USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 264 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 1 ASP N :NH3+ -113:sc= 0.118 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0758 K(o=-0.076,f=-1) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.261 F(o=-1.1,f=-0.26) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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 180:sc= 0.0448 USER MOD Single : A 29 TYR OH : rot 26:sc= 1.28 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 12:sc= 0.392 USER MOD Single : A 35 ASN : amide:sc= 0.826 K(o=0.83,f=-0.47) USER MOD Single : A 39 TYR OH : rot 163:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.978 5.111 9.488 1.00 3.73 N ATOM 2 CA ASP A 1 -6.880 4.705 8.604 1.00 2.52 C ATOM 3 C ASP A 1 -6.467 3.282 8.917 1.00 1.96 C ATOM 4 O ASP A 1 -6.812 2.734 9.963 1.00 3.13 O ATOM 5 CB ASP A 1 -5.641 5.604 8.673 1.00 3.72 C ATOM 6 CG ASP A 1 -5.030 5.609 10.056 1.00 4.69 C ATOM 7 OD1 ASP A 1 -4.309 4.649 10.393 1.00 5.40 O ATOM 8 OD2 ASP A 1 -5.330 6.565 10.803 1.00 5.32 O ATOM 0 H1 ASP A 1 -8.844 5.245 8.927 1.00 3.73 H new ATOM 0 H2 ASP A 1 -8.139 4.373 10.203 1.00 3.73 H new ATOM 0 H3 ASP A 1 -7.731 6.003 9.962 1.00 3.73 H new ATOM 0 HA ASP A 1 -7.274 4.795 7.592 1.00 2.52 H new ATOM 0 HB2 ASP A 1 -4.901 5.261 7.950 1.00 3.72 H new ATOM 0 HB3 ASP A 1 -5.913 6.621 8.392 1.00 3.72 H new ATOM 15 N ALA A 2 -5.703 2.716 8.001 1.00 0.96 N ATOM 16 CA ALA A 2 -5.058 1.422 8.063 1.00 0.78 C ATOM 17 C ALA A 2 -4.353 1.238 6.734 1.00 0.75 C ATOM 18 O ALA A 2 -3.132 1.221 6.648 1.00 0.89 O ATOM 19 CB ALA A 2 -6.094 0.312 8.247 1.00 1.15 C ATOM 0 H ALA A 2 -5.502 3.192 7.121 1.00 0.96 H new ATOM 0 HA ALA A 2 -4.366 1.373 8.904 1.00 0.78 H new ATOM 0 HB1 ALA A 2 -5.589 -0.653 8.291 1.00 1.15 H new ATOM 0 HB2 ALA A 2 -6.643 0.477 9.174 1.00 1.15 H new ATOM 0 HB3 ALA A 2 -6.789 0.320 7.407 1.00 1.15 H new ATOM 25 N CYS A 3 -5.152 1.124 5.684 1.00 0.66 N ATOM 26 CA CYS A 3 -4.686 0.863 4.342 1.00 0.77 C ATOM 27 C CYS A 3 -3.728 1.960 3.908 1.00 0.76 C ATOM 28 O CYS A 3 -2.535 1.716 3.767 1.00 0.70 O ATOM 29 CB CYS A 3 -5.889 0.765 3.422 1.00 1.03 C ATOM 30 SG CYS A 3 -5.431 0.561 1.706 1.00 1.16 S ATOM 0 H CYS A 3 -6.166 1.214 5.749 1.00 0.66 H new ATOM 0 HA CYS A 3 -4.140 -0.080 4.300 1.00 0.77 H new ATOM 0 HB2 CYS A 3 -6.510 -0.076 3.731 1.00 1.03 H new ATOM 0 HB3 CYS A 3 -6.496 1.664 3.527 1.00 1.03 H new ATOM 35 N GLU A 4 -4.216 3.192 3.781 1.00 0.87 N ATOM 36 CA GLU A 4 -3.330 4.316 3.473 1.00 0.90 C ATOM 37 C GLU A 4 -2.120 4.357 4.417 1.00 0.80 C ATOM 38 O GLU A 4 -0.988 4.545 3.982 1.00 0.80 O ATOM 39 CB GLU A 4 -4.080 5.656 3.450 1.00 1.03 C ATOM 40 CG GLU A 4 -4.789 6.066 4.755 1.00 2.33 C ATOM 41 CD GLU A 4 -5.216 7.517 4.687 1.00 2.91 C ATOM 42 OE1 GLU A 4 -5.650 7.928 3.590 1.00 2.99 O ATOM 43 OE2 GLU A 4 -5.066 8.237 5.694 1.00 4.31 O ATOM 0 H GLU A 4 -5.201 3.437 3.884 1.00 0.87 H new ATOM 0 HA GLU A 4 -2.950 4.152 2.465 1.00 0.90 H new ATOM 0 HB2 GLU A 4 -3.371 6.440 3.186 1.00 1.03 H new ATOM 0 HB3 GLU A 4 -4.824 5.618 2.654 1.00 1.03 H new ATOM 0 HG2 GLU A 4 -5.660 5.431 4.919 1.00 2.33 H new ATOM 0 HG3 GLU A 4 -4.121 5.916 5.603 1.00 2.33 H new ATOM 50 N GLN A 5 -2.359 4.149 5.711 1.00 0.76 N ATOM 51 CA GLN A 5 -1.334 4.117 6.744 1.00 0.73 C ATOM 52 C GLN A 5 -0.201 3.150 6.360 1.00 0.56 C ATOM 53 O GLN A 5 0.975 3.487 6.494 1.00 0.62 O ATOM 54 CB GLN A 5 -2.001 3.854 8.108 1.00 0.86 C ATOM 55 CG GLN A 5 -1.170 3.058 9.118 1.00 1.87 C ATOM 56 CD GLN A 5 0.103 3.761 9.577 1.00 2.48 C ATOM 57 OE1 GLN A 5 0.354 4.929 9.271 1.00 3.32 O ATOM 58 NE2 GLN A 5 0.915 3.048 10.340 1.00 3.45 N ATOM 0 H GLN A 5 -3.299 3.994 6.076 1.00 0.76 H new ATOM 0 HA GLN A 5 -0.837 5.082 6.836 1.00 0.73 H new ATOM 0 HB2 GLN A 5 -2.259 4.814 8.555 1.00 0.86 H new ATOM 0 HB3 GLN A 5 -2.936 3.321 7.936 1.00 0.86 H new ATOM 0 HG2 GLN A 5 -1.788 2.844 9.990 1.00 1.87 H