USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 451 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 ALA N :NH3+ -104:sc= 0.14 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -110:sc= 0.318 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0147 USER MOD Single : A 7 THR OG1 : rot -63:sc= 0.0242 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -160:sc= 0.307 USER MOD Single : A 17 SER OG : rot 120:sc= 1.24 USER MOD Single : A 23 SER OG : rot 3:sc= 1.01 USER MOD Single : A 27 TYR OH : rot 30:sc= -0.0392 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 30:sc= -0.114 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.0605 USER MOD Single : B 115 SER OG : rot 180:sc= 0.0973 USER MOD Single : B 117 SER OG : rot 65:sc= -1.41! USER MOD Single : B 123 SER OG : rot 13:sc= 0.859 USER MOD Single : B 127 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.144 -0.600 5.315 1.00 1.20 N ATOM 2 CA ALA A 1 -10.757 -0.836 3.929 1.00 73.31 C ATOM 3 C ALA A 1 -9.810 -2.009 3.885 1.00 74.22 C ATOM 4 O ALA A 1 -9.151 -2.302 4.879 1.00 42.24 O ATOM 5 CB ALA A 1 -10.072 0.406 3.366 1.00 1.11 C ATOM 0 H1 ALA A 1 -12.110 -0.954 5.471 1.00 1.20 H new ATOM 0 H2 ALA A 1 -10.486 -1.098 5.949 1.00 1.20 H new ATOM 0 H3 ALA A 1 -11.112 0.420 5.515 1.00 1.20 H new ATOM 0 HA ALA A 1 -11.640 -1.052 3.328 1.00 73.31 H new ATOM 0 HB1 ALA A 1 -9.785 0.225 2.330 1.00 1.11 H new ATOM 0 HB2 ALA A 1 -10.759 1.251 3.410 1.00 1.11 H new ATOM 0 HB3 ALA A 1 -9.183 0.630 3.955 1.00 1.11 H new ATOM 13 N THR A 2 -9.750 -2.704 2.774 1.00 31.42 N ATOM 14 CA THR A 2 -8.799 -3.758 2.649 1.00 22.51 C ATOM 15 C THR A 2 -7.924 -3.490 1.461 1.00 64.02 C ATOM 16 O THR A 2 -8.379 -3.541 0.305 1.00 24.22 O ATOM 17 CB THR A 2 -9.473 -5.131 2.529 1.00 43.34 C ATOM 18 OG1 THR A 2 -10.387 -5.314 3.633 1.00 64.13 O ATOM 19 CG2 THR A 2 -8.431 -6.249 2.556 1.00 50.33 C ATOM 0 H THR A 2 -10.344 -2.554 1.959 1.00 31.42 H new ATOM 0 HA THR A 2 -8.193 -3.785 3.555 1.00 22.51 H new ATOM 0 HB THR A 2 -10.011 -5.172 1.582 1.00 43.34 H new ATOM 0 HG1 THR A 2 -10.033 -5.997 4.241 1.00 64.13 H new ATOM 0 HG21 THR A 2 -8.930 -7.214 2.470 1.00 50.33 H new ATOM 0 HG22 THR A 2 -7.740 -6.122 1.723 1.00 50.33 H new ATOM 0 HG23 THR A 2 -7.879 -6.209 3.495 1.00 50.33 H new ATOM 27 N CYS A 3 -6.684 -3.210 1.742 1.00 44.14 N ATOM 28 CA CYS A 3 -5.722 -2.884 0.737 1.00 74.13 C ATOM 29 C CYS A 3 -4.560 -3.851 0.907 1.00 14.23 C ATOM 30 O CYS A 3 -4.465 -4.527 1.944 1.00 42.53 O ATOM 31 CB CYS A 3 -5.198 -1.441 0.946 1.00 45.41 C ATOM 32 SG CYS A 3 -6.446 -0.087 1.182 1.00 12.13 S ATOM 0 H CYS A 3 -6.310 -3.202 2.691 1.00 44.14 H new ATOM 0 HA CYS A 3 -6.169 -2.954 -0.254 1.00 74.13 H new ATOM 0 HB2 CYS A 3 -4.542 -1.447 1.817 1.00 45.41 H new ATOM 0 HB3 CYS A 3 -4.582 -1.181 0.085 1.00 45.41 H new ATOM 37 N TYR A 4 -3.684 -3.918 -0.067 1.00 41.34 N ATOM 38 CA TYR A 4 -2.525 -4.784 -0.006 1.00 73.12 C ATOM 39 C TYR A 4 -1.483 -4.339 -1.003 1.00 2.12 C ATOM 40 O TYR A 4 -1.817 -3.768 -2.056 1.00 41.52 O ATOM 41 CB TYR A 4 -2.889 -6.284 -0.155 1.00 71.11 C ATOM 42 CG TYR A 4 -3.728 -6.637 -1.365 1.00 13.32 C ATOM 43 CD1 TYR A 4 -3.146 -6.870 -2.598 1.00 1.04 C ATOM 44 CD2 TYR A 4 -5.113 -6.748 -1.260 1.00 2.41 C ATOM 45 CE1 TYR A 4 -3.909 -7.204 -3.690 1.00 24.40 C ATOM 46 CE2 TYR A 4 -5.889 -7.080 -2.348 1.00 52.31 C ATOM 47 CZ TYR A 4 -5.288 -7.306 -3.563 1.00 20.11 C ATOM 48 OH TYR A 4 -6.063 -7.655 -4.659 1.00 44.25 O ATOM 0 H TYR A 4 -3.753 -3.374 -0.927 1.00 41.34 H new ATOM 0 HA TYR A 4 -2.095 -4.691 0.991 1.00 73.12 H new ATOM 0 HB2 TYR A 4 -1.965 -6.861 -0.195 1.00 71.11 H new ATOM 0 HB3 TYR A 4 -3.424 -6.600 0.740 1.00 71.11 H new ATOM 0 HD1 TYR A 4 -2.074 -6.788 -2.704 1.00 1.04 H new ATOM 0 HD2 TYR A 4 -5.587 -6.570 -0.306 1.00 2.41 H new ATOM 0 HE1 TYR A 4 -3.438 -7.387 -4.645 1.00 24.40 H new ATOM 0 HE2 TYR A 4 -6.961 -7.162 -2.247 1.00 52.31 H new ATOM 0 HH TYR A 4 -7.007 -7.682 -4.397 1.00 44.25 H new ATOM 58 N CYS A 5 -0.242 -4.568 -0.665 1.00 73.24 N ATOM 59 CA CYS A 5 0.867 -4.131 -1.470 1.00 2.12 C ATOM 60 C CYS A 5 1.226 -5.193 -2.502 1.00 13.43 C ATOM 61 O CYS A 5 1.698 -6.285 -2.154 1.00 22.43 O ATOM 62 CB CYS A 5 2.066 -3.852 -0.568 1.00 0.12 C ATOM 63 SG CYS A 5 1.679 -2.760 0.824 1.00 15.44 S ATOM 0 H CYS A 5 0.030 -5.066 0.182 1.00 73.24 H new ATOM 0 HA CYS A 5 0.588 -3.219 -1.998 1.00 2.12 H new ATOM 0 HB2 CYS A 5 2.450 -4.797 -0.183 1.00 0.12 H new ATOM 0 HB3 CYS A 5 2.862 -3.403 -1.162 1.00 0.12 H new ATOM 68 N ARG A 6 0.982 -4.884 -3.749 1.00 10.12 N ATOM 69 CA ARG A 6 1.293 -5.774 -4.858 1.00 63.15 C ATOM 70 C ARG A 6 2.524 -5.319 -5.556 1.00 2.02 C ATOM 71 O ARG A 6 2.803 -4.146 -5.633 1.00 4.12 O ATOM 72 CB ARG A 6 0.125 -5.904 -5.844 1.00 63.23 C ATOM 73 CG ARG A 6 -0.541 -4.578 -6.159 1.00 54.05 C ATOM 74 CD ARG A 6 -1.352 -4.611 -7.420 1.00 54.42 C ATOM 75 NE ARG A 6 -2.122 -3.367 -7.615 1.00 62.05 N ATOM 76 CZ ARG A 6 -2.465 -2.854 -8.800 1.00 24.00 C ATOM 77 NH1 ARG A 6 -1.873 -3.285 -9.906 1.00 75.04 N ATOM 78 NH2 ARG A 6 -3.351 -1.863 -8.870 1.00 41.25 N ATOM 0 H ARG A 6 0.558 -4.001 -4.035 1.00 10.12 H new ATOM 0 HA ARG A 6 1.468 -6.766 -4.441 1.00 63.15 H new ATOM 0 HB2 ARG A 6 0.488 -6.350 -6.770 1.00 63.23 H new ATOM 0 HB3 ARG A 6 -0.617 -6.587 -5.430 1.00 63.23 H new ATOM 0 HG2 ARG A 6 -1.186 -4.296 -5.327 1.00 54.05 H new ATOM 0 HG3 ARG A 6 0.224 -3.806 -6.246 1.00 54.05 H new ATOM 0 HD2 ARG A 6 -0.691 -4.765 -8.272 1.00 54.42 H new ATOM 0 HD3 ARG A 6 -2.036 -5.459 -7.389 1.00 54.42 H new ATOM 0 HE ARG A 6 -2.415 -2.859 -6.780 1.00 62.05 H new ATOM 0 HH11 ARG A 6 -1.156 -4.008 -9.852 1.00 75.04 H new ATOM 0 HH12 ARG A 6 -2.135 -2.893 -10.811 1.00 75.04 H new ATOM 0 HH21 ARG A 6 -3.770 -1.493 -8.017 1.00 41.25 H new ATOM 0 HH22 ARG A 6 -3.610 -1.474 -9.776 1.00 41.25 H new ATOM 92 N THR A 7 3.236 -6.249 -6.080 1.00 75.22 N ATOM 93 CA THR A 7 4.490 -5.981 -6.699 1.00 0.13 C ATOM 94 C THR A 7 4.297 -5.696 -8.208 1.00 14.54 C ATOM 95 O THR A 7 5.238 -5.381 -8.931 1.00 61.20 O ATOM 96 CB THR A 7 5.369 -7.207 -6.515 1.00 33.24 C ATOM 97 OG1 THR A 7 5.209 -7.672 -5.161 1.00 11.55 O ATOM 98 CG2 THR A 7 6.794 -6.826 -6.685 1.00 21.14 C ATOM 0 H THR A 7 2.964 -7.232 -6.093 1.00 75.22 H new ATOM 0 HA THR A 7 4.952 -5.104 -6.246 1.00 0.13 H new ATOM 0 HB THR A 7 5.090 -7.971 -7.241 1.00 33.24 H new ATOM 0 HG1 THR A 7 5.519 -6.981 -4.539 1.00 11.55 H new ATOM 0 HG21 THR A 7 7.424 -7.706 -6.553 1.00 21.14 H new ATOM 0 HG22 THR A 7 6.945 -6.418 -7.685 1.00 21.14 H new ATOM 0 HG23 THR A 7 7.061 -6.074 -5.942 1.00 21.14 H new ATOM 106 N GLY A 8 3.077 -5.796 -8.644 1.00 34.20 N ATOM 107 CA GLY A 8 2.741 -5.609 -10.009 1.00 35.34 C ATOM 108 C GLY A 8 1.265 -5.539 -10.133 1.00 12.13 C ATOM 109 O GLY A 8 0.656 -4.538 -9.756 1.00 31.41 O ATOM 0 H GLY A 8 2.280 -6.014 -8.046 1.00 34.20 H new ATOM 0 HA2 GLY A 8 3.195 -4.693 -10.387 1.00 35.34 H new ATOM 0 HA3 GLY A 8 3.132 -6.430 -10.610 1.00 35.34 H new ATOM 113 N ARG A 9 0.670 -6.585 -10.593 1.00 53.52 N ATOM 114 CA ARG A 9 -0.758 -6.618 -10.715 1.00 21.14 C ATOM 115 C ARG A 9 -1.372 -7.403 -9.553 1.00 10.10 C ATOM 116 O ARG A 9 -0.661 -8.040 -8.771 1.00 31.44 O ATOM 117 CB ARG A 9 -1.191 -7.224 -12.064 1.00 65.21 C ATOM 118 CG ARG A 9 -0.712 -8.648 -12.282 1.00 13.32 C ATOM 119 CD ARG A 9 -1.155 -9.204 -13.622 1.00 54.10 C ATOM 120 NE ARG A 9 -0.660 -10.575 -13.836 1.00 24.10 N ATOM 121 CZ ARG A 9 -0.976 -11.358 -14.885 1.00 54.41 C ATOM 122 NH1 ARG A 9 -1.790 -10.916 -15.841 1.00 45.22 N ATOM 123 NH2 ARG A 9 -0.459 -12.568 -14.975 1.00 1.41 N ATOM 0 H ARG A 9 1.147 -7.435 -10.894 1.00 53.52 H new ATOM 0 HA ARG A 9 -1.123 -5.592 -10.679 1.00 21.14 H new ATOM 0 HB2 ARG A 9 -2.279 -7.204 -12.128 1.00 65.21 H new ATOM 0 HB3 ARG A 9 -0.813 -6.596 -12.871 1.00 65.21 H new ATOM 0 HG2 ARG A 9 0.376 -8.677 -12.221 1.00 13.32 H new ATOM 0 HG3 ARG A 9 -1.093 -9.284 -11.483 1.00 13.32 H new ATOM 0 HD2 ARG A 9 -2.244 -9.198 -13.676 1.00 54.10 H new ATOM 0 HD3 ARG A 9 -0.793 -8.558 -14.421 1.00 54.10 H new ATOM 0 HE ARG A 9 -0.028 -10.961 -13.135 1.00 24.10 H new ATOM 0 HH11 ARG A 9 -2.181 -9.976 -15.783 1.00 45.22 H new ATOM 0 HH12 ARG A 9 -2.023 -11.518 -16.631 1.00 45.22 H new ATOM 0 HH21 ARG A 9 0.176 -12.906 -14.252 1.00 1.41 H new ATOM 0 HH22 ARG A 9 -0.695 -13.166 -15.767 1.00 1.41 H new ATOM 137 N CYS A 10 -2.664 -7.314 -9.429 1.00 23.24 N ATOM 138 CA CYS A 10 -3.421 -8.087 -8.468 1.00 75.04 C ATOM 139 C CYS A 10 -4.640 -8.598 -9.185 1.00 54.14 C ATOM 140 O CYS A 10 -4.955 -8.079 -10.272 1.00 43.14 O ATOM 141 CB CYS A 10 -3.793 -7.273 -7.195 1.00 13.10 C ATOM 142 SG CYS A 10 -4.686 -5.716 -7.461 1.00 3.53 S ATOM 0 H CYS A 10 -3.238 -6.693 -10.000 1.00 23.24 H new ATOM 0 HA CYS A 10 -2.815 -8.913 -8.096 1.00 75.04 H new ATOM 0 HB2 CYS A 10 -4.400 -7.908 -6.549 1.00 13.10 H new ATOM 0 HB3 CYS A 10 -2.875 -7.051 -6.652 1.00 13.10 H new ATOM 147 N ALA A 11 -5.323 -9.588 -8.636 1.00 34.13 N ATOM 148 CA ALA A 11 -6.472 -10.169 -9.314 1.00 4.42 C ATOM 149 C ALA A 11 -7.704 -9.266 -9.268 1.00 72.12 C ATOM 150 O ALA A 11 -8.637 -9.493 -8.502 1.00 74.42 O ATOM 151 CB ALA A 11 -6.782 -11.576 -8.817 1.00 65.40 C ATOM 0 H ALA A 11 -5.106 -10.004 -7.731 1.00 34.13 H new ATOM 0 HA ALA A 11 -6.191 -10.255 -10.364 1.00 4.42 H new ATOM 0 HB1 ALA A 11 -7.647 -11.968 -9.352 1.00 65.40 H new ATOM 0 HB2 ALA A 11 -5.922 -12.222 -8.994 1.00 65.40 H new ATOM 0 HB3 ALA A 11 -6.999 -11.545 -7.749 1.00 65.40 H new ATOM 157 N THR A 12 -7.639 -8.212 -10.050 1.00 31.11 N ATOM 158 CA THR A 12 -8.692 -7.244 -10.246 1.00 54.33 C ATOM 159 C THR A 12 -8.144 -6.092 -11.097 1.00 11.13 C ATOM 160 O THR A 12 -8.714 -5.753 -12.132 1.00 32.32 O ATOM 161 CB THR A 12 -9.348 -6.703 -8.895 1.00 2.43 C ATOM 162 OG1 THR A 12 -10.423 -5.785 -9.181 1.00 60.34 O ATOM 163 CG2 THR A 12 -8.336 -6.029 -7.960 1.00 60.52 C ATOM 0 H THR A 12 -6.804 -7.997 -10.595 1.00 31.11 H new ATOM 0 HA THR A 12 -9.508 -7.751 -10.762 1.00 54.33 H new ATOM 0 HB THR A 12 -9.735 -7.580 -8.377 1.00 2.43 H new ATOM 0 HG1 THR A 12 -10.813 -5.466 -8.340 1.00 60.34 H new ATOM 0 HG21 THR A 12 -8.846 -5.684 -7.060 1.00 60.52 H new ATOM 0 HG22 THR A 12 -7.561 -6.745 -7.686 1.00 60.52 H new ATOM 0 HG23 THR A 12 -7.881 -5.179 -8.468 1.00 60.52 H new ATOM 171 N ARG A 13 -6.976 -5.552 -10.680 1.00 20.11 N ATOM 172 CA ARG A 13 -6.339 -4.396 -11.323 1.00 13.43 C ATOM 173 C ARG A 13 -7.280 -3.201 -11.371 1.00 11.31 C ATOM 174 O ARG A 13 -8.295 -3.181 -10.664 1.00 44.43 O ATOM 175 CB ARG A 13 -5.820 -4.716 -12.717 1.00 31.33 C ATOM 176 CG ARG A 13 -4.733 -5.755 -12.746 1.00 14.10 C ATOM 177 CD ARG A 13 -4.126 -5.816 -14.115 1.00 72.44 C ATOM 178 NE ARG A 13 -5.114 -6.158 -15.142 1.00 45.40 N ATOM 179 CZ ARG A 13 -5.194 -5.592 -16.357 1.00 22.14 C ATOM 180 NH1 ARG A 13 -4.385 -4.586 -16.689 1.00 12.52 N ATOM 181 NH2 ARG A 13 -6.087 -6.028 -17.227 1.00 45.21 N ATOM 0 H ARG A 13 -6.452 -5.913 -9.883 1.00 20.11 H new ATOM 0 HA ARG A 13 -5.478 -4.139 -10.706 1.00 13.43 H new ATOM 0 HB2 ARG A 13 -6.652 -5.059 -13.332 1.00 31.33 H new ATOM 0 HB3 ARG A 13 -5.444 -3.800 -13.172 1.00 31.33 H new ATOM 0 HG2 ARG A 13 -3.967 -5.514 -12.009 1.00 14.10 H new ATOM 0 HG3 ARG A 13 -5.141 -6.729 -12.475 1.00 14.10 H new ATOM 0 HD2 ARG A 13 -3.674 -4.853 -14.354 1.00 72.44 H new ATOM 0 HD3 ARG A 13 -3.325 -6.555 -14.123 1.00 72.44 H new ATOM 0 HE ARG A 13 -5.795 -6.883 -14.916 1.00 45.40 H new ATOM 0 HH11 ARG A 13 -3.699 -4.241 -16.018 1.00 12.52 H new ATOM 0 HH12 ARG A 13 -4.452 -4.162 -17.614 1.00 12.52 H new ATOM 0 HH21 ARG A 13 -6.713 -6.793 -16.975 1.00 45.21 H new ATOM 0 HH22 ARG A 13 -6.150 -5.600 -18.151 1.00 45.21 H new ATOM 195 N GLU A 14 -6.899 -2.185 -12.154 1.00 21.20 N ATOM 196 CA GLU A 14 -7.672 -0.952 -12.359 1.00 53.23 C ATOM 197 C GLU A 14 -7.615 -0.057 -11.124 1.00 54.01 C ATOM 198 O GLU A 14 -7.279 1.125 -11.218 1.00 25.31 O ATOM 199 CB GLU A 14 -9.119 -1.243 -12.786 1.00 63.41 C ATOM 200 CG GLU A 14 -9.946 -0.008 -13.067 1.00 75.34 C ATOM 201 CD GLU A 14 -11.350 -0.349 -13.448 1.00 2.24 C ATOM 202 OE1 GLU A 14 -11.618 -0.559 -14.638 1.00 23.22 O ATOM 203 OE2 GLU A 14 -12.213 -0.421 -12.558 1.00 70.31 O ATOM 0 H GLU A 14 -6.023 -2.197 -12.676 1.00 21.20 H new ATOM 0 HA GLU A 14 -7.207 -0.409 -13.182 1.00 53.23 H new ATOM 0 HB2 GLU A 14 -9.103 -1.866 -13.680 1.00 63.41 H new ATOM 0 HB3 GLU A 14 -9.607 -1.822 -12.002 1.00 63.41 H new ATOM 0 HG2 GLU A 14 -9.955 0.631 -12.184 1.00 75.34 H new ATOM 0 HG3 GLU A 14 -9.481 0.564 -13.870 1.00 75.34 H new ATOM 210 N SER A 15 -7.921 -0.620 -9.981 1.00 3.43 N ATOM 211 CA SER A 15 -7.855 0.081 -8.749 1.00 53.00 C ATOM 212 C SER A 15 -6.395 0.185 -8.287 1.00 11.43 C ATOM 213 O SER A 15 -5.916 -0.602 -7.476 1.00 40.24 O ATOM 214 CB SER A 15 -8.754 -0.590 -7.676 1.00 24.11 C ATOM 215 OG SER A 15 -8.730 0.106 -6.432 1.00 33.13 O ATOM 0 H SER A 15 -8.225 -1.590 -9.893 1.00 3.43 H new ATOM 0 HA SER A 15 -8.238 1.091 -8.895 1.00 53.00 H new ATOM 0 HB2 SER A 15 -9.779 -0.637 -8.043 1.00 24.11 H new ATOM 0 HB3 SER A 15 -8.424 -1.617 -7.521 1.00 24.11 H new ATOM 0 HG SER A 15 -9.024 -0.494 -5.716 1.00 33.13 H new ATOM 221 N LEU A 16 -5.659 1.053 -8.926 1.00 64.20 N ATOM 222 CA LEU A 16 -4.339 1.371 -8.487 1.00 34.23 C ATOM 223 C LEU A 16 -4.477 2.660 -7.764 1.00 11.33 C ATOM 224 O LEU A 16 -4.713 3.703 -8.359 1.00 72.24 O ATOM 225 CB LEU A 16 -3.331 1.411 -9.665 1.00 72.11 C ATOM 226 CG LEU A 16 -1.817 1.585 -9.365 1.00 33.43 C ATOM 227 CD1 LEU A 16 -1.043 1.426 -10.648 1.00 54.25 C ATOM 228 CD2 LEU A 16 -1.512 2.954 -8.784 1.00 23.42 C ATOM 0 H LEU A 16 -5.961 1.555 -9.761 1.00 64.20 H new ATOM 0 HA LEU A 16 -3.921 0.609 -7.829 1.00 34.23 H new ATOM 0 HB2 LEU A 16 -3.449 0.485 -10.228 1.00 72.11 H new ATOM 0 HB3 LEU A 16 -3.630 2.226 -10.324 1.00 72.11 H new ATOM 0 HG LEU A 16 -1.530 0.829 -8.634 1.00 33.43 H new ATOM 0 HD11 LEU A 16 0.022 1.547 -10.448 1.00 54.25 H new ATOM 0 HD12 LEU A 16 -1.224 0.434 -11.062 1.00 54.25 H new ATOM 0 HD13 LEU A 16 -1.366 2.182 -11.364 1.00 54.25 H new ATOM 0 HD21 LEU A 16 -0.443 3.036 -8.588 1.00 23.42 H new ATOM 0 HD22 LEU A 16 -1.811 3.725 -9.494 1.00 23.42 H new ATOM 0 HD23 LEU A 16 -2.063 3.085 -7.852 1.00 23.42 H new ATOM 240 N SER A 17 -4.364 2.575 -6.509 1.00 72.52 N ATOM 241 CA SER A 17 -4.677 3.666 -5.647 1.00 32.23 C ATOM 242 C SER A 17 -3.448 4.316 -5.059 1.00 44.52 C ATOM 243 O SER A 17 -3.531 5.368 -4.426 1.00 12.12 O ATOM 244 CB SER A 17 -5.600 3.144 -4.571 1.00 41.34 C ATOM 245 OG SER A 17 -5.061 1.972 -3.969 1.00 71.51 O ATOM 0 H SER A 17 -4.046 1.736 -6.024 1.00 72.52 H new ATOM 0 HA SER A 17 -5.166 4.453 -6.222 1.00 32.23 H new ATOM 0 HB2 SER A 17 -5.752 3.911 -3.812 1.00 41.34 H new ATOM 0 HB3 SER A 17 -6.577 2.922 -5.000 1.00 41.34 H new ATOM 0 HG SER A 17 -4.924 2.129 -3.011 1.00 71.51 H new ATOM 251 N GLY A 18 -2.328 3.693 -5.244 1.00 1.34 N ATOM 252 CA GLY A 18 -1.118 4.221 -4.731 1.00 72.33 C ATOM 253 C GLY A 18 0.035 3.391 -5.151 1.00 62.40 C ATOM 254 O GLY A 18 -0.157 2.259 -5.627 1.00 31.03 O ATOM 0 H GLY A 18 -2.233 2.813 -5.751 1.00 1.34 H new ATOM 0 HA2 GLY A 18 -0.984 5.244 -5.083 1.00 72.33 H new ATOM 0 HA3 GLY A 18 -1.166 4.262 -3.643 1.00 72.33 H new ATOM 258 N VAL A 19 1.210 3.934 -5.021 1.00 51.33 N ATOM 259 CA VAL A 19 2.434 3.232 -5.324 1.00 75.30 C ATOM 260 C VAL A 19 3.513 3.566 -4.331 1.00 71.24 C ATOM 261 O VAL A 19 3.507 4.630 -3.696 1.00 73.13 O ATOM 262 CB VAL A 19 2.991 3.509 -6.755 1.00 42.24 C ATOM 263 CG1 VAL A 19 2.136 2.880 -7.826 1.00 52.24 C ATOM 264 CG2 VAL A 19 3.124 4.998 -7.001 1.00 34.01 C ATOM 0 H VAL A 19 1.353 4.891 -4.697 1.00 51.33 H new ATOM 0 HA VAL A 19 2.165 2.177 -5.268 1.00 75.30 H new ATOM 0 HB VAL A 19 3.979 3.051 -6.807 1.00 42.24 H new ATOM 0 HG11 VAL A 19 2.561 3.098 -8.806 1.00 52.24 H new ATOM 0 HG12 VAL A 19 2.102 1.801 -7.677 1.00 52.24 H new ATOM 0 HG13 VAL A 19 1.126 3.286 -7.770 1.00 52.24 H new ATOM 0 HG21 VAL A 19 3.514 5.168 -8.005 1.00 34.01 H new ATOM 0 HG22 VAL A 19 2.147 5.471 -6.907 1.00 34.01 H new ATOM 0 HG23 VAL A 19 3.807 5.428 -6.269 1.00 34.01 H new ATOM 274 N CYS A 20 4.398 2.657 -4.181 1.00 43.14 N ATOM 275 CA CYS A 20 5.568 2.818 -3.389 1.00 64.31 C ATOM 276 C CYS A 20 6.680 1.990 -3.960 1.00 45.01 C ATOM 277 O CYS A 20 6.577 0.784 -4.062 1.00 13.32 O ATOM 278 CB CYS A 20 5.314 2.520 -1.888 1.00 45.12 C ATOM 279 SG CYS A 20 4.346 1.031 -1.509 1.00 43.14 S ATOM 0 H CYS A 20 4.330 1.740 -4.622 1.00 43.14 H new ATOM 0 HA CYS A 20 5.867 3.866 -3.425 1.00 64.31 H new ATOM 0 HB2 CYS A 20 6.279 2.435 -1.389 1.00 45.12 H new ATOM 0 HB3 CYS A 20 4.804 3.379 -1.451 1.00 45.12 H new ATOM 284 N GLU A 21 7.727 2.632 -4.376 1.00 1.11 N ATOM 285 CA GLU A 21 8.825 1.917 -4.923 1.00 34.42 C ATOM 286 C GLU A 21 9.833 1.745 -3.854 1.00 64.05 C ATOM 287 O GLU A 21 10.343 2.718 -3.281 1.00 52.12 O ATOM 288 CB GLU A 21 9.369 2.602 -6.181 1.00 51.32 C ATOM 289 CG GLU A 21 10.526 1.876 -6.887 1.00 52.12 C ATOM 290 CD GLU A 21 11.896 2.161 -6.311 1.00 33.43 C ATOM 291 OE1 GLU A 21 12.320 1.481 -5.381 1.00 13.11 O ATOM 292 OE2 GLU A 21 12.578 3.082 -6.812 1.00 0.24 O ATOM 0 H GLU A 21 7.840 3.645 -4.345 1.00 1.11 H new ATOM 0 HA GLU A 21 8.513 0.929 -5.263 1.00 34.42 H new ATOM 0 HB2 GLU A 21 8.551 2.720 -6.891 1.00 51.32 H new ATOM 0 HB3 GLU A 21 9.703 3.604 -5.911 1.00 51.32 H new ATOM 0 HG2 GLU A 21 10.344 0.802 -6.843 1.00 52.12 H new ATOM 0 HG3 GLU A 21 10.524 2.156 -7.940 1.00 52.12 H new ATOM 299 N ILE A 22 10.099 0.518 -3.570 1.00 41.42 N ATOM 300 CA ILE A 22 10.919 0.146 -2.468 1.00 3.03 C ATOM 301 C ILE A 22 11.978 -0.812 -2.963 1.00 15.14 C ATOM 302 O ILE A 22 11.662 -1.816 -3.581 1.00 54.34 O ATOM 303 CB ILE A 22 10.063 -0.560 -1.381 1.00 11.32 C ATOM 304 CG1 ILE A 22 8.795 0.263 -1.102 1.00 55.00 C ATOM 305 CG2 ILE A 22 10.881 -0.727 -0.101 1.00 64.23 C ATOM 306 CD1 ILE A 22 7.829 -0.419 -0.213 1.00 50.13 C ATOM 0 H ILE A 22 9.745 -0.273 -4.108 1.00 41.42 H new ATOM 0 HA ILE A 22 11.378 1.035 -2.036 1.00 3.03 H new ATOM 0 HB ILE A 22 9.770 -1.547 -1.739 1.00 11.32 H new ATOM 0 HG12 ILE A 22 9.081 1.214 -0.652 1.00 55.00 H new ATOM 0 HG13 ILE A 22 8.305 0.492 -2.048 1.00 55.00 H new ATOM 0 HG21 ILE A 22 10.274 -1.223 0.657 1.00 64.23 H new ATOM 0 HG22 ILE A 22 11.765 -1.330 -0.310 1.00 64.23 H new ATOM 0 HG23 ILE A 22 11.189 0.253 0.265 1.00 64.23 H new ATOM 0 HD11 ILE A 22 6.960 0.221 -0.061 1.00 50.13 H new ATOM 0 HD12 ILE A 22 7.513 -1.357 -0.670 1.00 50.13 H new ATOM 0 HD13 ILE A 22 8.301 -0.624 0.748 1.00 50.13 H new ATOM 318 N SER A 23 13.214 -0.473 -2.705 1.00 43.13 N ATOM 319 CA SER A 23 14.422 -1.240 -3.095 1.00 72.42 C ATOM 320 C SER A 23 14.481 -1.543 -4.620 1.00 55.31 C ATOM 321 O SER A 23 15.091 -2.532 -5.046 1.00 12.35 O ATOM 322 CB SER A 23 14.527 -2.552 -2.261 1.00 13.14 C ATOM 323 OG SER A 23 13.430 -3.434 -2.487 1.00 22.13 O ATOM 0 H SER A 23 13.442 0.380 -2.195 1.00 43.13 H new ATOM 0 HA SER A 23 15.283 -0.609 -2.874 1.00 72.42 H new ATOM 0 HB2 SER A 23 15.457 -3.063 -2.510 1.00 13.14 H new ATOM 0 HB3 SER A 23 14.575 -2.302 -1.201 1.00 13.14 H new ATOM 0 HG SER A 23 12.835 -3.049 -3.164 1.00 22.13 H new ATOM 329 N GLY A 24 13.934 -0.644 -5.431 1.00 22.21 N ATOM 330 CA GLY A 24 13.941 -0.821 -6.873 1.00 14.23 C ATOM 331 C GLY A 24 12.862 -1.771 -7.328 1.00 3.32 C ATOM 332 O GLY A 