USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 482 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -66:sc= -0.108 USER MOD Single : A 7 THR OG1 : rot -57:sc= 0.138 USER MOD Single : A 12 THR OG1 : rot -39:sc= 0.775 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 129:sc= 1.38 USER MOD Single : A 23 SER OG : rot 15:sc= 0.921 USER MOD Single : A 27 TYR OH : rot 30:sc= -0.293 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= 0 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0 USER MOD Single : B 112 THR OG1 : rot 180:sc= 0 USER MOD Single : B 115 SER OG : rot 180:sc= 0 USER MOD Single : B 117 SER OG : rot 162:sc= 1.3 USER MOD Single : B 123 SER OG : rot 15:sc= 1.03 USER MOD Single : B 127 TYR OH : rot -30:sc= -0.13 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.999 -0.879 4.534 1.00 73.21 N ATOM 2 CA ALA A 1 -10.934 -0.793 3.548 1.00 72.44 C ATOM 3 C ALA A 1 -9.987 -1.966 3.696 1.00 21.20 C ATOM 4 O ALA A 1 -9.450 -2.209 4.782 1.00 52.53 O ATOM 5 CB ALA A 1 -10.161 0.516 3.698 1.00 1.22 C ATOM 0 H1 ALA A 1 -12.642 -0.069 4.422 1.00 73.21 H new ATOM 0 H2 ALA A 1 -12.529 -1.763 4.396 1.00 73.21 H new ATOM 0 H3 ALA A 1 -11.589 -0.866 5.490 1.00 73.21 H new ATOM 0 HA ALA A 1 -11.386 -0.820 2.557 1.00 72.44 H new ATOM 0 HB1 ALA A 1 -9.369 0.559 2.950 1.00 1.22 H new ATOM 0 HB2 ALA A 1 -10.839 1.357 3.557 1.00 1.22 H new ATOM 0 HB3 ALA A 1 -9.722 0.567 4.694 1.00 1.22 H new ATOM 13 N THR A 2 -9.792 -2.705 2.642 1.00 42.21 N ATOM 14 CA THR A 2 -8.820 -3.752 2.642 1.00 5.25 C ATOM 15 C THR A 2 -7.854 -3.489 1.517 1.00 11.13 C ATOM 16 O THR A 2 -8.214 -3.574 0.348 1.00 24.40 O ATOM 17 CB THR A 2 -9.486 -5.120 2.430 1.00 21.33 C ATOM 18 OG1 THR A 2 -10.456 -5.348 3.461 1.00 54.44 O ATOM 19 CG2 THR A 2 -8.455 -6.240 2.440 1.00 32.04 C ATOM 0 H THR A 2 -10.301 -2.597 1.765 1.00 42.21 H new ATOM 0 HA THR A 2 -8.307 -3.770 3.603 1.00 5.25 H new ATOM 0 HB THR A 2 -9.976 -5.115 1.456 1.00 21.33 H new ATOM 0 HG1 THR A 2 -10.881 -6.220 3.323 1.00 54.44 H new ATOM 0 HG21 THR A 2 -8.955 -7.196 2.288 1.00 32.04 H new ATOM 0 HG22 THR A 2 -7.733 -6.077 1.640 1.00 32.04 H new ATOM 0 HG23 THR A 2 -7.938 -6.250 3.399 1.00 32.04 H new ATOM 27 N CYS A 3 -6.650 -3.180 1.849 1.00 14.40 N ATOM 28 CA CYS A 3 -5.676 -2.860 0.853 1.00 24.00 C ATOM 29 C CYS A 3 -4.510 -3.826 1.022 1.00 32.44 C ATOM 30 O CYS A 3 -4.410 -4.503 2.048 