USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 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 15 THR OG1 : rot 180:sc= 0.0123 USER MOD Set 1.2: A 16 MET CE :methyl 163:sc= -0.308 (180deg=-0.838) USER MOD Single : A 1 ASP N :NH3+ 176:sc= 0.034 (180deg=0.0316) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -159:sc= 0.0377 USER MOD Single : A 7 GLN : amide:sc= -0.649 X(o=-0.65,f=-0.21) USER MOD Single : A 9 MET CE :methyl -177:sc= -0.384 (180deg=-0.469) USER MOD Single : A 11 SER OG : rot 62:sc= 1.23 USER MOD Single : A 14 HIS : no HD1:sc= -0.922 K(o=-0.92,f=-2.1!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 1.4 K(o=1.4,f=-0.41) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -80:sc= 0.95 USER MOD Single : A 33 THR OG1 : rot -61:sc= 0.811 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.893 2.742 12.541 1.00 5.45 N ATOM 2 CA ASP A 1 -8.944 1.777 11.973 1.00 4.36 C ATOM 3 C ASP A 1 -7.533 2.146 12.400 1.00 3.30 C ATOM 4 O ASP A 1 -7.199 3.335 12.360 1.00 3.82 O ATOM 5 CB ASP A 1 -9.042 1.708 10.448 1.00 5.22 C ATOM 6 CG ASP A 1 -10.160 0.782 10.033 1.00 6.10 C ATOM 7 OD1 ASP A 1 -11.182 0.773 10.748 1.00 6.73 O ATOM 8 OD2 ASP A 1 -10.008 0.049 9.037 1.00 6.65 O ATOM 0 H1 ASP A 1 -10.851 2.531 12.195 1.00 5.45 H new ATOM 0 H2 ASP A 1 -9.877 2.675 13.579 1.00 5.45 H new ATOM 0 H3 ASP A 1 -9.624 3.704 12.252 1.00 5.45 H new ATOM 0 HA ASP A 1 -9.196 0.787 12.354 1.00 4.36 H new ATOM 0 HB2 ASP A 1 -9.218 2.705 10.043 1.00 5.22 H new ATOM 0 HB3 ASP A 1 -8.098 1.357 10.032 1.00 5.22 H new ATOM 15 N PRO A 2 -6.708 1.172 12.808 1.00 2.13 N ATOM 16 CA PRO A 2 -5.293 1.395 13.035 1.00 1.46 C ATOM 17 C PRO A 2 -4.613 1.572 11.677 1.00 1.39 C ATOM 18 O PRO A 2 -5.275 1.471 10.649 1.00 2.44 O ATOM 19 CB PRO A 2 -4.817 0.118 13.734 1.00 1.47 C ATOM 20 CG PRO A 2 -5.666 -0.955 13.051 1.00 1.88 C ATOM 21 CD PRO A 2 -7.010 -0.252 12.850 1.00 2.10 C ATOM 0 HA PRO A 2 -5.070 2.279 13.632 1.00 1.46 H new ATOM 0 HB2 PRO A 2 -3.750 -0.053 13.589 1.00 1.47 H new ATOM 0 HB3 PRO A 2 -4.991 0.153 14.809 1.00 1.47 H new ATOM 0 HG2 PRO A 2 -5.230 -1.272 12.103 1.00 1.88 H new ATOM 0 HG3 PRO A 2 -5.765 -1.846 13.670 1.00 1.88 H new ATOM 0 HD2 PRO A 2 -7.488 -0.578 11.926 1.00 2.10 H new ATOM 0 HD3 PRO A 2 -7.698 -0.482 13.664 1.00 2.10 H new ATOM 29 N MET A 3 -3.295 1.775 11.694 1.00 0.87 N ATOM 30 CA MET A 3 -2.416 1.685 10.537 1.00 0.60 C ATOM 31 C MET A 3 -2.777 2.692 9.451 1.00 0.61 C ATOM 32 O MET A 3 -3.737 2.537 8.700 1.00 1.17 O ATOM 33 CB MET A 3 -2.387 0.254 9.985 1.00 0.92 C ATOM 34 CG MET A 3 -1.337 0.125 8.874 1.00 0.79 C ATOM 35 SD MET A 3 -1.169 -1.464 8.022 1.00 1.36 S ATOM 36 CE MET A 3 -0.505 -2.516 9.315 1.00 1.43 C ATOM 0 H MET A 3 -2.795 2.016 12.550 1.00 0.87 H new ATOM 0 HA MET A 3 -1.412 1.942 10.876 1.00 0.60 H new ATOM 0 HB2 MET A 3 -2.162 -0.447 10.789 1.00 0.92 H new ATOM 0 HB3 MET A 3 -3.370 -0.012 9.596 1.00 0.92 H new ATOM 0 HG2 MET A 3 -1.556 0.883 8.122 1.00 0.79 H new ATOM 0 HG3 MET A 3 -0.367 0.374 9.304 1.00 0.79 H new ATOM 0 HE1 MET A 3 -0.354 -3.522 8.924 1.00 1.43 H new ATOM 0 HE2 MET A 3 0.448 -2.114 9.658 1.00 1.43 H new ATOM 0 HE3 MET A 3 -1.205 -2.552 10.150 1.00 1.43 H new ATOM 46 N THR A 4 -1.947 3.715 9.314 1.00 0.52 N ATOM 47 CA THR A 4 -2.116 4.651 8.237 1.00 0.53 C ATOM 48 C THR A 4 -1.937 3.968 6.882 1.00 0.42 C ATOM 49 O THR A 4 -1.284 2.932 6.763 1.00 0.37 O ATOM 50 CB THR A 4 -1.142 5.808 8.444 1.00 0.57 C ATOM 51 OG1 THR A 4 0.186 5.353 8.566 1.00 0.57 O ATOM 52 CG2 THR A 4 -1.491 6.557 9.729 1.00 0.69 C ATOM 0 H THR A 4 -1.160 3.909 9.933 1.00 0.52 H new ATOM 0 HA THR A 4 -3.131 5.047 8.239 1.00 0.53 H new ATOM 0 HB THR A 4 -1.226 6.458 7.573 1.00 0.57 H new ATOM 0 HG1 THR A 4 0.725 6.034 9.021 1.00 0.57 H new ATOM 0 HG21 THR A 4 -0.792 7.381 9.871 1.00 0.69 H new ATOM 0 HG22 THR A 4 -2.505 