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+ 142:sc= 0.0816 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -138:sc= 1.2 USER MOD Single : A 17 SER OG : rot 175:sc= 1.18 USER MOD Single : A 23 SER OG : rot 15:sc= 0.76 USER MOD Single : A 27 TYR OH : rot -30:sc= 0.269 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 30:sc= 0 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.0359 USER MOD Single : B 115 SER OG : rot -140:sc= 0.235 USER MOD Single : B 117 SER OG : rot 154:sc= 1.45 USER MOD Single : B 123 SER OG : rot 18:sc= 0.946 USER MOD Single : B 127 TYR OH : rot 173:sc= -0.127 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.512 -0.278 4.904 1.00 34.30 N ATOM 2 CA ALA A 1 -10.799 -0.450 3.646 1.00 61.31 C ATOM 3 C ALA A 1 -9.932 -1.685 3.734 1.00 20.25 C ATOM 4 O ALA A 1 -9.398 -1.989 4.790 1.00 60.12 O ATOM 5 CB ALA A 1 -9.930 0.771 3.355 1.00 74.31 C ATOM 0 H1 ALA A 1 -11.565 0.734 5.138 1.00 34.30 H new ATOM 0 H2 ALA A 1 -12.474 -0.663 4.813 1.00 34.30 H new ATOM 0 H3 ALA A 1 -11.007 -0.782 5.661 1.00 34.30 H new ATOM 0 HA ALA A 1 -11.521 -0.561 2.837 1.00 61.31 H new ATOM 0 HB1 ALA A 1 -9.404 0.627 2.411 1.00 74.31 H new ATOM 0 HB2 ALA A 1 -10.560 1.658 3.287 1.00 74.31 H new ATOM 0 HB3 ALA A 1 -9.205 0.901 4.158 1.00 74.31 H new ATOM 13 N THR A 2 -9.808 -2.407 2.648 1.00 61.20 N ATOM 14 CA THR A 2 -8.931 -3.545 2.611 1.00 65.31 C ATOM 15 C THR A 2 -7.991 -3.365 1.441 1.00 12.53 C ATOM 16 O THR A 2 -8.416 -3.432 0.288 1.00 11.02 O ATOM 17 CB THR A 2 -9.735 -4.844 2.410 1.00 13.31 C ATOM 18 OG1 THR A 2 -10.749 -4.954 3.423 1.00 42.20 O ATOM 19 CG2 THR A 2 -8.821 -6.061 2.474 1.00 15.15 C ATOM 0 H THR A 2 -10.306 -2.224 1.777 1.00 61.20 H new ATOM 0 HA THR A 2 -8.385 -3.618 3.552 1.00 65.31 H new ATOM 0 HB THR A 2 -10.202 -4.808 1.426 1.00 13.31 H new ATOM 0 HG1 THR A 2 -11.257 -5.781 3.288 1.00 42.20 H new ATOM 0 HG21 THR A 2 -9.410 -6.967 2.330 1.00 15.15 H new ATOM 0 HG22 THR A 2 -8.066 -5.991 1.691 1.00 15.15 H new ATOM 0 HG23 THR A 2 -8.332 -6.098 3.447 1.00 15.15 H new ATOM 27 N CYS A 3 -6.738 -3.159 1.716 1.00 61.21 N ATOM 28 CA CYS A 3 -5.784 -2.895 0.672 1.00 14.21 C ATOM 29 C CYS A 3 -4.609 -3.856 0.861 1.00 74.34 C ATOM 30 O CYS A 3 -4.478 -4.459 1.928 1.00 73.31 O ATOM 31 CB CYS A 3 -5.280 -1.433 0.764 1.00 74.14 C ATOM 32 SG CYS A 3 -6.561 -0.084 0.945 1.00 1.44 S ATOM 0 H CYS A 3 -6.348 -3.168 2.658 1.00 61.21 H new ATOM 0 HA CYS A 3 -6.247 -3.037 -0.305 1.00 14.21 H new ATOM 0 HB2 CYS A 3 -4.599 -1.365 1.613 1.00 74.14 H new ATOM 0 HB3 CYS A 3 -4.695 -1.223 -0.131 1.00 74.14 H new ATOM 37 N TYR A 4 -3.763 -3.992 -0.144 1.00 4.13 N ATOM 38 CA TYR A 4 -2.625 -4.891 -0.074 1.00 50.43 C ATOM 39 C TYR A 4 -1.530 -4.473 -1.035 1.00 31.02 C ATOM 40 O TYR A 4 -1.808 -3.862 -2.077 1.00 51.11 O ATOM 41 CB TYR A 4 -3.025 -6.382 -0.225 1.00 42.12 C ATOM 42 CG TYR A 4 -3.923 -6.734 -1.408 1.00 34.45 C ATOM 43 CD1 TYR A 4 -3.421 -6.849 -2.696 1.00 23.35 C ATOM 44 CD2 TYR A 4 -5.277 -6.995 -1.210 1.00 41.40 C ATOM 45 CE1 TYR A 4 -4.239 -7.213 -3.752 1.00 31.41 C ATOM 46 CE2 TYR A 4 -6.100 -7.350 -2.262 1.00 74.24 C ATOM 47 CZ TYR A 4 -5.575 -7.461 -3.531 1.00 11.03 C ATOM 48 OH TYR A 4 -6.391 -7.844 -4.587 1.00 41.05 O ATOM 0 H TYR A 4 -3.844 -3.486 -1.026 1.00 4.13 H new ATOM 0 HA TYR A 4 -2.213 -4.805 0.932 1.00 50.43 H new ATOM 0 HB2 TYR A 4 -2.112 -6.973 -0.303 1.00 42.12 H new ATOM 0 HB3 TYR A 4 -3.529 -6.693 0.690 1.00 42.12 H new ATOM 0 HD1 TYR A 4 -2.375 -6.651 -2.878 1.00 23.35 H new ATOM 0 HD2 TYR A 4 -5.691 -6.918 -0.216 1.00 41.40 H new ATOM 0 HE1 TYR A 4 -3.830 -7.302 -4.747 1.00 31.41 H new ATOM 0 HE2 TYR A 4 -7.149 -7.539 -2.090 1.00 74.24 H new ATOM 0 HH TYR A 4 -7.305 -7.981 -4.261 1.00 41.05 H new ATOM 58 N CYS A 5 -0.304 -4.786 -0.678 1.00 41.23 N ATOM 59 CA CYS A 5 0.856 -4.370 -1.435 1.00 61.35 C ATOM 60 C CYS A 5 1.284 -5.484 -2.389 1.00 32.32 C ATOM 61 O CYS A 5 1.577 -6.596 -1.946 1.00 52.15 O ATOM 62 CB CYS A 5 2.020 -4.106 -0.471 1.00 33.23 C ATOM 63 SG CYS A 5 1.598 -3.080 0.959 1.00 21.24 S ATOM 0 H CYS A 5 -0.083 -5.339 0.150 1.00 41.23 H new ATOM 0 HA CYS A 5 0.604 -3.470 -1.997 1.00 61.35 H new ATOM 0 HB2 CYS A 5 2.403 -5.062 -0.115 1.00 33.23 H new ATOM 0 HB3 CYS A 5 2.828 -3.624 -1.021 1.00 33.23 H new ATOM 68 N ARG A 6 1.312 -5.208 -3.676 1.00 23.14 N ATOM 69 CA ARG A 6 1.801 -6.180 -4.649 1.00 13.43 C ATOM 70 C ARG A 6 2.564 -5.484 -5.739 1.00 70.20 C ATOM 71 O ARG A 6 2.339 -4.332 -5.999 1.00 35.23 O ATOM 72 CB ARG A 6 0.690 -7.027 -5.252 1.00 51.25 C ATOM 73 CG ARG A 6 -0.416 -6.249 -5.940 1.00 31.02 C ATOM 74 CD ARG A 6 -1.351 -7.196 -6.648 1.00 53.41 C ATOM 75 NE ARG A 6 -1.877 -8.225 -5.749 1.00 73.04 N ATOM 76 CZ ARG A 6 -2.542 -9.322 -6.130 1.00 62.32 C ATOM 77 NH1 ARG A 6 -2.728 -9.595 -7.422 1.00 32.13 N ATOM 78 NH2 ARG A 6 -2.980 -10.164 -5.213 1.00 60.32 N ATOM 0 H ARG A 6 1.004 -4.323 -4.078 1.00 23.14 H new ATOM 0 HA ARG A 6 2.461 -6.859 -4.109 1.00 13.43 H new ATOM 0 HB2 ARG A 6 1.131 -7.715 -5.973 1.00 51.25 H new ATOM 0 HB3 ARG A 6 0.248 -7.634 -4.462 1.00 51.25 H new ATOM 0 HG2 ARG A 6 -0.968 -5.661 -5.207 1.00 31.02 H new ATOM 0 HG3 ARG A 6 0.013 -5.547 -6.655 1.00 31.02 H new ATOM 0 HD2 ARG A 6 -2.179 -6.633 -7.078 1.00 53.41 H new ATOM 0 HD3 ARG A 6 -0.826 -7.672 -7.476 1.00 53.41 H new ATOM 0 HE ARG A 6 -1.724 -8.095 -4.749 1.00 73.04 H new ATOM 0 HH11 ARG A 6 -2.361 -8.964 -8.135 1.00 32.13 H new ATOM 0 HH12 ARG A 6 -3.237 -10.435 -7.698 1.00 32.13 H new ATOM 0 HH21 ARG A 6 -2.811 -9.976 -4.225 1.00 60.32 H new ATOM 0 HH22 ARG A 6 -3.488 -11.003 -5.492 1.00 60.32 H new ATOM 92 N THR A 7 3.440 -6.187 -6.385 1.00 72.40 N ATOM 93 CA THR A 7 4.277 -5.599 -7.404 1.00 60.41 C ATOM 94 C THR A 7 3.674 -5.713 -8.803 1.00 62.10 C ATOM 95 O THR A 7 4.323 -5.375 -9.802 1.00 0.41 O ATOM 96 CB THR A 7 5.657 -6.242 -7.358 1.00 4.11 C ATOM 97 OG1 THR A 7 5.516 -7.671 -7.353 1.00 22.52 O ATOM 98 CG2 THR A 7 6.388 -5.810 -6.118 1.00 41.50 C ATOM 0 H THR A 7 3.601 -7.182 -6.228 1.00 72.40 H new ATOM 0 HA THR A 7 4.358 -4.533 -7.192 1.00 60.41 H new ATOM 0 HB THR A 7 6.225 -5.929 -8.234 1.00 4.11 H new ATOM 0 HG1 THR A 7 6.403 -8.087 -7.325 1.00 22.52 H new ATOM 0 HG21 THR A 7 7.373 -6.276 -6.096 1.00 41.50 H new ATOM 0 HG22 THR A 7 6.499 -4.726 -6.120 1.00 41.50 H new ATOM 0 HG23 THR A 7 5.822 -6.115 -5.237 1.00 41.50 H new ATOM 106 N GLY A 8 2.436 -6.137 -8.874 