1.00 22.43 O ATOM 31 CB CYS A 3 -5.165 -1.406 1.016 1.00 32.30 C ATOM 32 SG CYS A 3 -6.414 -0.016 1.088 1.00 11.43 S ATOM 0 H CYS A 3 -6.309 -3.141 2.810 1.00 14.40 H new ATOM 0 HA CYS A 3 -6.124 -2.947 -0.137 1.00 24.00 H new ATOM 0 HB2 CYS A 3 -4.572 -1.365 1.930 1.00 32.30 H new ATOM 0 HB3 CYS A 3 -4.488 -1.199 0.187 1.00 32.30 H new ATOM 37 N TYR A 4 -3.652 -3.896 0.043 1.00 75.20 N ATOM 38 CA TYR A 4 -2.482 -4.740 0.093 1.00 45.14 C ATOM 39 C TYR A 4 -1.488 -4.261 -0.924 1.00 52.23 C ATOM 40 O TYR A 4 -1.872 -3.645 -1.936 1.00 60.43 O ATOM 41 CB TYR A 4 -2.818 -6.242 -0.084 1.00 35.55 C ATOM 42 CG TYR A 4 -3.621 -6.574 -1.318 1.00 4.14 C ATOM 43 CD1 TYR A 4 -3.011 -6.741 -2.553 1.00 54.41 C ATOM 44 CD2 TYR A 4 -4.998 -6.726 -1.239 1.00 11.41 C ATOM 45 CE1 TYR A 4 -3.750 -7.043 -3.669 1.00 22.43 C ATOM 46 CE2 TYR A 4 -5.743 -7.029 -2.348 1.00 53.20 C ATOM 47 CZ TYR A 4 -5.120 -7.188 -3.562 1.00 61.13 C ATOM 48 OH TYR A 4 -5.874 -7.487 -4.676 1.00 14.21 O ATOM 0 H TYR A 4 -3.743 -3.365 -0.823 1.00 75.20 H new ATOM 0 HA TYR A 4 -2.043 -4.661 1.088 1.00 45.14 H new ATOM 0 HB2 TYR A 4 -1.886 -6.807 -0.112 1.00 35.55 H new ATOM 0 HB3 TYR A 4 -3.370 -6.581 0.793 1.00 35.55 H new ATOM 0 HD1 TYR A 4 -1.940 -6.632 -2.637 1.00 54.41 H new ATOM 0 HD2 TYR A 4 -5.491 -6.603 -0.286 1.00 11.41 H new ATOM 0 HE1 TYR A 4 -3.264 -7.167 -4.625 1.00 22.43 H new ATOM 0 HE2 TYR A 4 -6.814 -7.142 -2.268 1.00 53.20 H new ATOM 0 HH TYR A 4 -5.836 -6.738 -5.307 1.00 14.21 H new ATOM 58 N CYS A 5 -0.247 -4.505 -0.659 1.00 45.10 N ATOM 59 CA CYS A 5 0.806 -4.046 -1.507 1.00 41.22 C ATOM 60 C CYS A 5 1.090 -5.089 -2.578 1.00 20.15 C ATOM 61 O CYS A 5 1.596 -6.175 -2.284 1.00 52.51 O ATOM 62 CB CYS A 5 2.051 -3.783 -0.663 1.00 11.11 C ATOM 63 SG CYS A 5 1.721 -2.728 0.782 1.00 42.42 S ATOM 0 H CYS A 5 0.068 -5.031 0.156 1.00 45.10 H new ATOM 0 HA CYS A 5 0.512 -3.119 -1.999 1.00 41.22 H new ATOM 0 HB2 CYS A 5 2.462 -4.734 -0.325 1.00 11.11 H new ATOM 0 HB3 CYS A 5 2.811 -3.311 -1.285 1.00 11.11 H new ATOM 68 N ARG A 6 0.725 -4.778 -3.804 1.00 64.04 N ATOM 69 CA ARG A 6 0.956 -5.669 -4.927 1.00 45.24 C ATOM 70 C ARG A 6 2.226 -5.324 -5.616 1.00 52.21 C ATOM 71 O ARG A 6 2.535 -4.162 -5.846 1.00 52.13 O ATOM 72 CB ARG A 6 -0.221 -5.716 -5.924 1.00 74.12 C ATOM 73 CG ARG A 6 -0.755 -4.354 -6.331 1.00 31.30 C ATOM 74 CD ARG A 6 -1.600 -4.412 -7.592 1.00 55.42 C