6.949 9.657 1.00 0.69 H new ATOM 0 HG23 THR A 4 -1.425 5.875 10.577 1.00 0.69 H new ATOM 60 N CYS A 5 -2.486 4.589 5.842 1.00 0.43 N ATOM 61 CA CYS A 5 -2.183 4.224 4.470 1.00 0.37 C ATOM 62 C CYS A 5 -0.667 4.238 4.268 1.00 0.36 C ATOM 63 O CYS A 5 -0.114 3.296 3.705 1.00 0.38 O ATOM 64 CB CYS A 5 -2.904 5.179 3.521 1.00 0.43 C ATOM 65 SG CYS A 5 -2.389 5.033 1.808 1.00 0.46 S ATOM 0 H CYS A 5 -3.151 5.357 5.931 1.00 0.43 H new ATOM 0 HA CYS A 5 -2.536 3.216 4.252 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -3.977 4.996 3.584 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -2.735 6.203 3.855 1.00 0.43 H new ATOM 70 N GLU A 6 0.000 5.265 4.812 1.00 0.37 N ATOM 71 CA GLU A 6 1.450 5.324 4.928 1.00 0.39 C ATOM 72 C GLU A 6 1.960 4.022 5.526 1.00 0.36 C ATOM 73 O GLU A 6 2.748 3.354 4.889 1.00 0.43 O ATOM 74 CB GLU A 6 1.887 6.531 5.779 1.00 0.40 C ATOM 75 CG GLU A 6 3.383 6.589 6.129 1.00 0.75 C ATOM 76 CD GLU A 6 4.241 6.865 4.915 1.00 1.96 C ATOM 77 OE1 GLU A 6 3.951 7.862 4.232 1.00 2.56 O ATOM 78 OE2 GLU A 6 5.225 6.131 4.701 1.00 3.37 O ATOM 0 H GLU A 6 -0.468 6.089 5.188 1.00 0.37 H new ATOM 0 HA GLU A 6 1.882 5.453 3.936 1.00 0.39 H new ATOM 0 HB2 GLU A 6 1.621 7.444 5.246 1.00 0.40 H new ATOM 0 HB3 GLU A 6 1.315 6.525 6.707 1.00 0.40 H new ATOM 0 HG2 GLU A 6 3.550 7.366 6.875 1.00 0.75 H new ATOM 0 HG3 GLU A 6 3.686 5.644 6.579 1.00 0.75 H new ATOM 85 N GLN A 7 1.552 3.650 6.740 1.00 0.30 N ATOM 86 CA GLN A 7 2.076 2.448 7.370 1.00 0.31 C ATOM 87 C GLN A 7 1.899 1.222 6.472 1.00 0.33 C ATOM 88 O GLN A 7 2.854 0.473 6.282 1.00 0.34 O ATOM 89 CB GLN A 7 1.427 2.168 8.730 1.00 0.32 C ATOM 90 CG GLN A 7 1.780 3.037 9.943 1.00 0.56 C ATOM 91 CD GLN A 7 3.150 3.703 9.891 1.00 1.10 C ATOM 92 OE1 GLN A 7 4.066 3.313 10.608 1.00 2.62 O ATOM 93 NE2 GLN A 7 3.307 4.720 9.058 1.00 0.70 N ATOM 0 H GLN A 7 0.868 4.161 7.298 1.00 0.30 H new ATOM 0 HA GLN A 7 3.138 2.634 7.527 1.00 0.31 H new ATOM 0 HB2 GLN A 7 0.347 2.228 8.592 1.00 0.32 H new ATOM 0 HB3 GLN A 7 1.658 1.136 8.993 1.00 0.32 H new ATOM 0 HG2 GLN A 7 1.021 3.812 10.047 1.00 0.56 H new ATOM 0 HG3 GLN A 7 1.729 2.419 10.839 1.00 0.56 H new ATOM 0 HE21 GLN A 7 2.529 5.025 8.473 1.00 0.70 H new ATOM 0 HE22 GLN A 7 4.206 5.199 9.002 1.00 0.70 H new ATOM 102 N ALA A 8 0.697 0.972 5.955 1.00 0.39 N ATOM 103 CA ALA A 8 0.451 -0.210 5.131 1.00 0.51 C ATOM 104 C ALA A 8 1.447 -0.255 3.965 1.00 0.48 C ATOM 105 O ALA A 8 2.143 -1.245 3.733 1.00 0.50 O ATOM 106 CB ALA A 8 -0.998 -0.200 4.631 1.00 0.63 C ATOM 0 H ALA A 8 -0.118 1.569 6.091 1.00 0.39 H new ATOM 0 HA ALA A 8 0.597 -1.109 5.729 1.00 0.51 H new ATOM 0 HB1 ALA A 8 -1.177 -1.083 4.017 1.00 0.63 H new ATOM 0 HB2 ALA A 8 -1.677 -0.207 5.484 1.00 0.63 H new ATOM 0 HB3 ALA A 8 -1.171 0.697 4.036 1.00 0.63 H new ATOM 112 N MET A 9 1.542 0.864 3.260 1.00 0.46 N ATOM 113 CA MET A 9 2.407 1.056 2.113 1.00 0.47 C ATOM 114 C MET A 9 3.876 0.921 2.478 1.00 0.35 C ATOM 115 O MET A 9 4.638 0.248 1.793 1.00 0.40 O ATOM 116 CB MET A 9 2.075 2.447 1.591 1.00 0.74 C ATOM 117 CG MET A 9 2.857 2.994 0.399 1.00 1.18 C ATOM 118 SD MET A 9 2.505 4.745 0.065 1.00 0.92 S ATOM 119 CE MET A 9 0.716 4.720 -0.173 1.00 0.78 C ATOM 0 H MET A 9 0.994 1.695 3.484 1.00 0.46 H new ATOM 0 HA MET A 9 2.240 0.292 1.353 1.00 0.47 H new ATOM 0 HB2 MET A 9 1.018 2.455 1.324 1.00 0.74 H new ATOM 0 HB3 MET A 9 2.200 3.147 2.417 1.00 0.74 H new ATOM 0 HG2 MET A 9 3.924 2.872 0.584 1.00 1.18 H new ATOM 0 HG3 MET A 9 2.618 2.405 -0.487 1.00 1.18 H new ATOM 0 HE1 MET A 9 0.370 5.719 -0.438 1.00 0.78 H new ATOM 0 HE2 MET A 9 0.465 4.025 -0.974 1.00 0.78 H new ATOM 0 HE3 MET A 9 0.231 4.401 0.749 1.00 0.78 H new ATOM 129 N ALA A 10 4.253 1.543 3.581 1.00 0.32 N ATOM 130 CA ALA A 10 5.587 1.571 4.126 1.00 0.36 C ATOM 131 C ALA A 10 5.990 0.160 4.533 1.00 0.40 C ATOM 132 O ALA A 10 