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+ -170:sc= 0.773 (180deg=0.42) USER MOD Single : A 5 GLN : amide:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.23) USER MOD Single : A 13 SER OG : rot -24:sc= 0.163 USER MOD Single : A 17 SER OG : rot -48:sc= 0.0105 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -172:sc= -0.0226 (180deg=-0.135) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.95 K(o=0.95,f=-0.014) USER MOD Single : A 39 TYR OH : rot -155:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.229 5.706 6.051 1.00 4.14 N ATOM 2 CA ASP A 1 -7.516 4.637 7.025 1.00 2.14 C ATOM 3 C ASP A 1 -6.241 3.822 7.256 1.00 1.99 C ATOM 4 O ASP A 1 -5.151 4.274 6.917 1.00 3.55 O ATOM 5 CB ASP A 1 -8.612 3.702 6.490 1.00 2.50 C ATOM 6 CG ASP A 1 -8.013 2.874 5.378 1.00 4.29 C ATOM 7 OD1 ASP A 1 -7.317 3.498 4.556 1.00 5.13 O ATOM 8 OD2 ASP A 1 -8.106 1.633 5.462 1.00 5.32 O ATOM 0 H1 ASP A 1 -8.032 6.366 6.013 1.00 4.14 H new ATOM 0 H2 ASP A 1 -6.372 6.219 6.341 1.00 4.14 H new ATOM 0 H3 ASP A 1 -7.080 5.288 5.110 1.00 4.14 H new ATOM 0 HA ASP A 1 -7.857 5.088 7.957 1.00 2.14 H new ATOM 0 HB2 ASP A 1 -8.986 3.058 7.286 1.00 2.50 H new ATOM 0 HB3 ASP A 1 -9.460 4.279 6.122 1.00 2.50 H new ATOM 15 N ALA A 2 -6.387 2.600 7.774 1.00 0.70 N ATOM 16 CA ALA A 2 -5.303 1.659 7.961 1.00 0.63 C ATOM 17 C ALA A 2 -4.600 1.339 6.643 1.00 0.70 C ATOM 18 O ALA A 2 -3.377 1.349 6.582 1.00 0.82 O ATOM 19 CB ALA A 2 -5.838 0.376 8.590 1.00 1.03 C ATOM 0 H ALA A 2 -7.290 2.237 8.080 1.00 0.70 H new ATOM 0 HA ALA A 2 -4.571 2.118 8.625 1.00 0.63 H new ATOM 0 HB1 ALA A 2 -5.019 -0.330 8.729 1.00 1.03 H new ATOM 0 HB2 ALA A 2 -6.288 0.605 9.556 1.00 1.03 H new ATOM 0 HB3 ALA A 2 -6.589 -0.065 7.935 1.00 1.03 H new ATOM 25 N CYS A 3 -5.370 1.029 5.602 1.00 0.78 N ATOM 26 CA CYS A 3 -4.862 0.745 4.265 1.00 0.92 C ATOM 27 C CYS A 3 -3.896 1.836 3.829 1.00 0.93 C ATOM 28 O CYS A 3 -2.717 1.588 3.595 1.00 0.89 O ATOM 29 CB CYS A 3 -6.038 0.661 3.298 1.00 1.14 C ATOM 30 SG CYS A 3 -5.597 0.497 1.570 1.00 1.16 S ATOM 0 H CYS A 3 -6.386 0.967 5.668 1.00 0.78 H new ATOM 0 HA CYS A 3 -4.326 -0.204 4.269 1.00 0.92 H new ATOM 0 HB2 CYS A 3 -6.659 -0.189 3.580 1.00 1.14 H new ATOM 0 HB3 CYS A 3 -6.649 1.555 3.417 1.00 1.14 H new ATOM 35 N GLU A 4 -4.370 3.072 3.820 1.00 1.02 N ATOM 36 CA GLU A 4 -3.479 4.202 3.576 1.00 1.03 C ATOM 37 C GLU A 4 -2.293 4.231 4.560 1.00 0.94 C ATOM 38 O GLU A 4 -1.156 4.418 4.132 1.00 0.93 O ATOM 39 CB GLU A 4 -4.270 5.516 3.540 1.00 1.18 C ATOM 40 CG GLU A 4 -4.451 6.030 2.103 1.00 1.91 C ATOM 41 CD GLU A 4 -4.996 5.012 1.115 1.00 3.63 C ATOM 42 OE1 GLU A 4 -6.177 4.623 1.246 1.00 4.49 O ATOM 43 OE2 GLU A 4 -4.272 4.730 0.138 1.00 4.84 O ATOM 0 H GLU A 4 -5.347 3.319 3.975 1.00 1.02 H new ATOM 0 HA GLU A 4 -3.030 4.075 2.591 1.00 1.03 H new ATOM 0 HB2 GLU A 4 -5.247 5.365 3.999 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -3.752 6.269 4.134 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -5.123 6.888 2.123 1.00 1.91 H new ATOM 0 HG3 GLU A 4 -3.488 6.387 1.738 1.00 1.91 H new ATOM 50 N GLN A 5 -2.512 4.032 5.866 1.00 0.88 N ATOM 51 CA GLN A 5 -1.405 3.997 6.825 1.00 0.81 C ATOM 52 C GLN A 5 -0.314 2.994 6.421 1.00 0.65 C ATOM 53 O GLN A 5 0.874 3.276 6.580 1.00 0.65 O ATOM 54 CB GLN A 5 -1.856 3.741 8.266 1.00 0.82 C ATOM 55 CG GLN A 5 -2.482 4.987 8.904 1.00 1.96 C ATOM 56 CD GLN A 5 -2.644 4.814 10.409 1.00 2.36 C ATOM 57 OE1 GLN A 5 -2.293 5.693 11.194 1.00 3.20 O ATOM 58 NE2 GLN A 5 -3.151 3.663 10.832 1.00 3.14 N ATOM 0 H GLN A 5 -3.435 3.894 6.278 1.00 0.88 H new ATOM 0 HA GLN A 5 -0.977 4.999 6.796 1.00 0.81 H new ATOM 0 HB2 GLN A 5 -2.579 2.925 8.280 1.00 0.82 H new ATOM 0 HB3 GLN A 5 -1.001 3.420 8.861 1.00 0.82 H new ATOM 0 HG2 GLN A 5 -1.856 5.856 8.701 1.00 1.96 H new ATOM 0 HG3 GLN A 5 -3.454 5.181 8.451 1.00 1.96 H new ATOM 0 HE21 GLN A 5 -3.434 2.952 