24 12.949 -2.376 -8.403 1.00 21.31 O ATOM 0 H GLY A 24 13.481 0.213 -5.112 1.00 22.21 H new ATOM 0 HA2 GLY A 24 13.802 0.145 -7.358 1.00 14.23 H new ATOM 0 HA3 GLY A 24 14.914 -1.199 -7.188 1.00 14.23 H new ATOM 336 N ARG A 25 11.866 -1.911 -6.520 1.00 5.11 N ATOM 337 CA ARG A 25 10.778 -2.791 -6.769 1.00 1.42 C ATOM 338 C ARG A 25 9.516 -1.974 -6.567 1.00 51.31 C ATOM 339 O ARG A 25 9.404 -1.261 -5.571 1.00 11.32 O ATOM 340 CB ARG A 25 10.893 -3.909 -5.745 1.00 13.40 C ATOM 341 CG ARG A 25 10.045 -5.115 -5.968 1.00 13.44 C ATOM 342 CD ARG A 25 10.448 -6.182 -4.964 1.00 32.23 C ATOM 343 NE ARG A 25 9.756 -7.460 -5.145 1.00 42.00 N ATOM 344 CZ ARG A 25 10.284 -8.656 -4.814 1.00 4.11 C ATOM 345 NH1 ARG A 25 11.529 -8.731 -4.345 1.00 31.24 N ATOM 346 NH2 ARG A 25 9.574 -9.771 -4.974 1.00 35.42 N ATOM 0 H ARG A 25 11.785 -1.400 -5.641 1.00 5.11 H new ATOM 0 HA ARG A 25 10.769 -3.222 -7.770 1.00 1.42 H new ATOM 0 HB2 ARG A 25 11.934 -4.228 -5.706 1.00 13.40 H new ATOM 0 HB3 ARG A 25 10.649 -3.499 -4.765 1.00 13.40 H new ATOM 0 HG2 ARG A 25 8.991 -4.864 -5.850 1.00 13.44 H new ATOM 0 HG3 ARG A 25 10.173 -5.485 -6.985 1.00 13.44 H new ATOM 0 HD2 ARG A 25 11.523 -6.349 -5.038 1.00 32.23 H new ATOM 0 HD3 ARG A 25 10.251 -5.813 -3.958 1.00 32.23 H new ATOM 0 HE ARG A 25 8.818 -7.445 -5.546 1.00 42.00 H new ATOM 0 HH11 ARG A 25 12.085 -7.883 -4.236 1.00 31.24 H new ATOM 0 HH12 ARG A 25 11.926 -9.637 -4.095 1.00 31.24 H new ATOM 0 HH21 ARG A 25 8.626 -9.723 -5.348 1.00 35.42 H new ATOM 0 HH22 ARG A 25 9.978 -10.673 -4.722 1.00 35.42 H new ATOM 360 N LEU A 26 8.583 -2.045 -7.483 1.00 63.40 N ATOM 361 CA LEU A 26 7.431 -1.188 -7.384 1.00 21.51 C ATOM 362 C LEU A 26 6.324 -1.920 -6.669 1.00 5.21 C ATOM 363 O LEU A 26 5.979 -3.053 -7.018 1.00 11.04 O ATOM 364 CB LEU A 26 6.912 -0.769 -8.767 1.00 1.25 C ATOM 365 CG LEU A 26 6.464 0.703 -8.931 1.00 21.42 C ATOM 366 CD1 LEU A 26 5.603 1.206 -7.790 1.00 72.54 C ATOM 367 CD2 LEU A 26 7.635 1.618 -9.215 1.00 0.13 C ATOM 0 H LEU A 26 8.596 -2.672 -8.287 1.00 63.40 H new ATOM 0 HA LEU A 26 7.732 -0.295 -6.837 1.00 21.51 H new ATOM 0 HB2 LEU A 26 7.696 -0.968 -9.498 1.00 1.25 H new ATOM 0 HB3 LEU A 26 6.068 -1.411 -9.021 1.00 1.25 H new ATOM 0 HG LEU A 26 5.817 0.722 -9.808 1.00 21.42 H new ATOM 0 HD11 LEU A 26 5.327 2.244 -7.973 1.00 72.54 H new ATOM 0 HD12 LEU A 26 4.701 0.598 -7.719 1.00 72.54 H new ATOM 0 HD13 LEU A 26 6.161 1.138 -6.856 1.00 72.54 H new ATOM 0 HD21 LEU A 26 7.278 2.642 -9.324 1.00 0.13 H new ATOM 0 HD22 LEU A 26 8.345 1.567 -8.390 1.00 0.13 H new ATOM 0 HD23 LEU A 26 8.126 1.305 -10.137 1.00 0.13 H new ATOM 379 N TYR A 27 5.805 -1.293 -5.679 1.00 11.52 N ATOM 380 CA TYR A 27 4.691 -1.774 -4.955 1.00 61.52 C ATOM 381 C TYR A 27 3.477 -0.905 -5.233 1.00 63.12 C ATOM 382 O TYR A 27 3.468 0.276 -4.952 1.00 34.32 O ATOM 383 CB TYR A 27 5.022 -1.851 -3.461 1.00 51.14 C ATOM 384 CG TYR A 27 5.968 -2.980 -3.117 1.00 4.24 C ATOM 385 CD1 TYR A 27 5.490 -4.271 -2.939 1.00 44.51 C ATOM 386 CD2 TYR A 27 7.335 -2.761 -2.967 1.00 73.05 C ATOM 387 CE1 TYR A 27 6.338 -5.312 -2.624 1.00 43.54 C ATOM 388 CE2 TYR A 27 8.193 -3.801 -2.651 1.00 3.31 C ATOM 389 CZ TYR A 27 7.686 -5.074 -2.480 1.00 43.22 C ATOM 390 OH TYR A 27 8.535 -6.114 -2.157 1.00 51.14 O ATOM 0 H TYR A 27 6.158 -0.398 -5.339 1.00 11.52 H new ATOM 0 HA TYR A 27 4.451 -2.785 -5.283 1.00 61.52 H new ATOM 0 HB2 TYR A 27 5.464 -0.906 -3.144 1.00 51.14 H new ATOM 0 HB3 TYR A 27 4.098 -1.976 -2.897 1.00 51.14 H new ATOM 0 HD1 TYR A 27 4.433 -4.464 -3.049 1.00 44.51 H new ATOM 0 HD2 TYR A 27 7.732 -1.765 -3.099 1.00 73.05 H new ATOM 0 HE1 TYR A 27 5.946 -6.310 -2.491 1.00 43.54 H new ATOM 0 HE2 TYR A 27 9.251 -3.618 -2.539 1.00 3.31 H new ATOM 0 HH TYR A 27 8.178 -6.952 -2.518 1.00 51.14 H new ATOM 400 N ARG A 28 2.496 -1.496 -5.844 1.00 64.31 N ATOM 401 CA ARG A 28 1.250 -0.842 -6.146 1.00 14.14 C ATOM 402 C ARG A 28 0.263 -1.175 -5.100 1.00 32.31 C ATOM 403 O ARG A 28 0.338 -2.236 -4.472 1.00 74.42 O ATOM 404 CB ARG A 28 0.700 -1.300 -7.487 1.00 32.44 C ATOM 405 CG ARG A 28 1.416 -0.751 -8.672 1.00 14.25 C ATOM 406 CD ARG A 28 1.034 -1.485 -9.928 1.00 33.22 C ATOM 407 NE ARG A 28 1.758 -0.973 -11.087 1.00 1.24 N ATOM 408 CZ ARG A 28 2.843 -1.544 -11.618 1.00 44.32 C ATOM 409 NH1 ARG A 28 3.417 -2.583 -11.021 1.00 72.41 N ATOM 410 NH2 ARG A 28 3.370 -1.044 -12.712 1.00 53.14 N ATOM 0 H ARG A 28 2.536 -2.467 -6.155 1.00 64.31 H new ATOM 0 HA ARG A 28 1.430 0.232 -6.186 1.00 14.14 H new ATOM 0 HB2 ARG A 28 0.739 -2.389 -7.528 1.00 32.44 H new ATOM 0 HB3 ARG A 28 -0.350 -1.016 -7.550 1.00 32.44 H new ATOM 0 HG2 ARG A 28 1.183 0.308 -8.782 1.00 14.25 H new ATOM 0 HG3 ARG A 28 2.492 -0.827 -8.517 1.00 14.25 H new ATOM 0 HD2 ARG A 28 1.243 -2.548 -9.807 1.00 33.22 H new ATOM 0 HD3 ARG A 28 -0.039 -1.388 -10.096 1.00 33.22 H new ATOM 0 HE ARG A 28 1.411 -0.118 -11.523 1.00 1.24 H new ATOM 0 HH11 ARG A 28 3.030 -2.950 -10.152 1.00 72.41 H new ATOM 0 HH12 ARG A 28 4.245 -3.014 -11.432 1.00 72.41 H new ATOM 0 HH21 ARG A 28 2.951 -0.224 -13.151 1.00 53.14 H new ATOM 0 HH22 ARG A 28 4.198 -1.475 -13.122 1.00 53.14 H new ATOM 424 N LEU A 29 -0.648 -0.318 -4.906 1.00 20.31 N ATOM 425 CA LEU A 29 -1.647 -0.536 -3.950 1.00 14.52 C ATOM 426 C LEU A 29 -2.965 -0.703 -4.661 1.00 64.41 C ATOM 427 O LEU A 29 -3.343 0.132 -5.483 1.00 72.34 O ATOM 428 CB LEU A 29 -1.695 0.646 -2.967 1.00 45.33 C ATOM 429 CG LEU A 29 -0.353 1.011 -2.299 1.00 13.45 C ATOM 430 CD1 LEU A 29 -0.504 2.152 -1.324 1.00 31.03 C ATOM 431 CD2 LEU A 29 0.256 -0.173 -1.606 1.00 45.12 C ATOM 0 H LEU A 29 -0.724 0.565 -5.411 1.00 20.31 H new ATOM 0 HA LEU A 29 -1.434 -1.439 -3.378 1.00 14.52 H new ATOM 0 HB2 LEU A 29 -2.066 1.522 -3.498 1.00 45.33 H new ATOM 0 HB3 LEU A 29 -2.419 0.416 -2.185 1.00 45.33 H new ATOM 0 HG LEU A 29 0.315 1.330 -3.099 1.00 13.45 H new ATOM 0 HD11 LEU A 29 0.463 2.378 -0.876 1.00 31.03 H new ATOM 0 HD12 LEU A 29 -0.875 3.032 -1.849 1.00 31.03 H new ATOM 0 HD13 LEU A 29 -1.210 1.871 -0.542 1.00 31.03 H new ATOM 0 HD21 LEU A 29 1.200 0.120 -1.147 1.00 45.12 H new ATOM 0 HD22 LEU A 29 -0.426 -0.534 -0.836 1.00 45.12 H new ATOM 0 HD23 LEU A 29 0.436 -0.966 -2.332 1.00 45.12 H new ATOM 443 N CYS A 30 -3.608 -1.806 -4.423 1.00 53.11 N ATOM 444 CA CYS A 30 -4.949 -2.019 -4.896 1.00 31.20 C ATOM 445 C CYS A 30 -5.807 -2.300 -3.709 1.00 54.53 C ATOM 446 O CYS A 30 -5.427 -3.092 -2.832 1.00 24.55 O ATOM 447 