7.152 -0.219 4.398 1.00 0.58 O ATOM 133 CB ALA A 10 5.592 2.545 5.305 1.00 0.36 C ATOM 0 H ALA A 10 3.592 2.072 4.150 1.00 0.32 H new ATOM 0 HA ALA A 10 6.317 1.914 3.393 1.00 0.36 H new ATOM 0 HB1 ALA A 10 6.591 2.587 5.738 1.00 0.36 H new ATOM 0 HB2 ALA A 10 5.305 3.538 4.958 1.00 0.36 H new ATOM 0 HB3 ALA A 10 4.883 2.206 6.060 1.00 0.36 H new ATOM 139 N SER A 11 5.018 -0.629 4.992 1.00 0.32 N ATOM 140 CA SER A 11 5.240 -2.037 5.270 1.00 0.39 C ATOM 141 C SER A 11 5.346 -2.826 3.970 1.00 0.38 C ATOM 142 O SER A 11 5.851 -3.947 3.992 1.00 0.51 O ATOM 143 CB SER A 11 4.115 -2.621 6.129 1.00 0.55 C ATOM 144 OG SER A 11 3.880 -1.835 7.281 1.00 1.38 O ATOM 0 H SER A 11 4.067 -0.309 5.178 1.00 0.32 H new ATOM 0 HA SER A 11 6.176 -2.118 5.823 1.00 0.39 H new ATOM 0 HB2 SER A 11 3.201 -2.685 5.539 1.00 0.55 H new ATOM 0 HB3 SER A 11 4.374 -3.637 6.427 1.00 0.55 H new ATOM 0 HG SER A 11 3.596 -0.936 7.012 1.00 1.38 H new ATOM 150 N CYS A 12 4.828 -2.297 2.856 1.00 0.40 N ATOM 151 CA CYS A 12 4.690 -3.048 1.624 1.00 0.55 C ATOM 152 C CYS A 12 3.702 -4.190 1.833 1.00 0.50 C ATOM 153 O CYS A 12 3.809 -5.248 1.219 1.00 0.67 O ATOM 154 CB CYS A 12 6.025 -3.426 0.973 1.00 0.83 C ATOM 155 SG CYS A 12 6.836 -2.005 0.219 1.00 1.94 S ATOM 0 H CYS A 12 4.495 -1.335 2.793 1.00 0.40 H new ATOM 0 HA CYS A 12 4.258 -2.400 0.861 1.00 0.55 H new ATOM 0 HB2 CYS A 12 6.683 -3.863 1.724 1.00 0.83 H new ATOM 0 HB3 CYS A 12 5.855 -4.190 0.215 1.00 0.83 H new ATOM 160 N GLU A 13 2.698 -3.945 2.678 1.00 0.43 N ATOM 161 CA GLU A 13 1.584 -4.838 2.922 1.00 0.57 C ATOM 162 C GLU A 13 0.507 -4.568 1.875 1.00 0.44 C ATOM 163 O GLU A 13 -0.431 -3.816 2.139 1.00 0.55 O ATOM 164 CB GLU A 13 1.035 -4.573 4.329 1.00 0.94 C ATOM 165 CG GLU A 13 1.994 -5.053 5.422 1.00 1.14 C ATOM 166 CD GLU A 13 1.711 -6.491 5.768 1.00 1.48 C ATOM 167 OE1 GLU A 13 0.696 -6.736 6.446 1.00 2.81 O ATOM 168 OE2 GLU A 13 2.506 -7.359 5.357 1.00 2.16 O ATOM 0 H GLU A 13 2.645 -3.086 3.226 1.00 0.43 H new ATOM 0 HA GLU A 13 1.901 -5.879 2.854 1.00 0.57 H new ATOM 0 HB2 GLU A 13 0.852 -3.505 4.451 1.00 0.94 H new ATOM 0 HB3 GLU A 13 0.075 -5.076 4.444 1.00 0.94 H new ATOM 0 HG2 GLU A 13 3.025 -4.949 5.083 1.00 1.14 H new ATOM 0 HG3 GLU A 13 1.886 -4.430 6.310 1.00 1.14 H new ATOM 175 N HIS A 14 0.595 -5.198 0.702 1.00 0.35 N ATOM 176 CA HIS A 14 -0.506 -5.116 -0.248 1.00 0.36 C ATOM 177 C HIS A 14 -1.754 -5.720 0.399 1.00 0.36 C ATOM 178 O HIS A 14 -2.895 -5.372 0.091 1.00 0.52 O ATOM 179 CB HIS A 14 -0.158 -5.776 -1.589 1.00 0.37 C ATOM 180 CG HIS A 14 -0.785 -7.126 -1.824 1.00 0.38 C ATOM 181 ND1 HIS A 14 -2.135 -7.366 -1.944 1.00 0.47 N ATOM 182 CD2 HIS A 14 -0.153 -8.335 -1.747 1.00 0.43 C ATOM 183 CE1 HIS A 14 -2.315 -8.689 -1.864 1.00 0.60 C ATOM 184 NE2 HIS A 14 -1.140 -9.331 -1.752 1.00 0.59 N ATOM 0 H HIS A 14 1.394 -5.754 0.397 1.00 0.35 H new ATOM 0 HA HIS A 14 -0.704 -4.071 -0.487 1.00 0.36 H new ATOM 0 HB2 HIS A 14 -0.462 -5.107 -2.394 1.00 0.37 H new ATOM 0 HB3 HIS A 14 0.925 -5.880 -1.654 1.00 0.37 H new ATOM 0 HD2 HIS A 14 0.914 -8.495 -1.692 1.00 0.43 H new ATOM 0 HE1 HIS A 14 -3.278 -9.177 -1.886 1.00 0.60 H new ATOM 0 HE2 HIS A 14 -0.995 -10.338 -1.684 1.00 0.59 H new ATOM 192 N THR A 15 -1.548 -6.701 1.267 1.00 0.30 N ATOM 193 CA THR A 15 -2.618 -7.421 1.901 1.00 0.43 C ATOM 194 C THR A 15 -3.478 -6.458 2.726 1.00 0.43 C ATOM 195 O THR A 15 -4.704 -6.482 2.620 1.00 0.55 O ATOM 196 CB THR A 15 -1.986 -8.557 2.701 1.00 0.58 C ATOM 197 OG1 THR A 15 -1.010 -8.011 3.570 1.00 0.68 O ATOM 198 CG2 THR A 15 -1.289 -9.532 1.751 1.00 0.67 C ATOM 0 H THR A 15 -0.619 -7.015 1.547 1.00 0.30 H new ATOM 0 HA THR A 15 -3.308 -7.866 1.184 1.00 0.43 H new ATOM 0 HB THR A 15 -2.760 -9.078 3.264 1.00 0.58 H new ATOM 0 HG1 THR A 15 -0.597 -8.731 4.092 1.00 0.68 H new ATOM 0 HG21 THR A 15 -0.839 -10.341 2.326 1.00 0.67 