2 CYS A 28 -3.467 1.476 0.573 1.00 0.38 H new ATOM 0 HB3 CYS A 28 -2.759 0.241 -0.449 1.00 0.38 H new ATOM 368 N TYR A 29 -1.138 0.803 -2.568 1.00 0.36 N ATOM 369 CA TYR A 29 -0.148 0.071 -3.318 1.00 0.36 C ATOM 370 C TYR A 29 0.490 1.057 -4.283 1.00 0.37 C ATOM 371 O TYR A 29 1.701 1.220 -4.264 1.00 0.35 O ATOM 372 CB TYR A 29 -0.822 -1.100 -4.050 1.00 0.42 C ATOM 373 CG TYR A 29 -0.088 -2.411 -3.911 1.00 0.47 C ATOM 374 CD1 TYR A 29 -0.364 -3.207 -2.786 1.00 0.56 C ATOM 375 CD2 TYR A 29 0.777 -2.888 -4.911 1.00 0.69 C ATOM 376 CE1 TYR A 29 0.181 -4.493 -2.678 1.00 0.55 C ATOM 377 CE2 TYR A 29 1.287 -4.195 -4.820 1.00 0.83 C ATOM 378 CZ TYR A 29 0.977 -5.001 -3.713 1.00 0.65 C ATOM 379 OH TYR A 29 1.170 -6.349 -3.764 1.00 0.97 O ATOM 0 H TYR A 29 -2.092 0.519 -2.793 1.00 0.36 H new ATOM 0 HA TYR A 29 0.620 -0.358 -2.675 1.00 0.36 H new ATOM 0 HB2 TYR A 29 -1.836 -1.220 -3.667 1.00 0.42 H new ATOM 0 HB3 TYR A 29 -0.908 -0.853 -5.108 1.00 0.42 H new ATOM 0 HD1 TYR A 29 -1.000 -2.825 -2.001 1.00 0.56 H new ATOM 0 HD2 TYR A 29 1.048 -2.255 -5.743 1.00 0.69 H new ATOM 0 HE1 TYR A 29 -0.012 -5.091 -1.800 1.00 0.55 H new ATOM 0 HE2 TYR A 29 1.920 -4.581 -5.605 1.00 0.83 H new ATOM 0 HH TYR A 29 1.740 -6.569 -4.530 1.00 0.97 H new ATOM 389 N MET A 30 -0.329 1.734 -5.099 1.00 0.42 N ATOM 390 CA MET A 30 0.108 2.765 -6.025 1.00 0.49 C ATOM 391 C MET A 30 1.077 3.734 -5.358 1.00 0.43 C ATOM 392 O MET A 30 2.075 4.106 -5.970 1.00 0.44 O ATOM 393 CB MET A 30 -1.087 3.521 -6.621 1.00 0.62 C ATOM 394 CG MET A 30 -1.707 2.757 -7.800 1.00 0.77 C ATOM 395 SD MET A 30 -2.824 3.740 -8.833 1.00 2.28 S ATOM 396 CE MET A 30 -2.662 2.871 -10.409 1.00 2.68 C ATOM 0 H MET A 30 -1.335 1.570 -5.127 1.00 0.42 H new ATOM 0 HA MET A 30 0.635 2.268 -6.840 1.00 0.49 H new ATOM 0 HB2 MET A 30 -1.842 3.676 -5.850 1.00 0.62 H new ATOM 0 HB3 MET A 30 -0.765 4.507 -6.955 1.00 0.62 H new ATOM 0 HG2 MET A 30 -0.904 2.367 -8.426 1.00 0.77 H new ATOM 0 HG3 MET A 30 -2.254 1.898 -7.412 1.00 0.77 H new ATOM 0 HE1 MET A 30 -3.291 3.354 -11.157 1.00 2.68 H new ATOM 0 HE2 MET A 30 -1.622 2.900 -10.735 1.00 2.68 H new ATOM 0 HE3 MET A 30 -2.975 1.834 -10.287 1.00 2.68 H new ATOM 406 