10.158 1.00 3.14 H new ATOM 0 HE22 GLN A 5 -3.258 3.489 11.831 1.00 3.14 H new ATOM 67 N ALA A 6 -0.702 1.824 5.909 1.00 0.60 N ATOM 68 CA ALA A 6 0.246 0.846 5.392 1.00 0.51 C ATOM 69 C ALA A 6 1.189 1.530 4.405 1.00 0.39 C ATOM 70 O ALA A 6 2.414 1.444 4.512 1.00 0.38 O ATOM 71 CB ALA A 6 -0.496 -0.315 4.710 1.00 0.60 C ATOM 0 H ALA A 6 -1.677 1.533 5.843 1.00 0.60 H new ATOM 0 HA ALA A 6 0.826 0.436 6.219 1.00 0.51 H new ATOM 0 HB1 ALA A 6 0.228 -1.036 4.330 1.00 0.60 H new ATOM 0 HB2 ALA A 6 -1.150 -0.804 5.433 1.00 0.60 H new ATOM 0 HB3 ALA A 6 -1.093 0.070 3.883 1.00 0.60 H new ATOM 77 N ALA A 7 0.602 2.219 3.434 1.00 0.38 N ATOM 78 CA ALA A 7 1.350 2.887 2.393 1.00 0.37 C ATOM 79 C ALA A 7 2.163 4.058 2.901 1.00 0.51 C ATOM 80 O ALA A 7 3.288 4.261 2.448 1.00 0.58 O ATOM 81 CB ALA A 7 0.431 3.254 1.247 1.00 0.40 C ATOM 0 H ALA A 7 -0.409 2.326 3.352 1.00 0.38 H new ATOM 0 HA ALA A 7 2.093 2.186 2.014 1.00 0.37 H new ATOM 0 HB1 ALA A 7 1.004 3.757 0.468 1.00 0.40 H new ATOM 0 HB2 ALA A 7 -0.021 2.350 0.839 1.00 0.40 H new ATOM 0 HB3 ALA A 7 -0.353 3.920 1.608 1.00 0.40 H new ATOM 87 N ILE A 8 1.641 4.775 3.887 1.00 0.65 N ATOM 88 CA ILE A 8 2.369 5.817 4.581 1.00 0.83 C ATOM 89 C ILE A 8 3.749 5.292 4.982 1.00 0.77 C ATOM 90 O ILE A 8 4.741 6.013 4.852 1.00 0.98 O ATOM 91 CB ILE A 8 1.535 6.333 5.772 1.00 0.96 C ATOM 92 CG1 ILE A 8 0.953 7.727 5.524 1.00 1.27 C ATOM 93 CG2 ILE A 8 2.256 6.326 7.116 1.00 1.01 C ATOM 94 CD1 ILE A 8 -0.166 7.643 4.489 1.00 1.40 C ATOM 0 H ILE A 8 0.689 4.644 4.228 1.00 0.65 H new ATOM 0 HA ILE A 8 2.535 6.674 3.928 1.00 0.83 H new ATOM 0 HB ILE A 8 0.727 5.604 5.839 1.00 0.96 H new ATOM 0 HG12 ILE A 8 0.569 8.142 6.456 1.00 1.27 H new ATOM 0 HG13 ILE A 8 1.735 8.401 5.174 1.00 1.27 H new ATOM 0 HG21 ILE A 8 1.588 6.706 7.889 1.00 1.01 H new ATOM 0 HG22 ILE A 8 2.555 5.307 7.363 1.00 1.01 H new ATOM 0 HG23 ILE A 8 3.141 6.960 7.058 1.00 1.01 H new ATOM 0 HD11 ILE A 8 -0.577 8.638 4.316 1.00 1.40 H new ATOM 0 HD12 ILE A 8 0.232 7.247 3.555 1.00 1.40 H new ATOM 0 HD13 ILE A 8 -0.953 6.984 4.856 1.00 1.40 H new ATOM 106 N GLN A 9 3.817 4.047 5.466 1.00 0.59 N ATOM 107 CA GLN A 9 5.050 3.461 5.964 1.00 0.62 C ATOM 108 C GLN A 9 5.972 2.983 4.840 1.00 0.66 C ATOM 109 O GLN A 9 7.117 2.637 5.125 1.00 0.75 O ATOM 110 CB GLN A 9 4.732 2.341 6.966 1.00 0.55 C ATOM 111 CG GLN A 9 5.926 1.916 7.836 1.00 0.67 C ATOM 112 CD GLN A 9 6.638 3.085 8.513 1.00 2.18 C ATOM 113 OE1 GLN A 9 5.996 3.941 9.112 1.00 3.47 O ATOM 114 NE2 GLN A 9 7.960 3.163 8.422 1.00 3.09 N ATOM 0 H GLN A 9 3.013 3.422 5.520 1.00 0.59 H new ATOM 0 HA GLN A 9 5.604 4.242 6.484 1.00 0.62 H new ATOM 0 HB2 GLN A 9 3.922 2.670 7.617 1.00 0.55 H new ATOM 0 HB3 GLN A 9 4.368 1.472 6.419 1.00 0.55 H new ATOM 0 HG2 GLN A 9 5.578 1.222 8.601 1.00 0.67 H new ATOM 0 HG3 GLN A 9 6.642 1.376 7.216 1.00 0.67 H new ATOM 0 HE21 GLN A 9 8.480 2.443 7.920 1.00 3.09 H new ATOM 0 HE22 GLN A 9 8.456 3.943 8.854 1.00 3.09 H new ATOM 123 N CYS A 10 5.538 2.973 3.580 1.00 0.63 N ATOM 124 CA CYS A 10 6.385 2.629 2.440 1.00 0.63 C ATOM 125 C CYS A 10 6.705 1.132 2.494 1.00 0.61 C ATOM 126 O CYS A 10 7.871 0.743 2.554 1.00 0.75 O ATOM 127 CB CYS A 10 7.643 3.523 2.409 1.00 0.78 C ATOM 128 SG CYS A 10 8.479 3.825 0.832 1.00 0.87 S ATOM 0 H CYS A 10 4.579 3.206 3.320 1.00 0.63 H new ATOM 0 HA CYS A 10 5.862 2.821 1.503 1.00 0.63 H new ATOM 0 HB2 CYS A 10 7.366 4.492 2.823 1.00 0.78 H new ATOM 0 HB3 CYS A 10 8.374 3.083 3.088 1.00 0.78 H new ATOM 133 N VAL A 11 5.669 0.283 2.553 1.00 0.53 N ATOM 134 CA VAL A 11 5.779 -1.164 2.639 1.00 0.57 C ATOM 135 C VAL A 11 4.619 -1.826 1.884 1.00 0.45 C ATOM 136 O VAL A 11 3.486 -1.793 2.363 1.00 0.37 O ATOM 137 CB VAL A 11 5.804 -1.644 4.093 1.00 0.62 C ATOM 138 CG1 VAL A 11 7.135 -2.316 4.431 1.00 0.89 C ATOM 139 CG2 VAL A 11 5.581 -0.522 5.087 1.00 0.64 C ATOM 0 H VAL A 11 4.701 0.605 