new ATOM 0 HG3 GLN A 5 -0.902 2.099 8.674 1.00 1.87 H new ATOM 0 HE21 GLN A 5 0.679 2.084 10.575 1.00 3.45 H new ATOM 0 HE22 GLN A 5 1.778 3.462 10.693 1.00 3.45 H new ATOM 67 N ALA A 6 -0.546 1.965 5.860 1.00 0.49 N ATOM 68 CA ALA A 6 0.407 0.988 5.353 1.00 0.44 C ATOM 69 C ALA A 6 1.352 1.654 4.353 1.00 0.34 C ATOM 70 O ALA A 6 2.576 1.599 4.478 1.00 0.37 O ATOM 71 CB ALA A 6 -0.351 -0.167 4.682 1.00 0.55 C ATOM 0 H ALA A 6 -1.515 1.654 5.796 1.00 0.49 H new ATOM 0 HA ALA A 6 0.997 0.593 6.180 1.00 0.44 H new ATOM 0 HB1 ALA A 6 0.362 -0.898 4.302 1.00 0.55 H new ATOM 0 HB2 ALA A 6 -1.007 -0.644 5.411 1.00 0.55 H new ATOM 0 HB3 ALA A 6 -0.948 0.220 3.856 1.00 0.55 H new ATOM 77 N ALA A 7 0.768 2.292 3.345 1.00 0.35 N ATOM 78 CA ALA A 7 1.531 2.955 2.306 1.00 0.34 C ATOM 79 C ALA A 7 2.351 4.107 2.850 1.00 0.40 C ATOM 80 O ALA A 7 3.492 4.301 2.440 1.00 0.49 O ATOM 81 CB ALA A 7 0.619 3.354 1.158 1.00 0.37 C ATOM 0 H ALA A 7 -0.243 2.361 3.229 1.00 0.35 H new ATOM 0 HA ALA A 7 2.260 2.250 1.907 1.00 0.34 H new ATOM 0 HB1 ALA A 7 1.204 3.851 0.384 1.00 0.37 H new ATOM 0 HB2 ALA A 7 0.148 2.464 0.741 1.00 0.37 H new ATOM 0 HB3 ALA A 7 -0.150 4.034 1.524 1.00 0.37 H new ATOM 87 N ILE A 8 1.803 4.829 3.815 1.00 0.52 N ATOM 88 CA ILE A 8 2.523 5.867 4.513 1.00 0.71 C ATOM 89 C ILE A 8 3.814 5.274 5.090 1.00 0.73 C ATOM 90 O ILE A 8 4.880 5.874 4.921 1.00 0.82 O ATOM 91 CB ILE A 8 1.599 6.538 5.549 1.00 0.92 C ATOM 92 CG1 ILE A 8 1.103 7.911 5.079 1.00 1.15 C ATOM 93 CG2 ILE A 8 2.248 6.695 6.915 1.00 1.06 C ATOM 94 CD1 ILE A 8 0.059 7.742 3.983 1.00 1.28 C ATOM 0 H ILE A 8 0.842 4.706 4.133 1.00 0.52 H new ATOM 0 HA ILE A 8 2.829 6.667 3.839 1.00 0.71 H new ATOM 0 HB ILE A 8 0.752 5.859 5.645 1.00 0.92 H new ATOM 0 HG12 ILE A 8 0.675 8.459 5.919 1.00 1.15 H new ATOM 0 HG13 ILE A 8 1.940 8.501 4.707 1.00 1.15 H new ATOM 0 HG21 ILE A 8 1.546 7.174 7.598 1.00 1.06 H new ATOM 0 HG22 ILE A 8 2.521 5.714 7.303 1.00 1.06 H new ATOM 0 HG23 ILE A 8 3.143 7.311 6.824 1.00 1.06 H new ATOM 0 HD11 ILE A 8 -0.287 8.722 3.656 1.00 1.28 H new ATOM 0 HD12 ILE A 8 0.500 7.213 3.139 1.00 1.28 H new ATOM 0 HD13 ILE A 8 -0.785 7.170 4.369 1.00 1.28 H new ATOM 106 N GLN A 9 3.740 4.109 5.748 1.00 0.70 N ATOM 107 CA GLN A 9 4.915 3.513 6.373 1.00 0.77 C ATOM 108 C GLN A 9 5.900 3.067 5.280 1.00 0.80 C ATOM 109 O GLN A 9 7.105 3.075 5.523 1.00 1.14 O ATOM 110 CB GLN A 9 4.550 2.381 7.340 1.00 0.69 C ATOM 111 CG GLN A 9 5.747 2.079 8.267 1.00 0.85 C ATOM 112 CD GLN A 9 6.510 0.793 7.972 1.00 1.57 C ATOM 113 OE1 GLN A 9 6.051 -0.351 8.459 1.00 2.88 O flip ATOM 114 NE2 GLN A 9 7.556 0.806 7.331 1.00 3.07 N flip ATOM 0 H GLN A 9 2.882 3.568 5.858 1.00 0.70 H new ATOM 0 HA GLN A 9 5.405 4.266 6.991 1.00 0.77 H new ATOM 0 HB2 GLN A 9 3.681 2.664 7.934 1.00 0.69 H new ATOM 0 HB3 GLN A 9 4.277 1.486 6.781 1.00 0.69 H new ATOM 0 HG2 GLN A 9 6.445 2.914 8.210 1.00 0.85 H new ATOM 0 HG3 GLN A 9 5.384 2.036 9.294 1.00 0.85 H new ATOM 0 HE21 GLN A 9 7.913 1.684 6.955 1.00 3.07 H new ATOM 0 HE22 GLN A 9 8.069 -0.062 7.175 1.00 3.07 H new ATOM 123 N CYS A 10 5.409 2.757 4.070 1.00 0.64 N ATOM 124 CA CYS A 10 6.215 2.516 2.863 1.00 0.68 C ATOM 125 C CYS A 10 6.667 1.061 2.868 1.00 0.63 C ATOM 126 O CYS A 10 7.857 0.771 2.858 1.00 0.86 O ATOM 127 CB CYS A 10 7.371 3.532 2.751 1.00 0.92 C ATOM 128 SG CYS A 10 8.045 3.883 1.113 1.00 1.08 S ATOM 0 H CYS A 10 4.408 2.664 3.899 1.00 0.64 H new ATOM 0 HA CYS A 10 5.619 2.675 1.964 1.00 0.68 H new ATOM 0 HB2 CYS A 10 7.028 4.474 3.179 1.00 0.92 H new ATOM 0 HB3 CYS A 10 8.189 3.176 3.378 1.00 0.92 H new ATOM 133 N VAL A 11 5.708 0.133 2.932 1.00 0.46 N ATOM 134 CA VAL A 11 5.920 -1.300 3.075 1.00 0.58 C ATOM 135 C VAL A 11 4.959 -2.021 2.145 1.00 0.59 C ATOM 136 O VAL A 11 3.754 -1.983 2.390 1.00 0.48 O ATOM 137 CB VAL A 11 5.724 -1.771 4.514 1.00 0.57 C ATOM 138 CG1 VAL A 11 7.038 -2.223 5.153 1.00 1.04 C ATOM 139 CG2 