1.00 34.51 N ATOM 107 CA GLY A 8 1.808 -6.311 -10.143 1.00 31.24 C ATOM 108 C GLY A 8 0.381 -5.845 -10.150 1.00 64.31 C ATOM 109 O GLY A 8 0.017 -4.907 -9.430 1.00 23.14 O ATOM 0 H GLY A 8 1.853 -6.365 -8.068 1.00 34.51 H new ATOM 0 HA2 GLY A 8 2.369 -5.763 -10.900 1.00 31.24 H new ATOM 0 HA3 GLY A 8 1.844 -7.365 -10.420 1.00 31.24 H new ATOM 113 N ARG A 9 -0.423 -6.515 -10.925 1.00 71.11 N ATOM 114 CA ARG A 9 -1.820 -6.185 -11.097 1.00 34.35 C ATOM 115 C ARG A 9 -2.668 -7.074 -10.202 1.00 4.25 C ATOM 116 O ARG A 9 -2.151 -7.993 -9.570 1.00 5.13 O ATOM 117 CB ARG A 9 -2.211 -6.365 -12.571 1.00 11.44 C ATOM 118 CG ARG A 9 -1.900 -7.751 -13.116 1.00 43.55 C ATOM 119 CD ARG A 9 -2.229 -7.868 -14.590 1.00 42.54 C ATOM 120 NE ARG A 9 -1.864 -9.183 -15.135 1.00 71.34 N ATOM 121 CZ ARG A 9 -1.975 -9.544 -16.423 1.00 73.54 C ATOM 122 NH1 ARG A 9 -2.468 -8.695 -17.319 1.00 44.23 N ATOM 123 NH2 ARG A 9 -1.591 -10.756 -16.807 1.00 32.31 N ATOM 0 H ARG A 9 -0.125 -7.324 -11.469 1.00 71.11 H new ATOM 0 HA ARG A 9 -1.992 -5.146 -10.815 1.00 34.35 H new ATOM 0 HB2 ARG A 9 -3.278 -6.170 -12.682 1.00 11.44 H new ATOM 0 HB3 ARG A 9 -1.687 -5.621 -13.171 1.00 11.44 H new ATOM 0 HG2 ARG A 9 -0.844 -7.973 -12.962 1.00 43.55 H new ATOM 0 HG3 ARG A 9 -2.467 -8.496 -12.558 1.00 43.55 H new ATOM 0 HD2 ARG A 9 -3.296 -7.698 -14.738 1.00 42.54 H new ATOM 0 HD3 ARG A 9 -1.703 -7.089 -15.141 1.00 42.54 H new ATOM 0 HE ARG A 9 -1.497 -9.876 -14.483 1.00 71.34 H new ATOM 0 HH11 ARG A 9 -2.765 -7.763 -17.029 1.00 44.23 H new ATOM 0 HH12 ARG A 9 -2.550 -8.975 -18.296 1.00 44.23 H new ATOM 0 HH21 ARG A 9 -1.212 -11.411 -16.123 1.00 32.31 H new ATOM 0 HH22 ARG A 9 -1.675 -11.031 -17.786 1.00 32.31 H new ATOM 137 N CYS A 10 -3.944 -6.820 -10.134 1.00 65.45 N ATOM 138 CA CYS A 10 -4.808 -7.612 -9.282 1.00 22.35 C ATOM 139 C CYS A 10 -6.153 -7.804 -9.922 1.00 33.12 C ATOM 140 O CYS A 10 -6.532 -7.033 -10.827 1.00 11.44 O ATOM 141 CB CYS A 10 -4.930 -6.982 -7.880 1.00 54.43 C ATOM 142 SG CYS A 10 -5.381 -5.237 -7.880 1.00 22.22 S ATOM 0 H CYS A 10 -4.414 -6.077 -10.652 1.00 65.45 H new ATOM 0 HA CYS A 10 -4.358 -8.597 -9.157 1.00 22.35 H new ATOM 0 HB2 CYS A 10 -5.675 -7.537 -7.310 1.00 54.43 H new ATOM 0 HB3 CYS A 10 -3.979 -7.098 -7.359 1.00 54.43 H new ATOM 147 N ALA A 11 -6.875 -8.815 -9.471 1.00 72.34 N ATOM 148 CA ALA A 11 -8.172 -9.132 -10.012 1.00 45.54 C ATOM 149 C ALA A 11 -9.214 -8.125 -9.561 1.00 52.21 C ATOM 150 O ALA A 11 -9.870 -8.287 -8.525 1.00 51.35 O ATOM 151 CB ALA A 11 -8.578 -10.553 -9.676 1.00 32.12 C ATOM 0 H ALA A 11 -6.573 -9.435 -8.720 1.00 72.34 H new ATOM 0 HA ALA A 11 -8.106 -9.066 -11.098 1.00 45.54 H new ATOM 0 HB1 ALA A 11 -9.561 -10.760 -10.099 1.00 32.12 H new ATOM 0 HB2 ALA A 11 -7.850 -11.248 -10.094 1.00 32.12 H new ATOM 0 HB3 ALA A 11 -8.616 -10.674 -8.593 1.00 32.12 H new ATOM 157 N THR A 12 -9.286 -7.068 -10.320 1.00 4.54 N ATOM 158 CA THR A 12 -10.177 -5.956 -10.133 1.00 34.04 C ATOM 159 C THR A 12 -9.782 -4.891 -11.156 1.00 13.01 C ATOM 160 O THR A 12 -10.636 -4.297 -11.800 1.00 30.12 O ATOM 161 CB THR A 12 -10.156 -5.372 -8.654 1.00 42.34 C ATOM 162 OG1 THR A 12 -11.067 -4.277 -8.524 1.00 63.15 O ATOM 163 CG2 THR A 12 -8.768 -4.923 -8.214 1.00 74.51 C ATOM 0 H THR A 12 -8.687 -6.952 -11.137 1.00 4.54 H new ATOM 0 HA THR A 12 -11.204 -6.290 -10.283 1.00 34.04 H new ATOM 0 HB THR A 12 -10.464 -6.191 -8.004 1.00 42.34 H new ATOM 0 HG1 THR A 12 -11.038 -3.935 -7.606 1.00 63.15 H new ATOM 0 HG21 THR A 12 -8.817 -4.534 -7.197 1.00 74.51 H new ATOM 0 HG22 THR A 12 -8.084 -5.771 -8.246 1.00 74.51 H new ATOM 0 HG23 THR A 12 -8.409 -4.142 -8.884 1.00 74.51 H new ATOM 171 N ARG A 13 -8.444 -4.728 -11.330 1.00 41.41 N ATOM 172 CA ARG A 13 -7.827 -3.801 -12.287 1.00 64.21 C ATOM 173 C ARG A 13 -8.220 -2.330 -12.140 1.00 15.33 C ATOM 174 O ARG A 13 -9.387 -1.973 -12.021 1.00 61.11 O ATOM 175 CB ARG A 13 -7.991 -4.258 -13.728 1.00 33.10 C ATOM 176 CG ARG A 13 -7.181 -5.478 -14.117 1.00 1.40 C ATOM 177 CD ARG A 13 -5.680 -5.214 -13.988 1.00 71.31 C ATOM 178 NE ARG A 13 -5.252 -3.983 -14.711 1.00 3.40 N ATOM 179 CZ ARG A 13 -4.115 -3.847 -15.416 1.00 12.24 C ATOM 180 NH1 ARG A 13 -3.391 -4.902 -15.729 1.00 52.12 N ATOM 181 NH2 ARG A 13 -3.762 -2.654 -15.860 1.00 40.25 N ATOM 0 H ARG A 13 -7.757 -5.255 -10.791 1.00 41.41 H new ATOM 0 HA ARG A 13 -6.771 -3.841 -12.018 1.00 64.21 H new ATOM 0 HB2 ARG A 13 -9.045 -4.470 -13.907 1.00 33.10 H new ATOM 0 HB3 ARG A 13 -7.715 -3.434 -14.387 1.00 33.10 H new ATOM 0 HG2 ARG A 13 -7.460 -6.319 -13.483 1.00 1.40 H new ATOM 0 HG3 ARG A 13 -7.416 -5.761 -15.143 1.00 1.40 H new ATOM 0 HD2 ARG A 13 -5.420 -5.121 -12.934 1.00 71.31 H new ATOM 0 HD3 ARG A 13 -5.129 -6.070 -14.378 1.00 71.31 H new ATOM 0 HE ARG A 13 -5.874 -3.176 -14.667 1.00 3.40 H new ATOM 0 HH11 ARG A 13 -3.691 -5.832 -15.436 1.00 52.12 H new ATOM 0 HH12 ARG A 13 -2.530 -4.789 -16.264 1.00 52.12 H new ATOM 0 HH21 ARG A 13 -4.351 -1.843 -15.667 1.00 40.25 H new ATOM 0 HH22 ARG A 13 -2.901 -2.543 -16.395 1.00 40.25 H new ATOM 195 N GLU A 14 -7.199 -1.479 -12.145 1.00 34.21 N ATOM 196 CA GLU A 14 -7.366 -0.028 -12.108 1.00 33.41 C ATOM 197 C GLU A 14 -7.885 0.495 -10.777 1.00 43.33 C ATOM 198 O GLU A 14 -8.148 1.687 -10.627 1.00 21.10 O ATOM 199 CB GLU A 14 -8.164 0.501 -13.317 1.00 42.41 C ATOM 200 CG GLU A 14 -7.368 0.565 -14.634 1.00 71.13 C ATOM 201 CD GLU A 14 -6.756 -0.749 -15.076 1.00 15.31 C ATOM 202 OE1 GLU A 14 -7.414 -1.513 -15.811 1.00 71.23 O ATOM 203 OE2 GLU A 14 -5.588 -1.025 -14.710 1.00 61.45 O ATOM 0 H GLU A 14 -6.224 -1.778 -12.175 1.00 34.21 H new ATOM 0 HA GLU A 14 -6.361 0.385 -12.197 1.00 33.41 H new ATOM 0 HB2 GLU A 14 -9.036 -0.135 -13.466 1.00 42.41 H new ATOM 0 HB3 GLU A 14 -8.534 1.499 -13.083 1.00 42.41 H new ATOM 0 HG2 GLU A 14 -8.028 0.925 -15.423 1.00 71.13 H new ATOM 0 HG3 GLU A 14 -6.572 1.301 -14.524 1.00 71.13 H new ATOM 210 N SER A 15 -7.966 -0.385 -9.799 1.00 52.42 N ATOM 211 CA SER A 15 -8.316 0.002 -8.448 1.00 44.33 C ATOM 212 C SER A 15 -6.988 0.249 -7.694 1.00 64.15 C ATOM 213 O SER A 15 -6.891 0.150 -6.462 1.00 2.25 O ATOM 214 CB SER A 15 -9.163 -1.100 -7.775 1.00 20.32 C ATOM 215 OG SER A 15 -9.681 -0.663 -6.518 1.00 54.24 O ATOM 0 H SER A 15 -7.792 -1.383 -9.918 1.00 52.42 H new ATOM 0 HA SER A 15 -8.924 0.907 -8.437 1.00 44.33 H new ATOM 0 HB2 SER A 15 -9.986 -1.381 -8.432 1.00 20.32 H new ATOM 0 HB3 