2.541 1.00 0.53 H new ATOM 0 HA VAL A 11 6.723 -1.454 2.178 1.00 0.57 H new ATOM 0 HB VAL A 11 4.984 -2.357 4.177 1.00 0.62 H new ATOM 0 HG11 VAL A 11 7.123 -2.646 5.470 1.00 0.89 H new ATOM 0 HG12 VAL A 11 7.284 -3.176 3.779 1.00 0.89 H new ATOM 0 HG13 VAL A 11 7.949 -1.605 4.286 1.00 0.89 H new ATOM 0 HG21 VAL A 11 5.609 -0.923 6.100 1.00 0.64 H new ATOM 0 HG22 VAL A 11 6.364 0.228 4.971 1.00 0.64 H new ATOM 0 HG23 VAL A 11 4.609 -0.063 4.905 1.00 0.64 H new ATOM 149 N GLU A 12 4.876 -2.477 0.747 1.00 0.48 N ATOM 150 CA GLU A 12 3.835 -3.192 0.005 1.00 0.45 C ATOM 151 C GLU A 12 3.124 -4.183 0.907 1.00 0.38 C ATOM 152 O GLU A 12 1.898 -4.265 0.940 1.00 0.42 O ATOM 153 CB GLU A 12 4.421 -3.949 -1.187 1.00 0.56 C ATOM 154 CG GLU A 12 4.414 -3.191 -2.522 1.00 0.71 C ATOM 155 CD GLU A 12 4.719 -4.175 -3.627 1.00 0.82 C ATOM 156 OE1 GLU A 12 5.503 -5.111 -3.359 1.00 1.42 O ATOM 157 OE2 GLU A 12 4.143 -4.072 -4.720 1.00 1.93 O ATOM 0 H GLU A 12 5.801 -2.524 0.319 1.00 0.48 H new ATOM 0 HA GLU A 12 3.128 -2.446 -0.358 1.00 0.45 H new ATOM 0 HB2 GLU A 12 5.449 -4.223 -0.951 1.00 0.56 H new ATOM 0 HB3 GLU A 12 3.865 -4.878 -1.314 1.00 0.56 H new ATOM 0 HG2 GLU A 12 3.444 -2.723 -2.688 1.00 0.71 H new ATOM 0 HG3 GLU A 12 5.156 -2.392 -2.509 1.00 0.71 H new ATOM 164 N SER A 13 3.916 -4.948 1.641 1.00 0.34 N ATOM 165 CA SER A 13 3.356 -5.999 2.465 1.00 0.38 C ATOM 166 C SER A 13 2.497 -5.431 3.585 1.00 0.48 C ATOM 167 O SER A 13 1.664 -6.155 4.131 1.00 0.94 O ATOM 168 CB SER A 13 4.431 -6.970 2.967 1.00 0.46 C ATOM 169 OG SER A 13 3.847 -8.048 3.672 1.00 1.94 O ATOM 0 H SER A 13 4.932 -4.861 1.682 1.00 0.34 H new ATOM 0 HA SER A 13 2.691 -6.591 1.836 1.00 0.38 H new ATOM 0 HB2 SER A 13 5.006 -7.351 2.123 1.00 0.46 H new ATOM 0 HB3 SER A 13 5.130 -6.442 3.616 1.00 0.46 H new ATOM 0 HG SER A 13 2.971 -7.776 4.018 1.00 1.94 H new ATOM 175 N ALA A 14 2.655 -4.151 3.934 1.00 0.34 N ATOM 176 CA ALA A 14 1.684 -3.545 4.815 1.00 0.34 C ATOM 177 C ALA A 14 0.333 -3.584 4.099 1.00 0.29 C ATOM 178 O ALA A 14 -0.576 -4.229 4.605 1.00 0.41 O ATOM 179 CB ALA A 14 2.131 -2.156 5.272 1.00 0.40 C ATOM 0 H ALA A 14 3.417 -3.545 3.629 1.00 0.34 H new ATOM 0 HA ALA A 14 1.587 -4.100 5.748 1.00 0.34 H new ATOM 0 HB1 ALA A 14 1.376 -1.730 5.933 1.00 0.40 H new ATOM 0 HB2 ALA A 14 3.078 -2.236 5.806 1.00 0.40 H new ATOM 0 HB3 ALA A 14 2.258 -1.510 4.403 1.00 0.40 H new ATOM 185 N CYS A 15 0.201 -2.991 2.905 1.00 0.24 N ATOM 186 CA CYS A 15 -1.060 -2.999 2.164 1.00 0.34 C ATOM 187 C CYS A 15 -1.577 -4.425 1.997 1.00 0.42 C ATOM 188 O CYS A 15 -2.747 -4.702 2.227 1.00 0.56 O ATOM 189 CB CYS A 15 -0.847 -2.497 0.724 1.00 0.47 C ATOM 190 SG CYS A 15 0.003 -0.942 0.454 1.00 0.85 S ATOM 0 H CYS A 15 0.959 -2.498 2.432 1.00 0.24 H new ATOM 0 HA CYS A 15 -1.751 -2.370 2.725 1.00 0.34 H new ATOM 0 HB2 CYS A 15 -0.297 -3.269 0.186 1.00 0.47 H new ATOM 0 HB3 CYS A 15 -1.828 -2.420 0.255 1.00 0.47 H new ATOM 195 N GLU A 16 -0.717 -5.341 1.556 1.00 0.42 N ATOM 196 CA GLU A 16 -1.074 -6.736 1.321 1.00 0.58 C ATOM 197 C GLU A 16 -1.713 -7.325 2.589 1.00 0.79 C ATOM 198 O GLU A 16 -2.635 -8.131 2.504 1.00 1.14 O ATOM 199 CB GLU A 16 0.222 -7.477 0.924 1.00 0.68 C ATOM 200 CG GLU A 16 0.109 -8.577 -0.139 1.00 1.39 C ATOM 201 CD GLU A 16 -0.489 -9.864 0.377 1.00 1.71 C ATOM 202 OE1 GLU A 16 0.213 -10.543 1.155 1.00 2.18 O ATOM 203 OE2 GLU A 16 -1.607 -10.216 -0.058 1.00 2.96 O ATOM 0 H GLU A 16 0.260 -5.131 1.350 1.00 0.42 H new ATOM 0 HA GLU A 16 -1.807 -6.838 0.521 1.00 0.58 H new ATOM 0 HB2 GLU A 16 0.938 -6.736 0.567 1.00 0.68 H new ATOM 0 HB3 GLU A 16 0.645 -7.921 1.825 1.00 0.68 H new ATOM 0 HG2 GLU A 16 -0.500 -8.210 -0.965 1.00 1.39 H new ATOM 0 HG3 GLU A 16 1.101 -8.784 -0.541 1.00 1.39 H new ATOM 210 N SER A 17 -1.228 -6.908 3.761 1.00 0.71 N ATOM 211 CA SER A 17 -1.705 -7.363 5.053 1.00 0.91 C ATOM 212 C SER A 17 -2.616 -6.324 5.728 