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 Set 1.1: A 31 TYR OH : rot 79:sc= 0.163 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.863 K(o=1,f=-0.49) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.046) USER MOD Single : A 9 GLN : amide:sc= -0.0575 X(o=-0.058,f=-0.49) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00913 USER MOD Single : A 17 SER OG : rot -94:sc= 1.08 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.18 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.2 USER MOD Single : A 29 TYR OH : rot 30:sc= 1.18 USER MOD Single : A 30 MET CE :methyl 160:sc= -0.616 (180deg=-1.37) 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 39 TYR OH : rot -168:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -5.633 3.103 8.132 1.00 1.15 N ATOM 16 CA ALA A 2 -5.087 1.803 7.820 1.00 0.57 C ATOM 17 C ALA A 2 -4.211 1.949 6.593 1.00 0.51 C ATOM 18 O ALA A 2 -3.006 2.164 6.696 1.00 0.57 O ATOM 19 CB ALA A 2 -6.246 0.809 7.618 1.00 1.43 C ATOM 0 HA ALA A 2 -4.471 1.411 8.629 1.00 0.57 H new ATOM 0 HB1 ALA A 2 -5.844 -0.176 7.382 1.00 1.43 H new ATOM 0 HB2 ALA A 2 -6.838 0.750 8.531 1.00 1.43 H new ATOM 0 HB3 ALA A 2 -6.878 1.149 6.798 1.00 1.43 H new ATOM 25 N CYS A 3 -4.843 1.844 5.433 1.00 0.61 N ATOM 26 CA CYS A 3 -4.176 1.697 4.151 1.00 0.66 C ATOM 27 C CYS A 3 -3.116 2.787 3.980 1.00 0.67 C ATOM 28 O CYS A 3 -1.940 2.501 3.770 1.00 0.66 O ATOM 29 CB CYS A 3 -5.225 1.781 3.046 1.00 0.79 C ATOM 30 SG CYS A 3 -6.156 0.282 2.661 1.00 0.73 S ATOM 0 H CYS A 3 -5.860 1.859 5.357 1.00 0.61 H new ATOM 0 HA CYS A 3 -3.672 0.732 4.099 1.00 0.66 H new ATOM 0 HB2 CYS A 3 -5.938 2.559 3.318 1.00 0.79 H new ATOM 0 HB3 CYS A 3 -4.727 2.111 2.134 1.00 0.79 H new ATOM 35 N GLU A 4 -3.514 4.046 4.150 1.00 0.73 N ATOM 36 CA GLU A 4 -2.601 5.172 4.002 1.00 0.81 C ATOM 37 C GLU A 4 -1.391 4.966 4.910 1.00 0.67 C ATOM 38 O GLU A 4 -0.259 5.143 4.488 1.00 0.67 O ATOM 39 CB GLU A 4 -3.294 6.508 4.328 1.00 1.09 C ATOM 40 CG GLU A 4 -3.173 7.577 3.231 1.00 2.01 C ATOM 41 CD GLU A 4 -4.212 7.435 2.146 1.00 2.20 C ATOM 42 OE1 GLU A 4 -5.372 7.813 2.412 1.00 2.80 O ATOM 43 OE2 GLU A 4 -3.854 6.990 1.035 1.00 3.41 O ATOM 0 H GLU A 4 -4.469 4.311 4.392 1.00 0.73 H new ATOM 0 HA GLU A 4 -2.276 5.218 2.963 1.00 0.81 H new ATOM 0 HB2 GLU A 4 -4.351 6.317 4.516 1.00 1.09 H new ATOM 0 HB3 GLU A 4 -2.872 6.905 5.251 1.00 1.09 H new ATOM 0 HG2 GLU A 4 -3.262 8.565 3.684 1.00 2.01 H new ATOM 0 HG3 GLU A 4 -2.180 7.519 2.784 1.00 2.01 H new ATOM 50 N GLN A 5 -1.625 4.596 6.167 1.00 0.64 N ATOM 51 CA GLN A 5 -0.563 4.491 7.151 1.00 0.65 C ATOM 52 C GLN A 5 0.412 3.364 6.795 1.00 0.58 C ATOM 53 O GLN A 5 1.613 3.492 7.042 1.00 0.63 O ATOM 54 CB GLN A 5 -1.148 4.311 8.554 1.00 0.75 C ATOM 55 CG GLN A 5 -2.157 5.410 8.904 1.00 1.99 C ATOM 56 CD GLN A 5 -2.668 5.231 10.326 1.00 2.47 C ATOM 57 OE1 GLN A 5 -3.697 4.603 10.561 1.00 3.64 O ATOM 58 NE2 GLN A 5 -1.949 5.744 11.313 1.00 2.85 N ATOM 0 H GLN A 5 -2.551 4.363 6.525 1.00 0.64 H new ATOM 0 HA GLN A 5 0.006 5.421 7.143 1.00 0.65 H new ATOM 0 HB2 GLN A 5 -1.635 3.338 8.621 1.00 0.75 H new ATOM 0 HB3 GLN A 5 -0.340 4.315 9.286 1.00 0.75 H new ATOM 0 HG2 GLN A 5 -1.688 6.389 8.800 1.00 1.99 H new ATOM 0 HG3 GLN A 5 -2.993 5.381 8.205 1.00 1.99 H new ATOM 0 HE21 GLN A 5 -1.096 6.264 11.106 1.00 2.85 H new ATOM 0 HE22 GLN A 5 -2.248 5.619 12.280 1.00 2.85 H new ATOM 67 N ALA A 6 -0.084 2.266 6.215 1.00 0.53 N ATOM 68 CA ALA A 6 0.790 1.245 5.652 1.00 0.51 C ATOM 69 C ALA A 6 1.685 1.874 4.592 1.00 0.46 C ATOM 70 O ALA A 6 2.909 1.727 4.598 1.00 0.51 O ATOM 71 CB ALA A 6 -0.045 0.129 5.019 1.00 0.56 C ATOM 0 H ALA A 6 -1.080 2.067 6.126 1.00 0.53 H new ATOM 0 HA ALA A 6 1.404 0.822 6.447 1.00 0.51 H new ATOM 0 HB1 ALA A 6 0.618 -0.629 4.601 1.00 0.56 H new ATOM 0 HB2 ALA A 6 -0.682 -0.325 5.779 1.00 0.56 H new ATOM 0 HB3 ALA A 6 -0.666 0.545 4.226 1.00 0.56 H new ATOM 77 N ALA A 7 1.058 2.562 3.647 1.00 0.42 N ATOM 78 CA ALA A 7 1.766 3.081 2.498 1.00 0.38 C ATOM 79 C ALA A 7 2.741 4.195 2.858 1.00 0.43 C ATOM 80 O ALA A 7 3.837 4.257 2.300 1.00 0.46 O ATOM 81 CB ALA A 7 0.769 3.403 1.398 1.00 0.35 C ATOM 0 H ALA A 7 0.060 2.771 3.659 1.00 0.42 H new ATOM 0 HA ALA A 7 2.429 2.315 2.096 1.00 0.38 H new ATOM 0 HB1 ALA A 7 1.299 3.795 0.530 1.00 0.35 H new ATOM 0 HB2 ALA A 7 0.232 2.497 1.117 1.00 0.35 H new ATOM 0 HB3 ALA A 7 0.060 4.149 1.757 1.00 0.35 H new ATOM 87 N ILE A 8 2.406 5.004 3.853 1.00 0.48 N ATOM 88 CA ILE A 8 3.315 5.945 4.473 1.00 0.54 C ATOM 89 C ILE A 8 4.522 5.166 5.002 1.00 0.46 C ATOM 90 O ILE A 8 5.664 5.564 4.760 1.00 0.52 O ATOM 91 CB ILE A 8 2.552 6.761 5.543 1.00 0.68 C ATOM 92 CG1 ILE A 8 2.175 8.157 5.029 1.00 0.80 C ATOM 93 CG2 ILE A 8 3.329 6.940 6.841 1.00 0.88 C ATOM 94 CD1 ILE A 8 1.057 8.082 3.996 1.00 0.96 C ATOM 0 H ILE A 8 1.470 5.021 4.258 1.00 0.48 H new ATOM 0 HA ILE A 8 3.701 6.678 3.765 1.00 0.54 H new ATOM 0 HB ILE A 8 1.658 6.172 5.749 1.00 0.68 H new ATOM 0 HG12 ILE A 8 1.860 8.782 5.865 1.00 0.80 H new ATOM 0 HG13 ILE A 8 3.050 8.633 4.587 1.00 0.80 H new ATOM 0 HG21 ILE A 8 2.733 7.521 7.545 1.00 0.88 H new ATOM 0 HG22 ILE A 8 3.548 5.963 7.272 1.00 0.88 H new ATOM 0 HG23 ILE A 8 4.263 7.464 6.637 1.00 0.88 H new ATOM 0 HD11 ILE A 8 0.812 9.087 3.651 1.00 0.96 H new ATOM 0 HD12 ILE A 8 1.383 7.477 3.150 1.00 0.96 H new ATOM 0 HD13 ILE A 8 0.175 7.628 4.447 1.00 0.96 H new ATOM 106 N GLN A 9 4.300 4.032 5.677 1.00 0.45 N ATOM 107 CA GLN A 9 5.394 3.323 6.317 1.00 0.49 C ATOM 108 C GLN A 9 6.351 2.795 5.230 1.00 0.52 C ATOM 109 O GLN A 9 7.549 2.671 5.490 1.00 0.79 O ATOM 110 CB GLN A 9 4.876 2.173 7.199 1.00 0.45 C ATOM 111 CG GLN A 9 5.981 1.724 8.168 1.00 0.57 C ATOM 112 CD GLN A 9 6.012 0.230 8.464 1.00 1.85 C ATOM 113 OE1 GLN A 9 4.985 -0.410 8.661 1.00 3.13 O ATOM 114 NE2 GLN A 9 7.204 -0.352 8.496 1.00 3.01 N ATOM 0 H GLN A 9 3.384 3.597 5.789 1.00 0.45 H new ATOM 0 HA GLN A 9 5.930 4.010 6.972 1.00 0.49 H new ATOM 0 HB2 GLN A 9 3.999 2.498 7.758 1.00 0.45 H new ATOM 0 HB3 GLN A 9 4.564 1.336 6.575 1.00 0.45 H new ATOM 0 HG2 GLN A 9 6.946 2.017 7.755 1.00 0.57 H new ATOM 0 HG3 GLN A 9 5.860 2.263 9.108 1.00 0.57 H new ATOM 0 HE21 GLN A 9 8.046 0.200 8.329 1.00 3.01 H new ATOM 0 HE22 GLN A 9 7.279 -1.351 8.687 1.00 3.01 H new ATOM 123 N CYS A 10 5.843 2.497 4.025 1.00 0.41 N ATOM 124 CA CYS A 10 6.615 2.079 2.842 1.00 0.41 C ATOM 125 C CYS A 10 6.775 0.558 2.848 1.00 0.44 C ATOM 126 O CYS A 10 7.893 0.054 2.780 1.00 0.54 O ATOM 127 CB CYS A 10 7.978 2.807 2.757 1.00 0.47 C ATOM 128 SG CYS A 10 8.688 3.155 1.132 1.00 0.67 S ATOM 0 H CYS A 10 4.841 2.542 3.839 1.00 0.41 H new ATOM 0 HA CYS A 10 6.065 2.366 1.946 1.00 0.41 H new ATOM 0 HB2 CYS A 10 7.876 3.757 3.282 1.00 0.47 H new ATOM 0 HB3 CYS A 10 8.703 2.212 3.312 1.00 0.47 H new ATOM 133 N VAL A 11 5.672 -0.188 2.969 1.00 0.41 N ATOM 134 CA VAL A 11 5.671 -1.648 3.022 1.00 0.43 C ATOM 135 C VAL A 11 4.583 -2.187 2.094 1.00 0.37 C ATOM 136 O VAL A 11 3.397 -2.097 2.416 1.00 0.32 O ATOM 137 CB VAL A 11 5.464 -2.194 4.436 1.00 0.45 C ATOM 138 CG1 VAL A 11 6.646 -3.037 4.916 1.00 0.59 C ATOM 139 CG2 VAL A 11 5.211 -1.090 5.444 1.00 0.54 C ATOM 0 H VAL A 11 4.738 0.217 3.034 1.00 0.41 H new ATOM 0 HA VAL A 11 6.655 -1.985 2.696 1.00 0.43 H new ATOM 0 HB VAL A 11 4.581 -2.830 4.371 1.00 0.45 H new ATOM 0 HG11 VAL A 11 6.448 -3.400 5.925 1.00 0.59 H new ATOM 0 HG12 VAL A 11 6.784 -3.885 4.246 1.00 0.59 H new ATOM 0 HG13 VAL A 11 7.550 -2.427 4.921 1.00 0.59 H new ATOM 0 HG21 VAL A 11 5.070 -1.526 6.433 1.00 0.54 H new ATOM 0 HG22 VAL A 11 6.065 -0.413 5.464 1.00 0.54 H new ATOM 0 HG23 VAL A 11 4.316 -0.537 5.160 1.00 0.54 H new ATOM 149 N GLU A 12 4.968 -2.750 0.952 1.00 0.44 N ATOM 150 CA GLU A 12 4.036 -3.293 -0.032 1.00 0.48 C ATOM 151 C GLU A 12 3.120 -4.294 0.664 1.00 0.39 C ATOM 152 O GLU A 12 1.891 -4.252 0.560 1.00 0.52 O ATOM 153 CB GLU A 12 4.818 -3.901 -1.209 1.00 0.69 C ATOM 154 CG GLU A 12 3.930 -4.190 -2.427 1.00 1.13 C ATOM 155 CD GLU A 12 4.670 -4.965 -3.500 1.00 1.08 C ATOM 156 OE1 GLU A 12 5.896 -4.756 -3.609 1.00 1.35 O ATOM 157 OE2 GLU A 12 4.032 -5.767 -4.222 1.00 2.13 O ATOM 0 H GLU A 12 5.947 -2.843 0.681 1.00 0.44 H new ATOM 0 HA GLU A 12 3.406 -2.509 -0.453 1.00 0.48 H new ATOM 0 HB2 GLU A 12 5.616 -3.218 -1.501 1.00 0.69 H new ATOM 0 HB3 GLU A 12 5.294 -4.826 -0.884 1.00 0.69 H new ATOM 0 HG2 GLU A 12 3.054 -4.756 -2.110 1.00 1.13 H new ATOM 0 HG3 GLU A 12 3.569 -3.250 -2.843 1.00 1.13 H new ATOM 164 N SER A 13 3.742 -5.152 1.459 1.00 0.32 N ATOM 165 CA SER A 13 3.031 -6.216 2.136 1.00 0.54 C ATOM 166 C SER A 13 2.275 -5.751 3.379 1.00 0.57 C ATOM 167 O SER A 13 1.630 -6.575 4.034 1.00 1.03 O ATOM 168 CB SER A 13 3.991 -7.365 2.425 1.00 0.89 C ATOM 169 OG SER A 13 5.131 -6.888 3.118 1.00 1.41 O ATOM 0 H SER A 13 4.744 -5.128 1.649 1.00 0.32 H new ATOM 0 HA SER A 13 2.249 -6.573 1.466 1.00 0.54 H new ATOM 0 HB2 SER A 13 3.488 -8.128 3.019 1.00 0.89 H new ATOM 0 HB3 SER A 13 4.295 -7.838 1.491 1.00 0.89 H new ATOM 0 HG SER A 13 5.739 -7.634 3.300 1.00 1.41 H new ATOM 175 N ALA A 14 2.325 -4.456 3.707 1.00 0.36 N ATOM 176 CA ALA A 14 1.370 -3.887 4.637 1.00 0.39 C ATOM 177 C ALA A 14 0.073 -3.633 3.877 1.00 0.34 C ATOM 178 O ALA A 14 -0.944 -4.186 4.269 1.00 0.46 O ATOM 179 CB ALA A 14 1.911 -2.648 5.347 1.00 0.43 C ATOM 0 H ALA A 14 3.012 -3.796 3.342 1.00 0.36 H new ATOM 0 HA ALA A 14 1.175 -4.590 5.447 1.00 0.39 H new ATOM 0 HB1 ALA A 14 1.156 -2.262 6.032 1.00 0.43 H new ATOM 0 HB2 ALA A 14 2.808 -2.912 5.907 1.00 0.43 H new ATOM 0 HB3 ALA A 14 2.156 -1.884 4.609 1.00 0.43 H new ATOM 185 N CYS A 15 0.081 -2.873 2.770 1.00 0.29 N ATOM 186 CA CYS A 15 -1.127 -2.647 1.974 1.00 0.38 C ATOM 187 C CYS A 15 -1.798 -3.967 1.655 1.00 0.44 C ATOM 188 O CYS A 15 -3.010 -4.074 1.798 1.00 0.48 O ATOM 189 CB CYS A 15 -0.782 -2.019 0.618 1.00 0.45 C ATOM 190 SG CYS A 15 -0.167 -0.338 0.604 1.00 0.70 S ATOM 0 H CYS A 15 0.913 -2.406 2.409 1.00 0.29 H new ATOM 0 HA CYS A 15 -1.772 -1.992 2.560 1.00 0.38 H new ATOM 0 HB2 CYS A 15 -0.036 -2.652 0.137 1.00 0.45 H new ATOM 0 HB3 CYS A 15 -1.677 -2.053 -0.003 1.00 0.45 H new ATOM 195 N GLU A 16 -1.028 -4.960 1.199 1.00 0.49 N ATOM 196 CA GLU A 16 -1.613 -6.208 0.736 1.00 0.70 C ATOM 197 C GLU A 16 -2.574 -6.790 1.780 1.00 0.84 C ATOM 198 O GLU A 16 -3.626 -7.321 1.437 1.00 1.00 O ATOM 199 CB GLU A 16 -0.518 -7.198 0.300 1.00 0.81 C ATOM 200 CG GLU A 16 -0.069 -8.176 1.394 1.00 1.42 C ATOM 201 CD GLU A 16 0.892 -9.209 0.864 1.00 1.80 C ATOM 202 OE1 GLU A 16 2.016 -8.835 0.475 1.00 3.30 O ATOM 203 OE2 GLU A 16 0.521 -10.401 0.893 1.00 2.11 O ATOM 0 H GLU A 16 -0.010 -4.919 1.143 1.00 0.49 H new ATOM 0 HA GLU A 16 -2.215 -6.005 -0.149 1.00 0.70 H new ATOM 0 HB2 GLU A 16 -0.883 -7.770 -0.553 1.00 0.81 H new ATOM 0 HB3 GLU A 16 0.349 -6.633 -0.042 1.00 0.81 H new ATOM 0 HG2 GLU A 16 0.404 -7.622 2.205 1.00 1.42 H new ATOM 0 HG3 GLU A 16 -0.942 -8.675 1.816 1.00 1.42 H new ATOM 210 N SER A 17 -2.184 -6.715 3.050 1.00 0.84 N ATOM 211 CA SER A 17 -2.853 -7.380 4.151 1.00 0.95 C ATOM 212 C SER A 17 -3.839 -6.443 4.843 1.00 0.88 C ATOM 213 O SER A 17 -4.894 -6.861 5.313 1.00 1.53 O ATOM 214 CB SER A 17 -1.767 -7.879 5.103 1.00 1.09 C ATOM 215 OG SER A 17 -0.776 -6.887 5.322 1.00 1.83 O ATOM 0 H SER A 17 -1.371 -6.174 3.343 1.00 0.84 H new ATOM 0 HA SER A 17 -3.446 -8.221 3.793 1.00 0.95 H new ATOM 0 HB2 SER A 17 -2.217 -8.162 6.054 1.00 1.09 H new ATOM 0 HB3 SER A 17 -1.303 -8.775 4.691 1.00 1.09 H new ATOM 0 HG SER A 17 -0.032 -7.025 4.699 1.00 1.83 H new ATOM 221 N LEU A 18 -3.454 -5.179 4.950 1.00 0.35 N ATOM 222 CA LEU A 18 -4.176 -4.139 5.648 1.00 0.31 C ATOM 223 C LEU A 18 -5.389 -3.722 4.827 1.00 0.38 C ATOM 224 O LEU A 18 -6.484 -3.543 5.360 1.00 0.63 O ATOM 225 CB LEU A 18 -3.199 -2.979 5.868 1.00 0.49 C ATOM 226 CG LEU A 18 -3.784 -1.799 6.637 1.00 0.66 C ATOM 227 CD1 LEU A 18 -4.607 -2.260 7.850 1.00 0.72 C ATOM 228 CD2 LEU A 18 -2.648 -0.898 7.124 1.00 1.46 C ATOM 0 H LEU A 18 -2.588 -4.841 4.531 1.00 0.35 H new ATOM 0 HA LEU A 18 -4.550 -4.481 6.613 1.00 0.31 H new ATOM 0 HB2 LEU A 18 -2.327 -3.351 6.406 1.00 0.49 H new ATOM 0 HB3 LEU A 18 -2.848 -2.627 4.898 1.00 0.49 H new ATOM 0 HG LEU A 18 -4.445 -1.256 5.961 1.00 0.66 H new ATOM 0 HD11 LEU A 18 -5.006 -1.390 8.371 1.00 0.72 H new ATOM 0 HD12 LEU A 18 -5.430 -2.890 7.513 1.00 0.72 H new ATOM 0 HD13 LEU A 18 -3.969 -2.828 8.528 1.00 0.72 H new ATOM 0 HD21 LEU A 18 -3.064 -0.054 7.674 1.00 1.46 H new ATOM 0 HD22 LEU A 18 -1.987 -1.467 7.778 1.00 1.46 H new ATOM 0 HD23 LEU A 18 -2.083 -0.530 6.268 1.00 1.46 H new ATOM 240 N CYS A 19 -5.204 -3.574 3.520 1.00 0.27 N ATOM 241 CA CYS A 19 -6.290 -3.227 2.623 1.00 0.25 C ATOM 242 C CYS A 19 -6.995 -4.547 2.289 1.00 0.43 C ATOM 243 O CYS A 19 -6.489 -5.615 2.636 1.00 0.80 O ATOM 244 CB CYS A 19 -5.746 -2.532 1.364 1.00 0.21 C ATOM 245 SG CYS A 19 -4.823 -1.007 1.697 1.00 0.31 S ATOM 0 H CYS A 19 -4.302 -3.691 3.059 1.00 0.27 H new ATOM 0 HA CYS A 19 -6.988 -2.523 3.077 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -5.097 -3.227 0.831 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -6.580 -2.301 0.701 1.00 0.21 H new ATOM 250 N THR A 20 -8.166 -4.520 1.656 1.00 0.39 N ATOM 251 CA THR A 20 -8.857 -5.746 1.232 1.00 0.53 C ATOM 252 C THR A 20 -8.156 -6.340 0.008 1.00 0.47 C ATOM 253 O THR A 20 -6.970 -6.648 0.071 1.00 0.62 O ATOM 254 CB THR A 20 -10.371 -5.597 1.125 1.00 0.71 C ATOM 255 OG1 THR A 20 -11.037 -6.686 0.509 1.00 2.38 O ATOM 256 CG2 THR A 20 -10.618 -4.344 0.352 1.00 2.81 C ATOM 0 H THR A 20 -8.662 -3.660 1.422 1.00 0.39 H new ATOM 0 HA THR A 20 -8.769 -6.488 2.026 1.00 0.53 H new ATOM 0 HB THR A 20 -10.780 -5.566 2.135 1.00 0.71 H new ATOM 0 HG1 THR A 20 -12.000 -6.508 0.484 1.00 2.38 H new ATOM 0 HG21 THR A 20 -11.691 -4.188 0.245 1.00 2.81 H new ATOM 0 HG22 THR A 20 -10.179 -3.498 0.881 1.00 2.81 H new ATOM 0 HG23 THR A 20 -10.164 -4.430 -0.635 1.00 2.81 H new ATOM 264 N GLU A 21 -8.860 -6.454 -1.117 1.00 0.90 N ATOM 265 CA GLU A 21 -8.328 -6.729 -2.439 1.00 0.94 C ATOM 266 C GLU A 21 -9.381 -6.333 -3.474 1.00 1.13 C ATOM 267 O GLU A 21 -10.548 -6.697 -3.330 1.00 1.59 O ATOM 268 CB GLU A 21 -7.932 -8.205 -2.535 1.00 1.03 C ATOM 269 CG GLU A 21 -7.074 -8.544 -3.757 1.00 1.42 C ATOM 270 CD GLU A 21 -6.402 -9.896 -3.607 1.00 2.35 C ATOM 271 OE1 GLU A 21 -6.843 -10.678 -2.734 1.00 3.21 O ATOM 272 OE2 GLU A 21 -5.439 -10.149 -4.355 1.00 3.21 O ATOM 0 H GLU A 21 -9.875 -6.350 -1.124 1.00 0.90 H new ATOM 0 HA GLU A 21 -7.427 -6.146 -2.632 1.00 0.94 H new ATOM 0 HB2 GLU A 21 -7.387 -8.483 -1.633 1.00 1.03 H new ATOM 0 HB3 GLU A 21 -8.837 -8.812 -2.560 1.00 1.03 H new ATOM 0 HG2 GLU A 21 -7.697 -8.543 -4.652 1.00 1.42 H new ATOM 0 HG3 GLU A 21 -6.316 -7.773 -3.896 1.00 1.42 H new ATOM 279 N GLY A 22 -8.990 -5.551 -4.479 1.00 0.98 N ATOM 280 CA GLY A 22 -9.845 -5.115 -5.574 1.00 1.14 C ATOM 281 C GLY A 22 -9.397 -3.734 -6.028 1.00 1.46 C ATOM 282 O GLY A 22 -9.121 -3.504 -7.201 1.00 2.88 O ATOM 0 H GLY A 22 -8.038 -5.194 -4.553 1.00 0.98 H new ATOM 0 HA2 GLY A 22 -9.787 -5.821 -6.402 1.00 1.14 H new ATOM 0 HA3 GLY A 22 -10.886 -5.087 -5.252 1.00 1.14 H new ATOM 286 N GLU A 23 -9.282 -2.834 -5.058 1.00 0.87 N ATOM 287 CA GLU A 23 -9.042 -1.413 -5.255 1.00 0.92 