CB CYS A 30 -5.057 -3.094 -6.024 1.00 11.34 C ATOM 448 SG CYS A 30 -4.306 -4.691 -5.723 1.00 42.13 S ATOM 0 H CYS A 30 -3.220 -2.587 -3.895 1.00 53.11 H new ATOM 0 HA CYS A 30 -5.306 -1.118 -5.394 1.00 31.20 H new ATOM 0 HB2 CYS A 30 -6.114 -3.255 -6.235 1.00 11.34 H new ATOM 0 HB3 CYS A 30 -4.611 -2.678 -6.928 1.00 11.34 H new ATOM 453 N CYS A 31 -6.911 -1.632 -3.623 1.00 40.45 N ATOM 454 CA CYS A 31 -7.708 -1.721 -2.449 1.00 52.00 C ATOM 455 C CYS A 31 -9.153 -1.876 -2.839 1.00 43.43 C ATOM 456 O CYS A 31 -9.573 -1.386 -3.900 1.00 32.22 O ATOM 457 CB CYS A 31 -7.499 -0.452 -1.626 1.00 12.50 C ATOM 458 SG CYS A 31 -8.093 -0.545 0.076 1.00 21.31 S ATOM 0 H CYS A 31 -7.279 -1.020 -4.352 1.00 40.45 H new ATOM 0 HA CYS A 31 -7.420 -2.586 -1.852 1.00 52.00 H new ATOM 0 HB2 CYS A 31 -6.435 -0.216 -1.612 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -8.002 0.375 -2.127 1.00 12.50 H new ATOM 463 N ARG A 32 -9.912 -2.557 -2.014 1.00 12.22 N ATOM 464 CA ARG A 32 -11.311 -2.793 -2.317 1.00 72.13 C ATOM 465 C ARG A 32 -12.190 -1.770 -1.606 1.00 45.41 C ATOM 466 O ARG A 32 -11.816 -1.244 -0.539 1.00 25.33 O ATOM 467 CB ARG A 32 -11.716 -4.221 -1.927 1.00 14.05 C ATOM 468 CG ARG A 32 -11.663 -4.506 -0.436 1.00 13.43 C ATOM 469 CD ARG A 32 -12.019 -5.945 -0.147 1.00 60.23 C ATOM 470 NE ARG A 32 -12.019 -6.251 1.282 1.00 53.20 N ATOM 471 CZ ARG A 32 -12.240 -7.464 1.802 1.00 24.44 C ATOM 472 NH1 ARG A 32 -12.615 -8.476 1.023 1.00 3.10 N ATOM 473 NH2 ARG A 32 -12.090 -7.653 3.106 1.00 12.40 N ATOM 0 H ARG A 32 -9.591 -2.957 -1.132 1.00 12.22 H new ATOM 0 HA ARG A 32 -11.454 -2.681 -3.392 1.00 72.13 H new ATOM 0 HB2 ARG A 32 -12.729 -4.408 -2.284 1.00 14.05 H new ATOM 0 HB3 ARG A 32 -11.061 -4.924 -2.442 1.00 14.05 H new ATOM 0 HG2 ARG A 32 -10.664 -4.292 -0.056 1.00 13.43 H new ATOM 0 HG3 ARG A 32 -12.352 -3.845 0.089 1.00 13.43 H new ATOM 0 HD2 ARG A 32 -13.004 -6.161 -0.560 1.00 60.23 H new ATOM 0 HD3 ARG A 32 -11.310 -6.599 -0.654 1.00 60.23 H new ATOM 0 HE ARG A 32 -11.837 -5.484 1.930 1.00 53.20 H new ATOM 0 HH11 ARG A 32 -12.736 -8.330 0.021 1.00 3.10 H new ATOM 0 HH12 ARG A 32 -12.781 -9.397 1.428 1.00 3.10 H new ATOM 0 HH21 ARG A 32 -11.808 -6.877 3.705 1.00 12.40 H new ATOM 0 HH22 ARG A 32 -12.257 -8.575 3.510 1.00 12.40 H new ATOM 488 N ALA B 101 -9.866 6.048 -4.956 1.00 41.21 N ATOM 489 CA ALA B 101 -9.091 5.488 -3.874 1.00 62.40 C ATOM 490 C ALA B 101 -7.687 6.046 -3.898 1.00 51.45 C ATOM 491 O ALA B 101 -6.976 5.913 -4.902 1.00 53.43 O ATOM 492 CB ALA B 101 -9.044 3.960 -3.989 1.00 20.41 C ATOM 0 HA ALA B 101 -9.566 5.757 -2.931 1.00 62.40 H new ATOM 0 HB1 ALA B 101 -8.457 3.551 -3.167 1.00 20.41 H new ATOM 0 HB2 ALA B 101 -10.057 3.560 -3.945 1.00 20.41 H new ATOM 0 HB3 ALA B 101 -8.585 3.680 -4.937 1.00 20.41 H new ATOM 498 N THR B 102 -7.298 6.693 -2.845 1.00 1.41 N ATOM 499 CA THR B 102 -5.944 7.133 -2.727 1.00 64.30 C ATOM 500 C THR B 102 -5.328 6.461 -1.525 1.00 32.43 C ATOM 501 O THR B 102 -5.704 6.740 -0.379 1.00 44.30 O ATOM 502 CB THR B 102 -5.850 8.664 -2.581 1.00 71.43 C ATOM 503 OG1 THR B 102 -6.437 9.297 -3.725 1.00 2.23 O ATOM 504 CG2 THR B 102 -4.401 9.113 -2.434 1.00 65.40 C ATOM 0 H THR B 102 -7.899 6.928 -2.055 1.00 1.41 H new ATOM 0 HA THR B 102 -5.406 6.863 -3.636 1.00 64.30 H new ATOM 0 HB THR B 102 -6.392 8.955 -1.681 1.00 71.43 H new ATOM 0 HG1 THR B 102 -6.377 10.270 -3.627 1.00 2.23 H new ATOM 0 HG21 THR B 102 -4.365 10.198 -2.333 1.00 65.40 H new ATOM 0 HG22 THR B 102 -3.965 8.651 -1.548 1.00 65.40 H new ATOM 0 HG23 THR B 102 -3.836 8.812 -3.316 1.00 65.40 H new ATOM 512 N CYS B 103 -4.397 5.597 -1.773 1.00 15.20 N ATOM 513 CA CYS B 103 -3.755 4.860 -0.730 1.00 73.54 C ATOM 514 C CYS B 103 -2.282 5.232 -0.740 1.00 22.11 C ATOM 515 O CYS B 103 -1.770 5.721 -1.752 1.00 22.23 O ATOM 516 CB CYS B 103 -3.894 3.339 -0.961 1.00 42.02 C ATOM 517 SG CYS B 103 -5.601 2.638 -1.182 1.00 1.41 S ATOM 0 H CYS B 103 -4.058 5.381 -2.710 1.00 15.20 H new ATOM 0 HA CYS B 103 -4.219 5.102 0.226 1.00 73.54 H new ATOM 0 HB2 CYS B 103 -3.311 3.082 -1.845 1.00 42.02 H new ATOM 0 HB3 CYS B 103 -3.432 2.830 -0.115 1.00 42.02 H new ATOM 522 N TYR B 104 -1.605 5.006 0.345 1.00 42.42 N ATOM 523 CA TYR B 104 -0.205 5.315 0.429 1.00 53.21 C ATOM 524 C TYR B 104 0.471 4.446 1.444 1.00 32.23 C ATOM 525 O TYR B 104 -0.126 4.089 2.475 1.00 33.15 O ATOM 526 CB TYR B 104 0.070 6.826 0.642 1.00 2.15 C ATOM 527 CG TYR B 104 -0.637 7.476 1.816 1.00 14.10 C ATOM 528 CD1 TYR B 104 -1.922 7.990 1.674 1.00 21.24 C ATOM 529 CD2 TYR B 104 -0.018 7.594 3.048 1.00 62.35 C ATOM 530 CE1 TYR B 104 -2.569 8.597 2.729 1.00 1.24 C ATOM 531 CE2 TYR B 104 -0.656 8.203 4.107 1.00 34.32 C ATOM 532 CZ TYR B 104 -1.931 8.702 3.944 1.00 73.40 C ATOM 533 OH TYR B 104 -2.572 9.314 5.005 1.00 73.42 O ATOM 0 H TYR B 104 -2.002 4.604 1.194 1.00 42.42 H new ATOM 0 HA TYR B 104 0.238 5.086 -0.540 1.00 53.21 H new ATOM 0 HB2 TYR B 104 1.144 6.964 0.769 1.00 2.15 H new ATOM 0 HB3 TYR B 104 -0.214 7.357 -0.266 1.00 2.15 H new ATOM 0 HD1 TYR B 104 -2.422 7.912 0.720 1.00 21.24 H new ATOM 0 HD2 TYR B 104 0.980 7.203 3.182 1.00 62.35 H new ATOM 0 HE1 TYR B 104 -3.568 8.987 2.603 1.00 1.24 H new ATOM 0 HE2 TYR B 104 -0.159 8.289 5.062 1.00 34.32 H new ATOM 0 HH TYR B 104 -3.540 9.185 4.921 1.00 73.42 H new ATOM 543 N CYS B 105 1.685 4.085 1.144 1.00 33.21 N ATOM 544 CA CYS B 105 2.447 3.193 1.963 1.00 64.32 C ATOM 545 C CYS B 105 3.177 4.000 3.044 1.00 32.13 C ATOM 546 O CYS B 105 4.027 4.846 2.725 1.00 22.33 O ATOM 547 CB CYS B 105 3.468 2.460 1.077 1.00 63.52 C ATOM 548 SG CYS B 105 2.757 1.745 -0.445 1.00 60.02 S ATOM 0 H CYS B 105 2.179 4.407 0.312 1.00 33.21 H new ATOM 0 HA CYS B 105 1.791 2.466 2.442 1.00 64.32 H new ATOM 0 HB2 CYS B 105 4.261 3.156 0.803 1.00 63.52 H new ATOM 0 HB3 CYS B 105 3.931 1.663 1.658 1.00 63.52 H new ATOM 553 N ARG B 106 2.821 3.786 4.300 1.00 62.33 N ATOM 554 CA ARG B 106 3.487 4.465 5.392 1.00 62.43 C ATOM 555 C ARG B 106 4.135 3.541 6.376 1.00 11.11 C ATOM 556 O ARG B 106 3.551 2.574 6.828 1.00 51.32 O ATOM 557 CB ARG B 106 2.668 5.614 6.030 1.00 31.45 C ATOM 558 CG ARG B 106 1.216 5.334 6.412 1.00 22.14 C ATOM 559 CD ARG B 106 1.019 4.449 7.641 1.00 74.44 C ATOM 560 NE ARG B 106 -0.437 4.336 7.985 1.00 21.21 N ATOM 561 CZ ARG B 106 -0.971 3.922 9.172 1.00 44.14 C ATOM 562 NH1 ARG B 106 -0.201 3.586 10.172 1.00 64.33 N ATOM 563 NH2 ARG B 106 -2.288 3.892 9.347 1.00 