1.00 1.06 C ATOM 213 O SER A 17 -2.754 -6.360 6.955 1.00 2.07 O ATOM 214 CB SER A 17 -0.484 -7.702 5.925 1.00 1.11 C ATOM 215 OG SER A 17 -0.826 -8.660 6.908 1.00 2.00 O ATOM 0 H SER A 17 -0.473 -6.226 3.831 1.00 0.71 H new ATOM 0 HA SER A 17 -2.319 -8.254 4.920 1.00 0.91 H new ATOM 0 HB2 SER A 17 0.321 -8.086 5.299 1.00 1.11 H new ATOM 0 HB3 SER A 17 -0.111 -6.797 6.405 1.00 1.11 H new ATOM 0 HG SER A 17 -1.650 -8.384 7.361 1.00 2.00 H new ATOM 221 N LEU A 18 -3.243 -5.399 4.990 1.00 0.40 N ATOM 222 CA LEU A 18 -3.921 -4.274 5.634 1.00 0.41 C ATOM 223 C LEU A 18 -5.062 -3.677 4.807 1.00 0.49 C ATOM 224 O LEU A 18 -6.140 -3.417 5.340 1.00 0.75 O ATOM 225 CB LEU A 18 -2.879 -3.218 6.041 1.00 0.71 C ATOM 226 CG LEU A 18 -3.438 -2.132 6.953 1.00 0.48 C ATOM 227 CD1 LEU A 18 -4.246 -2.766 8.094 1.00 0.81 C ATOM 228 CD2 LEU A 18 -2.309 -1.318 7.597 1.00 1.14 C ATOM 0 H LEU A 18 -3.294 -5.407 3.971 1.00 0.40 H new ATOM 0 HA LEU A 18 -4.414 -4.658 6.527 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -2.049 -3.713 6.545 1.00 0.71 H new ATOM 0 HB3 LEU A 18 -2.474 -2.753 5.142 1.00 0.71 H new ATOM 0 HG LEU A 18 -4.065 -1.485 6.339 1.00 0.48 H new ATOM 0 HD11 LEU A 18 -4.641 -1.982 8.740 1.00 0.81 H new ATOM 0 HD12 LEU A 18 -5.072 -3.343 7.678 1.00 0.81 H new ATOM 0 HD13 LEU A 18 -3.600 -3.424 8.676 1.00 0.81 H new ATOM 0 HD21 LEU A 18 -2.736 -0.550 8.242 1.00 1.14 H new ATOM 0 HD22 LEU A 18 -1.676 -1.979 8.189 1.00 1.14 H new ATOM 0 HD23 LEU A 18 -1.711 -0.845 6.818 1.00 1.14 H new ATOM 240 N CYS A 19 -4.867 -3.517 3.503 1.00 0.41 N ATOM 241 CA CYS A 19 -5.961 -3.270 2.573 1.00 0.35 C ATOM 242 C CYS A 19 -6.499 -4.660 2.270 1.00 0.48 C ATOM 243 O CYS A 19 -5.800 -5.662 2.458 1.00 0.70 O ATOM 244 CB CYS A 19 -5.483 -2.629 1.251 1.00 0.33 C ATOM 245 SG CYS A 19 -4.403 -1.203 1.430 1.00 0.56 S ATOM 0 H CYS A 19 -3.948 -3.555 3.062 1.00 0.41 H new ATOM 0 HA CYS A 19 -6.689 -2.581 3.002 1.00 0.35 H new ATOM 0 HB2 CYS A 19 -4.961 -3.387 0.667 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -6.359 -2.330 0.675 1.00 0.33 H new ATOM 250 N THR A 20 -7.744 -4.746 1.829 1.00 0.48 N ATOM 251 CA THR A 20 -8.306 -6.012 1.408 1.00 0.60 C ATOM 252 C THR A 20 -7.958 -6.152 -0.067 1.00 0.36 C ATOM 253 O THR A 20 -6.811 -6.450 -0.382 1.00 0.70 O ATOM 254 CB THR A 20 -9.791 -6.063 1.768 1.00 1.01 C ATOM 255 OG1 THR A 20 -9.912 -5.767 3.146 1.00 1.64 O ATOM 256 CG2 THR A 20 -10.314 -7.478 1.514 1.00 1.71 C ATOM 0 H THR A 20 -8.381 -3.953 1.755 1.00 0.48 H new ATOM 0 HA THR A 20 -7.895 -6.881 1.922 1.00 0.60 H new ATOM 0 HB THR A 20 -10.359 -5.350 1.170 1.00 1.01 H new ATOM 0 HG1 THR A 20 -10.857 -5.791 3.404 1.00 1.64 H new ATOM 0 HG21 THR A 20 -11.373 -7.525 1.768 1.00 1.71 H new ATOM 0 HG22 THR A 20 -10.181 -7.732 0.462 1.00 1.71 H new ATOM 0 HG23 THR A 20 -9.761 -8.186 2.131 1.00 1.71 H new ATOM 264 N GLU A 21 -8.899 -5.864 -0.963 1.00 0.67 N ATOM 265 CA GLU A 21 -8.734 -5.660 -2.370 1.00 0.93 C ATOM 266 C GLU A 21 -10.039 -5.072 -2.888 1.00 1.32 C ATOM 267 O GLU A 21 -11.068 -5.167 -2.217 1.00 1.62 O ATOM 268 CB GLU A 21 -8.437 -6.997 -3.012 1.00 0.98 C ATOM 269 CG GLU A 21 -9.380 -8.138 -2.608 1.00 2.77 C ATOM 270 CD GLU A 21 -9.057 -9.368 -3.416 1.00 3.13 C ATOM 271 OE1 GLU A 21 -7.877 -9.493 -3.802 1.00 2.69 O ATOM 272 OE2 GLU A 21 -9.969 -10.191 -3.619 1.00 4.62 O ATOM 0 H GLU A 21 -9.874 -5.762 -0.682 1.00 0.67 H new ATOM 0 HA GLU A 21 -7.912 -4.982 -2.601 1.00 0.93 H new ATOM 0 HB2 GLU A 21 -8.478 -6.879 -4.095 1.00 0.98 H new ATOM 0 HB3 GLU A 21 -7.416 -7.284 -2.761 1.00 0.98 H new ATOM 0 HG2 GLU A 21 -9.275 -8.351 -1.544 1.00 2.77 H new ATOM 0 HG3 GLU A 21 -10.416 -7.843 -2.773 1.00 2.77 H new ATOM 279 N GLY A 22 -10.001 -4.504 -4.085 1.00 1.50 N ATOM 280 CA GLY A 22 -11.120 -3.792 -4.682 1.00 1.95 C ATOM 281 C GLY A 22 -10.766 -2.320 -4.629 1.00 1.76 C ATOM 282 O GLY A 22 -11.384 -1.568 -3.886 1.00 