SER A 15 -8.553 -1.992 -7.629 1.00 20.32 H new ATOM 0 HG SER A 15 -9.608 -1.389 -5.864 1.00 54.24 H new ATOM 221 N LEU A 16 -5.975 0.599 -8.484 1.00 24.43 N ATOM 222 CA LEU A 16 -4.667 0.949 -8.011 1.00 11.45 C ATOM 223 C LEU A 16 -4.803 2.361 -7.515 1.00 74.04 C ATOM 224 O LEU A 16 -5.254 3.250 -8.245 1.00 40.21 O ATOM 225 CB LEU A 16 -3.662 0.831 -9.201 1.00 53.03 C ATOM 226 CG LEU A 16 -2.135 1.065 -8.996 1.00 10.54 C ATOM 227 CD1 LEU A 16 -1.445 0.840 -10.317 1.00 2.21 C ATOM 228 CD2 LEU A 16 -1.822 2.476 -8.521 1.00 21.10 C ATOM 0 H LEU A 16 -6.060 0.644 -9.499 1.00 24.43 H new ATOM 0 HA LEU A 16 -4.293 0.303 -7.217 1.00 11.45 H new ATOM 0 HB2 LEU A 16 -3.777 -0.170 -9.617 1.00 53.03 H new ATOM 0 HB3 LEU A 16 -3.991 1.534 -9.966 1.00 53.03 H new ATOM 0 HG LEU A 16 -1.786 0.373 -8.229 1.00 10.54 H new ATOM 0 HD11 LEU A 16 -0.373 0.998 -10.199 1.00 2.21 H new ATOM 0 HD12 LEU A 16 -1.626 -0.181 -10.653 1.00 2.21 H new ATOM 0 HD13 LEU A 16 -1.836 1.540 -11.056 1.00 2.21 H new ATOM 0 HD21 LEU A 16 -0.745 2.587 -8.394 1.00 21.10 H new ATOM 0 HD22 LEU A 16 -2.176 3.195 -9.259 1.00 21.10 H new ATOM 0 HD23 LEU A 16 -2.320 2.658 -7.569 1.00 21.10 H new ATOM 240 N SER A 17 -4.453 2.550 -6.308 1.00 24.30 N ATOM 241 CA SER A 17 -4.677 3.789 -5.645 1.00 71.11 C ATOM 242 C SER A 17 -3.388 4.451 -5.193 1.00 14.41 C ATOM 243 O SER A 17 -3.394 5.598 -4.721 1.00 74.23 O ATOM 244 CB SER A 17 -5.557 3.488 -4.475 1.00 65.04 C ATOM 245 OG SER A 17 -4.997 2.434 -3.715 1.00 24.51 O ATOM 0 H SER A 17 -3.994 1.844 -5.733 1.00 24.30 H new ATOM 0 HA SER A 17 -5.143 4.498 -6.330 1.00 71.11 H new ATOM 0 HB2 SER A 17 -5.669 4.377 -3.854 1.00 65.04 H new ATOM 0 HB3 SER A 17 -6.554 3.211 -4.819 1.00 65.04 H new ATOM 0 HG SER A 17 -5.531 2.295 -2.905 1.00 24.51 H new ATOM 251 N GLY A 18 -2.304 3.743 -5.309 1.00 31.45 N ATOM 252 CA GLY A 18 -1.051 4.271 -4.903 1.00 43.04 C ATOM 253 C GLY A 18 0.049 3.331 -5.232 1.00 42.12 C ATOM 254 O GLY A 18 -0.206 2.167 -5.549 1.00 54.23 O ATOM 0 H GLY A 18 -2.270 2.795 -5.684 1.00 31.45 H new ATOM 0 HA2 GLY A 18 -0.878 5.228 -5.396 1.00 43.04 H new ATOM 0 HA3 GLY A 18 -1.063 4.463 -3.830 1.00 43.04 H new ATOM 258 N VAL A 19 1.249 3.821 -5.203 1.00 51.11 N ATOM 259 CA VAL A 19 2.424 3.018 -5.442 1.00 43.42 C ATOM 260 C VAL A 19 3.504 3.347 -4.446 1.00 63.41 C ATOM 261 O VAL A 19 3.539 4.449 -3.885 1.00 2.23 O ATOM 262 CB VAL A 19 3.011 3.173 -6.878 1.00 32.13 C ATOM 263 CG1 VAL A 19 2.150 2.492 -7.926 1.00 41.05 C ATOM 264 CG2 VAL A 19 3.199 4.638 -7.228 1.00 33.24 C ATOM 0 H VAL A 19 1.451 4.802 -5.011 1.00 51.11 H new ATOM 0 HA VAL A 19 2.094 1.985 -5.331 1.00 43.42 H new ATOM 0 HB VAL A 19 3.983 2.679 -6.878 1.00 32.13 H new ATOM 0 HG11 VAL A 19 2.599 2.627 -8.910 1.00 41.05 H new ATOM 0 HG12 VAL A 19 2.079 1.427 -7.703 1.00 41.05 H new ATOM 0 HG13 VAL A 19 1.153 2.932 -7.919 1.00 41.05 H new ATOM 0 HG21 VAL A 19 3.610 4.722 -8.234 1.00 33.24 H new ATOM 0 HG22 VAL A 19 2.237 5.149 -7.185 1.00 33.24 H new ATOM 0 HG23 VAL A 19 3.886 5.097 -6.517 1.00 33.24 H new ATOM 274 N CYS A 20 4.349 2.411 -4.228 1.00 23.23 N ATOM 275 CA CYS A 20 5.485 2.561 -3.374 1.00 24.33 C ATOM 276 C CYS A 20 6.608 1.719 -3.862 1.00 21.52 C ATOM 277 O CYS A 20 6.520 0.514 -3.907 1.00 12.51 O ATOM 278 CB CYS A 20 5.175 2.304 -1.872 1.00 31.25 C ATOM 279 SG CYS A 20 4.217 0.824 -1.457 1.00 2.51 S ATOM 0 H CYS A 20 4.274 1.485 -4.649 1.00 23.23 H new ATOM 0 HA CYS A 20 5.783 3.608 -3.424 1.00 24.33 H new ATOM 0 HB2 CYS A 20 6.123 2.252 -1.337 1.00 31.25 H new ATOM 0 HB3 CYS A 20 4.639 3.171 -1.486 1.00 31.25 H new ATOM 284 N GLU A 21 7.650 2.344 -4.248 1.00 70.02 N ATOM 285 CA GLU A 21 8.771 1.647 -4.719 1.00 42.31 C ATOM 286 C GLU A 21 9.727 1.520 -3.597 1.00 11.12 C ATOM 287 O GLU A 21 10.122 2.512 -2.960 1.00 43.05 O ATOM 288 CB GLU A 21 9.334 2.329 -5.970 1.00 32.01 C ATOM 289 CG GLU A 21 10.591 1.702 -6.579 1.00 34.23 C ATOM 290 CD GLU A 21 11.869 2.117 -5.891 1.00 54.43 C ATOM 291 OE1 GLU A 21 12.394 3.192 -6.228 1.00 1.52 O ATOM 292 OE2 GLU A 21 12.358 1.401 -5.007 1.00 3.41 O ATOM 0 H GLU A 21 7.747 3.359 -4.245 1.00 70.02 H new ATOM 0 HA GLU A 21 8.519 0.638 -5.046 1.00 42.31 H new ATOM 0 HB2 GLU A 21 8.555 2.342 -6.732 1.00 32.01 H new ATOM 0 HB3 GLU A 21 9.555 3.367 -5.723 1.00 32.01 H new ATOM 0 HG2 GLU A 21 10.502 0.616 -6.537 1.00 34.23 H new ATOM 0 HG3 GLU A 21 10.650 1.977 -7.632 1.00 34.23 H new ATOM 299 N ILE A 22 10.059 0.306 -3.319 1.00 24.15 N ATOM 300 CA ILE A 22 10.825 -0.026 -2.178 1.00 43.54 C ATOM 301 C ILE A 22 11.970 -0.903 -2.604 1.00 23.35 C ATOM 302 O ILE A 22 11.768 -1.956 -3.218 1.00 13.12 O ATOM 303 CB ILE A 22 9.952 -0.783 -1.154 1.00 11.35 C ATOM 304 CG1 ILE A 22 8.642 -0.007 -0.914 1.00 51.15 C ATOM 305 CG2 ILE A 22 10.720 -0.961 0.150 1.00 4.52 C ATOM 306 CD1 ILE A 22 7.665 -0.734 -0.075 1.00 14.22 C ATOM 0 H ILE A 22 9.798 -0.496 -3.893 1.00 24.15 H new ATOM 0 HA ILE A 22 11.201 0.886 -1.714 1.00 43.54 H new ATOM 0 HB ILE A 22 9.705 -1.770 -1.546 1.00 11.35 H new ATOM 0 HG12 ILE A 22 8.876 0.946 -0.440 1.00 51.15 H new ATOM 0 HG13 ILE A 22 8.183 0.220 -1.876 1.00 51.15 H new ATOM 0 HG21 ILE A 22 10.098 -1.496 0.868 1.00 4.52 H new ATOM 0 HG22 ILE A 22 11.630 -1.531 -0.038 1.00 4.52 H new ATOM 0 HG23 ILE A 22 10.982 0.017 0.554 1.00 4.52 H new ATOM 0 HD11 ILE A 22 6.769 -0.126 0.050 1.00 14.22 H new ATOM 0 HD12 ILE A 22 7.400 -1.675 -0.557 1.00 14.22 H new ATOM 0 HD13 ILE A 22 8.104 -0.938 0.901 1.00 14.22 H new ATOM 318 N SER A 23 13.155 -0.459 -2.286 1.00 51.01 N ATOM 319 CA SER A 23 14.429 -1.130 -2.606 1.00 43.34 C ATOM 320 C SER A 23 14.562 -1.524 -4.104 1.00 22.14 C ATOM 321 O SER A 23 15.248 -2.494 -4.447 1.00 34.31 O ATOM 322 CB SER A 23 14.653 -2.348 -1.665 1.00 4.33 C ATOM 323 OG SER A 23 13.576 -3.281 -1.720 1.00 44.03 O ATOM 0 H SER A 23 13.287 0.414 -1.776 1.00 51.01 H new ATOM 0 HA SER A 23 15.222 -0.403 -2.429 1.00 43.34 H new ATOM 0 HB2 SER A 23 15.580 -2.851 -1.940 1.00 4.33 H new ATOM 0 HB3 SER A 23 14.773 -1.995 -0.641 1.00 4.33 H new ATOM 0 HG SER A 23 13.022 -3.095 -2.507 1.00 44.03 H new ATOM 329 N GLY A 24 13.968 -0.733 -4.986 1.00 30.11 N ATOM 330 CA GLY A 24 14.083 -0.979 -6.409 1.00 74.40 C ATOM 331 C GLY A 24 12.927 -1.777 -6.971 1.00 53.32 C ATOM 332 O GLY A 24 12.884 -2.057 -8.171 1.00 34.25 O ATOM 0 H GLY A 24 13.405 0.081 -4.739 1.00 30.11 H new ATOM 0 HA2 GLY A 24 14.146 -0.025 -6.932 