C ATOM 288 C GLU A 23 -8.570 -0.751 -3.970 1.00 0.59 C ATOM 289 O GLU A 23 -7.740 0.155 -4.026 1.00 0.57 O ATOM 290 CB GLU A 23 -10.290 -0.684 -5.756 1.00 1.21 C ATOM 291 CG GLU A 23 -10.377 -0.684 -7.284 1.00 3.04 C ATOM 292 CD GLU A 23 -11.065 0.572 -7.742 1.00 3.44 C ATOM 293 OE1 GLU A 23 -10.481 1.659 -7.575 1.00 3.72 O ATOM 294 OE2 GLU A 23 -12.226 0.455 -8.191 1.00 4.26 O ATOM 0 H GLU A 23 -9.357 -3.087 -4.073 1.00 0.87 H new ATOM 0 HA GLU A 23 -8.263 -1.337 -6.014 1.00 0.92 H new ATOM 0 HB2 GLU A 23 -11.179 -1.160 -5.342 1.00 1.21 H new ATOM 0 HB3 GLU A 23 -10.280 0.344 -5.393 1.00 1.21 H new ATOM 0 HG2 GLU A 23 -9.378 -0.744 -7.717 1.00 3.04 H new ATOM 0 HG3 GLU A 23 -10.927 -1.560 -7.629 1.00 3.04 H new ATOM 301 N ASP A 24 -9.051 -1.218 -2.819 1.00 0.45 N ATOM 302 CA ASP A 24 -8.574 -0.717 -1.538 1.00 0.41 C ATOM 303 C ASP A 24 -7.065 -0.769 -1.497 1.00 0.31 C ATOM 304 O ASP A 24 -6.392 0.190 -1.124 1.00 0.39 O ATOM 305 CB ASP A 24 -9.080 -1.626 -0.427 1.00 0.49 C ATOM 306 CG ASP A 24 -8.897 -1.025 0.938 1.00 0.62 C ATOM 307 OD1 ASP A 24 -8.932 0.214 1.062 1.00 1.64 O ATOM 308 OD2 ASP A 24 -8.810 -1.838 1.877 1.00 1.85 O ATOM 0 H ASP A 24 -9.768 -1.940 -2.751 1.00 0.45 H new ATOM 0 HA ASP A 24 -8.929 0.305 -1.409 1.00 0.41 H new ATOM 0 HB2 ASP A 24 -10.137 -1.837 -0.588 1.00 0.49 H new ATOM 0 HB3 ASP A 24 -8.553 -2.579 -0.474 1.00 0.49 H new ATOM 313 N ARG A 25 -6.549 -1.928 -1.916 1.00 0.26 N ATOM 314 CA ARG A 25 -5.137 -2.068 -2.147 1.00 0.24 C ATOM 315 C ARG A 25 -4.723 -0.979 -3.113 1.00 0.28 C ATOM 316 O ARG A 25 -3.968 -0.114 -2.717 1.00 0.48 O ATOM 317 CB ARG A 25 -4.779 -3.439 -2.737 1.00 0.34 C ATOM 318 CG ARG A 25 -4.799 -4.516 -1.662 1.00 0.39 C ATOM 319 CD ARG A 25 -4.317 -5.862 -2.208 1.00 0.47 C ATOM 320 NE ARG A 25 -4.718 -6.907 -1.265 1.00 0.56 N ATOM 321 CZ ARG A 25 -4.396 -8.214 -1.296 1.00 0.71 C ATOM 322 NH1 ARG A 25 -3.448 -8.647 -2.122 1.00 0.75 N ATOM 323 NH2 ARG A 25 -5.029 -9.080 -0.501 1.00 1.17 N ATOM 0 H ARG A 25 -7.097 -2.769 -2.097 1.00 0.26 H new ATOM 0 HA ARG A 25 -4.612 -1.984 -1.195 1.00 0.24 H new ATOM 0 HB2 ARG A 25 -5.485 -3.695 -3.527 1.00 0.34 H new ATOM 0 HB3 ARG A 25 -3.791 -3.395 -3.195 1.00 0.34 H new ATOM 0 HG2 ARG A 25 -4.165 -4.212 -0.829 1.00 0.39 H new ATOM 0 HG3 ARG A 25 -5.811 -4.622 -1.271 1.00 0.39 H new ATOM 0 HD2 ARG A 25 -4.749 -6.050 -3.191 1.00 0.47 H new ATOM 0 HD3 ARG A 25 -3.234 -5.856 -2.332 1.00 0.47 H new ATOM 0 HE ARG A 25 -5.313 -6.609 -0.492 1.00 0.56 H new ATOM 0 HH11 ARG A 25 -2.964 -7.989 -2.733 1.00 0.75 H new ATOM 0 HH12 ARG A 25 -3.205 -9.637 -2.145 1.00 0.75 H new ATOM 0 HH21 ARG A 25 -5.759 -8.752 0.132 1.00 1.17 H new ATOM 0 HH22 ARG A 25 -4.783 -10.070 -0.527 1.00 1.17 H new ATOM 337 N THR A 26 -5.190 -1.028 -4.357 1.00 0.27 N ATOM 338 CA THR A 26 -4.721 -0.200 -5.453 1.00 0.29 C ATOM 339 C THR A 26 -4.298 1.217 -5.059 1.00 0.29 C ATOM 340 O THR A 26 -3.199 1.603 -5.429 1.00 0.41 O ATOM 341 CB THR A 26 -5.731 -0.271 -6.602 1.00 0.40 C ATOM 342 OG1 THR A 26 -6.014 -1.651 -6.795 1.00 0.72 O ATOM 343 CG2 THR A 26 -5.169 0.324 -7.894 1.00 0.59 C ATOM 0 H THR A 26 -5.932 -1.670 -4.635 1.00 0.27 H new ATOM 0 HA THR A 26 -3.776 -0.614 -5.804 1.00 0.29 H new ATOM 0 HB THR A 26 -6.622 0.305 -6.354 1.00 0.40 H new ATOM 0 HG1 THR A 26 -6.661 -1.753 -7.524 1.00 0.72 H new ATOM 0 HG21 THR A 26 -5.918 0.253 -8.683 1.00 0.59 H new ATOM 0 HG22 THR A 26 -4.912 1.371 -7.731 1.00 0.59 H new ATOM 0 HG23 THR A 26 -4.277 -0.227 -8.190 1.00 0.59 H new ATOM 351 N GLY A 27 -5.066 1.987 -4.293 1.00 0.27 N ATOM 352 CA GLY A 27 -4.581 3.308 -3.900 1.00 0.32 C ATOM 353 C GLY A 27 -3.323 3.217 -3.037 1.00 0.31 C ATOM 354 O GLY A 27 -2.305 3.854 -3.313 1.00 0.44 O ATOM 0 H GLY A 27 -5.990 1.734 -3.943 1.00 0.27 H new ATOM 0 HA2 GLY A 27 -4.368 3.897 -4.792 1.00 0.32 