3.12 O ATOM 0 H GLY A 22 -9.173 -4.526 -4.680 1.00 1.50 H new ATOM 0 HA2 GLY A 22 -11.283 -4.116 -5.710 1.00 1.95 H new ATOM 0 HA3 GLY A 22 -12.042 -3.990 -4.136 1.00 1.95 H new ATOM 286 N GLU A 23 -9.683 -1.973 -5.325 1.00 0.73 N ATOM 287 CA GLU A 23 -8.996 -0.688 -5.379 1.00 0.75 C ATOM 288 C GLU A 23 -8.367 -0.236 -4.052 1.00 0.55 C ATOM 289 O GLU A 23 -7.454 0.590 -4.076 1.00 0.58 O ATOM 290 CB GLU A 23 -9.769 0.413 -6.125 1.00 1.76 C ATOM 291 CG GLU A 23 -10.972 1.014 -5.382 1.00 1.83 C ATOM 292 CD GLU A 23 -12.318 0.498 -5.827 1.00 2.46 C ATOM 293 OE1 GLU A 23 -12.379 -0.516 -6.557 1.00 3.56 O ATOM 294 OE2 GLU A 23 -13.321 1.169 -5.514 1.00 3.39 O ATOM 0 H GLU A 23 -9.221 -2.656 -5.925 1.00 0.73 H new ATOM 0 HA GLU A 23 -8.133 -0.885 -6.015 1.00 0.75 H new ATOM 0 HB2 GLU A 23 -9.075 1.219 -6.363 1.00 1.76 H new ATOM 0 HB3 GLU A 23 -10.120 0.004 -7.073 1.00 1.76 H new ATOM 0 HG2 GLU A 23 -10.858 0.816 -4.316 1.00 1.83 H new ATOM 0 HG3 GLU A 23 -10.955 2.096 -5.509 1.00 1.83 H new ATOM 301 N ASP A 24 -8.784 -0.830 -2.929 1.00 0.47 N ATOM 302 CA ASP A 24 -8.223 -0.577 -1.610 1.00 0.44 C ATOM 303 C ASP A 24 -6.720 -0.739 -1.704 1.00 0.42 C ATOM 304 O ASP A 24 -5.946 0.182 -1.462 1.00 0.49 O ATOM 305 CB ASP A 24 -8.774 -1.614 -0.620 1.00 0.58 C ATOM 306 CG ASP A 24 -8.657 -1.212 0.832 1.00 0.74 C ATOM 307 OD1 ASP A 24 -8.807 -0.016 1.163 1.00 1.48 O ATOM 308 OD2 ASP A 24 -8.556 -2.152 1.642 1.00 2.07 O ATOM 0 H ASP A 24 -9.539 -1.515 -2.918 1.00 0.47 H new ATOM 0 HA ASP A 24 -8.483 0.426 -1.271 1.00 0.44 H new ATOM 0 HB2 ASP A 24 -9.823 -1.797 -0.851 1.00 0.58 H new ATOM 0 HB3 ASP A 24 -8.246 -2.556 -0.768 1.00 0.58 H new ATOM 313 N ARG A 25 -6.321 -1.941 -2.136 1.00 0.42 N ATOM 314 CA ARG A 25 -4.927 -2.217 -2.378 1.00 0.42 C ATOM 315 C ARG A 25 -4.372 -1.160 -3.318 1.00 0.41 C ATOM 316 O ARG A 25 -3.388 -0.540 -2.969 1.00 0.50 O ATOM 317 CB ARG A 25 -4.675 -3.590 -3.015 1.00 0.53 C ATOM 318 CG ARG A 25 -4.791 -4.674 -1.958 1.00 0.61 C ATOM 319 CD ARG A 25 -4.203 -6.019 -2.389 1.00 0.59 C ATOM 320 NE ARG A 25 -4.348 -6.968 -1.279 1.00 0.49 N ATOM 321 CZ ARG A 25 -3.642 -8.075 -1.047 1.00 0.68 C ATOM 322 NH1 ARG A 25 -2.683 -8.474 -1.872 1.00 1.02 N ATOM 323 NH2 ARG A 25 -3.877 -8.779 0.053 1.00 0.93 N ATOM 0 H ARG A 25 -6.949 -2.723 -2.320 1.00 0.42 H new ATOM 0 HA ARG A 25 -4.435 -2.208 -1.405 1.00 0.42 H new ATOM 0 HB2 ARG A 25 -5.395 -3.769 -3.813 1.00 0.53 H new ATOM 0 HB3 ARG A 25 -3.684 -3.615 -3.468 1.00 0.53 H new ATOM 0 HG2 ARG A 25 -4.286 -4.341 -1.051 1.00 0.61 H new ATOM 0 HG3 ARG A 25 -5.842 -4.811 -1.705 1.00 0.61 H new ATOM 0 HD2 ARG A 25 -4.718 -6.391 -3.275 1.00 0.59 H new ATOM 0 HD3 ARG A 25 -3.152 -5.905 -2.655 1.00 0.59 H new ATOM 0 HE ARG A 25 -5.079 -6.754 -0.601 1.00 0.49 H new ATOM 0 HH11 ARG A 25 -2.470 -7.930 -2.708 1.00 1.02 H new ATOM 0 HH12 ARG A 25 -2.158 -9.325 -1.670 1.00 1.02 H new ATOM 0 HH21 ARG A 25 -4.592 -8.472 0.712 1.00 0.93 H new ATOM 0 HH22 ARG A 25 -3.342 -9.627 0.240 1.00 0.93 H new ATOM 337 N THR A 26 -4.964 -0.977 -4.501 1.00 0.45 N ATOM 338 CA THR A 26 -4.426 -0.094 -5.528 1.00 0.49 C ATOM 339 C THR A 26 -3.931 1.232 -4.957 1.00 0.42 C ATOM 340 O THR A 26 -2.769 1.558 -5.166 1.00 0.45 O ATOM 341 CB THR A 26 -5.442 0.107 -6.658 1.00 0.66 C ATOM 342 OG1 THR A 26 -5.703 -1.143 -7.276 1.00 1.17 O ATOM 343 CG2 THR A 26 -4.960 1.094 -7.727 1.00 1.07 C ATOM 0 H THR A 26 -5.832 -1.440 -4.770 1.00 0.45 H new ATOM 0 HA THR A 26 -3.549 -0.583 -5.952 1.00 0.49 H new ATOM 0 HB THR A 26 -6.343 0.525 -6.209 1.00 0.66 H new ATOM 0 HG1 THR A 26 -6.354 -1.021 -7.999 1.00 1.17 H new ATOM 0 HG21 THR A 26 -5.722 1.194 -8.500 1.00 1.07 H new ATOM 0 HG22 THR A 26 -4.778 2.066 -7.269 1.00 1.07 H new ATOM 0 HG23 THR A 26 -4.037 0.725 -8.174 1.00 1.07 H new ATOM 351 N GLY A 27 -4.766 1.984 -4.244 1.00 0.39 N ATOM 352 CA GLY A 27 -4.338 3.285 -3.743 1.00 0.42 C ATOM 353 