1.00 74.40 H new ATOM 0 HA3 GLY A 24 15.013 -1.512 -6.605 1.00 74.40 H new ATOM 336 N ARG A 25 11.997 -2.148 -6.131 1.00 14.22 N ATOM 337 CA ARG A 25 10.865 -2.930 -6.557 1.00 52.32 C ATOM 338 C ARG A 25 9.611 -2.061 -6.418 1.00 72.14 C ATOM 339 O ARG A 25 9.433 -1.403 -5.392 1.00 13.41 O ATOM 340 CB ARG A 25 10.775 -4.170 -5.670 1.00 2.32 C ATOM 341 CG ARG A 25 9.922 -5.271 -6.226 1.00 34.41 C ATOM 342 CD ARG A 25 9.905 -6.477 -5.294 1.00 41.41 C ATOM 343 NE ARG A 25 9.232 -7.636 -5.901 1.00 20.21 N ATOM 344 CZ ARG A 25 8.498 -8.543 -5.245 1.00 71.32 C ATOM 345 NH1 ARG A 25 8.220 -8.383 -3.953 1.00 33.53 N ATOM 346 NH2 ARG A 25 8.018 -9.597 -5.893 1.00 41.12 N ATOM 0 H ARG A 25 12.002 -1.918 -5.137 1.00 14.22 H new ATOM 0 HA ARG A 25 10.963 -3.250 -7.594 1.00 52.32 H new ATOM 0 HB2 ARG A 25 11.781 -4.556 -5.503 1.00 2.32 H new ATOM 0 HB3 ARG A 25 10.380 -3.878 -4.697 1.00 2.32 H new ATOM 0 HG2 ARG A 25 8.905 -4.908 -6.374 1.00 34.41 H new ATOM 0 HG3 ARG A 25 10.300 -5.569 -7.204 1.00 34.41 H new ATOM 0 HD2 ARG A 25 10.928 -6.748 -5.034 1.00 41.41 H new ATOM 0 HD3 ARG A 25 9.400 -6.210 -4.366 1.00 41.41 H new ATOM 0 HE ARG A 25 9.333 -7.759 -6.908 1.00 20.21 H new ATOM 0 HH11 ARG A 25 8.567 -7.564 -3.454 1.00 33.53 H new ATOM 0 HH12 ARG A 25 7.660 -9.080 -3.462 1.00 33.53 H new ATOM 0 HH21 ARG A 25 8.209 -9.714 -6.888 1.00 41.12 H new ATOM 0 HH22 ARG A 25 7.458 -10.290 -5.396 1.00 41.12 H new ATOM 360 N LEU A 26 8.745 -2.054 -7.424 1.00 64.34 N ATOM 361 CA LEU A 26 7.593 -1.160 -7.398 1.00 61.20 C ATOM 362 C LEU A 26 6.397 -1.904 -6.819 1.00 70.02 C ATOM 363 O LEU A 26 5.947 -2.903 -7.381 1.00 41.32 O ATOM 364 CB LEU A 26 7.207 -0.723 -8.823 1.00 4.42 C ATOM 365 CG LEU A 26 6.558 0.666 -8.994 1.00 55.45 C ATOM 366 CD1 LEU A 26 5.538 1.000 -7.947 1.00 2.42 C ATOM 367 CD2 LEU A 26 7.585 1.755 -9.200 1.00 42.23 C ATOM 0 H LEU A 26 8.815 -2.644 -8.253 1.00 64.34 H new ATOM 0 HA LEU A 26 7.855 -0.289 -6.798 1.00 61.20 H new ATOM 0 HB2 LEU A 26 8.106 -0.751 -9.438 1.00 4.42 H new ATOM 0 HB3 LEU A 26 6.520 -1.467 -9.228 1.00 4.42 H new ATOM 0 HG LEU A 26 5.982 0.607 -9.917 1.00 55.45 H new ATOM 0 HD11 LEU A 26 5.130 1.992 -8.140 1.00 2.42 H new ATOM 0 HD12 LEU A 26 4.733 0.265 -7.976 1.00 2.42 H new ATOM 0 HD13 LEU A 26 6.008 0.985 -6.964 1.00 2.42 H new ATOM 0 HD21 LEU A 26 7.080 2.714 -9.315 1.00 42.23 H new ATOM 0 HD22 LEU A 26 8.250 1.796 -8.337 1.00 42.23 H new ATOM 0 HD23 LEU A 26 8.167 1.541 -10.096 1.00 42.23 H new ATOM 379 N TYR A 27 5.901 -1.413 -5.725 1.00 63.04 N ATOM 380 CA TYR A 27 4.733 -1.947 -5.080 1.00 41.14 C ATOM 381 C TYR A 27 3.511 -1.094 -5.392 1.00 21.10 C ATOM 382 O TYR A 27 3.538 0.111 -5.261 1.00 72.42 O ATOM 383 CB TYR A 27 4.973 -2.059 -3.561 1.00 30.33 C ATOM 384 CG TYR A 27 5.919 -3.174 -3.195 1.00 1.35 C ATOM 385 CD1 TYR A 27 5.442 -4.455 -2.957 1.00 51.35 C ATOM 386 CD2 TYR A 27 7.289 -2.958 -3.108 1.00 5.23 C ATOM 387 CE1 TYR A 27 6.299 -5.490 -2.648 1.00 31.44 C ATOM 388 CE2 TYR A 27 8.153 -3.987 -2.793 1.00 72.41 C ATOM 389 CZ TYR A 27 7.651 -5.250 -2.565 1.00 54.23 C ATOM 390 OH TYR A 27 8.508 -6.286 -2.280 1.00 4.30 O ATOM 0 H TYR A 27 6.304 -0.611 -5.241 1.00 63.04 H new ATOM 0 HA TYR A 27 4.540 -2.948 -5.466 1.00 41.14 H new ATOM 0 HB2 TYR A 27 5.373 -1.115 -3.191 1.00 30.33 H new ATOM 0 HB3 TYR A 27 4.019 -2.220 -3.059 1.00 30.33 H new ATOM 0 HD1 TYR A 27 4.380 -4.645 -3.015 1.00 51.35 H new ATOM 0 HD2 TYR A 27 7.684 -1.969 -3.290 1.00 5.23 H new ATOM 0 HE1 TYR A 27 5.911 -6.483 -2.472 1.00 31.44 H new ATOM 0 HE2 TYR A 27 9.215 -3.804 -2.726 1.00 72.41 H new ATOM 0 HH TYR A 27 8.048 -6.947 -1.721 1.00 4.30 H new ATOM 400 N ARG A 28 2.479 -1.732 -5.852 1.00 63.21 N ATOM 401 CA ARG A 28 1.213 -1.098 -6.137 1.00 5.41 C ATOM 402 C ARG A 28 0.256 -1.381 -5.055 1.00 63.11 C ATOM 403 O ARG A 28 0.246 -2.486 -4.478 1.00 74.34 O ATOM 404 CB ARG A 28 0.602 -1.607 -7.429 1.00 1.43 C ATOM 405 CG ARG A 28 1.221 -1.073 -8.674 1.00 61.24 C ATOM 406 CD ARG A 28 0.705 -1.811 -9.874 1.00 31.34 C ATOM 407 NE ARG A 28 1.285 -1.314 -11.114 1.00 21.21 N ATOM 408 CZ ARG A 28 2.226 -1.946 -11.802 1.00 12.32 C ATOM 409 NH1 ARG A 28 2.869 -2.972 -11.254 1.00 41.13 N ATOM 410 NH2 ARG A 28 2.571 -1.518 -13.003 1.00 33.23 N ATOM 0 H ARG A 28 2.486 -2.733 -6.047 1.00 63.21 H new ATOM 0 HA ARG A 28 1.408 -0.029 -6.226 1.00 5.41 H new ATOM 0 HB2 ARG A 28 0.674 -2.694 -7.443 1.00 1.43 H new ATOM 0 HB3 ARG A 28 -0.459 -1.358 -7.434 1.00 1.43 H new ATOM 0 HG2 ARG A 28 1.000 -0.010 -8.770 1.00 61.24 H new ATOM 0 HG3 ARG A 28 2.305 -1.169 -8.619 1.00 61.24 H new ATOM 0 HD2 ARG A 28 0.928 -2.873 -9.770 1.00 31.34 H new ATOM 0 HD3 ARG A 28 -0.380 -1.716 -9.918 1.00 31.34 H new ATOM 0 HE ARG A 28 0.946 -0.423 -11.476 1.00 21.21 H new ATOM 0 HH11 ARG A 28 2.638 -3.271 -10.307 1.00 41.13 H new ATOM 0 HH12 ARG A 28 3.593 -3.460 -11.781 1.00 41.13 H new ATOM 0 HH21 ARG A 28 2.113 -0.699 -13.404 1.00 33.23 H new ATOM 0 HH22 ARG A 28 3.295 -2.006 -13.530 1.00 33.23 H new ATOM 424 N LEU A 29 -0.537 -0.423 -4.778 1.00 63.45 N ATOM 425 CA LEU A 29 -1.549 -0.560 -3.826 1.00 22.13 C ATOM 426 C LEU A 29 -2.842 -0.617 -4.554 1.00 60.23 C ATOM 427 O LEU A 29 -3.270 0.380 -5.140 1.00 73.42 O ATOM 428 CB LEU A 29 -1.557 0.645 -2.892 1.00 5.24 C ATOM 429 CG LEU A 29 -0.227 0.963 -2.230 1.00 41.23 C ATOM 430 CD1 LEU A 29 -0.350 2.147 -1.304 1.00 75.13 C ATOM 431 CD2 LEU A 29 0.301 -0.235 -1.494 1.00 74.23 C ATOM 0 H LEU A 29 -0.495 0.496 -5.219 1.00 63.45 H new ATOM 0 HA LEU A 29 -1.389 -1.461 -3.233 1.00 22.13 H new ATOM 0 HB2 LEU A 29 -1.881 1.519 -3.457 1.00 5.24 H new ATOM 0 HB3 LEU A 29 -2.300 0.475 -2.113 1.00 5.24 H new ATOM 0 HG LEU A 29 0.484 1.223 -3.014 1.00 41.23 H new ATOM 0 HD11 LEU A 29 0.617 2.351 -0.844 1.00 75.13 H new ATOM 0 HD12 LEU A 29 -0.674 3.020 -1.871 1.00 75.13 H new ATOM 0 HD13 LEU A 29 -1.082 1.927 -0.527 1.00 75.13 H new ATOM 0 HD21 LEU A 29 1.254 0.015 -1.028 1.00 74.23 H new ATOM 0 HD22 LEU A 29 -0.412 -0.533 -0.725 1.00 74.23 H new ATOM 0 HD23 LEU A 29 0.445 -1.058 -2.194 1.00 74.23 H new ATOM 443 N CYS A 30 -3.432 -1.754 -4.595 1.00 15.53 N ATOM 444 CA CYS A 30 -4.733 -1.851 -5.134 1.00 54.15 C ATOM 445 C CYS A 30 -5.633 -2.279 -4.030 1.00 63.31 C ATOM 446 O CYS A 30 -5.339 -3.234 -3.300 1.00 23.12 O ATOM 447 CB CYS A 30 -4.813 -2.722 -6.405 1.00 25.41 C ATOM 448 SG CYS A 30 -4.393 -4.472 -6.267 1.00 61.41 S ATOM 0 H CYS A 