VAL A 11 5.136 -0.670 5.363 1.00 0.60 C ATOM 0 H VAL A 11 4.719 0.377 2.883 1.00 0.46 H new ATOM 0 HA VAL A 11 6.952 -1.529 2.811 1.00 0.58 H new ATOM 0 HB VAL A 11 5.041 -2.619 4.471 1.00 0.57 H new ATOM 0 HG11 VAL A 11 6.852 -2.550 6.176 1.00 1.04 H new ATOM 0 HG12 VAL A 11 7.456 -3.050 4.579 1.00 1.04 H new ATOM 0 HG13 VAL A 11 7.744 -1.392 5.160 1.00 1.04 H new ATOM 0 HG21 VAL A 11 5.005 -1.028 6.384 1.00 0.60 H new ATOM 0 HG22 VAL A 11 5.808 0.188 5.363 1.00 0.60 H new ATOM 0 HG23 VAL A 11 4.169 -0.374 4.956 1.00 0.60 H new ATOM 149 N GLU A 12 5.456 -2.644 1.075 1.00 0.81 N ATOM 150 CA GLU A 12 4.603 -3.213 0.037 1.00 0.93 C ATOM 151 C GLU A 12 3.597 -4.166 0.680 1.00 0.70 C ATOM 152 O GLU A 12 2.392 -4.127 0.422 1.00 0.88 O ATOM 153 CB GLU A 12 5.456 -3.908 -1.040 1.00 1.20 C ATOM 154 CG GLU A 12 4.857 -3.752 -2.446 1.00 0.84 C ATOM 155 CD GLU A 12 5.334 -4.869 -3.351 1.00 1.02 C ATOM 156 OE1 GLU A 12 6.407 -4.716 -3.968 1.00 2.03 O ATOM 157 OE2 GLU A 12 4.653 -5.919 -3.367 1.00 2.05 O ATOM 0 H GLU A 12 6.455 -2.766 0.907 1.00 0.81 H new ATOM 0 HA GLU A 12 4.047 -2.420 -0.464 1.00 0.93 H new ATOM 0 HB2 GLU A 12 6.463 -3.491 -1.028 1.00 1.20 H new ATOM 0 HB3 GLU A 12 5.547 -4.968 -0.801 1.00 1.20 H new ATOM 0 HG2 GLU A 12 3.769 -3.763 -2.388 1.00 0.84 H new ATOM 0 HG3 GLU A 12 5.144 -2.788 -2.866 1.00 0.84 H new ATOM 164 N SER A 13 4.113 -4.987 1.587 1.00 0.45 N ATOM 165 CA SER A 13 3.310 -6.020 2.219 1.00 0.45 C ATOM 166 C SER A 13 2.357 -5.442 3.254 1.00 0.59 C ATOM 167 O SER A 13 1.372 -6.091 3.615 1.00 1.15 O ATOM 168 CB SER A 13 4.206 -7.126 2.788 1.00 0.52 C ATOM 169 OG SER A 13 3.466 -8.230 3.278 1.00 2.11 O ATOM 0 H SER A 13 5.083 -4.955 1.899 1.00 0.45 H new ATOM 0 HA SER A 13 2.679 -6.477 1.457 1.00 0.45 H new ATOM 0 HB2 SER A 13 4.891 -7.468 2.012 1.00 0.52 H new ATOM 0 HB3 SER A 13 4.816 -6.716 3.593 1.00 0.52 H new ATOM 0 HG SER A 13 4.082 -8.907 3.628 1.00 2.11 H new ATOM 175 N ALA A 14 2.611 -4.219 3.725 1.00 0.35 N ATOM 176 CA ALA A 14 1.693 -3.627 4.662 1.00 0.36 C ATOM 177 C ALA A 14 0.351 -3.472 3.954 1.00 0.35 C ATOM 178 O ALA A 14 -0.616 -4.053 4.431 1.00 0.40 O ATOM 179 CB ALA A 14 2.233 -2.348 5.294 1.00 0.39 C ATOM 0 H ALA A 14 3.418 -3.647 3.476 1.00 0.35 H new ATOM 0 HA ALA A 14 1.555 -4.278 5.525 1.00 0.36 H new ATOM 0 HB1 ALA A 14 1.497 -1.948 5.991 1.00 0.39 H new ATOM 0 HB2 ALA A 14 3.157 -2.568 5.829 1.00 0.39 H new ATOM 0 HB3 ALA A 14 2.432 -1.613 4.514 1.00 0.39 H new ATOM 185 N CYS A 15 0.287 -2.785 2.804 1.00 0.34 N ATOM 186 CA CYS A 15 -0.961 -2.634 2.048 1.00 0.38 C ATOM 187 C CYS A 15 -1.533 -4.005 1.730 1.00 0.43 C ATOM 188 O CYS A 15 -2.740 -4.190 1.827 1.00 0.45 O ATOM 189 CB CYS A 15 -0.682 -2.006 0.670 1.00 0.46 C ATOM 190 SG CYS A 15 -0.107 -0.309 0.514 1.00 0.74 S ATOM 0 H CYS A 15 1.090 -2.324 2.377 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.632 -2.022 2.651 1.00 0.38 H new ATOM 0 HB2 CYS A 15 0.056 -2.638 0.177 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -1.604 -2.083 0.093 1.00 0.46 H new ATOM 195 N GLU A 16 -0.684 -4.939 1.296 1.00 0.50 N ATOM 196 CA GLU A 16 -1.096 -6.272 0.885 1.00 0.64 C ATOM 197 C GLU A 16 -2.021 -6.876 1.946 1.00 0.67 C ATOM 198 O GLU A 16 -3.174 -7.173 1.654 1.00 0.86 O ATOM 199 CB GLU A 16 0.169 -7.103 0.600 1.00 0.75 C ATOM 200 CG GLU A 16 0.026 -8.200 -0.460 1.00 1.57 C ATOM 201 CD GLU A 16 -0.735 -9.412 0.016 1.00 1.81 C ATOM 202 OE1 GLU A 16 -0.577 -9.799 1.188 1.00 2.21 O ATOM 203 OE2 GLU A 16 -1.409 -10.033 -0.837 1.00 3.10 O ATOM 0 H GLU A 16 0.321 -4.783 1.221 1.00 0.50 H new ATOM 0 HA GLU A 16 -1.679 -6.252 -0.036 1.00 0.64 H new ATOM 0 HB2 GLU A 16 0.963 -6.425 0.288 1.00 0.75 H new ATOM 0 HB3 GLU A 16 0.494 -7.566 1.532 1.00 0.75 H new ATOM 0 HG2 GLU A 16 -0.479 -7.785 -1.333 1.00 1.57 H new ATOM 0 HG3 GLU A 16 1.019 -8.511 -0.784 1.00 1.57 H new ATOM 210 N SER A 17 -1.548 -7.007 3.184 1.00 0.64 N ATOM 211 CA SER