C GLY A 27 -3.094 3.179 -2.863 1.00 0.42 C ATOM 354 O GLY A 27 -2.180 4.002 -2.921 1.00 0.58 O ATOM 0 H GLY A 27 -5.722 1.722 -4.005 1.00 0.39 H new ATOM 0 HA2 GLY A 27 -4.132 3.947 -4.584 1.00 0.42 H new ATOM 0 HA3 GLY A 27 -5.148 3.738 -3.172 1.00 0.42 H new ATOM 358 N CYS A 28 -3.050 2.142 -2.040 1.00 0.41 N ATOM 359 CA CYS A 28 -1.958 1.900 -1.114 1.00 0.42 C ATOM 360 C CYS A 28 -0.708 1.498 -1.889 1.00 0.40 C ATOM 361 O CYS A 28 0.373 2.061 -1.726 1.00 0.45 O ATOM 362 CB CYS A 28 -2.424 0.813 -0.154 1.00 0.43 C ATOM 363 SG CYS A 28 -1.345 0.411 1.224 1.00 0.54 S ATOM 0 H CYS A 28 -3.784 1.435 -1.997 1.00 0.41 H new ATOM 0 HA CYS A 28 -1.696 2.793 -0.546 1.00 0.42 H new ATOM 0 HB2 CYS A 28 -3.390 1.113 0.251 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -2.588 -0.098 -0.730 1.00 0.43 H new ATOM 368 N TYR A 29 -0.872 0.515 -2.769 1.00 0.40 N ATOM 369 CA TYR A 29 0.184 -0.123 -3.517 1.00 0.45 C ATOM 370 C TYR A 29 0.809 0.987 -4.346 1.00 0.43 C ATOM 371 O TYR A 29 1.974 1.285 -4.152 1.00 0.47 O ATOM 372 CB TYR A 29 -0.404 -1.235 -4.408 1.00 0.63 C ATOM 373 CG TYR A 29 0.322 -2.565 -4.374 1.00 0.78 C ATOM 374 CD1 TYR A 29 0.381 -3.260 -3.148 1.00 1.05 C ATOM 375 CD2 TYR A 29 0.586 -3.252 -5.571 1.00 1.13 C ATOM 376 CE1 TYR A 29 0.618 -4.645 -3.126 1.00 0.88 C ATOM 377 CE2 TYR A 29 0.796 -4.640 -5.549 1.00 1.44 C ATOM 378 CZ TYR A 29 0.791 -5.338 -4.334 1.00 1.06 C ATOM 379 OH TYR A 29 0.795 -6.702 -4.349 1.00 1.51 O ATOM 0 H TYR A 29 -1.792 0.130 -2.984 1.00 0.40 H new ATOM 0 HA TYR A 29 0.926 -0.600 -2.877 1.00 0.45 H new ATOM 0 HB2 TYR A 29 -1.440 -1.401 -4.112 1.00 0.63 H new ATOM 0 HB3 TYR A 29 -0.420 -0.878 -5.438 1.00 0.63 H new ATOM 0 HD1 TYR A 29 0.243 -2.724 -2.220 1.00 1.05 H new ATOM 0 HD2 TYR A 29 0.627 -2.713 -6.506 1.00 1.13 H new ATOM 0 HE1 TYR A 29 0.667 -5.173 -2.185 1.00 0.88 H new ATOM 0 HE2 TYR A 29 0.962 -5.173 -6.474 1.00 1.44 H new ATOM 0 HH TYR A 29 0.925 -7.019 -5.267 1.00 1.51 H new ATOM 389 N MET A 30 0.028 1.634 -5.216 1.00 0.46 N ATOM 390 CA MET A 30 0.467 2.684 -6.120 1.00 0.50 C ATOM 391 C MET A 30 1.347 3.726 -5.429 1.00 0.48 C ATOM 392 O MET A 30 2.294 4.228 -6.038 1.00 0.56 O ATOM 393 CB MET A 30 -0.740 3.335 -6.795 1.00 0.52 C ATOM 394 CG MET A 30 -1.378 2.406 -7.838 1.00 0.60 C ATOM 395 SD MET A 30 -0.360 1.944 -9.266 1.00 1.80 S ATOM 396 CE MET A 30 0.107 3.545 -9.951 1.00 3.24 C ATOM 0 H MET A 30 -0.967 1.427 -5.308 1.00 0.46 H new ATOM 0 HA MET A 30 1.090 2.219 -6.884 1.00 0.50 H new ATOM 0 HB2 MET A 30 -1.481 3.598 -6.040 1.00 0.52 H new ATOM 0 HB3 MET A 30 -0.431 4.263 -7.275 1.00 0.52 H new ATOM 0 HG2 MET A 30 -1.686 1.491 -7.332 1.00 0.60 H new ATOM 0 HG3 MET A 30 -2.284 2.886 -8.209 1.00 0.60 H new ATOM 0 HE1 MET A 30 0.611 3.399 -10.906 1.00 3.24 H new ATOM 0 HE2 MET A 30 -0.786 4.151 -10.101 1.00 3.24 H new ATOM 0 HE3 MET A 30 0.779 4.054 -9.260 1.00 3.24 H new ATOM 406 N TYR A 31 1.056 4.091 -4.183 1.00 0.45 N ATOM 407 CA TYR A 31 1.906 5.026 -3.468 1.00 0.46 C ATOM 408 C TYR A 31 3.305 4.436 -3.309 1.00 0.44 C ATOM 409 O TYR A 31 4.252 4.945 -3.906 1.00 0.45 O ATOM 410 CB TYR A 31 1.276 5.404 -2.129 1.00 0.44 C ATOM 411 CG TYR A 31 2.073 6.435 -1.356 1.00 0.49 C ATOM 412 CD1 TYR A 31 1.974 7.793 -1.705 1.00 0.70 C ATOM 413 CD2 TYR A 31 2.909 6.047 -0.294 1.00 0.58 C ATOM 414 CE1 TYR A 31 2.650 8.765 -0.949 1.00 0.85 C ATOM 415 CE2 TYR A 31 3.583 7.019 0.465 1.00 0.75 C ATOM 416 CZ TYR A 31 3.420 8.379 0.160 1.00 0.82 C ATOM 417 OH TYR A 31 4.022 9.339 0.917 1.00 1.13 O ATOM 0 H TYR A 31 0.248 3.757 -3.657 1.00 0.45 H new ATOM 0 HA TYR A 31 2.002 5.947 -4.043 1.00 0.46 H new ATOM 0 HB2 TYR A 31 0.272 5.790 -2.305 1.00 0.44 H new ATOM 0 HB3 TYR A 31 1.170 4.506 -1.520 1.00 0.44 H new ATOM 0 HD1 TYR A 31 1.378 8.089 -2.555 1.00 0.70 H new ATOM 0 HD2 TYR A 31 3.033 5.000 -0.061 1.00 0.58 H new ATOM 0 HE1 TYR A 31 2.578 9.808 -1.220 1.00 