30 -3.033 -2.631 -4.261 1.00 15.53 H new ATOM 0 HA CYS A 30 -5.061 -0.880 -5.506 1.00 54.15 H new ATOM 0 HB2 CYS A 30 -5.829 -2.653 -6.793 1.00 25.41 H new ATOM 0 HB3 CYS A 30 -4.156 -2.280 -7.154 1.00 25.41 H new ATOM 453 N CYS A 31 -6.676 -1.558 -3.845 1.00 40.40 N ATOM 454 CA CYS A 31 -7.472 -1.751 -2.689 1.00 11.05 C ATOM 455 C CYS A 31 -8.855 -2.225 -3.081 1.00 23.32 C ATOM 456 O CYS A 31 -9.280 -2.033 -4.227 1.00 22.35 O ATOM 457 CB CYS A 31 -7.523 -0.428 -1.922 1.00 24.54 C ATOM 458 SG CYS A 31 -8.164 -0.543 -0.232 1.00 10.14 S ATOM 0 H CYS A 31 -7.000 -0.828 -4.479 1.00 40.40 H new ATOM 0 HA CYS A 31 -7.041 -2.520 -2.048 1.00 11.05 H new ATOM 0 HB2 CYS A 31 -6.518 -0.009 -1.885 1.00 24.54 H new ATOM 0 HB3 CYS A 31 -8.141 0.275 -2.481 1.00 24.54 H new ATOM 463 N ARG A 32 -9.545 -2.858 -2.161 1.00 32.23 N ATOM 464 CA ARG A 32 -10.875 -3.351 -2.435 1.00 33.12 C ATOM 465 C ARG A 32 -11.857 -2.772 -1.426 1.00 62.31 C ATOM 466 O ARG A 32 -11.450 -2.368 -0.305 1.00 43.23 O ATOM 467 CB ARG A 32 -10.908 -4.889 -2.399 1.00 13.05 C ATOM 468 CG ARG A 32 -10.711 -5.513 -1.020 1.00 13.33 C ATOM 469 CD ARG A 32 -10.642 -7.038 -1.086 1.00 10.15 C ATOM 470 NE ARG A 32 -11.763 -7.622 -1.843 1.00 1.44 N ATOM 471 CZ ARG A 32 -12.366 -8.796 -1.573 1.00 54.34 C ATOM 472 NH1 ARG A 32 -12.085 -9.466 -0.450 1.00 12.41 N ATOM 473 NH2 ARG A 32 -13.271 -9.279 -2.423 1.00 41.14 N ATOM 0 H ARG A 32 -9.208 -3.044 -1.216 1.00 32.23 H new ATOM 0 HA ARG A 32 -11.166 -3.033 -3.436 1.00 33.12 H new ATOM 0 HB2 ARG A 32 -11.865 -5.225 -2.798 1.00 13.05 H new ATOM 0 HB3 ARG A 32 -10.133 -5.268 -3.065 1.00 13.05 H new ATOM 0 HG2 ARG A 32 -9.793 -5.128 -0.575 1.00 13.33 H new ATOM 0 HG3 ARG A 32 -11.531 -5.215 -0.367 1.00 13.33 H new ATOM 0 HD2 ARG A 32 -9.701 -7.336 -1.549 1.00 10.15 H new ATOM 0 HD3 ARG A 32 -10.642 -7.442 -0.074 1.00 10.15 H new ATOM 0 HE ARG A 32 -12.113 -7.091 -2.641 1.00 1.44 H new ATOM 0 HH11 ARG A 32 -11.408 -9.089 0.213 1.00 12.41 H new ATOM 0 HH12 ARG A 32 -12.548 -10.354 -0.257 1.00 12.41 H new ATOM 0 HH21 ARG A 32 -13.502 -8.761 -3.270 1.00 41.14 H new ATOM 0 HH22 ARG A 32 -13.732 -10.167 -2.226 1.00 41.14 H new ATOM 488 N ALA B 101 -9.461 5.855 -5.632 1.00 62.12 N ATOM 489 CA ALA B 101 -8.969 5.797 -4.274 1.00 34.33 C ATOM 490 C ALA B 101 -7.537 6.290 -4.227 1.00 62.13 C ATOM 491 O ALA B 101 -6.857 6.329 -5.242 1.00 71.22 O ATOM 492 CB ALA B 101 -9.036 4.358 -3.753 1.00 53.35 C ATOM 0 HA ALA B 101 -9.591 6.433 -3.644 1.00 34.33 H new ATOM 0 HB1 ALA B 101 -8.663 4.324 -2.729 1.00 53.35 H new ATOM 0 HB2 ALA B 101 -10.069 4.011 -3.775 1.00 53.35 H new ATOM 0 HB3 ALA B 101 -8.423 3.714 -4.384 1.00 53.35 H new ATOM 498 N THR B 102 -7.087 6.675 -3.074 1.00 62.24 N ATOM 499 CA THR B 102 -5.720 7.049 -2.901 1.00 63.52 C ATOM 500 C THR B 102 -5.214 6.472 -1.602 1.00 3.33 C ATOM 501 O THR B 102 -5.662 6.850 -0.514 1.00 70.20 O ATOM 502 CB THR B 102 -5.525 8.582 -2.956 1.00 53.02 C ATOM 503 OG1 THR B 102 -5.961 9.080 -4.237 1.00 51.24 O ATOM 504 CG2 THR B 102 -4.064 8.965 -2.738 1.00 41.53 C ATOM 0 H THR B 102 -7.655 6.739 -2.229 1.00 62.24 H new ATOM 0 HA THR B 102 -5.138 6.642 -3.728 1.00 63.52 H new ATOM 0 HB THR B 102 -6.120 9.026 -2.158 1.00 53.02 H new ATOM 0 HG1 THR B 102 -5.838 10.052 -4.269 1.00 51.24 H new ATOM 0 HG21 THR B 102 -3.962 10.049 -2.783 1.00 41.53 H new ATOM 0 HG22 THR B 102 -3.737 8.610 -1.761 1.00 41.53 H new ATOM 0 HG23 THR B 102 -3.449 8.510 -3.514 1.00 41.53 H new ATOM 512 N CYS B 103 -4.308 5.547 -1.720 1.00 40.32 N ATOM 513 CA CYS B 103 -3.753 4.874 -0.585 1.00 52.14 C ATOM 514 C CYS B 103 -2.262 5.136 -0.611 1.00 41.21 C ATOM 515 O CYS B 103 -1.735 5.548 -1.651 1.00 12.42 O ATOM 516 CB CYS B 103 -4.023 3.356 -0.673 1.00 42.11 C ATOM 517 SG CYS B 103 -5.783 2.833 -0.985 1.00 45.24 S ATOM 0 H CYS B 103 -3.931 5.236 -2.615 1.00 40.32 H new ATOM 0 HA CYS B 103 -4.203 5.236 0.339 1.00 52.14 H new ATOM 0 HB2 CYS B 103 -3.401 2.946 -1.468 1.00 42.11 H new ATOM 0 HB3 CYS B 103 -3.692 2.898 0.259 1.00 42.11 H new ATOM 522 N TYR B 104 -1.582 4.907 0.488 1.00 32.23 N ATOM 523 CA TYR B 104 -0.162 5.175 0.566 1.00 45.34 C ATOM 524 C TYR B 104 0.516 4.299 1.592 1.00 22.11 C ATOM 525 O TYR B 104 -0.085 3.939 2.617 1.00 51.41 O ATOM 526 CB TYR B 104 0.145 6.685 0.750 1.00 34.23 C ATOM 527 CG TYR B 104 -0.636 7.384 1.850 1.00 54.44 C ATOM 528 CD1 TYR B 104 -1.905 7.901 1.594 1.00 40.44 C ATOM 529 CD2 TYR B 104 -0.115 7.540 3.122 1.00 24.20 C ATOM 530 CE1 TYR B 104 -2.628 8.546 2.570 1.00 43.43 C ATOM 531 CE2 TYR B 104 -0.834 8.187 4.109 1.00 5.02 C ATOM 532 CZ TYR B 104 -2.092 8.687 3.826 1.00 33.21 C ATOM 533 OH TYR B 104 -2.813 9.338 4.809 1.00 45.35 O ATOM 0 H TYR B 104 -1.990 4.534 1.345 1.00 32.23 H new ATOM 0 HA TYR B 104 0.271 4.906 -0.398 1.00 45.34 H new ATOM 0 HB2 TYR B 104 1.209 6.799 0.956 1.00 34.23 H new ATOM 0 HB3 TYR B 104 -0.053 7.195 -0.192 1.00 34.23 H new ATOM 0 HD1 TYR B 104 -2.330 7.793 0.607 1.00 40.44 H new ATOM 0 HD2 TYR B 104 0.867 7.151 3.347 1.00 24.20 H new ATOM 0 HE1 TYR B 104 -3.610 8.939 2.350 1.00 43.43 H new ATOM 0 HE2 TYR B 104 -0.415 8.302 5.098 1.00 5.02 H new ATOM 0 HH TYR B 104 -3.772 9.212 4.649 1.00 45.35 H new ATOM 543 N CYS B 105 1.744 3.943 1.302 1.00 62.01 N ATOM 544 CA CYS B 105 2.505 3.028 2.113 1.00 24.13 C ATOM 545 C CYS B 105 3.267 3.796 3.200 1.00 44.51 C ATOM 546 O CYS B 105 4.278 4.451 2.916 1.00 64.52 O ATOM 547 CB CYS B 105 3.494 2.258 1.205 1.00 35.34 C ATOM 548 SG CYS B 105 2.713 1.543 -0.279 1.00 35.04 S ATOM 0 H CYS B 105 2.248 4.286 0.485 1.00 62.01 H new ATOM 0 HA CYS B 105 1.833 2.322 2.601 1.00 24.13 H new ATOM 0 HB2 CYS B 105 4.292 2.933 0.896 1.00 35.34 H new ATOM 0 HB3 CYS B 105 3.958 1.459 1.783 1.00 35.34 H new ATOM 553 N ARG B 106 2.768 3.758 4.429 1.00 10.31 N ATOM 554 CA ARG B 106 3.429 4.436 5.535 1.00 43.14 C ATOM 555 C ARG B 106 3.975 3.490 6.546 1.00 22.14 C ATOM 556 O ARG B 106 3.334 2.540 6.945 1.00 2.00 O ATOM 557 CB ARG B 106 2.611 5.589 6.150 1.00 73.35 C ATOM 558 CG ARG B 106 1.168 5.297 6.548 1.00 72.12 C ATOM 559 CD ARG B 106 0.996 4.430 7.800 1.00 4.14 C ATOM 560 NE ARG B 106 -0.446 4.272 8.117 1.00 44.13 N ATOM 561 CZ ARG B 106 -0.997 3.884 9.292 1.00 63.04 C ATOM 562 NH1 ARG B 106 -0.253 3.590 10.336 1.00 11.04 N ATOM 563 NH2 ARG B 106 -2.317 3.829 9.414 1.00 13.43 N ATOM 0 H ARG B 106 1.911 3.267 4.684 1.00 10.31 H new ATOM 0 HA ARG B 106 4.293 