H new ATOM 0 HA3 GLY A 27 -5.362 3.833 -3.350 1.00 0.32 H new ATOM 358 N CYS A 28 -3.397 2.409 -1.983 1.00 0.32 N ATOM 359 CA CYS A 28 -2.313 2.180 -1.037 1.00 0.32 C ATOM 360 C CYS A 28 -1.089 1.656 -1.774 1.00 0.31 C ATOM 361 O CYS A 28 0.042 2.102 -1.596 1.00 0.38 O ATOM 362 CB CYS A 28 -2.808 1.145 -0.025 1.00 0.32 C ATOM 363 SG CYS A 28 -1.729 0.788 1.368 1.00 0.52 S ATOM 0 H CYS A 28 -4.240 1.880 -1.758 1.00 0.32 H new ATOM 0 HA CYS A 28 -2.031 3.104 -0.532 1.00 0.32 H new ATOM 0 HB2 CYS A 28 -3.766 1.485 0.367 1.00 0.32 H new ATOM 0 HB3 CYS A 28 -2.994 0.212 -0.557 1.00 0.32 H new ATOM 368 N TYR A 29 -1.349 0.668 -2.617 1.00 0.33 N ATOM 369 CA TYR A 29 -0.375 -0.109 -3.329 1.00 0.36 C ATOM 370 C TYR A 29 0.332 0.844 -4.273 1.00 0.32 C ATOM 371 O TYR A 29 1.540 1.003 -4.192 1.00 0.31 O ATOM 372 CB TYR A 29 -1.097 -1.235 -4.083 1.00 0.48 C ATOM 373 CG TYR A 29 -0.433 -2.570 -3.912 1.00 0.55 C ATOM 374 CD1 TYR A 29 0.707 -2.875 -4.664 1.00 0.67 C ATOM 375 CD2 TYR A 29 -0.880 -3.451 -2.909 1.00 0.68 C ATOM 376 CE1 TYR A 29 1.360 -4.092 -4.452 1.00 0.80 C ATOM 377 CE2 TYR A 29 -0.257 -4.695 -2.738 1.00 0.60 C ATOM 378 CZ TYR A 29 0.857 -5.021 -3.523 1.00 0.62 C ATOM 379 OH TYR A 29 1.469 -6.229 -3.362 1.00 0.83 O ATOM 0 H TYR A 29 -2.305 0.379 -2.827 1.00 0.33 H new ATOM 0 HA TYR A 29 0.355 -0.576 -2.668 1.00 0.36 H new ATOM 0 HB2 TYR A 29 -2.127 -1.299 -3.731 1.00 0.48 H new ATOM 0 HB3 TYR A 29 -1.137 -0.988 -5.144 1.00 0.48 H new ATOM 0 HD1 TYR A 29 1.078 -2.177 -5.400 1.00 0.67 H new ATOM 0 HD2 TYR A 29 -1.704 -3.168 -2.271 1.00 0.68 H new ATOM 0 HE1 TYR A 29 2.258 -4.321 -5.006 1.00 0.80 H new ATOM 0 HE2 TYR A 29 -0.632 -5.396 -2.007 1.00 0.60 H new ATOM 0 HH TYR A 29 2.425 -6.140 -3.557 1.00 0.83 H new ATOM 389 N MET A 30 -0.434 1.503 -5.143 1.00 0.32 N ATOM 390 CA MET A 30 0.075 2.418 -6.143 1.00 0.31 C ATOM 391 C MET A 30 0.963 3.482 -5.502 1.00 0.32 C ATOM 392 O MET A 30 1.973 3.855 -6.098 1.00 0.34 O ATOM 393 CB MET A 30 -1.065 3.040 -6.955 1.00 0.37 C ATOM 394 CG MET A 30 -1.761 2.057 -7.908 1.00 0.42 C ATOM 395 SD MET A 30 -1.134 1.975 -9.608 1.00 1.37 S ATOM 396 CE MET A 30 0.457 1.155 -9.430 1.00 3.40 C ATOM 0 H MET A 30 -1.449 1.407 -5.165 1.00 0.32 H new ATOM 0 HA MET A 30 0.693 1.852 -6.840 1.00 0.31 H new ATOM 0 HB2 MET A 30 -1.805 3.450 -6.268 1.00 0.37 H new ATOM 0 HB3 MET A 30 -0.671 3.875 -7.535 1.00 0.37 H new ATOM 0 HG2 MET A 30 -1.694 1.059 -7.474 1.00 0.42 H new ATOM 0 HG3 MET A 30 -2.819 2.317 -7.949 1.00 0.42 H new ATOM 0 HE1 MET A 30 0.761 0.738 -10.390 1.00 3.40 H new ATOM 0 HE2 MET A 30 1.203 1.876 -9.095 1.00 3.40 H new ATOM 0 HE3 MET A 30 0.373 0.353 -8.696 1.00 3.40 H new ATOM 406 N TYR A 31 0.617 3.964 -4.307 1.00 0.35 N ATOM 407 CA TYR A 31 1.500 4.865 -3.585 1.00 0.35 C ATOM 408 C TYR A 31 2.869 4.217 -3.376 1.00 0.32 C ATOM 409 O TYR A 31 3.868 4.707 -3.899 1.00 0.33 O ATOM 410 CB TYR A 31 0.887 5.298 -2.250 1.00 0.40 C ATOM 411 CG TYR A 31 1.754 6.293 -1.507 1.00 0.44 C ATOM 412 CD1 TYR A 31 2.829 5.855 -0.710 1.00 0.44 C ATOM 413 CD2 TYR A 31 1.445 7.666 -1.546 1.00 0.66 C ATOM 414 CE1 TYR A 31 3.652 6.785 -0.056 1.00 0.59 C ATOM 415 CE2 TYR A 31 2.237 8.590 -0.839 1.00 0.80 C ATOM 416 CZ TYR A 31 3.365 8.155 -0.125 1.00 0.73 C ATOM 417 OH TYR A 31 4.228 9.065 0.410 1.00 1.02 O ATOM 0 H TYR A 31 -0.257 3.746 -3.829 1.00 0.35 H new ATOM 0 HA TYR A 31 1.633 5.763 -4.189 1.00 0.35 H new ATOM 0 HB2 TYR A 31 -0.093 5.739 -2.431 1.00 0.40 H new ATOM 0 HB3 TYR A 31 0.731 4.419 -1.624 1.00 0.40 H new ATOM 0 HD1 TYR A 31 3.021 4.798 -0.601 1.00 0.44 H new ATOM 0 HD2 TYR A 31 0.598 8.011 -2.120 1.00 0.66 H new ATOM 0 HE1 TYR A 31 4.511 6.443 0.503 1.00 0.59 H new ATOM 0 HE2 TYR A 31 1.976 9.638 -0.846 1.00 0.80 H new ATOM 0 HH TYR A 31 4.976 9.209 -0.207 1.00 1.02 H new ATOM 427 N ILE