A 17 -2.370 -7.584 4.238 1.00 0.79 C ATOM 212 C SER A 17 -3.434 -6.581 4.713 1.00 0.86 C ATOM 213 O SER A 17 -4.567 -6.960 5.003 1.00 1.60 O ATOM 214 CB SER A 17 -1.467 -8.047 5.389 1.00 0.88 C ATOM 215 OG SER A 17 -2.037 -9.119 6.120 1.00 2.45 O ATOM 0 H SER A 17 -0.612 -6.725 3.476 1.00 0.64 H new ATOM 0 HA SER A 17 -2.905 -8.451 3.849 1.00 0.79 H new ATOM 0 HB2 SER A 17 -0.501 -8.356 4.989 1.00 0.88 H new ATOM 0 HB3 SER A 17 -1.281 -7.210 6.062 1.00 0.88 H new ATOM 0 HG SER A 17 -1.429 -9.383 6.841 1.00 2.45 H new ATOM 221 N LEU A 18 -3.050 -5.316 4.872 1.00 0.51 N ATOM 222 CA LEU A 18 -3.791 -4.307 5.619 1.00 0.51 C ATOM 223 C LEU A 18 -5.010 -3.813 4.840 1.00 0.51 C ATOM 224 O LEU A 18 -6.107 -3.705 5.393 1.00 0.70 O ATOM 225 CB LEU A 18 -2.820 -3.176 5.991 1.00 0.72 C ATOM 226 CG LEU A 18 -3.345 -2.109 6.941 1.00 0.49 C ATOM 227 CD1 LEU A 18 -4.194 -2.717 8.065 1.00 0.80 C ATOM 228 CD2 LEU A 18 -2.174 -1.393 7.629 1.00 1.13 C ATOM 0 H LEU A 18 -2.185 -4.955 4.470 1.00 0.51 H new ATOM 0 HA LEU A 18 -4.194 -4.738 6.535 1.00 0.51 H new ATOM 0 HB2 LEU A 18 -1.932 -3.623 6.439 1.00 0.72 H new ATOM 0 HB3 LEU A 18 -2.501 -2.686 5.071 1.00 0.72 H new ATOM 0 HG LEU A 18 -3.945 -1.426 6.339 1.00 0.49 H new ATOM 0 HD11 LEU A 18 -4.550 -1.923 8.722 1.00 0.80 H new ATOM 0 HD12 LEU A 18 -5.047 -3.241 7.634 1.00 0.80 H new ATOM 0 HD13 LEU A 18 -3.589 -3.419 8.639 1.00 0.80 H new ATOM 0 HD21 LEU A 18 -2.561 -0.632 8.306 1.00 1.13 H new ATOM 0 HD22 LEU A 18 -1.586 -2.117 8.194 1.00 1.13 H new ATOM 0 HD23 LEU A 18 -1.543 -0.922 6.876 1.00 1.13 H new ATOM 240 N CYS A 19 -4.848 -3.567 3.545 1.00 0.41 N ATOM 241 CA CYS A 19 -5.957 -3.346 2.623 1.00 0.36 C ATOM 242 C CYS A 19 -6.394 -4.763 2.239 1.00 0.57 C ATOM 243 O CYS A 19 -5.630 -5.722 2.373 1.00 0.79 O ATOM 244 CB CYS A 19 -5.503 -2.560 1.372 1.00 0.26 C ATOM 245 SG CYS A 19 -4.344 -1.200 1.604 1.00 0.52 S ATOM 0 H CYS A 19 -3.932 -3.515 3.100 1.00 0.41 H new ATOM 0 HA CYS A 19 -6.757 -2.755 3.069 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -5.052 -3.269 0.678 1.00 0.26 H new ATOM 0 HB3 CYS A 19 -6.394 -2.161 0.887 1.00 0.26 H new ATOM 250 N THR A 20 -7.635 -4.953 1.817 1.00 0.64 N ATOM 251 CA THR A 20 -8.136 -6.283 1.510 1.00 0.86 C ATOM 252 C THR A 20 -7.917 -6.517 0.027 1.00 0.51 C ATOM 253 O THR A 20 -6.820 -6.898 -0.367 1.00 0.59 O ATOM 254 CB THR A 20 -9.562 -6.423 2.045 1.00 1.44 C ATOM 255 OG1 THR A 20 -9.503 -6.042 3.407 1.00 2.04 O ATOM 256 CG2 THR A 20 -10.031 -7.872 1.941 1.00 2.22 C ATOM 0 H THR A 20 -8.313 -4.203 1.680 1.00 0.64 H new ATOM 0 HA THR A 20 -7.601 -7.089 2.012 1.00 0.86 H new ATOM 0 HB THR A 20 -10.259 -5.808 1.476 1.00 1.44 H new ATOM 0 HG1 THR A 20 -10.396 -6.111 3.805 1.00 2.04 H new ATOM 0 HG21 THR A 20 -11.047 -7.954 2.326 1.00 2.22 H new ATOM 0 HG22 THR A 20 -10.012 -8.187 0.898 1.00 2.22 H new ATOM 0 HG23 THR A 20 -9.369 -8.511 2.525 1.00 2.22 H new ATOM 264 N GLU A 21 -8.902 -6.241 -0.811 1.00 0.88 N ATOM 265 CA GLU A 21 -8.779 -6.037 -2.219 1.00 0.95 C ATOM 266 C GLU A 21 -9.982 -5.200 -2.624 1.00 1.40 C ATOM 267 O GLU A 21 -10.879 -4.950 -1.812 1.00 1.87 O ATOM 268 CB GLU A 21 -8.735 -7.392 -2.907 1.00 1.09 C ATOM 269 CG GLU A 21 -9.758 -8.424 -2.421 1.00 3.20 C ATOM 270 CD GLU A 21 -9.582 -9.713 -3.187 1.00 3.70 C ATOM 271 OE1 GLU A 21 -10.121 -9.831 -4.300 1.00 4.55 O ATOM 272 OE2 GLU A 21 -8.829 -10.589 -2.704 1.00 3.94 O ATOM 0 H GLU A 21 -9.866 -6.151 -0.491 1.00 0.88 H new ATOM 0 HA GLU A 21 -7.866 -5.516 -2.507 1.00 0.95 H new ATOM 0 HB2 GLU A 21 -8.882 -7.240 -3.976 1.00 1.09 H new ATOM 0 HB3 GLU A 21 -7.737 -7.811 -2.779 1.00 1.09 H new ATOM 0 HG2 GLU A 21 -9.629 -8.603 -1.354 1.00 3.20 H new ATOM 0 HG3 GLU A 21 -10.769 -8.042 -2.560 1.00 3.20 H new ATOM 279 N GLY A 22 -9.995 -4.754 -3.867 1.00 1.53 N ATOM 280 CA GLY A 22 -11.134 -4.021 -4.379 1.00 2.05 C ATOM 281 C GLY A 22 -10.920 -2.559 -4.043 1.00 2.12 C ATOM 282 O GLY