H new ATOM 0 HG22 THR A 15 -2.018 -9.944 1.053 1.00 0.67 H new ATOM 0 HG23 THR A 15 -0.512 -9.006 1.196 1.00 0.67 H new ATOM 206 N MET A 16 -2.845 -5.549 3.471 1.00 0.41 N ATOM 207 CA MET A 16 -3.515 -4.502 4.223 1.00 0.40 C ATOM 208 C MET A 16 -3.628 -3.211 3.420 1.00 0.34 C ATOM 209 O MET A 16 -3.883 -2.147 3.985 1.00 0.31 O ATOM 210 CB MET A 16 -2.762 -4.267 5.534 1.00 0.58 C ATOM 211 CG MET A 16 -3.612 -4.759 6.703 1.00 0.92 C ATOM 212 SD MET A 16 -3.904 -6.537 6.831 1.00 1.34 S ATOM 213 CE MET A 16 -2.214 -7.129 6.855 1.00 2.19 C ATOM 0 H MET A 16 -1.830 -5.526 3.566 1.00 0.41 H new ATOM 0 HA MET A 16 -4.533 -4.826 4.440 1.00 0.40 H new ATOM 0 HB2 MET A 16 -1.808 -4.793 5.517 1.00 0.58 H new ATOM 0 HB3 MET A 16 -2.539 -3.207 5.653 1.00 0.58 H new ATOM 0 HG2 MET A 16 -3.137 -4.429 7.627 1.00 0.92 H new ATOM 0 HG3 MET A 16 -4.581 -4.262 6.647 1.00 0.92 H new ATOM 0 HE1 MET A 16 -2.192 -8.153 7.228 1.00 2.19 H new ATOM 0 HE2 MET A 16 -1.805 -7.102 5.845 1.00 2.19 H new ATOM 0 HE3 MET A 16 -1.615 -6.493 7.507 1.00 2.19 H new ATOM 223 N CYS A 17 -3.492 -3.278 2.096 1.00 0.41 N ATOM 224 CA CYS A 17 -3.532 -2.068 1.294 1.00 0.40 C ATOM 225 C CYS A 17 -4.827 -1.299 1.502 1.00 0.33 C ATOM 226 O CYS A 17 -4.856 -0.083 1.372 1.00 0.55 O ATOM 227 CB CYS A 17 -3.368 -2.379 -0.187 1.00 0.48 C ATOM 228 SG CYS A 17 -3.059 -0.907 -1.163 1.00 1.26 S ATOM 0 H CYS A 17 -3.356 -4.141 1.570 1.00 0.41 H new ATOM 0 HA CYS A 17 -2.698 -1.449 1.624 1.00 0.40 H new ATOM 0 HB2 CYS A 17 -2.543 -3.079 -0.319 1.00 0.48 H new ATOM 0 HB3 CYS A 17 -4.268 -2.873 -0.554 1.00 0.48 H new ATOM 233 N GLY A 18 -5.894 -1.994 1.901 1.00 0.41 N ATOM 234 CA GLY A 18 -7.202 -1.391 2.052 1.00 0.66 C ATOM 235 C GLY A 18 -7.332 -0.517 3.300 1.00 0.36 C ATOM 236 O GLY A 18 -8.458 -0.263 3.731 1.00 0.70 O ATOM 0 H GLY A 18 -5.867 -2.988 2.126 1.00 0.41 H new ATOM 0 HA2 GLY A 18 -7.418 -0.787 1.171 1.00 0.66 H new ATOM 0 HA3 GLY A 18 -7.954 -2.179 2.090 1.00 0.66 H new ATOM 240 N TYR A 19 -6.230 -0.097 3.929 1.00 0.33 N ATOM 241 CA TYR A 19 -6.236 1.061 4.808 1.00 0.34 C ATOM 242 C TYR A 19 -6.197 2.317 3.928 1.00 0.31 C ATOM 243 O TYR A 19 -6.855 3.311 4.242 1.00 0.53 O ATOM 244 CB TYR A 19 -5.053 1.005 5.786 1.00 0.39 C ATOM 245 CG TYR A 19 -5.257 0.067 6.965 1.00 0.54 C ATOM 246 CD1 TYR A 19 -6.363 0.242 7.820 1.00 0.81 C ATOM 247 CD2 TYR A 19 -4.416 -1.044 7.149 1.00 0.74 C ATOM 248 CE1 TYR A 19 -6.645 -0.713 8.812 1.00 1.05 C ATOM 249 CE2 TYR A 19 -4.634 -1.924 8.225 1.00 0.91 C ATOM 250 CZ TYR A 19 -5.764 -1.774 9.038 1.00 1.00 C ATOM 251 OH TYR A 19 -6.051 -2.682 10.014 1.00 1.30 O ATOM 0 H TYR A 19 -5.320 -0.550 3.840 1.00 0.33 H new ATOM 0 HA TYR A 19 -7.138 1.077 5.419 1.00 0.34 H new ATOM 0 HB2 TYR A 19 -4.161 0.695 5.241 1.00 0.39 H new ATOM 0 HB3 TYR A 19 -4.863 2.009 6.165 1.00 0.39 H new ATOM 0 HD1 TYR A 19 -6.995 1.111 7.713 1.00 0.81 H new ATOM 0 HD2 TYR A 19 -3.601 -1.223 6.463 1.00 0.74 H new ATOM 0 HE1 TYR A 19 -7.546 -0.627 9.402 1.00 1.05 H new ATOM 0 HE2 TYR A 19 -3.928 -2.717 8.424 1.00 0.91 H new ATOM 0 HH TYR A 19 -5.344 -3.360 10.048 1.00 1.30 H new ATOM 261 N CYS A 20 -5.478 2.252 2.807 1.00 0.22 N ATOM 262 CA CYS A 20 -5.572 3.203 1.708 1.00 0.21 C ATOM 263 C CYS A 20 -6.876 2.915 0.971 1.00 0.28 C ATOM 264 O CYS A 20 -7.313 1.767 0.922 1.00 0.65 O ATOM 265 CB CYS A 20 -4.415 2.994 0.725 1.00 0.20 C ATOM 266 SG CYS A 20 -2.732 3.037 1.363 1.00 0.32 S ATOM 0 H CYS A 20 -4.795 1.513 2.637 1.00 0.22 H new ATOM 0 HA CYS A 20 -5.535 4.222 2.093 1.00 0.21 H new ATOM 0 HB2 CYS A 20 -4.562 2.029 0.240 1.00 0.20 H new ATOM 0 HB3 CYS A 20 -4.496 3.756 -0.050 1.00 0.20 H new ATOM 271 N GLN A 21 -7.517 3.934 0.400 1.00 0.35 N ATOM 272 CA GLN A 21 -8.751 3.793 -0.362 1.00 0.33 C ATOM 273 C GLN A 21 -8.623 4.514 -1.706 1.00 0.37 C ATOM 274 O GLN A 21 -7.618 5.161 -1.976 1.00 0.46 