A 32 2.942 3.129 -2.609 1.00 0.35 N ATOM 428 CA ILE A 32 4.209 2.464 -2.296 1.00 0.37 C ATOM 429 C ILE A 32 4.957 2.173 -3.585 1.00 0.34 C ATOM 430 O ILE A 32 6.146 2.424 -3.722 1.00 0.39 O ATOM 431 CB ILE A 32 3.943 1.155 -1.538 1.00 0.41 C ATOM 432 CG1 ILE A 32 3.211 1.484 -0.232 1.00 0.63 C ATOM 433 CG2 ILE A 32 5.243 0.381 -1.249 1.00 0.54 C ATOM 434 CD1 ILE A 32 3.036 0.223 0.597 1.00 0.41 C ATOM 0 H ILE A 32 2.127 2.684 -2.187 1.00 0.35 H new ATOM 0 HA ILE A 32 4.813 3.117 -1.666 1.00 0.37 H new ATOM 0 HB ILE A 32 3.326 0.509 -2.163 1.00 0.41 H new ATOM 0 HG12 ILE A 32 3.775 2.226 0.334 1.00 0.63 H new ATOM 0 HG13 ILE A 32 2.238 1.923 -0.452 1.00 0.63 H new ATOM 0 HG21 ILE A 32 5.008 -0.538 -0.712 1.00 0.54 H new ATOM 0 HG22 ILE A 32 5.737 0.135 -2.189 1.00 0.54 H new ATOM 0 HG23 ILE A 32 5.906 0.997 -0.641 1.00 0.54 H new ATOM 0 HD11 ILE A 32 2.515 0.466 1.523 1.00 0.41 H new ATOM 0 HD12 ILE A 32 2.453 -0.505 0.033 1.00 0.41 H new ATOM 0 HD13 ILE A 32 4.014 -0.198 0.830 1.00 0.41 H new ATOM 446 N TYR A 33 4.222 1.660 -4.546 1.00 0.30 N ATOM 447 CA TYR A 33 4.688 1.207 -5.828 1.00 0.30 C ATOM 448 C TYR A 33 5.267 2.384 -6.631 1.00 0.33 C ATOM 449 O TYR A 33 5.982 2.174 -7.606 1.00 0.41 O ATOM 450 CB TYR A 33 3.447 0.593 -6.455 1.00 0.29 C ATOM 451 CG TYR A 33 3.636 -0.128 -7.760 1.00 0.36 C ATOM 452 CD1 TYR A 33 3.698 0.571 -8.978 1.00 0.58 C ATOM 453 CD2 TYR A 33 3.681 -1.532 -7.744 1.00 0.70 C ATOM 454 CE1 TYR A 33 3.805 -0.147 -10.177 1.00 0.77 C ATOM 455 CE2 TYR A 33 3.767 -2.246 -8.944 1.00 0.83 C ATOM 456 CZ TYR A 33 3.825 -1.550 -10.155 1.00 0.77 C ATOM 457 OH TYR A 33 4.072 -2.234 -11.305 1.00 1.25 O ATOM 0 H TYR A 33 3.214 1.542 -4.440 1.00 0.30 H new ATOM 0 HA TYR A 33 5.503 0.485 -5.782 1.00 0.30 H new ATOM 0 HB2 TYR A 33 3.015 -0.106 -5.739 1.00 0.29 H new ATOM 0 HB3 TYR A 33 2.715 1.386 -6.607 1.00 0.29 H new ATOM 0 HD1 TYR A 33 3.664 1.650 -8.990 1.00 0.58 H new ATOM 0 HD2 TYR A 33 3.649 -2.061 -6.803 1.00 0.70 H new ATOM 0 HE1 TYR A 33 3.872 0.379 -11.118 1.00 0.77 H new ATOM 0 HE2 TYR A 33 3.788 -3.326 -8.935 1.00 0.83 H new ATOM 0 HH TYR A 33 4.053 -3.197 -11.123 1.00 1.25 H new ATOM 467 N SER A 34 4.977 3.627 -6.236 1.00 0.36 N ATOM 468 CA SER A 34 5.609 4.824 -6.766 1.00 0.49 C ATOM 469 C SER A 34 6.665 5.385 -5.801 1.00 0.57 C ATOM 470 O SER A 34 7.562 6.092 -6.246 1.00 1.02 O ATOM 471 CB SER A 34 4.523 5.868 -7.072 1.00 0.80 C ATOM 472 OG SER A 34 4.826 6.581 -8.255 1.00 2.05 O ATOM 0 H SER A 34 4.278 3.826 -5.521 1.00 0.36 H new ATOM 0 HA SER A 34 6.135 4.568 -7.686 1.00 0.49 H new ATOM 0 HB2 SER A 34 3.557 5.373 -7.178 1.00 0.80 H new ATOM 0 HB3 SER A 34 4.435 6.563 -6.237 1.00 0.80 H new ATOM 0 HG SER A 34 4.121 7.238 -8.431 1.00 2.05 H new ATOM 478 N ASN A 35 6.537 5.164 -4.490 1.00 0.48 N ATOM 479 CA ASN A 35 7.278 5.904 -3.459 1.00 0.54 C ATOM 480 C ASN A 35 8.436 5.101 -2.867 1.00 0.58 C ATOM 481 O ASN A 35 9.368 5.669 -2.300 1.00 0.83 O ATOM 482 CB ASN A 35 6.334 6.326 -2.321 1.00 0.58 C ATOM 483 CG ASN A 35 5.514 7.558 -2.676 1.00 0.65 C ATOM 484 OD1 ASN A 35 5.749 8.647 -2.164 1.00 0.87 O ATOM 485 ND2 ASN A 35 4.520 7.402 -3.537 1.00 0.55 N ATOM 0 H ASN A 35 5.908 4.458 -4.107 1.00 0.48 H new ATOM 0 HA ASN A 35 7.697 6.780 -3.954 1.00 0.54 H new ATOM 0 HB2 ASN A 35 5.662 5.501 -2.085 1.00 0.58 H new ATOM 0 HB3 ASN A 35 6.918 6.528 -1.423 1.00 0.58 H new ATOM 0 HD21 ASN A 35 3.932 8.197 -3.786 1.00 0.55 H new ATOM 0 HD22 ASN A 35 4.343 6.487 -3.951 1.00 0.55 H new ATOM 492 N CYS A 36 8.383 3.776 -2.937 1.00 0.47 N ATOM 493 CA CYS A 36 9.295 2.873 -2.244 1.00 0.53 C ATOM 494 C CYS A 36 10.290 2.305 -3.260 1.00 0.46 C ATOM 495 O CYS A 36 9.930 2.116 -4.424 1.00 0.40 O ATOM 496 CB CYS A 36 8.480 1.775 -1.540 1.00 0.55 C ATOM 497 SG CYS A 36 9.009 1.360 0.132 1.00 0.95 S ATOM 0 H CYS A 