A 22 -11.506 -2.034 -3.099 1.00 3.59 O ATOM 0 H GLY A 22 -9.235 -4.886 -4.535 1.00 1.53 H new ATOM 0 HA2 GLY A 22 -11.226 -4.158 -5.456 1.00 2.05 H new ATOM 0 HA3 GLY A 22 -12.058 -4.386 -3.932 1.00 2.05 H new ATOM 286 N GLU A 23 -10.013 -1.942 -4.790 1.00 0.99 N ATOM 287 CA GLU A 23 -9.719 -0.528 -4.918 1.00 0.73 C ATOM 288 C GLU A 23 -8.801 -0.061 -3.794 1.00 0.53 C ATOM 289 O GLU A 23 -7.898 0.749 -4.005 1.00 0.55 O ATOM 290 CB GLU A 23 -10.998 0.291 -5.187 1.00 1.01 C ATOM 291 CG GLU A 23 -11.520 1.149 -4.032 1.00 2.22 C ATOM 292 CD GLU A 23 -10.659 2.370 -3.778 1.00 3.30 C ATOM 293 OE1 GLU A 23 -10.188 2.978 -4.765 1.00 3.57 O ATOM 294 OE2 GLU A 23 -10.497 2.716 -2.593 1.00 4.78 O ATOM 0 H GLU A 23 -9.396 -2.490 -5.389 1.00 0.99 H new ATOM 0 HA GLU A 23 -9.128 -0.338 -5.814 1.00 0.73 H new ATOM 0 HB2 GLU A 23 -10.811 0.945 -6.039 1.00 1.01 H new ATOM 0 HB3 GLU A 23 -11.788 -0.399 -5.482 1.00 1.01 H new ATOM 0 HG2 GLU A 23 -12.539 1.467 -4.252 1.00 2.22 H new ATOM 0 HG3 GLU A 23 -11.563 0.545 -3.126 1.00 2.22 H new ATOM 301 N ASP A 24 -8.990 -0.637 -2.606 1.00 0.49 N ATOM 302 CA ASP A 24 -8.324 -0.148 -1.419 1.00 0.57 C ATOM 303 C ASP A 24 -6.841 -0.402 -1.563 1.00 0.44 C ATOM 304 O ASP A 24 -6.025 0.505 -1.391 1.00 0.50 O ATOM 305 CB ASP A 24 -8.819 -0.873 -0.169 1.00 0.82 C ATOM 306 CG ASP A 24 -8.602 -0.038 1.077 1.00 1.13 C ATOM 307 OD1 ASP A 24 -8.731 1.206 0.995 1.00 2.50 O ATOM 308 OD2 ASP A 24 -8.391 -0.655 2.139 1.00 1.43 O ATOM 0 H ASP A 24 -9.599 -1.440 -2.450 1.00 0.49 H new ATOM 0 HA ASP A 24 -8.537 0.916 -1.313 1.00 0.57 H new ATOM 0 HB2 ASP A 24 -9.879 -1.102 -0.275 1.00 0.82 H new ATOM 0 HB3 ASP A 24 -8.296 -1.824 -0.067 1.00 0.82 H new ATOM 313 N ARG A 25 -6.515 -1.661 -1.899 1.00 0.35 N ATOM 314 CA ARG A 25 -5.160 -2.016 -2.235 1.00 0.30 C ATOM 315 C ARG A 25 -4.658 -1.024 -3.271 1.00 0.30 C ATOM 316 O ARG A 25 -3.655 -0.382 -3.022 1.00 0.37 O ATOM 317 CB ARG A 25 -5.018 -3.429 -2.828 1.00 0.47 C ATOM 318 CG ARG A 25 -5.006 -4.516 -1.762 1.00 0.54 C ATOM 319 CD ARG A 25 -4.376 -5.822 -2.265 1.00 0.52 C ATOM 320 NE ARG A 25 -4.339 -6.830 -1.197 1.00 0.45 N ATOM 321 CZ ARG A 25 -3.692 -8.007 -1.246 1.00 0.69 C ATOM 322 NH1 ARG A 25 -2.843 -8.276 -2.234 1.00 0.95 N ATOM 323 NH2 ARG A 25 -3.862 -8.938 -0.311 1.00 0.94 N ATOM 0 H ARG A 25 -7.180 -2.434 -1.940 1.00 0.35 H new ATOM 0 HA ARG A 25 -4.585 -1.995 -1.309 1.00 0.30 H new ATOM 0 HB2 ARG A 25 -5.841 -3.613 -3.519 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -4.097 -3.484 -3.408 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -4.454 -4.161 -0.892 1.00 0.54 H new ATOM 0 HG3 ARG A 25 -6.027 -4.711 -1.434 1.00 0.54 H new ATOM 0 HD2 ARG A 25 -4.947 -6.204 -3.111 1.00 0.52 H new ATOM 0 HD3 ARG A 25 -3.365 -5.629 -2.624 1.00 0.52 H new ATOM 0 HE ARG A 25 -4.851 -6.617 -0.341 1.00 0.45 H new ATOM 0 HH11 ARG A 25 -2.677 -7.585 -2.966 1.00 0.95 H new ATOM 0 HH12 ARG A 25 -2.358 -9.173 -2.260 1.00 0.95 H new ATOM 0 HH21 ARG A 25 -4.497 -8.768 0.469 1.00 0.94 H new ATOM 0 HH22 ARG A 25 -3.358 -9.822 -0.374 1.00 0.94 H new ATOM 337 N THR A 26 -5.327 -0.918 -4.421 1.00 0.34 N ATOM 338 CA THR A 26 -4.849 -0.172 -5.575 1.00 0.36 C ATOM 339 C THR A 26 -4.194 1.153 -5.182 1.00 0.33 C ATOM 340 O THR A 26 -2.991 1.318 -5.381 1.00 0.32 O ATOM 341 CB THR A 26 -5.989 0.000 -6.588 1.00 0.45 C ATOM 342 OG1 THR A 26 -6.688 -1.230 -6.711 1.00 0.63 O ATOM 343 CG2 THR A 26 -5.434 0.419 -7.953 1.00 0.64 C ATOM 0 H THR A 26 -6.234 -1.359 -4.574 1.00 0.34 H new ATOM 0 HA THR A 26 -4.057 -0.746 -6.056 1.00 0.36 H new ATOM 0 HB THR A 26 -6.666 0.779 -6.237 1.00 0.45 H new ATOM 0 HG1 THR A 26 -7.419 -1.128 -7.355 1.00 0.63 H new ATOM 0 HG21 THR A 26 -6.256 0.537 -8.659 1.00 0.64 H new ATOM 0 HG22 THR A 26 -4.902 1.365 -7.855 1.00 0.64 H new ATOM 0 HG23 THR A 26 -4.749 -0.346 -8.318 1.00 0.64 H new ATOM 351 N GLY A 27 -4.950 2.078 -4.591 1.00 0.46 N ATOM 352 CA GLY