11.45 N ATOM 0 H ARG B 106 2.077 3.149 4.585 1.00 62.33 H new ATOM 0 HA ARG B 106 4.322 4.982 4.919 1.00 62.43 H new ATOM 0 HB2 ARG B 106 3.193 5.939 6.928 1.00 31.45 H new ATOM 0 HB3 ARG B 106 2.674 6.454 5.336 1.00 31.45 H new ATOM 0 HG2 ARG B 106 0.714 6.286 6.587 1.00 22.14 H new ATOM 0 HG3 ARG B 106 0.719 4.863 5.563 1.00 22.14 H new ATOM 0 HD2 ARG B 106 1.431 3.458 7.451 1.00 74.44 H new ATOM 0 HD3 ARG B 106 1.566 4.865 8.487 1.00 74.44 H new ATOM 0 HE ARG B 106 -1.099 4.596 7.254 1.00 21.21 H new ATOM 0 HH11 ARG B 106 0.813 3.631 10.072 1.00 64.33 H new ATOM 0 HH12 ARG B 106 -0.614 3.279 11.053 1.00 64.33 H new ATOM 0 HH21 ARG B 106 -2.910 4.180 8.591 1.00 11.45 H new ATOM 0 HH22 ARG B 106 -2.677 3.581 10.237 1.00 11.45 H new ATOM 577 N THR B 107 5.329 3.878 6.712 1.00 10.44 N ATOM 578 CA THR B 107 6.212 3.070 7.532 1.00 12.23 C ATOM 579 C THR B 107 5.914 3.193 9.017 1.00 54.43 C ATOM 580 O THR B 107 6.526 2.514 9.856 1.00 52.23 O ATOM 581 CB THR B 107 7.642 3.511 7.270 1.00 62.22 C ATOM 582 OG1 THR B 107 7.700 4.942 7.381 1.00 74.24 O ATOM 583 CG2 THR B 107 8.080 3.101 5.886 1.00 54.22 C ATOM 0 H THR B 107 5.752 4.759 6.419 1.00 10.44 H new ATOM 0 HA THR B 107 6.058 2.025 7.262 1.00 12.23 H new ATOM 0 HB THR B 107 8.305 3.039 7.995 1.00 62.22 H new ATOM 0 HG1 THR B 107 8.617 5.246 7.217 1.00 74.24 H new ATOM 0 HG21 THR B 107 9.107 3.426 5.718 1.00 54.22 H new ATOM 0 HG22 THR B 107 8.023 2.017 5.793 1.00 54.22 H new ATOM 0 HG23 THR B 107 7.427 3.564 5.146 1.00 54.22 H new ATOM 591 N GLY B 108 4.984 4.023 9.335 1.00 61.24 N ATOM 592 CA GLY B 108 4.643 4.267 10.678 1.00 35.52 C ATOM 593 C GLY B 108 3.216 4.559 10.741 1.00 51.54 C ATOM 594 O GLY B 108 2.411 3.685 10.477 1.00 54.25 O ATOM 0 H GLY B 108 4.437 4.554 8.657 1.00 61.24 H new ATOM 0 HA2 GLY B 108 4.881 3.400 11.294 1.00 35.52 H new ATOM 0 HA3 GLY B 108 5.220 5.105 11.070 1.00 35.52 H new ATOM 598 N ARG B 109 2.884 5.774 11.023 1.00 74.21 N ATOM 599 CA ARG B 109 1.511 6.184 11.062 1.00 31.21 C ATOM 600 C ARG B 109 1.236 7.217 9.966 1.00 32.22 C ATOM 601 O ARG B 109 2.129 7.594 9.211 1.00 21.55 O ATOM 602 CB ARG B 109 1.150 6.782 12.430 1.00 3.44 C ATOM 603 CG ARG B 109 1.968 8.004 12.791 1.00 62.31 C ATOM 604 CD ARG B 109 1.532 8.628 14.105 1.00 64.11 C ATOM 605 NE ARG B 109 2.375 9.781 14.451 1.00 4.42 N ATOM 606 CZ ARG B 109 2.120 10.675 15.419 1.00 71.34 C ATOM 607 NH1 ARG B 109 0.979 10.622 16.108 1.00 70.24 N ATOM 608 NH2 ARG B 109 3.004 11.634 15.683 1.00 11.14 N ATOM 0 H ARG B 109 3.553 6.515 11.234 1.00 74.21 H new ATOM 0 HA ARG B 109 0.894 5.301 10.895 1.00 31.21 H new ATOM 0 HB2 ARG B 109 0.093 7.048 12.434 1.00 3.44 H new ATOM 0 HB3 ARG B 109 1.290 6.021 13.198 1.00 3.44 H new ATOM 0 HG2 ARG B 109 3.020 7.727 12.856 1.00 62.31 H new ATOM 0 HG3 ARG B 109 1.881 8.743 11.995 1.00 62.31 H new ATOM 0 HD2 ARG B 109 0.491 8.944 14.033 1.00 64.11 H new ATOM 0 HD3 ARG B 109 1.585 7.884 14.900 1.00 64.11 H new ATOM 0 HE ARG B 109 3.228 9.913 13.908 1.00 4.42 H new ATOM 0 HH11 ARG B 109 0.291 9.898 15.901 1.00 70.24 H new ATOM 0 HH12 ARG B 109 0.794 11.306 16.842 1.00 70.24 H new ATOM 0 HH21 ARG B 109 3.872 11.688 15.150 1.00 11.14 H new ATOM 0 HH22 ARG B 109 2.813 12.315 16.418 1.00 11.14 H new ATOM 622 N CYS B 110 0.011 7.624 9.884 1.00 73.13 N ATOM 623 CA CYS B 110 -0.444 8.680 9.040 1.00 54.44 C ATOM 624 C CYS B 110 -1.425 9.445 9.874 1.00 23.40 C ATOM 625 O CYS B 110 -1.788 8.953 10.950 1.00 74.52 O ATOM 626 CB CYS B 110 -1.062 8.162 7.719 1.00 72.11 C ATOM 627 SG CYS B 110 -2.341 6.895 7.873 1.00 73.55 S ATOM 0 H CYS B 110 -0.739 7.206 10.434 1.00 73.13 H new ATOM 0 HA CYS B 110 0.380 9.312 8.709 1.00 54.44 H new ATOM 0 HB2 CYS B 110 -1.486 9.012 7.184 1.00 72.11 H new ATOM 0 HB3 CYS B 110 -0.259 7.763 7.099 1.00 72.11 H new ATOM 695 N SER B 115 -7.388 4.382 9.572 1.00 74.33 N ATOM 696 CA SER B 115 -7.480 4.163 8.156 1.00 10.04 C ATOM 697 C SER B 115 -6.459 3.080 7.713 1.00 75.41 C ATOM 698 O SER B 115 -6.189 2.912 6.527 1.00 31.45 O ATOM 699 CB SER B 115 -7.238 5.497 7.421 1.00 74.33 C ATOM 700 OG SER B 115 -7.353 5.371 6.013 1.00 43.21 O ATOM 0 HA SER B 115 -8.476 3.800 7.902 1.00 10.04 H new ATOM 0 HB2 SER B 115 -7.954 6.238 7.776 1.00 74.33 H new ATOM 0 HB3 SER B 115 -6.244 5.869 7.669 1.00 74.33 H new ATOM 0 HG SER B 115 -7.193 6.242 5.593 1.00 43.21 H new ATOM 706 N LEU B 116 -5.937 2.302 8.658 1.00 31.15 N ATOM 707 CA LEU B 116 -4.988 1.260 8.298 1.00 10.21 C ATOM 708 C LEU B 116 -5.805 0.146 7.703 1.00 51.01 C ATOM 709 O LEU B 116 -6.666 -0.454 8.348 1.00 53.12 O ATOM 710 CB LEU B 116 -4.124 0.814 9.534 1.00 62.04 C ATOM 711 CG LEU B 116 -2.933 -0.201 9.346 1.00 64.31 C ATOM 712 CD1 LEU B 116 -2.262 -0.436 10.681 1.00 15.43 C ATOM 713 CD2 LEU B 116 -3.395 -1.536 8.793 1.00 20.52 C ATOM 0 H LEU B 116 -6.150 2.372 9.653 1.00 31.15 H new ATOM 0 HA LEU B 116 -4.253 1.610 7.573 1.00 10.21 H new ATOM 0 HB2 LEU B 116 -3.710 1.718 9.982 1.00 62.04 H new ATOM 0 HB3 LEU B 116 -4.806 0.380 10.265 1.00 62.04 H new ATOM 0 HG LEU B 116 -2.240 0.239 8.629 1.00 64.31 H new ATOM 0 HD11 LEU B 116 -1.437 -1.138 10.555 1.00 15.43 H new ATOM 0 HD12 LEU B 116 -1.879 0.509 11.067 1.00 15.43 H new ATOM 0 HD13 LEU B 116 -2.985 -0.849 11.384 1.00 15.43 H new ATOM 0 HD21 LEU B 116 -2.538 -2.200 8.682 1.00 20.52 H new ATOM 0 HD22 LEU B 116 -4.115 -1.984 9.478 1.00 20.52 H new ATOM 0 HD23 LEU B 116 -3.865 -1.384 7.821 1.00 20.52 H new ATOM 725 N SER B 117 -5.551 -0.071 6.462 1.00 4.31 N ATOM 726 CA SER B 117 -6.324 -0.945 5.647 1.00 41.55 C ATOM 727 C SER B 117 -5.507 -2.145 5.189 1.00 31.43 C ATOM 728 O SER B 117 -6.040 -3.089 4.586 1.00 75.24 O ATOM 729 CB SER B 117 -6.759 -0.146 4.442 1.00 13.43 C ATOM 730 OG SER B 117 -7.399 1.060 4.835 1.00 53.44 O ATOM 0 H SER B 117 -4.774 0.368 5.968 1.00 4.31 H new ATOM 0 HA SER B 117 -7.174 -1.326 6.212 1.00 41.55 H new ATOM 0 HB2 SER B 117 -5.893 0.083 3.821 1.00 13.43 H new ATOM 0 HB3 SER B 117 -7.439 -0.741 3.833 1.00 13.43 H new ATOM 0 HG SER B 117 -6.755 1.638 5.295 1.00 53.44 H new ATOM 736 N GLY B 118 -4.229 -2.103 5.441 1.00 62.50 N ATOM 737 CA GLY B 118 -3.373 -3.166 5.026 1.00 12.51 C ATOM 738 C GLY B 118 -1.976 -2.959 5.508 1.00 25.13 C ATOM 739 O GLY B 118 -1.631 -1.851 5.942 1.00 50.41 O ATOM 0 H GLY B 118 -3.761 -1.341 5.933 1.00 62.50 H new ATOM 0 HA2 GLY B 118 -3.755 -4.113 5.408 1.00 12.51 H new ATOM 0 HA3 GLY B 118 -3.378 -3.236 3.938 1.00 12.51 H new