0.85 H new ATOM 0 HE2 TYR A 31 4.225 6.720 1.281 1.00 0.75 H new ATOM 0 HH TYR A 31 4.518 8.916 1.648 1.00 1.13 H new ATOM 427 N ILE A 32 3.445 3.363 -2.533 1.00 0.44 N ATOM 428 CA ILE A 32 4.711 2.656 -2.333 1.00 0.37 C ATOM 429 C ILE A 32 5.379 2.406 -3.680 1.00 0.35 C ATOM 430 O ILE A 32 6.541 2.696 -3.908 1.00 0.36 O ATOM 431 CB ILE A 32 4.409 1.317 -1.645 1.00 0.33 C ATOM 432 CG1 ILE A 32 3.994 1.569 -0.197 1.00 0.58 C ATOM 433 CG2 ILE A 32 5.588 0.332 -1.630 1.00 0.43 C ATOM 434 CD1 ILE A 32 2.960 0.550 0.235 1.00 0.39 C ATOM 0 H ILE A 32 2.668 2.952 -2.015 1.00 0.44 H new ATOM 0 HA ILE A 32 5.383 3.252 -1.716 1.00 0.37 H new ATOM 0 HB ILE A 32 3.612 0.861 -2.232 1.00 0.33 H new ATOM 0 HG12 ILE A 32 4.866 1.512 0.454 1.00 0.58 H new ATOM 0 HG13 ILE A 32 3.587 2.575 -0.097 1.00 0.58 H new ATOM 0 HG21 ILE A 32 5.288 -0.587 -1.126 1.00 0.43 H new ATOM 0 HG22 ILE A 32 5.884 0.104 -2.654 1.00 0.43 H new ATOM 0 HG23 ILE A 32 6.429 0.779 -1.100 1.00 0.43 H new ATOM 0 HD11 ILE A 32 2.672 0.740 1.269 1.00 0.39 H new ATOM 0 HD12 ILE A 32 2.082 0.628 -0.406 1.00 0.39 H new ATOM 0 HD13 ILE A 32 3.381 -0.452 0.154 1.00 0.39 H new ATOM 446 N TYR A 33 4.606 1.867 -4.589 1.00 0.36 N ATOM 447 CA TYR A 33 4.970 1.431 -5.908 1.00 0.34 C ATOM 448 C TYR A 33 5.541 2.584 -6.746 1.00 0.37 C ATOM 449 O TYR A 33 6.306 2.344 -7.672 1.00 0.45 O ATOM 450 CB TYR A 33 3.685 0.839 -6.467 1.00 0.36 C ATOM 451 CG TYR A 33 3.779 0.300 -7.853 1.00 0.47 C ATOM 452 CD1 TYR A 33 4.442 -0.918 -8.064 1.00 0.85 C ATOM 453 CD2 TYR A 33 3.390 1.112 -8.931 1.00 0.73 C ATOM 454 CE1 TYR A 33 4.881 -1.237 -9.352 1.00 1.47 C ATOM 455 CE2 TYR A 33 3.830 0.790 -10.216 1.00 1.17 C ATOM 456 CZ TYR A 33 4.647 -0.333 -10.393 1.00 1.66 C ATOM 457 OH TYR A 33 5.431 -0.414 -11.505 1.00 2.72 O ATOM 0 H TYR A 33 3.615 1.709 -4.404 1.00 0.36 H new ATOM 0 HA TYR A 33 5.774 0.695 -5.914 1.00 0.34 H new ATOM 0 HB2 TYR A 33 3.356 0.038 -5.805 1.00 0.36 H new ATOM 0 HB3 TYR A 33 2.912 1.607 -6.446 1.00 0.36 H new ATOM 0 HD1 TYR A 33 4.611 -1.599 -7.243 1.00 0.85 H new ATOM 0 HD2 TYR A 33 2.759 1.973 -8.768 1.00 0.73 H new ATOM 0 HE1 TYR A 33 5.394 -2.169 -9.541 1.00 1.47 H new ATOM 0 HE2 TYR A 33 3.544 1.398 -11.061 1.00 1.17 H new ATOM 0 HH TYR A 33 5.158 0.273 -12.148 1.00 2.72 H new ATOM 467 N SER A 34 5.204 3.838 -6.430 1.00 0.39 N ATOM 468 CA SER A 34 5.791 4.996 -7.094 1.00 0.48 C ATOM 469 C SER A 34 6.607 5.852 -6.123 1.00 0.44 C ATOM 470 O SER A 34 6.900 6.999 -6.447 1.00 0.66 O ATOM 471 CB SER A 34 4.681 5.808 -7.773 1.00 0.69 C ATOM 472 OG SER A 34 4.978 6.067 -9.140 1.00 1.85 O ATOM 0 H SER A 34 4.520 4.074 -5.711 1.00 0.39 H new ATOM 0 HA SER A 34 6.489 4.649 -7.856 1.00 0.48 H new ATOM 0 HB2 SER A 34 3.738 5.265 -7.702 1.00 0.69 H new ATOM 0 HB3 SER A 34 4.546 6.752 -7.245 1.00 0.69 H new ATOM 0 HG SER A 34 4.249 6.585 -9.541 1.00 1.85 H new ATOM 478 N ASN A 35 6.958 5.353 -4.938 1.00 0.47 N ATOM 479 CA ASN A 35 7.731 6.131 -3.971 1.00 0.59 C ATOM 480 C ASN A 35 8.829 5.348 -3.251 1.00 0.54 C ATOM 481 O ASN A 35 9.762 5.937 -2.708 1.00 0.77 O ATOM 482 CB ASN A 35 6.772 6.731 -2.949 1.00 0.69 C ATOM 483 CG ASN A 35 6.002 7.907 -3.535 1.00 0.87 C ATOM 484 OD1 ASN A 35 6.524 9.009 -3.671 1.00 1.45 O ATOM 485 ND2 ASN A 35 4.738 7.715 -3.880 1.00 0.58 N ATOM 0 H ASN A 35 6.719 4.412 -4.625 1.00 0.47 H new ATOM 0 HA ASN A 35 8.252 6.902 -4.539 1.00 0.59 H new ATOM 0 HB2 ASN A 35 6.072 5.967 -2.612 1.00 0.69 H new ATOM 0 HB3 ASN A 35 7.330 7.060 -2.073 1.00 0.69 H new ATOM 0 HD21 ASN A 35 4.191 8.486 -4.262 1.00 0.58 H new ATOM 0 HD22 ASN A 35 4.312 6.796 -3.764 1.00 0.58 H new ATOM 492 N CYS A 36 8.736 4.025 -3.234 1.00 0.41 N ATOM 493 CA CYS A 36 9.576 3.108 -2.480 1.00 0.40 C ATOM 494 C CYS A 36 10.397 2.286 -3.466 1.00 0.46 C ATOM 495 O CYS A 36 9.892 1.926 -4.534 1.00 0.50 O ATOM 496 CB CYS A 36 8.702 2.147 -1.656 1.00 0.34 C ATOM 497 SG