O ATOM 275 CB GLN A 21 -9.938 4.371 0.435 1.00 0.49 C ATOM 276 CG GLN A 21 -9.901 4.163 1.956 1.00 1.63 C ATOM 277 CD GLN A 21 -10.004 2.702 2.368 1.00 3.31 C ATOM 278 OE1 GLN A 21 -10.685 1.898 1.734 1.00 4.39 O ATOM 279 NE2 GLN A 21 -9.340 2.339 3.451 1.00 4.42 N ATOM 0 H GLN A 21 -7.185 4.897 0.457 1.00 0.35 H new ATOM 0 HA GLN A 21 -8.932 2.734 -0.544 1.00 0.33 H new ATOM 0 HB2 GLN A 21 -9.994 5.441 0.237 1.00 0.49 H new ATOM 0 HB3 GLN A 21 -10.857 3.927 0.051 1.00 0.49 H new ATOM 0 HG2 GLN A 21 -8.974 4.580 2.350 1.00 1.63 H new ATOM 0 HG3 GLN A 21 -10.720 4.720 2.412 1.00 1.63 H new ATOM 0 HE21 GLN A 21 -8.782 3.024 3.960 1.00 4.42 H new ATOM 0 HE22 GLN A 21 -9.386 1.374 3.778 1.00 4.42 H new ATOM 288 N GLY A 22 -9.657 4.454 -2.541 1.00 0.61 N ATOM 289 CA GLY A 22 -9.750 5.187 -3.798 1.00 0.77 C ATOM 290 C GLY A 22 -8.481 5.016 -4.641 1.00 0.57 C ATOM 291 O GLY A 22 -7.965 3.898 -4.714 1.00 0.69 O ATOM 0 H GLY A 22 -10.477 3.877 -2.355 1.00 0.61 H new ATOM 0 HA2 GLY A 22 -10.614 4.836 -4.363 1.00 0.77 H new ATOM 0 HA3 GLY A 22 -9.912 6.245 -3.593 1.00 0.77 H new ATOM 295 N PRO A 23 -7.943 6.072 -5.272 1.00 0.39 N ATOM 296 CA PRO A 23 -6.685 5.962 -5.995 1.00 0.43 C ATOM 297 C PRO A 23 -5.535 5.568 -5.066 1.00 0.35 C ATOM 298 O PRO A 23 -4.624 4.853 -5.485 1.00 0.44 O ATOM 299 CB PRO A 23 -6.466 7.313 -6.684 1.00 0.65 C ATOM 300 CG PRO A 23 -7.279 8.276 -5.824 1.00 0.70 C ATOM 301 CD PRO A 23 -8.471 7.426 -5.382 1.00 0.57 C ATOM 0 HA PRO A 23 -6.719 5.166 -6.739 1.00 0.43 H new ATOM 0 HB2 PRO A 23 -5.411 7.587 -6.708 1.00 0.65 H new ATOM 0 HB3 PRO A 23 -6.816 7.301 -7.716 1.00 0.65 H new ATOM 0 HG2 PRO A 23 -6.704 8.638 -4.972 1.00 0.70 H new ATOM 0 HG3 PRO A 23 -7.596 9.152 -6.390 1.00 0.70 H new ATOM 0 HD2 PRO A 23 -8.872 7.773 -4.430 1.00 0.57 H new ATOM 0 HD3 PRO A 23 -9.283 7.476 -6.107 1.00 0.57 H new ATOM 309 N LEU A 24 -5.572 6.000 -3.802 1.00 0.28 N ATOM 310 CA LEU A 24 -4.539 5.643 -2.847 1.00 0.25 C ATOM 311 C LEU A 24 -4.402 4.128 -2.704 1.00 0.20 C ATOM 312 O LEU A 24 -3.292 3.663 -2.480 1.00 0.23 O ATOM 313 CB LEU A 24 -4.722 6.310 -1.473 1.00 0.22 C ATOM 314 CG LEU A 24 -4.155 7.728 -1.404 1.00 0.30 C ATOM 315 CD1 LEU A 24 -4.455 8.310 -0.021 1.00 0.41 C ATOM 316 CD2 LEU A 24 -2.641 7.707 -1.615 1.00 0.29 C ATOM 0 H LEU A 24 -6.308 6.596 -3.424 1.00 0.28 H new ATOM 0 HA LEU A 24 -3.609 6.034 -3.260 1.00 0.25 H new ATOM 0 HB2 LEU A 24 -5.784 6.340 -1.231 1.00 0.22 H new ATOM 0 HB3 LEU A 24 -4.239 5.696 -0.713 1.00 0.22 H new ATOM 0 HG LEU A 24 -4.613 8.335 -2.184 1.00 0.30 H new ATOM 0 HD11 LEU A 24 -4.056 9.322 0.042 1.00 0.41 H new ATOM 0 HD12 LEU A 24 -5.533 8.335 0.137 1.00 0.41 H new ATOM 0 HD13 LEU A 24 -3.990 7.688 0.744 1.00 0.41 H new ATOM 0 HD21 LEU A 24 -2.252 8.724 -1.563 1.00 0.29 H new ATOM 0 HD22 LEU A 24 -2.174 7.100 -0.839 1.00 0.29 H new ATOM 0 HD23 LEU A 24 -2.416 7.282 -2.593 1.00 0.29 H new ATOM 328 N TYR A 25 -5.492 3.363 -2.830 1.00 0.19 N ATOM 329 CA TYR A 25 -5.451 1.904 -2.749 1.00 0.18 C ATOM 330 C TYR A 25 -4.449 1.450 -3.812 1.00 0.19 C ATOM 331 O TYR A 25 -3.392 0.911 -3.501 1.00 0.33 O ATOM 332 CB TYR A 25 -6.865 1.337 -2.954 1.00 0.22 C ATOM 333 CG TYR A 25 -7.010 -0.159 -2.732 1.00 0.38 C ATOM 334 CD1 TYR A 25 -6.300 -1.105 -3.496 1.00 1.22 C ATOM 335 CD2 TYR A 25 -7.811 -0.600 -1.661 1.00 2.07 C ATOM 336 CE1 TYR A 25 -6.338 -2.465 -3.145 1.00 0.99 C ATOM 337 CE2 TYR A 25 -7.889 -1.965 -1.346 1.00 2.44 C ATOM 338 CZ TYR A 25 -7.127 -2.894 -2.067 1.00 1.19 C ATOM 339 OH TYR A 25 -7.158 -4.212 -1.722 1.00 1.62 O ATOM 0 H TYR A 25 -6.426 3.741 -2.991 1.00 0.19 H new ATOM 0 HA TYR A 25 -5.128 1.537 -1.775 1.00 0.18 H new ATOM 0 HB2 TYR A 25 -7.546 1.854 -2.278 1.00 0.22 H new ATOM 0 HB3 TYR A 25 -7.186 1.569 -3.969 1.00 0.22 H new ATOM 0 HD1 TYR A 25 -5.726 -0.785 -4.353 1.00 1.22 H new ATOM 0 HD2 TYR