A 27 -4.407 3.392 -4.273 1.00 0.56 C ATOM 353 C GLY A 27 -3.233 3.308 -3.292 1.00 0.45 C ATOM 354 O GLY A 27 -2.286 4.092 -3.373 1.00 0.50 O ATOM 0 H GLY A 27 -5.926 1.942 -4.327 1.00 0.46 H new ATOM 0 HA2 GLY A 27 -4.078 3.880 -5.191 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -5.193 4.015 -3.845 1.00 0.56 H new ATOM 358 N CYS A 28 -3.274 2.353 -2.362 1.00 0.44 N ATOM 359 CA CYS A 28 -2.221 2.183 -1.368 1.00 0.40 C ATOM 360 C CYS A 28 -0.951 1.679 -2.039 1.00 0.35 C ATOM 361 O CYS A 28 0.156 2.163 -1.822 1.00 0.38 O ATOM 362 CB CYS A 28 -2.725 1.179 -0.336 1.00 0.40 C ATOM 363 SG CYS A 28 -1.696 0.884 1.114 1.00 0.54 S ATOM 0 H CYS A 28 -4.036 1.680 -2.279 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.984 3.130 -0.884 1.00 0.40 H new ATOM 0 HB2 CYS A 28 -3.703 1.514 0.009 1.00 0.40 H new ATOM 0 HB3 CYS A 28 -2.875 0.225 -0.841 1.00 0.40 H new ATOM 368 N TYR A 29 -1.127 0.671 -2.876 1.00 0.36 N ATOM 369 CA TYR A 29 -0.058 -0.106 -3.455 1.00 0.30 C ATOM 370 C TYR A 29 0.655 0.804 -4.447 1.00 0.31 C ATOM 371 O TYR A 29 1.870 0.948 -4.381 1.00 0.31 O ATOM 372 CB TYR A 29 -0.667 -1.340 -4.136 1.00 0.34 C ATOM 373 CG TYR A 29 0.025 -2.645 -3.824 1.00 0.37 C ATOM 374 CD1 TYR A 29 1.179 -3.047 -4.520 1.00 0.69 C ATOM 375 CD2 TYR A 29 -0.491 -3.450 -2.791 1.00 0.47 C ATOM 376 CE1 TYR A 29 1.831 -4.236 -4.152 1.00 0.95 C ATOM 377 CE2 TYR A 29 0.163 -4.636 -2.430 1.00 0.52 C ATOM 378 CZ TYR A 29 1.353 -5.003 -3.073 1.00 0.82 C ATOM 379 OH TYR A 29 2.065 -6.065 -2.610 1.00 1.31 O ATOM 0 H TYR A 29 -2.052 0.365 -3.178 1.00 0.36 H new ATOM 0 HA TYR A 29 0.658 -0.461 -2.714 1.00 0.30 H new ATOM 0 HB2 TYR A 29 -1.713 -1.421 -3.841 1.00 0.34 H new ATOM 0 HB3 TYR A 29 -0.651 -1.186 -5.215 1.00 0.34 H new ATOM 0 HD1 TYR A 29 1.561 -2.446 -5.332 1.00 0.69 H new ATOM 0 HD2 TYR A 29 -1.393 -3.153 -2.276 1.00 0.47 H new ATOM 0 HE1 TYR A 29 2.703 -4.563 -4.699 1.00 0.95 H new ATOM 0 HE2 TYR A 29 -0.250 -5.267 -1.657 1.00 0.52 H new ATOM 0 HH TYR A 29 3.014 -5.938 -2.818 1.00 1.31 H new ATOM 389 N MET A 30 -0.110 1.442 -5.340 1.00 0.36 N ATOM 390 CA MET A 30 0.380 2.373 -6.350 1.00 0.42 C ATOM 391 C MET A 30 1.366 3.378 -5.744 1.00 0.47 C ATOM 392 O MET A 30 2.405 3.659 -6.341 1.00 0.55 O ATOM 393 CB MET A 30 -0.800 3.097 -7.008 1.00 0.44 C ATOM 394 CG MET A 30 -1.656 2.172 -7.887 1.00 0.41 C ATOM 395 SD MET A 30 -1.224 2.204 -9.641 1.00 1.31 S ATOM 396 CE MET A 30 -2.208 0.845 -10.291 1.00 2.86 C ATOM 0 H MET A 30 -1.122 1.317 -5.376 1.00 0.36 H new ATOM 0 HA MET A 30 0.915 1.806 -7.112 1.00 0.42 H new ATOM 0 HB2 MET A 30 -1.428 3.536 -6.233 1.00 0.44 H new ATOM 0 HB3 MET A 30 -0.422 3.919 -7.616 1.00 0.44 H new ATOM 0 HG2 MET A 30 -1.560 1.150 -7.520 1.00 0.41 H new ATOM 0 HG3 MET A 30 -2.703 2.453 -7.778 1.00 0.41 H new ATOM 0 HE1 MET A 30 -2.037 0.753 -11.364 1.00 2.86 H new ATOM 0 HE2 MET A 30 -1.919 -0.082 -9.796 1.00 2.86 H new ATOM 0 HE3 MET A 30 -3.264 1.040 -10.107 1.00 2.86 H new ATOM 406 N TYR A 31 1.055 3.909 -4.556 1.00 0.49 N ATOM 407 CA TYR A 31 1.973 4.785 -3.848 1.00 0.51 C ATOM 408 C TYR A 31 3.308 4.091 -3.661 1.00 0.44 C ATOM 409 O TYR A 31 4.300 4.528 -4.233 1.00 0.50 O ATOM 410 CB TYR A 31 1.385 5.221 -2.497 1.00 0.53 C ATOM 411 CG TYR A 31 2.304 6.058 -1.625 1.00 0.56 C ATOM 412 CD1 TYR A 31 3.236 5.446 -0.763 1.00 0.62 C ATOM 413 CD2 TYR A 31 2.124 7.450 -1.562 1.00 0.73 C ATOM 414 CE1 TYR A 31 4.062 6.228 0.059 1.00 0.81 C ATOM 415 CE2 TYR A 31 2.910 8.227 -0.694 1.00 0.93 C ATOM 416 CZ TYR A 31 3.892 7.618 0.100 1.00 0.94 C ATOM 417 OH TYR A 31 4.683 8.358 0.929 1.00 1.26 O ATOM 0 H TYR A 31 0.173 3.743 -4.071 1.00 0.49 H new ATOM 0 HA TYR A 31 2.128 5.684 -4.444 1.00 0.51 H new ATOM 0 HB2 TYR A 31 0.473 5.788 -2.683 1.00 0.53 H new ATOM 0 HB3 TYR A 31 1.097 4.329 -1.941 1.00 0.53 H new ATOM 0 HD1 TYR A 31 3.315 4.369 -0.735 1.00 0.62 H new ATOM 0 HD2 TYR A 31 1.379 7.925 -2.183 1.00 0.73 H new