CYS A 36 9.156 2.009 0.078 1.00 0.78 S ATOM 0 H CYS A 36 8.028 3.535 -3.781 1.00 0.41 H new ATOM 0 HA CYS A 36 10.222 3.676 -1.810 1.00 0.40 H new ATOM 0 HB2 CYS A 36 7.665 2.477 -1.720 1.00 0.34 H new ATOM 0 HB3 CYS A 36 8.750 1.157 -2.109 1.00 0.34 H new ATOM 502 N PRO A 37 11.654 1.957 -3.152 1.00 0.60 N ATOM 503 CA PRO A 37 12.378 0.985 -3.944 1.00 0.79 C ATOM 504 C PRO A 37 11.698 -0.379 -3.777 1.00 0.84 C ATOM 505 O PRO A 37 11.033 -0.603 -2.762 1.00 0.86 O ATOM 506 CB PRO A 37 13.798 0.981 -3.377 1.00 1.04 C ATOM 507 CG PRO A 37 13.626 1.441 -1.928 1.00 0.93 C ATOM 508 CD PRO A 37 12.399 2.352 -1.970 1.00 0.70 C ATOM 0 HA PRO A 37 12.393 1.214 -5.010 1.00 0.79 H new ATOM 0 HB2 PRO A 37 14.245 -0.012 -3.429 1.00 1.04 H new ATOM 0 HB3 PRO A 37 14.451 1.654 -3.933 1.00 1.04 H new ATOM 0 HG2 PRO A 37 13.472 0.596 -1.257 1.00 0.93 H new ATOM 0 HG3 PRO A 37 14.507 1.975 -1.572 1.00 0.93 H new ATOM 0 HD2 PRO A 37 11.795 2.236 -1.070 1.00 0.70 H new ATOM 0 HD3 PRO A 37 12.692 3.400 -2.025 1.00 0.70 H new ATOM 516 N PRO A 38 11.875 -1.314 -4.716 1.00 1.03 N ATOM 517 CA PRO A 38 12.615 -1.169 -5.960 1.00 1.19 C ATOM 518 C PRO A 38 11.679 -0.743 -7.099 1.00 1.45 C ATOM 519 O PRO A 38 11.832 -1.225 -8.221 1.00 2.19 O ATOM 520 CB PRO A 38 13.175 -2.574 -6.194 1.00 1.40 C ATOM 521 CG PRO A 38 12.041 -3.475 -5.701 1.00 1.49 C ATOM 522 CD PRO A 38 11.477 -2.697 -4.515 1.00 1.23 C ATOM 0 HA PRO A 38 13.392 -0.405 -5.919 1.00 1.19 H new ATOM 0 HB2 PRO A 38 13.403 -2.749 -7.245 1.00 1.40 H new ATOM 0 HB3 PRO A 38 14.096 -2.741 -5.636 1.00 1.40 H new ATOM 0 HG2 PRO A 38 11.288 -3.636 -6.473 1.00 1.49 H new ATOM 0 HG3 PRO A 38 12.407 -4.457 -5.402 1.00 1.49 H new ATOM 0 HD2 PRO A 38 10.392 -2.788 -4.470 1.00 1.23 H new ATOM 0 HD3 PRO A 38 11.869 -3.083 -3.574 1.00 1.23 H new ATOM 530 N TYR A 39 10.685 0.108 -6.829 1.00 1.01 N ATOM 531 CA TYR A 39 9.645 0.435 -7.796 1.00 1.29 C ATOM 532 C TYR A 39 9.811 1.872 -8.283 1.00 1.46 C ATOM 533 O TYR A 39 9.835 2.109 -9.491 1.00 1.91 O ATOM 534 CB TYR A 39 8.276 0.199 -7.158 1.00 1.33 C ATOM 535 CG TYR A 39 8.131 -1.144 -6.477 1.00 1.36 C ATOM 536 CD1 TYR A 39 8.380 -2.323 -7.203 1.00 1.69 C ATOM 537 CD2 TYR A 39 7.793 -1.215 -5.112 1.00 1.23 C ATOM 538 CE1 TYR A 39 8.326 -3.567 -6.557 1.00 1.87 C ATOM 539 CE2 TYR A 39 7.656 -2.467 -4.490 1.00 1.37 C ATOM 540 CZ TYR A 39 7.911 -3.637 -5.220 1.00 1.68 C ATOM 541 OH TYR A 39 7.808 -4.855 -4.626 1.00 1.95 O ATOM 0 H TYR A 39 10.583 0.587 -5.934 1.00 1.01 H new ATOM 0 HA TYR A 39 9.729 -0.211 -8.670 1.00 1.29 H new ATOM 0 HB2 TYR A 39 8.088 0.986 -6.428 1.00 1.33 H new ATOM 0 HB3 TYR A 39 7.509 0.288 -7.927 1.00 1.33 H new ATOM 0 HD1 TYR A 39 8.612 -2.270 -8.256 1.00 1.69 H new ATOM 0 HD2 TYR A 39 7.639 -0.309 -4.545 1.00 1.23 H new ATOM 0 HE1 TYR A 39 8.603 -4.466 -7.087 1.00 1.87 H new ATOM 0 HE2 TYR A 39 7.356 -2.528 -3.454 1.00 1.37 H new ATOM 0 HH TYR A 39 7.163 -4.806 -3.890 1.00 1.95 H new ATOM 551 N VAL A 40 9.964 2.807 -7.347 1.00 1.27 N ATOM 552 CA VAL A 40 10.161 4.221 -7.604 1.00 1.52 C ATOM 553 C VAL A 40 11.320 4.475 -8.574 1.00 2.40 C ATOM 554 O VAL A 40 12.473 4.249 -8.229 1.00 3.36 O ATOM 555 CB VAL A 40 10.337 4.921 -6.254 1.00 1.36 C ATOM 556 CG1 VAL A 40 11.604 4.505 -5.494 1.00 2.06 C ATOM 557 CG2 VAL A 40 10.294 6.438 -6.405 1.00 2.10 C ATOM 558 OXT VAL A 40 11.099 5.028 -9.647 1.00 3.12 O ATOM 0 H VAL A 40 9.953 2.585 -6.351 1.00 1.27 H new ATOM 0 HA VAL A 40 9.290 4.638 -8.109 1.00 1.52 H new ATOM 0 HB VAL A 40 9.491 4.591 -5.652 1.00 1.36 H new ATOM 0 HG11 VAL A 40 11.655 5.045 -4.549 1.00 2.06 H new ATOM 0 HG12 VAL A 40 11.575 3.433 -5.298 1.00 2.06 H new ATOM 0 HG13 VAL A 40 12.482 4.741 -6.095 1.00 2.06 H new ATOM 0 HG21 VAL A 40 10.422 6.905 -5.428 1.00 2.10 H new ATOM 0 HG22 VAL A 40 11.096 6.760 -7.069 1.00 2.10 H new ATOM 0 HG23 VAL A 40 9.333 6.735 -6.826 1.00 2.10 H new TER 568 VAL A 40