A 25 -8.369 0.118 -1.078 1.00 2.07 H new ATOM 0 HE1 TYR A 25 -5.758 -3.182 -3.707 1.00 0.99 H new ATOM 0 HE2 TYR A 25 -8.536 -2.299 -0.548 1.00 2.44 H new ATOM 0 HH TYR A 25 -7.753 -4.335 -0.953 1.00 1.62 H new ATOM 349 N MET A 26 -4.732 1.724 -5.084 1.00 0.26 N ATOM 350 CA MET A 26 -3.869 1.283 -6.152 1.00 0.35 C ATOM 351 C MET A 26 -2.478 1.923 -6.071 1.00 0.18 C ATOM 352 O MET A 26 -1.506 1.324 -6.533 1.00 0.21 O ATOM 353 CB MET A 26 -4.562 1.515 -7.493 1.00 0.63 C ATOM 354 CG MET A 26 -5.557 0.395 -7.823 1.00 1.02 C ATOM 355 SD MET A 26 -5.981 0.285 -9.579 1.00 1.75 S ATOM 356 CE MET A 26 -6.918 -1.252 -9.602 1.00 2.31 C ATOM 0 H MET A 26 -5.552 2.248 -5.389 1.00 0.26 H new ATOM 0 HA MET A 26 -3.692 0.213 -6.048 1.00 0.35 H new ATOM 0 HB2 MET A 26 -5.085 2.471 -7.471 1.00 0.63 H new ATOM 0 HB3 MET A 26 -3.813 1.580 -8.282 1.00 0.63 H new ATOM 0 HG2 MET A 26 -5.137 -0.558 -7.500 1.00 1.02 H new ATOM 0 HG3 MET A 26 -6.470 0.552 -7.248 1.00 1.02 H new ATOM 0 HE1 MET A 26 -7.251 -1.460 -10.619 1.00 2.31 H new ATOM 0 HE2 MET A 26 -6.286 -2.069 -9.253 1.00 2.31 H new ATOM 0 HE3 MET A 26 -7.785 -1.159 -8.948 1.00 2.31 H new ATOM 366 N THR A 27 -2.343 3.116 -5.487 1.00 0.18 N ATOM 367 CA THR A 27 -1.020 3.698 -5.313 1.00 0.20 C ATOM 368 C THR A 27 -0.231 2.794 -4.377 1.00 0.18 C ATOM 369 O THR A 27 0.846 2.313 -4.725 1.00 0.21 O ATOM 370 CB THR A 27 -1.104 5.130 -4.774 1.00 0.31 C ATOM 371 OG1 THR A 27 -1.336 6.062 -5.817 1.00 0.52 O ATOM 372 CG2 THR A 27 0.182 5.566 -4.073 1.00 0.36 C ATOM 0 H THR A 27 -3.115 3.682 -5.136 1.00 0.18 H new ATOM 0 HA THR A 27 -0.514 3.765 -6.276 1.00 0.20 H new ATOM 0 HB THR A 27 -1.931 5.121 -4.064 1.00 0.31 H new ATOM 0 HG1 THR A 27 -1.386 6.966 -5.442 1.00 0.52 H new ATOM 0 HG21 THR A 27 0.070 6.588 -3.710 1.00 0.36 H new ATOM 0 HG22 THR A 27 0.381 4.902 -3.232 1.00 0.36 H new ATOM 0 HG23 THR A 27 1.013 5.520 -4.776 1.00 0.36 H new ATOM 380 N CYS A 28 -0.788 2.548 -3.193 1.00 0.18 N ATOM 381 CA CYS A 28 -0.218 1.610 -2.251 1.00 0.20 C ATOM 382 C CYS A 28 0.077 0.283 -2.926 1.00 0.18 C ATOM 383 O CYS A 28 1.132 -0.286 -2.669 1.00 0.21 O ATOM 384 CB CYS A 28 -1.111 1.466 -1.018 1.00 0.28 C ATOM 385 SG CYS A 28 -1.268 -0.198 -0.352 1.00 1.40 S ATOM 0 H CYS A 28 -1.645 2.996 -2.868 1.00 0.18 H new ATOM 0 HA CYS A 28 0.737 2.000 -1.898 1.00 0.20 H new ATOM 0 HB2 CYS A 28 -0.722 2.115 -0.234 1.00 0.28 H new ATOM 0 HB3 CYS A 28 -2.107 1.831 -1.270 1.00 0.28 H new ATOM 390 N ILE A 29 -0.780 -0.186 -3.835 1.00 0.20 N ATOM 391 CA ILE A 29 -0.520 -1.441 -4.500 1.00 0.23 C ATOM 392 C ILE A 29 0.800 -1.342 -5.245 1.00 0.23 C ATOM 393 O ILE A 29 1.755 -2.033 -4.913 1.00 0.28 O ATOM 394 CB ILE A 29 -1.683 -1.918 -5.380 1.00 0.30 C ATOM 395 CG1 ILE A 29 -2.904 -2.359 -4.553 1.00 0.33 C ATOM 396 CG2 ILE A 29 -1.219 -3.072 -6.270 1.00 0.31 C ATOM 397 CD1 ILE A 29 -2.629 -3.517 -3.582 1.00 0.25 C ATOM 0 H ILE A 29 -1.642 0.282 -4.116 1.00 0.20 H new ATOM 0 HA ILE A 29 -0.434 -2.222 -3.744 1.00 0.23 H new ATOM 0 HB ILE A 29 -1.994 -1.072 -5.993 1.00 0.30 H new ATOM 0 HG12 ILE A 29 -3.271 -1.504 -3.985 1.00 0.33 H new ATOM 0 HG13 ILE A 29 -3.702 -2.654 -5.235 1.00 0.33 H new ATOM 0 HG21 ILE A 29 -2.048 -3.407 -6.893 1.00 0.31 H new ATOM 0 HG22 ILE A 29 -0.401 -2.735 -6.906 1.00 0.31 H new ATOM 0 HG23 ILE A 29 -0.877 -3.898 -5.646 1.00 0.31 H new ATOM 0 HD11 ILE A 29 -3.543 -3.763 -3.041 1.00 0.25 H new ATOM 0 HD12 ILE A 29 -2.293 -4.390 -4.142 1.00 0.25 H new ATOM 0 HD13 ILE A 29 -1.856 -3.221 -2.873 1.00 0.25 H new ATOM 409 N GLY A 30 0.874 -0.418 -6.196 1.00 0.28 N ATOM 410 CA GLY A 30 2.051 -0.243 -7.029 1.00 0.36 C ATOM 411 C GLY A 30 3.333 0.093 -6.261 1.00 0.45 C ATOM 412 O GLY A 30 4.383 0.206 -6.889 1.00 1.14 O ATOM 0 H GLY A 30 0.116 0.231 -6.409 1.00 0.28 H new ATOM 0 HA2 GLY A 30 2.215 -1.157 -7.600 1.00 0.36 H new ATOM 0 HA3 GLY