N TYR A 31 0.811 4.134 -4.113 1.00 0.41 N ATOM 407 CA TYR A 31 1.735 5.008 -3.417 1.00 0.40 C ATOM 408 C TYR A 31 3.121 4.371 -3.359 1.00 0.31 C ATOM 409 O TYR A 31 4.055 4.876 -3.972 1.00 0.31 O ATOM 410 CB TYR A 31 1.249 5.354 -2.011 1.00 0.45 C ATOM 411 CG TYR A 31 2.182 6.329 -1.336 1.00 0.49 C ATOM 412 CD1 TYR A 31 2.065 7.699 -1.624 1.00 0.71 C ATOM 413 CD2 TYR A 31 3.210 5.883 -0.480 1.00 0.51 C ATOM 414 CE1 TYR A 31 2.947 8.617 -1.037 1.00 0.94 C ATOM 415 CE2 TYR A 31 4.092 6.805 0.108 1.00 0.69 C ATOM 416 CZ TYR A 31 3.943 8.174 -0.152 1.00 0.90 C ATOM 417 OH TYR A 31 4.830 9.074 0.358 1.00 1.22 O ATOM 0 H TYR A 31 -0.019 3.870 -3.582 1.00 0.41 H new ATOM 0 HA TYR A 31 1.791 5.940 -3.979 1.00 0.40 H new ATOM 0 HB2 TYR A 31 0.248 5.782 -2.064 1.00 0.45 H new ATOM 0 HB3 TYR A 31 1.175 4.445 -1.415 1.00 0.45 H new ATOM 0 HD1 TYR A 31 1.295 8.045 -2.298 1.00 0.71 H new ATOM 0 HD2 TYR A 31 3.320 4.828 -0.276 1.00 0.51 H new ATOM 0 HE1 TYR A 31 2.860 9.669 -1.266 1.00 0.94 H new ATOM 0 HE2 TYR A 31 4.882 6.460 0.758 1.00 0.69 H new ATOM 0 HH TYR A 31 5.456 8.614 0.955 1.00 1.22 H new ATOM 427 N ILE A 32 3.271 3.269 -2.627 1.00 0.28 N ATOM 428 CA ILE A 32 4.557 2.591 -2.474 1.00 0.26 C ATOM 429 C ILE A 32 5.185 2.361 -3.846 1.00 0.27 C ATOM 430 O ILE A 32 6.355 2.644 -4.077 1.00 0.30 O ATOM 431 CB ILE A 32 4.322 1.265 -1.742 1.00 0.28 C ATOM 432 CG1 ILE A 32 3.984 1.547 -0.278 1.00 0.56 C ATOM 433 CG2 ILE A 32 5.528 0.318 -1.743 1.00 0.47 C ATOM 434 CD1 ILE A 32 3.006 0.496 0.202 1.00 0.36 C ATOM 0 H ILE A 32 2.505 2.821 -2.124 1.00 0.28 H new ATOM 0 HA ILE A 32 5.246 3.203 -1.891 1.00 0.26 H new ATOM 0 HB ILE A 32 3.511 0.778 -2.283 1.00 0.28 H new ATOM 0 HG12 ILE A 32 4.889 1.528 0.330 1.00 0.56 H new ATOM 0 HG13 ILE A 32 3.551 2.542 -0.174 1.00 0.56 H new ATOM 0 HG21 ILE A 32 5.274 -0.595 -1.204 1.00 0.47 H new ATOM 0 HG22 ILE A 32 5.795 0.070 -2.770 1.00 0.47 H new ATOM 0 HG23 ILE A 32 6.373 0.804 -1.255 1.00 0.47 H new ATOM 0 HD11 ILE A 32 2.754 0.683 1.246 1.00 0.36 H new ATOM 0 HD12 ILE A 32 2.100 0.539 -0.403 1.00 0.36 H new ATOM 0 HD13 ILE A 32 3.458 -0.491 0.109 1.00 0.36 H new ATOM 446 N TYR A 33 4.366 1.897 -4.770 1.00 