4.930 5.090 1.00 43.14 H new ATOM 0 HB2 ARG B 106 3.139 5.940 7.036 1.00 73.35 H new ATOM 0 HB3 ARG B 106 2.603 6.413 5.436 1.00 73.35 H new ATOM 0 HG2 ARG B 106 0.654 6.245 6.709 1.00 72.12 H new ATOM 0 HG3 ARG B 106 0.671 4.803 5.713 1.00 72.12 H new ATOM 0 HD2 ARG B 106 1.450 3.452 7.640 1.00 4.14 H new ATOM 0 HD3 ARG B 106 1.514 4.888 8.643 1.00 4.14 H new ATOM 0 HE ARG B 106 -1.098 4.480 7.361 1.00 44.13 H new ATOM 0 HH11 ARG B 106 0.763 3.652 10.272 1.00 11.04 H new ATOM 0 HH12 ARG B 106 -0.692 3.300 11.210 1.00 11.04 H new ATOM 0 HH21 ARG B 106 -2.913 4.078 8.625 1.00 13.43 H new ATOM 0 HH22 ARG B 106 -2.736 3.537 10.297 1.00 13.43 H new ATOM 577 N THR B 107 5.133 3.776 6.973 1.00 30.14 N ATOM 578 CA THR B 107 5.885 2.903 7.815 1.00 11.01 C ATOM 579 C THR B 107 5.624 3.103 9.285 1.00 0.30 C ATOM 580 O THR B 107 6.165 2.385 10.127 1.00 50.50 O ATOM 581 CB THR B 107 7.349 3.058 7.487 1.00 44.42 C ATOM 582 OG1 THR B 107 7.704 4.463 7.551 1.00 70.52 O ATOM 583 CG2 THR B 107 7.579 2.556 6.090 1.00 73.04 C ATOM 0 H THR B 107 5.614 4.647 6.749 1.00 30.14 H new ATOM 0 HA THR B 107 5.559 1.883 7.612 1.00 11.01 H new ATOM 0 HB THR B 107 7.956 2.494 8.195 1.00 44.42 H new ATOM 0 HG1 THR B 107 8.655 4.570 7.340 1.00 70.52 H new ATOM 0 HG21 THR B 107 8.634 2.660 5.835 1.00 73.04 H new ATOM 0 HG22 THR B 107 7.293 1.506 6.029 1.00 73.04 H new ATOM 0 HG23 THR B 107 6.977 3.137 5.391 1.00 73.04 H new ATOM 591 N GLY B 108 4.776 4.033 9.590 1.00 20.01 N ATOM 592 CA GLY B 108 4.480 4.318 10.948 1.00 35.40 C ATOM 593 C GLY B 108 3.046 4.607 11.095 1.00 15.01 C ATOM 594 O GLY B 108 2.247 3.702 11.281 1.00 24.44 O ATOM 0 H GLY B 108 4.277 4.607 8.910 1.00 20.01 H new ATOM 0 HA2 GLY B 108 4.756 3.470 11.575 1.00 35.40 H new ATOM 0 HA3 GLY B 108 5.069 5.170 11.287 1.00 35.40 H new ATOM 598 N ARG B 109 2.694 5.842 10.930 1.00 75.21 N ATOM 599 CA ARG B 109 1.335 6.268 11.072 1.00 13.53 C ATOM 600 C ARG B 109 0.990 7.220 9.945 1.00 11.24 C ATOM 601 O ARG B 109 1.839 7.525 9.108 1.00 64.41 O ATOM 602 CB ARG B 109 1.133 7.001 12.396 1.00 14.23 C ATOM 603 CG ARG B 109 2.004 8.245 12.532 1.00 11.13 C ATOM 604 CD ARG B 109 1.663 9.043 13.775 1.00 43.41 C ATOM 605 NE ARG B 109 2.536 10.220 13.926 1.00 21.14 N ATOM 606 CZ ARG B 109 2.245 11.317 14.640 1.00 12.53 C ATOM 607 NH1 ARG B 109 1.034 11.479 15.165 1.00 50.12 N ATOM 608 NH2 ARG B 109 3.159 12.264 14.796 1.00 52.00 N ATOM 0 H ARG B 109 3.345 6.590 10.691 1.00 75.21 H new ATOM 0 HA ARG B 109 0.694 5.387 11.046 1.00 13.53 H new ATOM 0 HB2 ARG B 109 0.085 7.287 12.490 1.00 14.23 H new ATOM 0 HB3 ARG B 109 1.352 6.320 13.218 1.00 14.23 H new ATOM 0 HG2 ARG B 109 3.053 7.951 12.566 1.00 11.13 H new ATOM 0 HG3 ARG B 109 1.878 8.874 11.651 1.00 11.13 H new ATOM 0 HD2 ARG B 109 0.623 9.366 13.726 1.00 43.41 H new ATOM 0 HD3 ARG B 109 1.758 8.405 14.654 1.00 43.41 H new ATOM 0 HE ARG B 109 3.437 10.199 13.448 1.00 21.14 H new ATOM 0 HH11 ARG B 109 0.318 10.766 15.026 1.00 50.12 H new ATOM 0 HH12 ARG B 109 0.821 12.316 15.707 1.00 50.12 H new ATOM 0 HH21 ARG B 109 4.081 12.157 14.373 1.00 52.00 H new ATOM 0 HH22 ARG B 109 2.940 13.100 15.339 1.00 52.00 H new ATOM 622 N CYS B 110 -0.233 7.673 9.919 1.00 21.33 N ATOM 623 CA CYS B 110 -0.654 8.681 9.002 1.00 55.11 C ATOM 624 C CYS B 110 -1.617 9.574 9.715 1.00 64.21 C ATOM 625 O CYS B 110 -2.076 9.218 10.815 1.00 53.41 O ATOM 626 CB CYS B 110 -1.222 8.096 7.694 1.00 72.22 C ATOM 627 SG CYS B 110 -2.440 6.783 7.878 1.00 55.31 S ATOM 0 H CYS B 110 -0.970 7.345 10.544 1.00 21.33 H new ATOM 0 HA CYS B 110 0.206 9.267 8.677 1.00 55.11 H new ATOM 0 HB2 CYS B 110 -1.675 8.907 7.124 1.00 72.22 H new ATOM 0 HB3 CYS B 110 -0.392 7.713 7.100 1.00 72.22 H new ATOM 695 N SER B 115 -6.986 4.082 9.911 1.00 51.52 N ATOM 696 CA SER B 115 -7.478 3.795 8.576 1.00 51.40 C ATOM 697 C SER B 115 -6.464 2.846 7.898 1.00 60.33 C ATOM 698 O SER B 115 -6.272 2.852 6.682 1.00 20.21 O ATOM 699 CB SER B 115 -7.653 5.106 7.780 1.00 50.00 C ATOM 700 OG SER B 115 -8.322 4.884 6.531 1.00 60.35 O ATOM 0 HA SER B 115 -8.456 3.315 8.614 1.00 51.40 H new ATOM 0 HB2 SER B 115 -8.222 5.820 8.376 1.00 50.00 H new ATOM 0 HB3 SER B 115 -6.676 5.552 7.595 1.00 50.00 H new ATOM 0 HG SER B 115 -7.907 5.436 5.835 1.00 60.35 H new ATOM 706 N LEU B 116 -5.855 1.996 8.721 1.00 2.04 N ATOM 707 CA LEU B 116 -4.891 1.024 8.278 1.00 3.13 C ATOM 708 C LEU B 116 -5.698 -0.100 7.663 1.00 24.31 C ATOM 709 O LEU B 116 -6.583 -0.681 8.303 1.00 45.51 O ATOM 710 CB LEU B 116 -4.023 0.562 9.504 1.00 65.33 C ATOM 711 CG LEU B 116 -2.802 -0.395 9.309 1.00 44.24 C ATOM 712 CD1 LEU B 116 -2.131 -0.610 10.651 1.00 41.41 C ATOM 713 CD2 LEU B 116 -3.229 -1.743 8.757 1.00 44.53 C ATOM 0 H LEU B 116 -6.028 1.972 9.726 1.00 2.04 H new ATOM 0 HA LEU B 116 -4.188 1.414 7.542 1.00 3.13 H new ATOM 0 HB2 LEU B 116 -3.648 1.464 9.988 1.00 65.33 H new ATOM 0 HB3 LEU B 116 -4.698 0.079 10.210 1.00 65.33 H new ATOM 0 HG LEU B 116 -2.119 0.066 8.596 1.00 44.24 H new ATOM 0 HD11 LEU B 116 -1.277 -1.276 10.528 1.00 41.41 H new ATOM 0 HD12 LEU B 116 -1.790 0.348 11.045 1.00 41.41 H new ATOM 0 HD13 LEU B 116 -2.842 -1.056 11.346 1.00 41.41 H new ATOM 0 HD21 LEU B 116 -2.353 -2.380 8.635 1.00 44.53 H new ATOM 0 HD22 LEU B 116 -3.928 -2.214 9.448 1.00 44.53 H new ATOM 0 HD23 LEU B 116 -3.713 -1.604 7.791 1.00 44.53 H new ATOM 725 N SER B 117 -5.421 -0.356 6.440 1.00 25.12 N ATOM 726 CA SER B 117 -6.179 -1.269 5.650 1.00 30.15 C ATOM 727 C SER B 117 -5.349 -2.442 5.157 1.00 55.11 C ATOM 728 O SER B 117 -5.874 -3.361 4.508 1.00 75.41 O ATOM 729 CB SER B 117 -6.733 -0.485 4.484 1.00 13.20 C ATOM 730 OG SER B 117 -5.695 0.205 3.800 1.00 63.33 O ATOM 0 H SER B 117 -4.641 0.072 5.941 1.00 25.12 H new ATOM 0 HA SER B 117 -6.974 -1.702 6.256 1.00 30.15 H new ATOM 0 HB2 SER B 117 -7.242 -1.160 3.796 1.00 13.20 H new ATOM 0 HB3 SER B 117 -7.477 0.228 4.840 1.00 13.20 H new ATOM 0 HG SER B 117 -5.957 0.347 2.866 1.00 63.33 H new ATOM 736 N GLY B 118 -4.069 -2.403 5.425 1.00 50.14 N ATOM 737 CA GLY B 118 -3.195 -3.455 5.006 1.00 4.34 C ATOM 738 C GLY B 118 -1.804 -3.228 5.511 1.00 61.33 C ATOM 739 O GLY B 118 -1.484 -2.119 5.952 1.00 70.25 O ATOM 0 H GLY B 118 -3.612 -1.647 5.935 1.00 50.14 H new ATOM 0 HA2 GLY B 118 -3.568 -4.411 5.374 1.00 4.34 H new ATOM 0 HA3 GLY B 118 -3.186 -3.514 3.918 1.00 4.34 H new ATOM 743 N VAL B 119 -0.996 -4.255 5.476 1.00 23.35 N ATOM 