ATOM 743 N VAL B 119 -1.190 -3.999 5.463 1.00 2.33 N ATOM 744 CA VAL B 119 0.208 -3.963 5.851 1.00 35.13 C ATOM 745 C VAL B 119 1.043 -4.806 4.930 1.00 4.23 C ATOM 746 O VAL B 119 0.570 -5.797 4.355 1.00 34.53 O ATOM 747 CB VAL B 119 0.482 -4.434 7.313 1.00 71.02 C ATOM 748 CG1 VAL B 119 0.045 -3.408 8.327 1.00 52.41 C ATOM 749 CG2 VAL B 119 -0.192 -5.766 7.588 1.00 43.54 C ATOM 0 H VAL B 119 -1.502 -4.918 5.150 1.00 2.33 H new ATOM 0 HA VAL B 119 0.483 -2.910 5.784 1.00 35.13 H new ATOM 0 HB VAL B 119 1.560 -4.559 7.412 1.00 71.02 H new ATOM 0 HG11 VAL B 119 0.254 -3.777 9.331 1.00 52.41 H new ATOM 0 HG12 VAL B 119 0.589 -2.478 8.161 1.00 52.41 H new ATOM 0 HG13 VAL B 119 -1.025 -3.226 8.223 1.00 52.41 H new ATOM 0 HG21 VAL B 119 0.014 -6.073 8.613 1.00 43.54 H new ATOM 0 HG22 VAL B 119 -1.268 -5.665 7.449 1.00 43.54 H new ATOM 0 HG23 VAL B 119 0.194 -6.518 6.900 1.00 43.54 H new ATOM 759 N CYS B 120 2.249 -4.402 4.775 1.00 61.15 N ATOM 760 CA CYS B 120 3.218 -5.121 4.028 1.00 1.35 C ATOM 761 C CYS B 120 4.574 -4.875 4.608 1.00 23.31 C ATOM 762 O CYS B 120 5.036 -3.752 4.676 1.00 45.34 O ATOM 763 CB CYS B 120 3.173 -4.764 2.524 1.00 45.40 C ATOM 764 SG CYS B 120 3.212 -2.999 2.121 1.00 72.04 S ATOM 0 H CYS B 120 2.603 -3.534 5.177 1.00 61.15 H new ATOM 0 HA CYS B 120 2.988 -6.184 4.097 1.00 1.35 H new ATOM 0 HB2 CYS B 120 4.017 -5.247 2.032 1.00 45.40 H new ATOM 0 HB3 CYS B 120 2.267 -5.193 2.097 1.00 45.40 H new ATOM 769 N GLU B 121 5.203 -5.898 5.063 1.00 63.32 N ATOM 770 CA GLU B 121 6.501 -5.743 5.587 1.00 72.33 C ATOM 771 C GLU B 121 7.468 -6.107 4.525 1.00 3.45 C ATOM 772 O GLU B 121 7.480 -7.240 4.016 1.00 43.24 O ATOM 773 CB GLU B 121 6.678 -6.526 6.887 1.00 15.41 C ATOM 774 CG GLU B 121 8.070 -6.433 7.534 1.00 3.41 C ATOM 775 CD GLU B 121 9.092 -7.370 6.928 1.00 31.31 C ATOM 776 OE1 GLU B 121 9.126 -8.549 7.339 1.00 51.54 O ATOM 777 OE2 GLU B 121 9.854 -6.968 6.038 1.00 53.14 O ATOM 0 H GLU B 121 4.836 -6.849 5.081 1.00 63.32 H new ATOM 0 HA GLU B 121 6.684 -4.707 5.871 1.00 72.33 H new ATOM 0 HB2 GLU B 121 5.938 -6.174 7.606 1.00 15.41 H new ATOM 0 HB3 GLU B 121 6.457 -7.575 6.691 1.00 15.41 H new ATOM 0 HG2 GLU B 121 8.433 -5.409 7.446 1.00 3.41 H new ATOM 0 HG3 GLU B 121 7.980 -6.649 8.599 1.00 3.41 H new ATOM 784 N ILE B 122 8.254 -5.150 4.175 1.00 70.44 N ATOM 785 CA ILE B 122 9.139 -5.252 3.069 1.00 12.04 C ATOM 786 C ILE B 122 10.525 -4.872 3.521 1.00 61.41 C ATOM 787 O ILE B 122 10.727 -3.804 4.103 1.00 63.10 O ATOM 788 CB ILE B 122 8.695 -4.302 1.926 1.00 34.12 C ATOM 789 CG1 ILE B 122 7.199 -4.519 1.610 1.00 64.25 C ATOM 790 CG2 ILE B 122 9.551 -4.542 0.682 1.00 60.23 C ATOM 791 CD1 ILE B 122 6.651 -3.575 0.587 1.00 41.32 C ATOM 0 H ILE B 122 8.300 -4.254 4.661 1.00 70.44 H new ATOM 0 HA ILE B 122 9.127 -6.276 2.695 1.00 12.04 H new ATOM 0 HB ILE B 122 8.834 -3.269 2.245 1.00 34.12 H new ATOM 0 HG12 ILE B 122 7.057 -5.541 1.260 1.00 64.25 H new ATOM 0 HG13 ILE B 122 6.625 -4.415 2.531 1.00 64.25 H new ATOM 0 HG21 ILE B 122 9.231 -3.870 -0.115 1.00 60.23 H new ATOM 0 HG22 ILE B 122 10.598 -4.352 0.919 1.00 60.23 H new ATOM 0 HG23 ILE B 122 9.435 -5.575 0.354 1.00 60.23 H new ATOM 0 HD11 ILE B 122 5.596 -3.792 0.420 1.00 41.32 H new ATOM 0 HD12 ILE B 122 6.759 -2.550 0.942 1.00 41.32 H new ATOM 0 HD13 ILE B 122 7.198 -3.694 -0.348 1.00 41.32 H new ATOM 803 N SER B 123 11.460 -5.749 3.253 1.00 15.10 N ATOM 804 CA SER B 123 12.886 -5.617 3.599 1.00 34.50 C ATOM 805 C SER B 123 13.126 -5.292 5.095 1.00 52.35 C ATOM 806 O SER B 123 14.131 -4.672 5.457 1.00 1.44 O ATOM 807 CB SER B 123 13.565 -4.578 2.669 1.00 23.11 C ATOM 808 OG SER B 123 12.926 -3.300 2.720 1.00 54.03 O ATOM 0 H SER B 123 11.256 -6.621 2.765 1.00 15.10 H new ATOM 0 HA SER B 123 13.348 -6.591 3.438 1.00 34.50 H new ATOM 0 HB2 SER B 123 14.612 -4.469 2.953 1.00 23.11 H new ATOM 0 HB3 SER B 123 13.550 -4.948 1.644 1.00 23.11 H new ATOM 0 HG SER B 123 12.315 -3.270 3.486 1.00 54.03 H new ATOM 814 N GLY B 124 12.251 -5.781 5.955 1.00 42.30 N ATOM 815 CA GLY B 124 12.406 -5.556 7.366 1.00 32.03 C ATOM 816 C GLY B 124 11.842 -4.228 7.798 1.00 2.03 C ATOM 817 O GLY B 124 12.179 -3.719 8.862 1.00 1.32 O ATOM 0 H GLY B 124 11.433 -6.332 5.696 1.00 42.30 H new ATOM 0 HA2 GLY B 124 11.909 -6.355 7.916 1.00 32.03 H new ATOM 0 HA3 GLY B 124 13.464 -5.601 7.625 1.00 32.03 H new ATOM 821 N ARG B 125 11.005 -3.660 6.978 1.00 61.11 N ATOM 822 CA ARG B 125 10.399 -2.400 7.265 1.00 63.35 C ATOM 823 C ARG B 125 8.890 -2.559 7.064 1.00 24.43 C ATOM 824 O ARG B 125 8.465 -3.154 6.073 1.00 31.11 O ATOM 825 CB ARG B 125 10.987 -1.378 6.298 1.00 54.10 C ATOM 826 CG ARG B 125 10.735 0.055 6.653 1.00 61.44 C ATOM 827 CD ARG B 125 11.451 0.964 5.669 1.00 54.15 C ATOM 828 NE ARG B 125 11.375 2.385 6.026 1.00 43.13 N ATOM 829 CZ ARG B 125 11.652 3.389 5.177 1.00 41.41 C ATOM 830 NH1 ARG B 125 11.956 3.120 3.913 1.00 31.22 N ATOM 831 NH2 ARG B 125 11.617 4.655 5.590 1.00 45.42 N ATOM 0 H ARG B 125 10.724 -4.065 6.085 1.00 61.11 H new ATOM 0 HA ARG B 125 10.585 -2.066 8.286 1.00 63.35 H new ATOM 0 HB2 ARG B 125 12.064 -1.537 6.237 1.00 54.10 H new ATOM 0 HB3 ARG B 125 10.581 -1.566 5.304 1.00 54.10 H new ATOM 0 HG2 ARG B 125 9.665 0.260 6.638 1.00 61.44 H new ATOM 0 HG3 ARG B 125 11.084 0.255 7.666 1.00 61.44 H new ATOM 0 HD2 ARG B 125 12.498 0.668 5.608 1.00 54.15 H new ATOM 0 HD3 ARG B 125 11.022 0.823 4.677 1.00 54.15 H new ATOM 0 HE ARG B 125 11.095 2.626 6.977 1.00 43.13 H new ATOM 0 HH11 ARG B 125 11.979 2.153 3.589 1.00 31.22 H new ATOM 0 HH12 ARG B 125 12.167 3.880 3.266 1.00 31.22 H new ATOM 0 HH21 ARG B 125 11.378 4.869 6.558 1.00 45.42 H new ATOM 0 HH22 ARG B 125 11.829 5.410 4.938 1.00 45.42 H new ATOM 845 N LEU B 126 8.084 -2.048 7.977 1.00 15.14 N ATOM 846 CA LEU B 126 6.654 -2.285 7.900 1.00 53.10 C ATOM 847 C LEU B 126 5.980 -1.145 7.160 1.00 34.23 C ATOM 848 O LEU B 126 6.093 0.017 7.546 1.00 23.53 O ATOM 849 CB LEU B 126 6.024 -2.364 9.299 1.00 42.14 C ATOM 850 CG LEU B 126 4.910 -3.411 9.502 1.00 72.44 C ATOM 851 CD1 LEU B 126 3.895 -3.440 8.381 1.00 31.02 C ATOM 852 CD2 LEU B 126 5.481 -4.776 9.806 1.00 22.24 C ATOM 0 H LEU B 126 8.387 -1.477 8.766 1.00 15.14 H new ATOM 0 HA LEU B 126 6.511 -3.231 7.378 1.00 53.10 H new ATOM 0 HB2 LEU B 126 6.817 -2.569 10.018 1.00 42.14 H new ATOM 0 HB3 LEU B 126 5.617 -1.383 9.544 1.00 42.14 H new ATOM 0 HG LEU B 126 4.349 -3.092 10.380 1.00 72.44 H new