0.33 N ATOM 447 CA TYR A 33 4.722 1.518 -6.118 1.00 0.40 C ATOM 448 C TYR A 33 5.242 2.737 -6.904 1.00 0.46 C ATOM 449 O TYR A 33 5.950 2.582 -7.893 1.00 0.58 O ATOM 450 CB TYR A 33 3.448 0.900 -6.681 1.00 0.40 C ATOM 451 CG TYR A 33 3.515 0.246 -8.041 1.00 0.49 C ATOM 452 CD1 TYR A 33 3.649 -1.156 -8.080 1.00 0.69 C ATOM 453 CD2 TYR A 33 3.085 0.934 -9.189 1.00 0.69 C ATOM 454 CE1 TYR A 33 3.225 -1.879 -9.203 1.00 1.04 C ATOM 455 CE2 TYR A 33 2.689 0.207 -10.324 1.00 0.96 C ATOM 456 CZ TYR A 33 2.727 -1.199 -10.321 1.00 1.14 C ATOM 457 OH TYR A 33 2.100 -1.904 -11.306 1.00 1.86 O ATOM 0 H TYR A 33 3.371 1.768 -4.584 1.00 0.33 H new ATOM 0 HA TYR A 33 5.543 0.804 -6.177 1.00 0.40 H new ATOM 0 HB2 TYR A 33 3.097 0.153 -5.969 1.00 0.40 H new ATOM 0 HB3 TYR A 33 2.689 1.681 -6.724 1.00 0.40 H new ATOM 0 HD1 TYR A 33 4.081 -1.677 -7.239 1.00 0.69 H new ATOM 0 HD2 TYR A 33 3.059 2.014 -9.198 1.00 0.69 H new ATOM 0 HE1 TYR A 33 3.282 -2.957 -9.206 1.00 1.04 H new ATOM 0 HE2 TYR A 33 2.353 0.732 -11.206 1.00 0.96 H new ATOM 0 HH TYR A 33 1.810 -1.291 -12.013 1.00 1.86 H new ATOM 467 N SER A 34 4.908 3.951 -6.452 1.00 0.45 N ATOM 468 CA SER A 34 5.379 5.223 -6.988 1.00 0.62 C ATOM 469 C SER A 34 6.381 5.941 -6.078 1.00 0.47 C ATOM 470 O SER A 34 6.806 7.050 -6.398 1.00 0.71 O ATOM 471 CB SER A 34 4.168 6.137 -7.157 1.00 0.92 C ATOM 472 OG SER A 34 3.237 5.525 -8.032 1.00 1.43 O ATOM 0 H SER A 34 4.271 4.074 -5.665 1.00 0.45 H new ATOM 0 HA SER A 34 5.889 5.008 -7.927 1.00 0.62 H new ATOM 0 HB2 SER A 34 3.704 6.327 -6.189 1.00 0.92 H new ATOM 0 HB3 SER A 34 4.480 7.102 -7.556 1.00 0.92 H new ATOM 0 HG SER A 34 2.657 4.922 -7.522 1.00 1.43 H new ATOM 478 N ASN A 35 6.686 5.397 -4.900 1.00 0.33 N ATOM 479 CA ASN A 35 7.397 6.139 -3.863 1.00 0.37 C ATOM 480 C ASN A 35 8.561 5.395 -3.231 1.00 0.41 C ATOM 481 O ASN A 35 9.437 6.026 -2.636 1.00 0.65 O ATOM 482 CB ASN A 35 6.427 6.573 -2.752 1.00 0.41 C ATOM 483 CG ASN A 35 5.588 7.788 -3.132 1.00 0.49 C ATOM 484 OD1 ASN A 35 5.863 8.905 -2.703 1.00 0.68 O ATOM 485 ND2 ASN A 35 4.552 7.591 -3.929 1.00 0.46 N ATOM 0 H ASN A 35 6.449 4.439 -4.641 1.00 0.33 H new ATOM 0 HA ASN A 35 7.821 7.001 -4.379 1.00 