744 CA VAL B 119 0.400 -4.173 5.866 1.00 75.32 C ATOM 745 C VAL B 119 1.269 -4.989 4.955 1.00 53.42 C ATOM 746 O VAL B 119 0.819 -5.975 4.350 1.00 71.35 O ATOM 747 CB VAL B 119 0.688 -4.598 7.340 1.00 23.40 C ATOM 748 CG1 VAL B 119 0.246 -3.539 8.321 1.00 44.22 C ATOM 749 CG2 VAL B 119 0.021 -5.928 7.663 1.00 71.03 C ATOM 0 H VAL B 119 -1.285 -5.185 5.174 1.00 23.35 H new ATOM 0 HA VAL B 119 0.640 -3.113 5.783 1.00 75.32 H new ATOM 0 HB VAL B 119 1.767 -4.716 7.437 1.00 23.40 H new ATOM 0 HG11 VAL B 119 0.463 -3.871 9.336 1.00 44.22 H new ATOM 0 HG12 VAL B 119 0.781 -2.611 8.120 1.00 44.22 H new ATOM 0 HG13 VAL B 119 -0.826 -3.370 8.215 1.00 44.22 H new ATOM 0 HG21 VAL B 119 0.237 -6.202 8.696 1.00 71.03 H new ATOM 0 HG22 VAL B 119 -1.057 -5.836 7.530 1.00 71.03 H new ATOM 0 HG23 VAL B 119 0.405 -6.699 6.995 1.00 71.03 H new ATOM 759 N CYS B 120 2.474 -4.552 4.830 1.00 0.12 N ATOM 760 CA CYS B 120 3.493 -5.233 4.097 1.00 21.13 C ATOM 761 C CYS B 120 4.847 -4.865 4.665 1.00 72.50 C ATOM 762 O CYS B 120 5.242 -3.723 4.646 1.00 74.52 O ATOM 763 CB CYS B 120 3.397 -4.916 2.585 1.00 71.24 C ATOM 764 SG CYS B 120 3.244 -3.153 2.150 1.00 42.31 S ATOM 0 H CYS B 120 2.792 -3.678 5.250 1.00 0.12 H new ATOM 0 HA CYS B 120 3.355 -6.309 4.200 1.00 21.13 H new ATOM 0 HB2 CYS B 120 4.283 -5.316 2.093 1.00 71.24 H new ATOM 0 HB3 CYS B 120 2.538 -5.447 2.176 1.00 71.24 H new ATOM 769 N GLU B 121 5.551 -5.819 5.186 1.00 60.03 N ATOM 770 CA GLU B 121 6.845 -5.539 5.725 1.00 24.15 C ATOM 771 C GLU B 121 7.844 -5.870 4.663 1.00 52.33 C ATOM 772 O GLU B 121 8.004 -7.027 4.266 1.00 5.22 O ATOM 773 CB GLU B 121 7.127 -6.347 6.990 1.00 22.54 C ATOM 774 CG GLU B 121 8.470 -5.995 7.619 1.00 22.41 C ATOM 775 CD GLU B 121 8.831 -6.842 8.817 1.00 62.32 C ATOM 776 OE1 GLU B 121 9.234 -8.004 8.629 1.00 14.40 O ATOM 777 OE2 GLU B 121 8.762 -6.343 9.960 1.00 51.40 O ATOM 0 H GLU B 121 5.255 -6.793 5.250 1.00 60.03 H new ATOM 0 HA GLU B 121 6.903 -4.489 6.012 1.00 24.15 H new ATOM 0 HB2 GLU B 121 6.332 -6.170 7.715 1.00 22.54 H new ATOM 0 HB3 GLU B 121 7.109 -7.410 6.750 1.00 22.54 H new ATOM 0 HG2 GLU B 121 9.251 -6.099 6.865 1.00 22.41 H new ATOM 0 HG3 GLU B 121 8.455 -4.947 7.919 1.00 22.41 H new ATOM 784 N ILE B 122 8.477 -4.859 4.170 1.00 25.54 N ATOM 785 CA ILE B 122 9.365 -4.989 3.068 1.00 52.11 C ATOM 786 C ILE B 122 10.678 -4.369 3.458 1.00 32.35 C ATOM 787 O ILE B 122 10.697 -3.291 4.055 1.00 10.32 O ATOM 788 CB ILE B 122 8.784 -4.251 1.830 1.00 23.10 C ATOM 789 CG1 ILE B 122 7.317 -4.681 1.615 1.00 73.02 C ATOM 790 CG2 ILE B 122 9.618 -4.570 0.593 1.00 35.30 C ATOM 791 CD1 ILE B 122 6.614 -3.956 0.514 1.00 2.05 C ATOM 0 H ILE B 122 8.390 -3.907 4.527 1.00 25.54 H new ATOM 0 HA ILE B 122 9.500 -6.040 2.812 1.00 52.11 H new ATOM 0 HB ILE B 122 8.817 -3.175 2.001 1.00 23.10 H new ATOM 0 HG12 ILE B 122 7.292 -5.750 1.403 1.00 73.02 H new ATOM 0 HG13 ILE B 122 6.767 -4.527 2.543 1.00 73.02 H new ATOM 0 HG21 ILE B 122 9.203 -4.049 -0.270 1.00 35.30 H new ATOM 0 HG22 ILE B 122 10.646 -4.245 0.754 1.00 35.30 H new ATOM 0 HG23 ILE B 122 9.601 -5.644 0.410 1.00 35.30 H new ATOM 0 HD11 ILE B 122 5.590 -4.321 0.434 1.00 2.05 H new ATOM 0 HD12 ILE B 122 6.602 -2.888 0.731 1.00 2.05 H new ATOM 0 HD13 ILE B 122 7.136 -4.129 -0.427 1.00 2.05 H new ATOM 803 N SER B 123 11.765 -5.050 3.151 1.00 72.23 N ATOM 804 CA SER B 123 13.141 -4.620 3.481 1.00 21.11 C ATOM 805 C SER B 123 13.321 -4.314 4.997 1.00 40.31 C ATOM 806 O SER B 123 14.154 -3.500 5.391 1.00 5.24 O ATOM 807 CB SER B 123 13.586 -3.427 2.573 1.00 4.23 C ATOM 808 OG SER B 123 12.679 -2.332 2.614 1.00 53.31 O ATOM 0 H SER B 123 11.732 -5.940 2.654 1.00 72.23 H new ATOM 0 HA SER B 123 13.805 -5.458 3.268 1.00 21.11 H new ATOM 0 HB2 SER B 123 14.573 -3.087 2.887 1.00 4.23 H new ATOM 0 HB3 SER B 123 13.681 -3.775 1.545 1.00 4.23 H new ATOM 0 HG SER B 123 12.104 -2.413 3.403 1.00 53.31 H new ATOM 814 N GLY B 124 12.582 -5.050 5.831 1.00 35.42 N ATOM 815 CA GLY B 124 12.669 -4.900 7.281 1.00 53.44 C ATOM 816 C GLY B 124 11.848 -3.745 7.817 1.00 62.33 C ATOM 817 O GLY B 124 11.759 -3.544 9.030 1.00 25.54 O ATOM 0 H GLY B 124 11.915 -5.758 5.523 1.00 35.42 H new ATOM 0 HA2 GLY B 124 12.336 -5.823 7.755 1.00 53.44 H new ATOM 0 HA3 GLY B 124 13.712 -4.756 7.562 1.00 53.44 H new ATOM 821 N ARG B 125 11.250 -3.008 6.931 1.00 35.52 N ATOM 822 CA ARG B 125 10.486 -1.843 7.278 1.00 45.34 C ATOM 823 C ARG B 125 9.004 -2.201 7.117 1.00 64.21 C ATOM 824 O ARG B 125 8.637 -2.869 6.144 1.00 55.22 O ATOM 825 CB ARG B 125 10.906 -0.736 6.312 1.00 55.14 C ATOM 826 CG ARG B 125 10.464 0.652 6.667 1.00 24.13 C ATOM 827 CD ARG B 125 11.002 1.648 5.646 1.00 63.31 C ATOM 828 NE ARG B 125 10.676 3.043 5.976 1.00 64.12 N ATOM 829 CZ ARG B 125 10.628 4.052 5.090 1.00 4.21 C ATOM 830 NH1 ARG B 125 10.737 3.811 3.789 1.00 4.22 N ATOM 831 NH2 ARG B 125 10.407 5.292 5.507 1.00 71.34 N ATOM 0 H ARG B 125 11.278 -3.200 5.930 1.00 35.52 H new ATOM 0 HA ARG B 125 10.653 -1.508 8.302 1.00 45.34 H new ATOM 0 HB2 ARG B 125 11.993 -0.741 6.236 1.00 55.14 H new ATOM 0 HB3 ARG B 125 10.517 -0.978 5.323 1.00 55.14 H new ATOM 0 HG2 ARG B 125 9.375 0.700 6.695 1.00 24.13 H new ATOM 0 HG3 ARG B 125 10.820 0.912 7.664 1.00 24.13 H new ATOM 0 HD2 ARG B 125 12.084 1.540 5.577 1.00 63.31 H new ATOM 0 HD3 ARG B 125 10.595 1.408 4.664 1.00 63.31 H new ATOM 0 HE ARG B 125 10.471 3.261 6.951 1.00 64.12 H new ATOM 0 HH11 ARG B 125 10.858 2.855 3.456 1.00 4.22 H new ATOM 0 HH12 ARG B 125 10.700 4.582 3.123 1.00 4.22 H new ATOM 0 HH21 ARG B 125 10.273 5.480 6.501 1.00 71.34 H new ATOM 0 HH22 ARG B 125 10.371 6.058 4.834 1.00 71.34 H new ATOM 845 N LEU B 126 8.153 -1.783 8.038 1.00 3.34 N ATOM 846 CA LEU B 126 6.767 -2.193 7.973 1.00 50.11 C ATOM 847 C LEU B 126 5.982 -1.130 7.231 1.00 3.21 C ATOM 848 O LEU B 126 5.895 0.003 7.667 1.00 25.05 O ATOM 849 CB LEU B 126 6.152 -2.330 9.375 1.00 51.40 C ATOM 850 CG LEU B 126 5.077 -3.426 9.565 1.00 23.45 C ATOM 851 CD1 LEU B 126 4.129 -3.549 8.393 1.00 23.55 C ATOM 852 CD2 LEU B 126 5.688 -4.750 9.947 1.00 74.52 C ATOM 0 H LEU B 126 8.392 -1.174 8.821 1.00 3.34 H new ATOM 0 HA LEU B 126 6.724 -3.159 7.469 1.00 50.11 H new ATOM 0 HB2 LEU B 126 6.959 -2.521 10.082 1.00 51.40 H new ATOM 0 HB3 LEU B 126 5.710 -1.371 9.647 1.00 51.40 H new ATOM 0 HG LEU B 126 4.461 -3.099 10.403 1.00 23.45 H new ATOM 0 HD11 LEU B 126 3.402 -4.336 8.594 