ATOM 0 HE1 TYR A 31 4.828 5.759 0.659 1.00 0.81 H new ATOM 0 HE2 TYR A 31 2.757 9.295 -0.638 1.00 0.93 H new ATOM 0 HH TYR A 31 4.448 9.306 0.846 1.00 1.26 H new ATOM 427 N ILE A 32 3.356 3.028 -2.864 1.00 0.37 N ATOM 428 CA ILE A 32 4.607 2.358 -2.521 1.00 0.31 C ATOM 429 C ILE A 32 5.357 2.037 -3.811 1.00 0.35 C ATOM 430 O ILE A 32 6.541 2.327 -3.961 1.00 0.38 O ATOM 431 CB ILE A 32 4.312 1.079 -1.724 1.00 0.27 C ATOM 432 CG1 ILE A 32 3.472 1.417 -0.480 1.00 0.50 C ATOM 433 CG2 ILE A 32 5.623 0.372 -1.333 1.00 0.44 C ATOM 434 CD1 ILE A 32 3.207 0.158 0.329 1.00 0.35 C ATOM 0 H ILE A 32 2.530 2.607 -2.438 1.00 0.37 H new ATOM 0 HA ILE A 32 5.225 3.006 -1.899 1.00 0.31 H new ATOM 0 HB ILE A 32 3.739 0.395 -2.350 1.00 0.27 H new ATOM 0 HG12 ILE A 32 3.996 2.150 0.134 1.00 0.50 H new ATOM 0 HG13 ILE A 32 2.528 1.870 -0.781 1.00 0.50 H new ATOM 0 HG21 ILE A 32 5.394 -0.532 -0.769 1.00 0.44 H new ATOM 0 HG22 ILE A 32 6.176 0.107 -2.234 1.00 0.44 H new ATOM 0 HG23 ILE A 32 6.227 1.040 -0.719 1.00 0.44 H new ATOM 0 HD11 ILE A 32 2.612 0.408 1.207 1.00 0.35 H new ATOM 0 HD12 ILE A 32 2.664 -0.561 -0.284 1.00 0.35 H new ATOM 0 HD13 ILE A 32 4.155 -0.278 0.645 1.00 0.35 H new ATOM 446 N TYR A 33 4.598 1.500 -4.752 1.00 0.35 N ATOM 447 CA TYR A 33 4.980 1.040 -6.066 1.00 0.37 C ATOM 448 C TYR A 33 5.595 2.143 -6.927 1.00 0.47 C ATOM 449 O TYR A 33 6.089 1.877 -8.020 1.00 0.57 O ATOM 450 CB TYR A 33 3.717 0.468 -6.685 1.00 0.35 C ATOM 451 CG TYR A 33 3.889 -0.212 -8.015 1.00 0.41 C ATOM 452 CD1 TYR A 33 4.149 -1.594 -8.077 1.00 0.62 C ATOM 453 CD2 TYR A 33 3.731 0.533 -9.191 1.00 0.61 C ATOM 454 CE1 TYR A 33 4.148 -2.245 -9.320 1.00 0.82 C ATOM 455 CE2 TYR A 33 3.798 -0.110 -10.431 1.00 0.78 C ATOM 456 CZ TYR A 33 3.920 -1.505 -10.489 1.00 0.80 C ATOM 457 OH TYR A 33 3.945 -2.123 -11.701 1.00 1.20 O ATOM 0 H TYR A 33 3.600 1.364 -4.593 1.00 0.35 H new ATOM 0 HA TYR A 33 5.766 0.288 -5.997 1.00 0.37 H new ATOM 0 HB2 TYR A 33 3.284 -0.248 -5.986 1.00 0.35 H new ATOM 0 HB3 TYR A 33 2.995 1.276 -6.802 1.00 0.35 H new ATOM 0 HD1 TYR A 33 4.348 -2.150 -7.173 1.00 0.62 H new ATOM 0 HD2 TYR A 33 3.558 1.598 -9.140 1.00 0.61 H new ATOM 0 HE1 TYR A 33 4.322 -3.309 -9.376 1.00 0.82 H new ATOM 0 HE2 TYR A 33 3.756 0.468 -11.343 1.00 0.78 H new ATOM 0 HH TYR A 33 3.767 -1.467 -12.407 1.00 1.20 H new ATOM 467 N SER A 34 5.540 3.399 -6.494 1.00 0.65 N ATOM 468 CA SER A 34 6.316 4.466 -7.100 1.00 0.92 C ATOM 469 C SER A 34 7.034 5.369 -6.085 1.00 0.73 C ATOM 470 O SER A 34 7.792 6.246 -6.487 1.00 1.06 O ATOM 471 CB SER A 34 5.372 5.211 -8.038 1.00 1.29 C ATOM 472 OG SER A 34 5.178 4.390 -9.187 1.00 1.88 O ATOM 0 H SER A 34 4.956 3.701 -5.714 1.00 0.65 H new ATOM 0 HA SER A 34 7.151 4.051 -7.664 1.00 0.92 H new ATOM 0 HB2 SER A 34 4.421 5.412 -7.545 1.00 1.29 H new ATOM 0 HB3 SER A 34 5.794 6.175 -8.322 1.00 1.29 H new ATOM 0 HG SER A 34 5.531 3.493 -9.011 1.00 1.88 H new ATOM 478 N ASN A 35 6.832 5.169 -4.785 1.00 0.39 N ATOM 479 CA ASN A 35 7.381 6.032 -3.734 1.00 0.37 C ATOM 480 C ASN A 35 8.557 5.381 -3.023 1.00 0.45 C ATOM 481 O ASN A 35 9.400 6.081 -2.454 1.00 0.70 O ATOM 482 CB ASN A 35 6.311 6.352 -2.679 1.00 0.41 C ATOM 483 CG ASN A 35 5.401 7.500 -3.091 1.00 0.51 C ATOM 484 OD1 ASN A 35 5.448 8.574 -2.503 1.00 0.78 O ATOM 485 ND2 ASN A 35 4.553 7.283 -4.084 1.00 0.53 N ATOM 0 H ASN A 35 6.276 4.394 -4.424 1.00 0.39 H new ATOM 0 HA ASN A 35 7.717 6.944 -4.228 1.00 0.37 H new ATOM 0 HB2 ASN A 35 5.707 5.462 -2.499 1.00 0.41 H new ATOM 0 HB3 ASN A 35 6.799 6.602 -1.737 1.00 0.41 H new ATOM 0 HD21 ASN A 35 3.914 8.021 -4.380 1.00 0.53 H new ATOM 0 HD22 ASN A 35 4.538 6.378 -4.554 1.00 0.53 H new ATOM 492 N CYS A 36 8.564 4.052 -2.976 1.00 0.36 N ATOM 493 CA CYS A 36 9.429 3.227 -2.150 1.00 0.43 C ATOM 494 C CYS A 36 10.392 2.484 -3.079 1.00 0.49 C ATOM 495 O CYS A 36 10.086 2.330 -4.263 1.00 0.48 O ATOM 496 CB CYS A 36 8.535 2.249 -1.365 1.00 