A 30 1.855 0.552 -7.749 1.00 0.36 H new ATOM 416 N ILE A 31 3.270 0.359 -4.952 1.00 0.25 N ATOM 417 CA ILE A 31 4.423 0.282 -4.063 1.00 0.31 C ATOM 418 C ILE A 31 4.590 -1.140 -3.533 1.00 0.30 C ATOM 419 O ILE A 31 5.611 -1.791 -3.726 1.00 0.39 O ATOM 420 CB ILE A 31 4.253 1.336 -2.953 1.00 0.37 C ATOM 421 CG1 ILE A 31 4.750 2.665 -3.532 1.00 0.45 C ATOM 422 CG2 ILE A 31 5.119 1.025 -1.720 1.00 0.42 C ATOM 423 CD1 ILE A 31 4.118 3.877 -2.857 1.00 0.44 C ATOM 0 H ILE A 31 2.409 0.635 -4.481 1.00 0.25 H new ATOM 0 HA ILE A 31 5.346 0.508 -4.597 1.00 0.31 H new ATOM 0 HB ILE A 31 3.209 1.356 -2.642 1.00 0.37 H new ATOM 0 HG12 ILE A 31 5.833 2.720 -3.426 1.00 0.45 H new ATOM 0 HG13 ILE A 31 4.532 2.695 -4.600 1.00 0.45 H new ATOM 0 HG21 ILE A 31 4.966 1.795 -0.964 1.00 0.42 H new ATOM 0 HG22 ILE A 31 4.836 0.055 -1.312 1.00 0.42 H new ATOM 0 HG23 ILE A 31 6.170 1.004 -2.009 1.00 0.42 H new ATOM 0 HD11 ILE A 31 4.508 4.789 -3.308 1.00 0.44 H new ATOM 0 HD12 ILE A 31 3.036 3.842 -2.986 1.00 0.44 H new ATOM 0 HD13 ILE A 31 4.357 3.867 -1.794 1.00 0.44 H new ATOM 435 N THR A 32 3.604 -1.596 -2.772 1.00 0.23 N ATOM 436 CA THR A 32 3.692 -2.796 -1.967 1.00 0.25 C ATOM 437 C THR A 32 4.015 -4.028 -2.802 1.00 0.29 C ATOM 438 O THR A 32 4.846 -4.851 -2.413 1.00 0.41 O ATOM 439 CB THR A 32 2.389 -2.964 -1.180 1.00 0.25 C ATOM 440 OG1 THR A 32 1.281 -2.993 -2.050 1.00 0.27 O ATOM 441 CG2 THR A 32 2.185 -1.804 -0.200 1.00 0.34 C ATOM 0 H THR A 32 2.701 -1.127 -2.699 1.00 0.23 H new ATOM 0 HA THR A 32 4.521 -2.690 -1.267 1.00 0.25 H new ATOM 0 HB THR A 32 2.465 -3.904 -0.634 1.00 0.25 H new ATOM 0 HG1 THR A 32 1.041 -2.078 -2.304 1.00 0.27 H new ATOM 0 HG21 THR A 32 1.253 -1.948 0.346 1.00 0.34 H new ATOM 0 HG22 THR A 32 3.016 -1.772 0.504 1.00 0.34 H new ATOM 0 HG23 THR A 32 2.141 -0.865 -0.752 1.00 0.34 H new ATOM 449 N THR A 33 3.344 -4.161 -3.939 1.00 0.27 N ATOM 450 CA THR A 33 3.512 -5.272 -4.842 1.00 0.31 C ATOM 451 C THR A 33 4.691 -5.001 -5.790 1.00 0.35 C ATOM 452 O THR A 33 4.918 -5.799 -6.703 1.00 0.43 O ATOM 453 CB THR A 33 2.157 -5.526 -5.542 1.00 0.28 C ATOM 454 OG1 THR A 33 1.781 -4.460 -6.382 1.00 0.31 O ATOM 455 CG2 THR A 33 1.042 -5.732 -4.525 1.00 0.33 C ATOM 0 H THR A 33 2.655 -3.480 -4.258 1.00 0.27 H new ATOM 0 HA THR A 33 3.777 -6.192 -4.321 1.00 0.31 H new ATOM 0 HB THR A 33 2.297 -6.425 -6.142 1.00 0.28 H new ATOM 0 HG1 THR A 33 1.680 -3.644 -5.849 1.00 0.31 H new ATOM 0 HG21 THR A 33 0.101 -5.908 -5.047 1.00 0.33 H new ATOM 0 HG22 THR A 33 1.276 -6.592 -3.898 1.00 0.33 H new ATOM 0 HG23 THR A 33 0.950 -4.843 -3.901 1.00 0.33 H new ATOM 463 N ASP A 34 5.442 -3.897 -5.628 1.00 0.35 N ATOM 464 CA ASP A 34 6.586 -3.629 -6.500 1.00 0.39 C ATOM 465 C ASP A 34 7.827 -4.410 -6.032 1.00 0.32 C ATOM 466 O ASP A 34 7.906 -4.782 -4.859 1.00 0.47 O ATOM 467 CB ASP A 34 6.761 -2.117 -6.736 1.00 0.69 C ATOM 468 CG ASP A 34 7.796 -1.387 -5.909 1.00 1.53 C ATOM 469 OD1 ASP A 34 8.846 -1.974 -5.618 1.00 2.52 O ATOM 470 OD2 ASP A 34 7.633 -0.162 -5.717 1.00 2.79 O ATOM 0 H ASP A 34 5.277 -3.190 -4.912 1.00 0.35 H new ATOM 0 HA ASP A 34 6.401 -4.019 -7.501 1.00 0.39 H new ATOM 0 HB2 ASP A 34 7.008 -1.969 -7.787 1.00 0.69 H new ATOM 0 HB3 ASP A 34 5.797 -1.638 -6.564 1.00 0.69 H new ATOM 475 N PRO A 35 8.754 -4.762 -6.940 1.00 0.57 N ATOM 476 CA PRO A 35 9.936 -5.542 -6.613 1.00 0.71 C ATOM 477 C PRO A 35 11.039 -4.668 -6.003 1.00 0.77 C ATOM 478 O PRO A 35 11.918 -5.179 -5.310 1.00 1.06 O ATOM 479 CB PRO A 35 10.391 -6.141 -7.946 1.00 0.86 C ATOM 480 CG PRO A 35 9.992 -5.072 -8.963 1.00 0.94 C ATOM 481 CD PRO A 35 8.705 -4.495 -8.369 1.00 0.85 C ATOM 0 HA PRO A 35 9.719 -6.306 -5.867 1.00 0.71 H new ATOM 0 HB2 PRO A 35 11.465 -6.328 -7.958 1.00 0.86 H new ATOM 0 HB3 PRO A 35 9.900 -7.093 -8.148 1.00 0.86 H new ATOM 0 HG2 PRO A 35 10.764 -4.310 -9.071 1.00 