0.37 H new ATOM 0 HB2 ASN A 35 5.764 5.742 -2.512 1.00 0.41 H new ATOM 0 HB3 ASN A 35 6.995 6.799 -1.850 1.00 0.41 H new ATOM 0 HD21 ASN A 35 3.961 8.377 -4.200 1.00 0.46 H new ATOM 0 HD22 ASN A 35 4.344 6.653 -4.273 1.00 0.46 H new ATOM 492 N CYS A 36 8.559 4.073 -3.300 1.00 0.34 N ATOM 493 CA CYS A 36 9.373 3.202 -2.464 1.00 0.33 C ATOM 494 C CYS A 36 10.273 2.357 -3.353 1.00 0.42 C ATOM 495 O CYS A 36 9.915 2.124 -4.506 1.00 0.40 O ATOM 496 CB CYS A 36 8.427 2.243 -1.745 1.00 0.41 C ATOM 497 SG CYS A 36 8.859 1.769 -0.078 1.00 0.79 S ATOM 0 H CYS A 36 7.973 3.560 -3.959 1.00 0.34 H new ATOM 0 HA CYS A 36 9.967 3.794 -1.768 1.00 0.33 H new ATOM 0 HB2 CYS A 36 7.437 2.699 -1.721 1.00 0.41 H new ATOM 0 HB3 CYS A 36 8.346 1.336 -2.344 1.00 0.41 H new ATOM 502 N PRO A 37 11.383 1.814 -2.847 1.00 0.76 N ATOM 503 CA PRO A 37 12.070 0.752 -3.546 1.00 1.10 C ATOM 504 C PRO A 37 11.156 -0.472 -3.686 1.00 1.21 C ATOM 505 O PRO A 37 10.269 -0.688 -2.851 1.00 1.39 O ATOM 506 CB PRO A 37 13.336 0.449 -2.741 1.00 1.62 C ATOM 507 CG PRO A 37 13.071 1.064 -1.367 1.00 1.34 C ATOM 508 CD PRO A 37 12.055 2.175 -1.621 1.00 0.82 C ATOM 0 HA PRO A 37 12.340 1.041 -4.562 1.00 1.10 H new ATOM 0 HB2 PRO A 37 13.513 -0.624 -2.668 1.00 1.62 H new ATOM 0 HB3 PRO A 37 14.218 0.887 -3.208 1.00 1.62 H new ATOM 0 HG2 PRO A 37 12.679 0.322 -0.671 1.00 1.34 H new ATOM 0 HG3 PRO A 37 13.987 1.460 -0.928 1.00 1.34 H new ATOM 0 HD2 PRO A 37 11.348 2.256 -0.795 1.00 0.82 H new ATOM 0 HD3 PRO A 37 12.548 3.143 -1.714 1.00 0.82 H new ATOM 516 N PRO A 38 11.356 -1.298 -4.722 1.00 1.32 N ATOM 517 CA PRO A 38 12.404 -1.166 -5.729 1.00 1.32 C ATOM 518 C PRO A 38 12.077 -0.129 -6.820 1.00 0.96 C ATOM 519 O PRO A 38 12.885 0.081 -7.724 1.00 1.24 O ATOM 520 CB PRO A 38 12.530 -2.572 -6.325 1.00 1.66 C ATOM 521 CG PRO A 38 11.117 -3.141 -6.203 1.00 1.71 C ATOM 522 CD PRO A 38 10.637 -2.552 -4.879 1.00 1.63 C ATOM 0 HA PRO A 38 13.330 -0.801 -5.285 1.00 1.32 H new ATOM 0 HB2 PRO A 38 12.861 -2.539 -7.363 1.00 1.66 H new ATOM 0 HB3 PRO A 38 13.254 -3.176 -5.778 1.00 1.66 H new ATOM 0 HG2 PRO A 38 10.484 -2.836 -7.036 1.00 1.71 H new ATOM 0 HG3 PRO A 38 11.118 -4.231 -6.186 1.00 1.71 H