0.45 C ATOM 497 SG CYS A 36 8.893 2.131 0.389 1.00 0.92 S ATOM 0 H CYS A 36 7.929 3.494 -3.547 1.00 0.36 H new ATOM 0 HA CYS A 36 10.011 3.816 -1.441 1.00 0.43 H new ATOM 0 HB2 CYS A 36 7.495 2.553 -1.488 1.00 0.45 H new ATOM 0 HB3 CYS A 36 8.632 1.258 -1.807 1.00 0.45 H new ATOM 502 N PRO A 37 11.568 2.039 -2.616 1.00 0.70 N ATOM 503 CA PRO A 37 12.414 1.169 -3.417 1.00 0.80 C ATOM 504 C PRO A 37 11.666 -0.149 -3.661 1.00 0.76 C ATOM 505 O PRO A 37 10.835 -0.535 -2.836 1.00 0.93 O ATOM 506 CB PRO A 37 13.683 0.956 -2.585 1.00 1.25 C ATOM 507 CG PRO A 37 13.207 1.181 -1.149 1.00 1.31 C ATOM 508 CD PRO A 37 12.150 2.272 -1.310 1.00 0.88 C ATOM 0 HA PRO A 37 12.665 1.586 -4.392 1.00 0.80 H new ATOM 0 HB2 PRO A 37 14.089 -0.046 -2.721 1.00 1.25 H new ATOM 0 HB3 PRO A 37 14.468 1.659 -2.863 1.00 1.25 H new ATOM 0 HG2 PRO A 37 12.788 0.273 -0.715 1.00 1.31 H new ATOM 0 HG3 PRO A 37 14.021 1.500 -0.498 1.00 1.31 H new ATOM 0 HD2 PRO A 37 11.396 2.210 -0.525 1.00 0.88 H new ATOM 0 HD3 PRO A 37 12.595 3.265 -1.247 1.00 0.88 H new ATOM 516 N PRO A 38 11.935 -0.880 -4.754 1.00 0.79 N ATOM 517 CA PRO A 38 12.914 -0.588 -5.796 1.00 0.84 C ATOM 518 C PRO A 38 12.470 0.516 -6.759 1.00 0.91 C ATOM 519 O PRO A 38 13.259 0.955 -7.595 1.00 1.45 O ATOM 520 CB PRO A 38 13.044 -1.896 -6.578 1.00 1.06 C ATOM 521 CG PRO A 38 11.646 -2.498 -6.455 1.00 1.25 C ATOM 522 CD PRO A 38 11.290 -2.153 -5.016 1.00 1.08 C ATOM 0 HA PRO A 38 13.841 -0.234 -5.345 1.00 0.84 H new ATOM 0 HB2 PRO A 38 13.320 -1.721 -7.618 1.00 1.06 H new ATOM 0 HB3 PRO A 38 13.806 -2.549 -6.152 1.00 1.06 H new ATOM 0 HG2 PRO A 38 10.947 -2.059 -7.167 1.00 1.25 H new ATOM 0 HG3 PRO A 38 11.646 -3.574 -6.630 1.00 1.25 H new ATOM 0 HD2 PRO A 38 10.210 -2.081 -4.885 1.00 1.08 H new ATOM 0 HD3 PRO A 38 11.644 -2.921 -4.329 1.00 1.08 H new ATOM 530 N TYR A 39 11.203 0.907 -6.686 1.00 0.77 N ATOM 531 CA TYR A 39 10.529 1.652 -7.729 1.00 1.09 C ATOM 532 C TYR A 39 11.082 3.060 -7.842 1.00 1.34 C ATOM 533 O TYR A 39 11.403 3.516 -8.939 1.00 1.61 O ATOM 534 CB TYR A 39 9.035 1.676 -7.423 1.00 1.20 C ATOM 535 CG TYR A 39 8.482 0.314 -7.063 1.00 1.21 C ATOM 536 CD1 TYR A 39 8.297 -0.641 -8.074 1.00 1.63 C ATOM 537 CD2 TYR A 39 8.240 -0.030 -5.718 1.00 1.03 C ATOM 538 CE1 TYR A 39 7.731 -1.885 -7.761 1.00 1.93 C ATOM 539 CE2 TYR A 39 7.712 -1.292 -5.400 1.00 1.27 C ATOM 540 CZ TYR A 39 7.416 -2.196 -6.430 1.00 1.75 C ATOM 541 OH TYR A 39 6.714 -3.335 -6.179 1.00 2.26 O ATOM 0 H TYR A 39 10.608 0.708 -5.882 1.00 0.77 H new ATOM 0 HA TYR A 39 10.699 1.165 -8.689 1.00 1.09 H new ATOM 0 HB2 TYR A 39 8.850 2.366 -6.600 1.00 1.20 H new ATOM 0 HB3 TYR A 39 8.499 2.062 -8.290 1.00 1.20 H new ATOM 0 HD1 TYR A 39 8.589 -0.419 -9.090 1.00 1.63 H new ATOM 0 HD2 TYR A 39 8.461 0.677 -4.932 1.00 1.03 H new ATOM 0 HE1 TYR A 39 7.538 -2.603 -8.544 1.00 1.93 H new ATOM 0 HE2 TYR A 39 7.535 -1.564 -4.370 1.00 1.27 H new ATOM 0 HH TYR A 39 6.798 -3.569 -5.231 1.00 2.26 H new ATOM 551 N VAL A 40 11.151 3.752 -6.711 1.00 1.42 N ATOM 552 CA VAL A 40 11.768 5.055 -6.662 1.00 1.89 C ATOM 553 C VAL A 40 13.262 4.888 -6.946 1.00 3.44 C ATOM 554 O VAL A 40 13.744 5.386 -7.959 1.00 3.99 O ATOM 555 CB VAL A 40 11.461 5.703 -5.307 1.00 1.51 C ATOM 556 CG1 VAL A 40 12.249 5.049 -4.166 1.00 2.29 C ATOM 557 CG2 VAL A 40 11.736 7.204 -5.374 1.00 2.49 C ATOM 558 OXT VAL A 40 13.909 4.017 -6.367 1.00 4.68 O ATOM 0 H VAL A 40 10.784 3.424 -5.818 1.00 1.42 H new ATOM 0 HA VAL A 40 11.370 5.729 -7.421 1.00 1.89 H new ATOM 0 HB VAL A 40 10.404 5.545 -5.090 1.00 1.51 H new ATOM 0 HG11 VAL A 40 12.001 5.539 -3.225 1.00 2.29 H new ATOM 0 HG12 VAL A 40 11.990 3.992 -4.104 1.00 2.29 H new ATOM 0 HG13 VAL A 40 13.317 5.150 -4.357 1.00 2.29 H new ATOM 0 HG21 VAL A 40 11.516 7.658 -4.408 1.00 2.49 H new ATOM 0 HG22 VAL A 40 12.784 7.371 -5.623 1.00 2.49 H new ATOM 0 HG23 VAL A 40 11.105 7.656 -6.139 1.00 2.49 H new TER 568 VAL A 40