0.94 H new ATOM 0 HG3 PRO A 35 9.824 -5.498 -9.952 1.00 0.94 H new ATOM 0 HD2 PRO A 35 8.635 -3.424 -8.561 1.00 0.85 H new ATOM 0 HD3 PRO A 35 7.828 -4.958 -8.820 1.00 0.85 H new ATOM 489 N GLU A 36 11.014 -3.358 -6.245 1.00 0.69 N ATOM 490 CA GLU A 36 11.993 -2.414 -5.784 1.00 0.88 C ATOM 491 C GLU A 36 11.852 -2.140 -4.293 1.00 0.86 C ATOM 492 O GLU A 36 12.800 -1.677 -3.660 1.00 1.14 O ATOM 493 CB GLU A 36 11.792 -1.137 -6.610 1.00 1.09 C ATOM 494 CG GLU A 36 11.992 -1.327 -8.122 1.00 2.41 C ATOM 495 CD GLU A 36 11.641 -0.066 -8.880 1.00 2.75 C ATOM 496 OE1 GLU A 36 12.405 0.917 -8.792 1.00 2.71 O ATOM 497 OE2 GLU A 36 10.566 -0.046 -9.521 1.00 3.94 O ATOM 0 H GLU A 36 10.273 -2.921 -6.793 1.00 0.69 H new ATOM 0 HA GLU A 36 13.000 -2.809 -5.917 1.00 0.88 H new ATOM 0 HB2 GLU A 36 10.786 -0.758 -6.433 1.00 1.09 H new ATOM 0 HB3 GLU A 36 12.487 -0.375 -6.256 1.00 1.09 H new ATOM 0 HG2 GLU A 36 13.028 -1.600 -8.324 1.00 2.41 H new ATOM 0 HG3 GLU A 36 11.371 -2.151 -8.473 1.00 2.41 H new ATOM 504 N CYS A 37 10.681 -2.430 -3.750 1.00 0.78 N ATOM 505 CA CYS A 37 10.271 -2.163 -2.378 1.00 0.89 C ATOM 506 C CYS A 37 11.350 -2.608 -1.393 1.00 1.10 C ATOM 507 O CYS A 37 11.429 -3.785 -1.028 1.00 1.30 O ATOM 508 CB CYS A 37 8.924 -2.806 -2.010 1.00 0.88 C ATOM 509 SG CYS A 37 8.737 -2.709 -0.210 1.00 1.65 S ATOM 0 H CYS A 37 9.944 -2.887 -4.288 1.00 0.78 H new ATOM 0 HA CYS A 37 10.136 -1.084 -2.308 1.00 0.89 H new ATOM 0 HB2 CYS A 37 8.105 -2.287 -2.508 1.00 0.88 H new ATOM 0 HB3 CYS A 37 8.893 -3.844 -2.342 1.00 0.88 H new ATOM 514 N GLY A 38 12.173 -1.658 -0.950 1.00 1.31 N ATOM 515 CA GLY A 38 13.286 -1.913 -0.056 1.00 1.61 C ATOM 516 C GLY A 38 14.140 -3.071 -0.569 1.00 1.47 C ATOM 517 O GLY A 38 14.516 -3.974 0.178 1.00 1.79 O ATOM 0 H GLY A 38 12.078 -0.676 -1.210 1.00 1.31 H new ATOM 0 HA2 GLY A 38 13.898 -1.016 0.034 1.00 1.61 H new ATOM 0 HA3 GLY A 38 12.912 -2.145 0.941 1.00 1.61 H new ATOM 521 N LEU A 39 14.471 -3.038 -1.855 1.00 1.27 N ATOM 522 CA LEU A 39 15.552 -3.853 -2.380 1.00 1.48 C ATOM 523 C LEU A 39 16.819 -3.344 -1.682 1.00 1.81 C ATOM 524 O LEU A 39 16.962 -2.125 -1.581 1.00 2.12 O ATOM 525 CB LEU A 39 15.604 -3.664 -3.906 1.00 1.81 C ATOM 526 CG LEU A 39 16.263 -4.817 -4.675 1.00 2.27 C ATOM 527 CD1 LEU A 39 15.449 -6.118 -4.622 1.00 2.22 C ATOM 528 CD2 LEU A 39 16.433 -4.401 -6.141 1.00 3.82 C ATOM 0 H LEU A 39 14.005 -2.455 -2.550 1.00 1.27 H new ATOM 0 HA LEU A 39 15.431 -4.920 -2.196 1.00 1.48 H new ATOM 0 HB2 LEU A 39 14.587 -3.533 -4.277 1.00 1.81 H new ATOM 0 HB3 LEU A 39 16.145 -2.743 -4.126 1.00 1.81 H new ATOM 0 HG LEU A 39 17.223 -5.015 -4.199 1.00 2.27 H new ATOM 0 HD11 LEU A 39 15.967 -6.895 -5.184 1.00 2.22 H new ATOM 0 HD12 LEU A 39 15.336 -6.435 -3.585 1.00 2.22 H new ATOM 0 HD13 LEU A 39 14.465 -5.949 -5.059 1.00 2.22 H new ATOM 0 HD21 LEU A 39 16.901 -5.213 -6.698 1.00 3.82 H new ATOM 0 HD22 LEU A 39 15.456 -4.181 -6.572 1.00 3.82 H new ATOM 0 HD23 LEU A 39 17.063 -3.513 -6.197 1.00 3.82 H new ATOM 540 N PRO A 40 17.638 -4.218 -1.082 1.00 2.13 N ATOM 541 CA PRO A 40 18.804 -3.787 -0.331 1.00 2.72 C ATOM 542 C PRO A 40 19.800 -3.098 -1.263 1.00 3.24 C ATOM 543 O PRO A 40 20.364 -2.084 -0.856 1.00 4.17 O ATOM 544 CB PRO A 40 19.380 -5.055 0.304 1.00 3.14 C ATOM 545 CG PRO A 40 18.917 -6.165 -0.641 1.00 3.07 C ATOM 546 CD PRO A 40 17.553 -5.668 -1.118 1.00 2.39 C ATOM 547 OXT PRO A 40 19.772 -3.377 -2.462 1.00 3.45 O ATOM 0 HA PRO A 40 18.560 -3.057 0.440 1.00 2.72 H new ATOM 0 HB2 PRO A 40 20.467 -5.012 0.372 1.00 3.14 H new ATOM 0 HB3 PRO A 40 19.003 -5.205 1.316 1.00 3.14 H new ATOM 0 HG2 PRO A 40 19.609 -6.302 -1.472 1.00 3.07 H new ATOM 0 HG3 PRO A 40 18.840 -7.124 -0.129 1.00 3.07 H new ATOM 0 HD2 PRO A 40 17.335 -6.024 -2.125 1.00 2.39 H new ATOM 0 HD3 PRO A 40 16.754 -6.031 -0.471 1.00 2.39 H new TER 555 PRO A 40