new ATOM 0 HD2 PRO A 38 9.560 -2.387 -4.892 1.00 1.63 H new ATOM 0 HD3 PRO A 38 10.846 -3.229 -4.051 1.00 1.63 H new ATOM 530 N TYR A 39 10.903 0.501 -6.783 1.00 0.76 N ATOM 531 CA TYR A 39 10.452 1.404 -7.833 1.00 1.00 C ATOM 532 C TYR A 39 11.282 2.688 -7.804 1.00 1.42 C ATOM 533 O TYR A 39 11.952 3.027 -8.781 1.00 1.88 O ATOM 534 CB TYR A 39 8.950 1.682 -7.674 1.00 1.24 C ATOM 535 CG TYR A 39 8.129 0.437 -7.410 1.00 1.45 C ATOM 536 CD1 TYR A 39 7.676 -0.357 -8.479 1.00 2.11 C ATOM 537 CD2 TYR A 39 7.900 0.024 -6.085 1.00 1.26 C ATOM 538 CE1 TYR A 39 7.042 -1.584 -8.218 1.00 2.54 C ATOM 539 CE2 TYR A 39 7.264 -1.197 -5.827 1.00 1.67 C ATOM 540 CZ TYR A 39 6.849 -2.007 -6.893 1.00 2.29 C ATOM 541 OH TYR A 39 6.379 -3.261 -6.657 1.00 2.69 O ATOM 0 H TYR A 39 10.237 0.396 -6.018 1.00 0.76 H new ATOM 0 HA TYR A 39 10.597 0.940 -8.809 1.00 1.00 H new ATOM 0 HB2 TYR A 39 8.804 2.385 -6.854 1.00 1.24 H new ATOM 0 HB3 TYR A 39 8.581 2.166 -8.578 1.00 1.24 H new ATOM 0 HD1 TYR A 39 7.815 -0.025 -9.497 1.00 2.11 H new ATOM 0 HD2 TYR A 39 8.216 0.650 -5.264 1.00 1.26 H new ATOM 0 HE1 TYR A 39 6.703 -2.202 -9.037 1.00 2.54 H new ATOM 0 HE2 TYR A 39 7.094 -1.514 -4.809 1.00 1.67 H new ATOM 0 HH TYR A 39 6.628 -3.539 -5.751 1.00 2.69 H new ATOM 551 N VAL A 40 11.198 3.408 -6.691 1.00 1.44 N ATOM 552 CA VAL A 40 11.969 4.595 -6.382 1.00 2.15 C ATOM 553 C VAL A 40 13.156 4.176 -5.509 1.00 4.17 C ATOM 554 O VAL A 40 13.403 2.983 -5.382 1.00 5.32 O ATOM 555 CB VAL A 40 11.022 5.572 -5.689 1.00 1.18 C ATOM 556 CG1 VAL A 40 11.689 6.869 -5.245 1.00 1.83 C ATOM 557 CG2 VAL A 40 9.850 5.920 -6.615 1.00 2.29 C ATOM 558 OXT VAL A 40 14.064 4.970 -5.278 1.00 5.19 O ATOM 0 H VAL A 40 10.552 3.161 -5.941 1.00 1.44 H new ATOM 0 HA VAL A 40 12.380 5.088 -7.263 1.00 2.15 H new ATOM 0 HB VAL A 40 10.678 5.059 -4.791 1.00 1.18 H new ATOM 0 HG11 VAL A 40 10.952 7.510 -4.762 1.00 1.83 H new ATOM 0 HG12 VAL A 40 12.491 6.644 -4.542 1.00 1.83 H new ATOM 0 HG13 VAL A 40 12.102 7.382 -6.114 1.00 1.83 H new ATOM 0 HG21 VAL A 40 9.182 6.617 -6.110 1.00 2.29 H new ATOM 0 HG22 VAL A 40 10.231 6.379 -7.527 1.00 2.29 H new ATOM 0 HG23 VAL A 40 9.303 5.011 -6.867 1.00 2.29 H new