1.00 23.55 H new ATOM 0 HD12 LEU B 126 3.608 -2.603 8.245 1.00 23.55 H new ATOM 0 HD13 LEU B 126 4.693 -3.797 7.494 1.00 23.55 H new ATOM 0 HD21 LEU B 126 4.900 -5.492 10.071 1.00 74.52 H new ATOM 0 HD22 LEU B 126 6.372 -5.075 9.163 1.00 74.52 H new ATOM 0 HD23 LEU B 126 6.235 -4.642 10.884 1.00 74.52 H new ATOM 864 N TYR B 127 5.422 -1.500 6.138 1.00 13.31 N ATOM 865 CA TYR B 127 4.623 -0.623 5.347 1.00 54.11 C ATOM 866 C TYR B 127 3.140 -0.853 5.625 1.00 42.44 C ATOM 867 O TYR B 127 2.579 -1.871 5.266 1.00 24.34 O ATOM 868 CB TYR B 127 4.974 -0.790 3.851 1.00 74.54 C ATOM 869 CG TYR B 127 6.329 -0.219 3.478 1.00 44.35 C ATOM 870 CD1 TYR B 127 6.454 1.108 3.081 1.00 24.21 C ATOM 871 CD2 TYR B 127 7.486 -0.996 3.535 1.00 23.15 C ATOM 872 CE1 TYR B 127 7.684 1.647 2.755 1.00 22.41 C ATOM 873 CE2 TYR B 127 8.722 -0.461 3.204 1.00 50.24 C ATOM 874 CZ TYR B 127 8.813 0.861 2.816 1.00 24.34 C ATOM 875 OH TYR B 127 10.044 1.409 2.510 1.00 61.31 O ATOM 0 H TYR B 127 5.505 -2.442 5.755 1.00 13.31 H new ATOM 0 HA TYR B 127 4.841 0.410 5.620 1.00 54.11 H new ATOM 0 HB2 TYR B 127 4.953 -1.850 3.598 1.00 74.54 H new ATOM 0 HB3 TYR B 127 4.206 -0.304 3.250 1.00 74.54 H new ATOM 0 HD1 TYR B 127 5.572 1.730 3.026 1.00 24.21 H new ATOM 0 HD2 TYR B 127 7.418 -2.029 3.841 1.00 23.15 H new ATOM 0 HE1 TYR B 127 7.760 2.681 2.453 1.00 22.41 H new ATOM 0 HE2 TYR B 127 9.609 -1.075 3.250 1.00 50.24 H new ATOM 0 HH TYR B 127 10.750 0.759 2.709 1.00 61.31 H new ATOM 885 N ARG B 128 2.548 0.075 6.328 1.00 11.52 N ATOM 886 CA ARG B 128 1.129 0.067 6.620 1.00 2.42 C ATOM 887 C ARG B 128 0.423 0.834 5.572 1.00 61.52 C ATOM 888 O ARG B 128 0.881 1.901 5.149 1.00 74.41 O ATOM 889 CB ARG B 128 0.841 0.723 7.960 1.00 50.54 C ATOM 890 CG ARG B 128 1.235 -0.076 9.146 1.00 13.43 C ATOM 891 CD ARG B 128 1.215 0.770 10.390 1.00 33.45 C ATOM 892 NE ARG B 128 1.625 0.011 11.567 1.00 10.22 N ATOM 893 CZ ARG B 128 2.820 0.096 12.166 1.00 65.41 C ATOM 894 NH1 ARG B 128 3.791 0.829 11.626 1.00 73.12 N ATOM 895 NH2 ARG B 128 3.044 -0.583 13.281 1.00 33.21 N ATOM 0 H ARG B 128 3.042 0.875 6.724 1.00 11.52 H new ATOM 0 HA ARG B 128 0.791 -0.969 6.651 1.00 2.42 H new ATOM 0 HB2 ARG B 128 1.359 1.681 7.997 1.00 50.54 H new ATOM 0 HB3 ARG B 128 -0.226 0.935 8.022 1.00 50.54 H new ATOM 0 HG2 ARG B 128 0.555 -0.920 9.264 1.00 13.43 H new ATOM 0 HG3 ARG B 128 2.233 -0.489 8.997 1.00 13.43 H new ATOM 0 HD2 ARG B 128 1.879 1.625 10.259 1.00 33.45 H new ATOM 0 HD3 ARG B 128 0.211 1.166 10.544 1.00 33.45 H new ATOM 0 HE ARG B 128 0.946 -0.637 11.966 1.00 10.22 H new ATOM 0 HH11 ARG B 128 3.627 1.329 10.752 1.00 73.12 H new ATOM 0 HH12 ARG B 128 4.699 0.891 12.086 1.00 73.12 H new ATOM 0 HH21 ARG B 128 2.308 -1.167 13.679 1.00 33.21 H new ATOM 0 HH22 ARG B 128 3.952 -0.522 13.741 1.00 33.21 H new ATOM 909 N LEU B 129 -0.675 0.346 5.175 1.00 10.25 N ATOM 910 CA LEU B 129 -1.419 0.977 4.166 1.00 54.44 C ATOM 911 C LEU B 129 -2.578 1.668 4.800 1.00 43.21 C ATOM 912 O LEU B 129 -3.336 1.057 5.532 1.00 30.11 O ATOM 913 CB LEU B 129 -1.938 -0.065 3.171 1.00 42.20 C ATOM 914 CG LEU B 129 -0.894 -1.007 2.578 1.00 51.14 C ATOM 915 CD1 LEU B 129 -1.519 -1.948 1.579 1.00 64.53 C ATOM 916 CD2 LEU B 129 0.233 -0.247 1.944 1.00 23.21 C ATOM 0 H LEU B 129 -1.091 -0.510 5.541 1.00 10.25 H new ATOM 0 HA LEU B 129 -0.790 1.692 3.636 1.00 54.44 H new ATOM 0 HB2 LEU B 129 -2.698 -0.666 3.669 1.00 42.20 H new ATOM 0 HB3 LEU B 129 -2.432 0.459 2.352 1.00 42.20 H new ATOM 0 HG LEU B 129 -0.485 -1.596 3.399 1.00 51.14 H new ATOM 0 HD11 LEU B 129 -0.753 -2.608 1.172 1.00 64.53 H new ATOM 0 HD12 LEU B 129 -2.287 -2.544 2.072 1.00 64.53 H new ATOM 0 HD13 LEU B 129 -1.970 -1.373 0.770 1.00 64.53 H new ATOM 0 HD21 LEU B 129 0.958 -0.948 1.532 1.00 23.21 H new ATOM 0 HD22 LEU B 129 -0.157 0.383 1.145 1.00 23.21 H new ATOM 0 HD23 LEU B 129 0.718 0.378 2.694 1.00 23.21 H new ATOM 928 N CYS B 130 -2.667 2.934 4.593 1.00 15.44 N ATOM 929 CA CYS B 130 -3.815 3.679 4.998 1.00 34.12 C ATOM 930 C CYS B 130 -4.306 4.414 3.820 1.00 75.45 C ATOM 931 O CYS B 130 -3.503 4.837 2.968 1.00 10.21 O ATOM 932 CB CYS B 130 -3.583 4.567 6.224 1.00 61.23 C ATOM 933 SG CYS B 130 -2.234 5.743 6.136 1.00 10.44 S ATOM 0 H CYS B 130 -1.944 3.489 4.136 1.00 15.44 H new ATOM 0 HA CYS B 130 -4.584 2.991 5.348 1.00 34.12 H new ATOM 0 HB2 CYS B 130 -4.502 5.120 6.420 1.00 61.23 H new ATOM 0 HB3 CYS B 130 -3.411 3.919 7.084 1.00 61.23 H new ATOM 938 N CYS B 131 -5.579 4.533 3.698 1.00 50.21 N ATOM 939 CA CYS B 131 -6.098 5.027 2.488 1.00 14.05 C ATOM 940 C CYS B 131 -7.197 6.024 2.726 1.00 3.13 C ATOM 941 O CYS B 131 -7.863 5.998 3.775 1.00 21.23 O ATOM 942 CB CYS B 131 -6.613 3.835 1.702 1.00 54.34 C ATOM 943 SG CYS B 131 -6.990 4.151 -0.030 1.00 33.13 S ATOM 0 H CYS B 131 -6.267 4.297 4.413 1.00 50.21 H new ATOM 0 HA CYS B 131 -5.320 5.551 1.933 1.00 14.05 H new ATOM 0 HB2 CYS B 131 -5.870 3.039 1.754 1.00 54.34 H new ATOM 0 HB3 CYS B 131 -7.514 3.463 2.190 1.00 54.34 H new ATOM 948 N ARG B 132 -7.366 6.916 1.777 1.00 4.22 N ATOM 949 CA ARG B 132 -8.430 7.856 1.818 1.00 4.02 C ATOM 950 C ARG B 132 -9.534 7.440 0.872 1.00 13.41 C ATOM 951 O ARG B 132 -9.548 7.883 -0.280 1.00 37.84 O ATOM 952 CB ARG B 132 -7.955 9.318 1.619 1.00 43.53 C ATOM 953 CG ARG B 132 -6.891 9.535 0.555 1.00 45.51 C ATOM 954 CD ARG B 132 -7.336 10.485 -0.557 1.00 33.12 C ATOM 955 NE ARG B 132 -8.381 9.890 -1.401 1.00 33.10 N ATOM 956 CZ ARG B 132 -8.681 10.259 -2.651 1.00 2.31 C ATOM 957 NH1 ARG B 132 -8.023 11.254 -3.227 1.00 1.52 N ATOM 958 NH2 ARG B 132 -9.638 9.614 -3.325 1.00 62.12 N ATOM 959 OXT ARG B 132 -10.379 6.620 1.277 1.00 37.84 O ATOM 0 H ARG B 132 -6.762 6.999 0.960 1.00 4.22 H new ATOM 0 HA ARG B 132 -8.848 7.848 2.824 1.00 4.02 H new ATOM 0 HB2 ARG B 132 -8.822 9.929 1.368 1.00 43.53 H new ATOM 0 HB3 ARG B 132 -7.570 9.686 2.570 1.00 43.53 H new ATOM 0 HG2 ARG B 132 -5.992 9.933 1.025 1.00 45.51 H new ATOM 0 HG3 ARG B 132 -6.623 8.574 0.117 1.00 45.51 H new ATOM 0 HD2 ARG B 132 -7.708 11.410 -0.117 1.00 33.12 H new ATOM 0 HD3 ARG B 132 -6.477 10.749 -1.174 1.00 33.12 H new ATOM 0 HE ARG B 132 -8.926 9.128 -0.998 1.00 33.10 H new ATOM 0 HH11 ARG B 132 -7.286 11.741 -2.717 1.00 1.52 H new ATOM 0 HH12 ARG B 132 -8.254 11.534 -4.180 1.00 1.52 H new ATOM 0 HH21 ARG B 132 -10.139 8.841 -2.886 1.00 62.12 H new ATOM 0 HH22 ARG B 132 -9.868 9.894 -4.278 1.00 62.12 H new