36 7.683 3.285 -3.494 1.00 0.47 H new ATOM 0 HA CYS A 36 9.864 3.398 -1.477 1.00 0.53 H new ATOM 0 HB2 CYS A 36 7.437 2.089 -1.504 1.00 0.55 H new ATOM 0 HB3 CYS A 36 8.520 0.872 -2.149 1.00 0.55 H new ATOM 502 N PRO A 37 11.558 2.079 -2.897 1.00 0.54 N ATOM 503 CA PRO A 37 12.520 1.520 -3.827 1.00 0.55 C ATOM 504 C PRO A 37 12.184 0.047 -4.075 1.00 0.68 C ATOM 505 O PRO A 37 11.567 -0.588 -3.218 1.00 0.88 O ATOM 506 CB PRO A 37 13.883 1.695 -3.156 1.00 0.76 C ATOM 507 CG PRO A 37 13.559 1.687 -1.666 1.00 0.80 C ATOM 508 CD PRO A 37 12.152 2.285 -1.589 1.00 0.74 C ATOM 0 HA PRO A 37 12.511 2.010 -4.801 1.00 0.55 H new ATOM 0 HB2 PRO A 37 14.566 0.888 -3.421 1.00 0.76 H new ATOM 0 HB3 PRO A 37 14.360 2.628 -3.457 1.00 0.76 H new ATOM 0 HG2 PRO A 37 13.586 0.677 -1.257 1.00 0.80 H new ATOM 0 HG3 PRO A 37 14.276 2.280 -1.098 1.00 0.80 H new ATOM 0 HD2 PRO A 37 11.563 1.798 -0.812 1.00 0.74 H new ATOM 0 HD3 PRO A 37 12.192 3.346 -1.341 1.00 0.74 H new ATOM 516 N PRO A 38 12.581 -0.524 -5.219 1.00 0.86 N ATOM 517 CA PRO A 38 13.290 0.132 -6.308 1.00 0.98 C ATOM 518 C PRO A 38 12.312 0.757 -7.316 1.00 0.93 C ATOM 519 O PRO A 38 12.628 0.874 -8.502 1.00 1.17 O ATOM 520 CB PRO A 38 14.094 -1.005 -6.940 1.00 1.37 C ATOM 521 CG PRO A 38 13.138 -2.194 -6.816 1.00 1.48 C ATOM 522 CD PRO A 38 12.476 -1.954 -5.459 1.00 1.21 C ATOM 0 HA PRO A 38 13.917 0.958 -5.971 1.00 0.98 H new ATOM 0 HB2 PRO A 38 14.347 -0.794 -7.979 1.00 1.37 H new ATOM 0 HB3 PRO A 38 15.032 -1.181 -6.413 1.00 1.37 H new ATOM 0 HG2 PRO A 38 12.408 -2.212 -7.625 1.00 1.48 H new ATOM 0 HG3 PRO A 38 13.669 -3.145 -6.845 1.00 1.48 H new ATOM 0 HD2 PRO A 38 11.434 -2.274 -5.469 1.00 1.21 H new ATOM 0 HD3 PRO A 38 12.976 -2.521 -4.674 1.00 1.21 H new ATOM 530 N TYR A 39 11.098 1.107 -6.887 1.00 0.81 N ATOM 531 CA TYR A 39 10.033 1.516 -7.786 1.00 0.92 C ATOM 532 C TYR A 39 10.048 3.028 -7.990 1.00 1.12 C ATOM 533 O TYR A 39 9.723 3.513 -9.075 1.00 1.74 O ATOM 534 CB TYR A 39 8.685 1.067 -7.219 1.00 0.92 C ATOM 535 CG TYR A 39 8.656 -0.296 -6.559 1.00 1.01 C ATOM 536 CD1 TYR A 39 9.132 -1.416 -7.263 1.00 1.53 C ATOM 537 CD2 TYR A 39 8.060 -0.465 -5.295 1.00 0.86 C ATOM 538 CE1 TYR A 39 8.919 -2.707 -6.757 1.00 1.70 C ATOM 539 CE2 TYR A 39 7.843 -1.758 -4.791 1.00 1.04 C ATOM 540 CZ TYR A 39 8.253 -2.878 -5.534 1.00 1.40 C ATOM 541 OH TYR A 39 7.939 -4.137 -5.124 1.00 1.65 O ATOM 0 H TYR A 39 10.831 1.113 -5.902 1.00 0.81 H new ATOM 0 HA TYR A 39 10.190 1.045 -8.756 1.00 0.92 H new ATOM 0 HB2 TYR A 39 8.357 1.808 -6.490 1.00 0.92 H new ATOM 0 HB3 TYR A 39 7.955 1.071 -8.028 1.00 0.92 H new ATOM 0 HD1 TYR A 39 9.662 -1.282 -8.194 1.00 1.53 H new ATOM 0 HD2 TYR A 39 7.770 0.398 -4.714 1.00 0.86 H new ATOM 0 HE1 TYR A 39 9.267 -3.568 -7.308 1.00 1.70 H new ATOM 0 HE2 TYR A 39 7.362 -1.891 -3.833 1.00 1.04 H new ATOM 0 HH TYR A 39 7.314 -4.089 -4.370 1.00 1.65 H new ATOM 551 N VAL A 40 10.376 3.763 -6.932 1.00 1.00 N ATOM 552 CA VAL A 40 10.599 5.197 -6.989 1.00 1.26 C ATOM 553 C VAL A 40 11.898 5.478 -7.745 1.00 2.42 C ATOM 554 O VAL A 40 12.116 6.611 -8.163 1.00 3.30 O ATOM 555 CB VAL A 40 10.605 5.757 -5.558 1.00 1.31 C ATOM 556 CG1 VAL A 40 11.819 5.292 -4.747 1.00 1.79 C ATOM 557 CG2 VAL A 40 10.486 7.285 -5.521 1.00 2.54 C ATOM 558 OXT VAL A 40 12.740 4.591 -7.853 1.00 3.38 O ATOM 0 H VAL A 40 10.495 3.370 -5.998 1.00 1.00 H new ATOM 0 HA VAL A 40 9.799 5.699 -7.533 1.00 1.26 H new ATOM 0 HB VAL A 40 9.714 5.345 -5.084 1.00 1.31 H new ATOM 0 HG11 VAL A 40 11.772 5.718 -3.745 1.00 1.79 H new ATOM 0 HG12 VAL A 40 11.817 4.204 -4.680 1.00 1.79 H new ATOM 0 HG13 VAL A 40 12.734 5.623 -5.239 1.00 1.79 H new ATOM 0 HG21 VAL A 40 10.495 7.626 -4.486 1.00 2.54 H new ATOM 0 HG22 VAL A 40 11.325 7.728 -6.057 1.00 2.54 H new ATOM 0 HG23 VAL A 40 9.552 7.589 -5.994 1.00 2.54 H new