ATOM 0 HD11 LEU B 126 3.142 -4.200 8.591 1.00 31.02 H new ATOM 0 HD12 LEU B 126 3.414 -2.465 8.300 1.00 31.02 H new ATOM 0 HD13 LEU B 126 4.396 -3.676 7.442 1.00 31.02 H new ATOM 0 HD21 LEU B 126 4.667 -5.488 9.943 1.00 22.24 H new ATOM 0 HD22 LEU B 126 6.111 -5.100 8.977 1.00 22.24 H new ATOM 0 HD23 LEU B 126 6.077 -4.726 10.717 1.00 22.24 H new ATOM 864 N TYR B 127 5.300 -1.484 6.119 1.00 73.43 N ATOM 865 CA TYR B 127 4.531 -0.560 5.347 1.00 45.15 C ATOM 866 C TYR B 127 3.039 -0.753 5.610 1.00 15.23 C ATOM 867 O TYR B 127 2.467 -1.770 5.274 1.00 62.13 O ATOM 868 CB TYR B 127 4.869 -0.716 3.858 1.00 22.30 C ATOM 869 CG TYR B 127 6.212 -0.147 3.476 1.00 64.44 C ATOM 870 CD1 TYR B 127 6.331 1.190 3.143 1.00 33.40 C ATOM 871 CD2 TYR B 127 7.362 -0.936 3.452 1.00 31.14 C ATOM 872 CE1 TYR B 127 7.542 1.736 2.796 1.00 51.31 C ATOM 873 CE2 TYR B 127 8.587 -0.393 3.099 1.00 5.22 C ATOM 874 CZ TYR B 127 8.666 0.948 2.775 1.00 24.50 C ATOM 875 OH TYR B 127 9.879 1.508 2.436 1.00 2.40 O ATOM 0 H TYR B 127 5.260 -2.441 5.768 1.00 73.43 H new ATOM 0 HA TYR B 127 4.785 0.457 5.646 1.00 45.15 H new ATOM 0 HB2 TYR B 127 4.846 -1.774 3.599 1.00 22.30 H new ATOM 0 HB3 TYR B 127 4.096 -0.226 3.266 1.00 22.30 H new ATOM 0 HD1 TYR B 127 5.453 1.818 3.156 1.00 33.40 H new ATOM 0 HD2 TYR B 127 7.297 -1.982 3.712 1.00 31.14 H new ATOM 0 HE1 TYR B 127 7.610 2.783 2.540 1.00 51.31 H new ATOM 0 HE2 TYR B 127 9.472 -1.012 3.077 1.00 5.22 H new ATOM 0 HH TYR B 127 10.577 0.821 2.469 1.00 2.40 H new ATOM 885 N ARG B 128 2.450 0.209 6.263 1.00 1.01 N ATOM 886 CA ARG B 128 1.026 0.223 6.547 1.00 54.23 C ATOM 887 C ARG B 128 0.323 1.026 5.507 1.00 4.45 C ATOM 888 O ARG B 128 0.794 2.092 5.102 1.00 15.12 O ATOM 889 CB ARG B 128 0.759 0.835 7.902 1.00 72.21 C ATOM 890 CG ARG B 128 1.099 -0.031 9.064 1.00 40.33 C ATOM 891 CD ARG B 128 1.155 0.778 10.324 1.00 31.31 C ATOM 892 NE ARG B 128 1.448 -0.038 11.496 1.00 53.15 N ATOM 893 CZ ARG B 128 2.533 0.080 12.266 1.00 1.13 C ATOM 894 NH1 ARG B 128 3.542 0.871 11.891 1.00 1.41 N ATOM 895 NH2 ARG B 128 2.629 -0.636 13.375 1.00 1.23 N ATOM 0 H ARG B 128 2.947 1.024 6.623 1.00 1.01 H new ATOM 0 HA ARG B 128 0.661 -0.804 6.543 1.00 54.23 H new ATOM 0 HB2 ARG B 128 1.325 1.763 7.982 1.00 72.21 H new ATOM 0 HB3 ARG B 128 -0.297 1.099 7.962 1.00 72.21 H new ATOM 0 HG2 ARG B 128 0.356 -0.822 9.165 1.00 40.33 H new ATOM 0 HG3 ARG B 128 2.060 -0.517 8.894 1.00 40.33 H new ATOM 0 HD2 ARG B 128 1.917 1.551 10.223 1.00 31.31 H new ATOM 0 HD3 ARG B 128 0.202 1.287 10.468 1.00 31.31 H new ATOM 0 HE ARG B 128 0.770 -0.757 11.748 1.00 53.15 H new ATOM 0 HH11 ARG B 128 3.486 1.388 11.013 1.00 1.41 H new ATOM 0 HH12 ARG B 128 4.369 0.958 12.482 1.00 1.41 H new ATOM 0 HH21 ARG B 128 1.877 -1.273 13.637 1.00 1.23 H new ATOM 0 HH22 ARG B 128 3.455 -0.551 13.967 1.00 1.23 H new ATOM 909 N LEU B 129 -0.787 0.551 5.093 1.00 41.43 N ATOM 910 CA LEU B 129 -1.523 1.188 4.065 1.00 34.11 C ATOM 911 C LEU B 129 -2.725 1.887 4.641 1.00 41.22 C ATOM 912 O LEU B 129 -3.606 1.245 5.197 1.00 42.44 O ATOM 913 CB LEU B 129 -1.991 0.144 3.047 1.00 3.01 C ATOM 914 CG LEU B 129 -0.907 -0.778 2.488 1.00 35.30 C ATOM 915 CD1 LEU B 129 -1.477 -1.734 1.471 1.00 40.11 C ATOM 916 CD2 LEU B 129 0.223 0.010 1.890 1.00 5.13 C ATOM 0 H LEU B 129 -1.218 -0.298 5.459 1.00 41.43 H new ATOM 0 HA LEU B 129 -0.881 1.921 3.577 1.00 34.11 H new ATOM 0 HB2 LEU B 129 -2.759 -0.472 3.515 1.00 3.01 H new ATOM 0 HB3 LEU B 129 -2.463 0.664 2.214 1.00 3.01 H new ATOM 0 HG LEU B 129 -0.513 -1.360 3.321 1.00 35.30 H new ATOM 0 HD11 LEU B 129 -0.683 -2.377 1.091 1.00 40.11 H new ATOM 0 HD12 LEU B 129 -2.247 -2.347 1.939 1.00 40.11 H new ATOM 0 HD13 LEU B 129 -1.913 -1.170 0.646 1.00 40.11 H new ATOM 0 HD21 LEU B 129 0.978 -0.674 1.501 1.00 5.13 H new ATOM 0 HD22 LEU B 129 -0.156 0.631 1.079 1.00 5.13 H new ATOM 0 HD23 LEU B 129 0.669 0.645 2.656 1.00 5.13 H new ATOM 928 N CYS B 130 -2.740 3.181 4.564 1.00 72.55 N ATOM 929 CA CYS B 130 -3.919 3.934 4.909 1.00 21.25 C ATOM 930 C CYS B 130 -4.457 4.559 3.667 1.00 51.21 C ATOM 931 O CYS B 130 -3.673 4.980 2.794 1.00 4.23 O ATOM 932 CB CYS B 130 -3.716 4.905 6.095 1.00 11.42 C ATOM 933 SG CYS B 130 -2.246 5.932 6.071 1.00 40.33 S ATOM 0 H CYS B 130 -1.946 3.747 4.264 1.00 72.55 H new ATOM 0 HA CYS B 130 -4.678 3.258 5.303 1.00 21.25 H new ATOM 0 HB2 CYS B 130 -4.585 5.561 6.147 1.00 11.42 H new ATOM 0 HB3 CYS B 130 -3.703 4.318 7.014 1.00 11.42 H new ATOM 938 N CYS B 131 -5.754 4.592 3.528 1.00 60.50 N ATOM 939 CA CYS B 131 -6.304 4.948 2.265 1.00 41.54 C ATOM 940 C CYS B 131 -7.587 5.736 2.413 1.00 21.24 C ATOM 941 O CYS B 131 -8.408 5.464 3.297 1.00 54.52 O ATOM 942 CB CYS B 131 -6.563 3.660 1.482 1.00 62.31 C ATOM 943 SG CYS B 131 -6.914 3.893 -0.276 1.00 43.24 S ATOM 0 H CYS B 131 -6.431 4.380 4.261 1.00 60.50 H new ATOM 0 HA CYS B 131 -5.598 5.588 1.735 1.00 41.54 H new ATOM 0 HB2 CYS B 131 -5.693 3.011 1.581 1.00 62.31 H new ATOM 0 HB3 CYS B 131 -7.403 3.137 1.939 1.00 62.31 H new ATOM 948 N ARG B 132 -7.755 6.697 1.548 1.00 52.41 N ATOM 949 CA ARG B 132 -8.927 7.520 1.523 1.00 25.31 C ATOM 950 C ARG B 132 -9.855 7.069 0.400 1.00 71.31 C ATOM 951 O ARG B 132 -9.526 7.266 -0.790 1.00 37.51 O ATOM 952 CB ARG B 132 -8.570 9.025 1.437 1.00 54.13 C ATOM 953 CG ARG B 132 -7.672 9.407 0.271 1.00 54.23 C ATOM 954 CD ARG B 132 -7.378 10.899 0.247 1.00 12.32 C ATOM 955 NE ARG B 132 -8.596 11.696 0.072 1.00 50.11 N ATOM 956 CZ ARG B 132 -8.661 13.036 0.118 1.00 13.11 C ATOM 957 NH1 ARG B 132 -7.565 13.761 0.316 1.00 71.30 N ATOM 958 NH2 ARG B 132 -9.823 13.639 -0.050 1.00 52.31 N ATOM 959 OXT ARG B 132 -10.931 6.517 0.704 1.00 37.51 O ATOM 0 H ARG B 132 -7.070 6.932 0.830 1.00 52.41 H new ATOM 0 HA ARG B 132 -9.462 7.397 2.465 1.00 25.31 H new ATOM 0 HB2 ARG B 132 -9.494 9.599 1.367 1.00 54.13 H new ATOM 0 HB3 ARG B 132 -8.080 9.320 2.365 1.00 54.13 H new ATOM 0 HG2 ARG B 132 -6.735 8.853 0.338 1.00 54.23 H new ATOM 0 HG3 ARG B 132 -8.149 9.116 -0.665 1.00 54.23 H new ATOM 0 HD2 ARG B 132 -6.887 11.187 1.177 1.00 12.32 H new ATOM 0 HD3 ARG B 132 -6.682 11.118 -0.562 1.00 12.32 H new ATOM 0 HE ARG B 132 -9.465 11.191 -0.099 1.00 50.11 H new ATOM 0 HH11 ARG B 132 -6.663 13.300 0.435 1.00 71.30 H new ATOM 0 HH12 ARG B 132 -7.626 14.779 0.349 1.00 71.30 H new ATOM 0 HH21 ARG B 132 -10.665 13.087 -0.214 1.00 52.31 H new ATOM 0 HH22 ARG B 132 -9.879 14.657 -0.016 1.00 52.31 H new