ATOM 75 NE ARG A 6 -2.276 -3.120 -7.890 1.00 50.12 N ATOM 76 CZ ARG A 6 -2.413 -2.564 -9.115 1.00 64.53 C ATOM 77 NH1 ARG A 6 -1.697 -3.007 -10.137 1.00 23.40 N ATOM 78 NH2 ARG A 6 -3.228 -1.523 -9.294 1.00 43.23 N ATOM 0 H ARG A 6 0.261 -3.904 -4.052 1.00 64.04 H new ATOM 0 HA ARG A 6 1.038 -6.674 -4.512 1.00 45.24 H new ATOM 0 HB2 ARG A 6 0.099 -6.249 -6.819 1.00 74.12 H new ATOM 0 HB3 ARG A 6 -1.033 -6.293 -5.482 1.00 74.12 H new ATOM 0 HG2 ARG A 6 -1.352 -3.943 -5.517 1.00 31.30 H new ATOM 0 HG3 ARG A 6 0.081 -3.672 -6.489 1.00 31.30 H new ATOM 0 HD2 ARG A 6 -0.968 -4.690 -8.436 1.00 55.42 H new ATOM 0 HD3 ARG A 6 -2.351 -5.194 -7.485 1.00 55.42 H new ATOM 0 HE ARG A 6 -2.671 -2.609 -7.101 1.00 50.12 H new ATOM 0 HH11 ARG A 6 -1.037 -3.773 -10.003 1.00 23.40 H new ATOM 0 HH12 ARG A 6 -1.806 -2.583 -11.058 1.00 23.40 H new ATOM 0 HH21 ARG A 6 -3.751 -1.143 -8.505 1.00 43.23 H new ATOM 0 HH22 ARG A 6 -3.328 -1.107 -10.220 1.00 43.23 H new ATOM 92 N THR A 7 2.930 -6.336 -5.970 1.00 62.04 N ATOM 93 CA THR A 7 4.218 -6.224 -6.561 1.00 4.10 C ATOM 94 C THR A 7 4.086 -6.088 -8.104 1.00 12.12 C ATOM 95 O THR A 7 5.067 -6.137 -8.858 1.00 12.22 O ATOM 96 CB THR A 7 4.993 -7.491 -6.200 1.00 71.13 C ATOM 97 OG1 THR A 7 4.751 -7.793 -4.803 1.00 55.04 O ATOM 98 CG2 THR A 7 6.442 -7.239 -6.352 1.00 53.54 C ATOM 0 H THR A 7 2.617 -7.300 -5.853 1.00 62.04 H new ATOM 0 HA THR A 7 4.740 -5.340 -6.194 1.00 4.10 H new ATOM 0 HB THR A 7 4.676 -8.310 -6.846 1.00 71.13 H new ATOM 0 HG1 THR A 7 5.017 -7.027 -4.252 1.00 55.04 H new ATOM 0 HG21 THR A 7 6.997 -8.141 -6.095 1.00 53.54 H new ATOM 0 HG22 THR A 7 6.657 -6.962 -7.384 1.00 53.54 H new ATOM 0 HG23 THR A 7 6.742 -6.427 -5.689 1.00 53.54 H new ATOM 106 N GLY A 8 2.872 -5.881 -8.541 1.00 12.55 N ATOM 107 CA GLY A 8 2.570 -5.768 -9.925 1.00 33.03 C ATOM 108 C GLY A 8 1.109 -5.566 -10.098 1.00 71.03 C ATOM 109 O GLY A 8 0.594 -4.493 -9.797 1.00 13.32 O ATOM 0 H GLY A 8 2.061 -5.786 -7.930 1.00 12.55 H new ATOM 0 HA2 GLY A 8 3.118 -4.932 -10.361 1.00 33.03 H new ATOM 0 HA3 GLY A 8 2.889 -6.667 -10.452 1.00 33.03 H new ATOM 113 N ARG A 9 0.424 -6.579 -10.519 1.00 35.22 N ATOM 114 CA ARG A 9 -1.002 -6.492 -10.691 1.00 43.33 C ATOM 115 C ARG A 9 -1.694 -7.303 -9.589 1.00 10.24 C ATOM 116 O ARG A 9 -1.027 -7.889 -8.741 1.00 53.25 O ATOM 117 CB ARG A 9 -1.441 -7.004 -12.074 1.00 44.12 C ATOM 118 CG ARG A 9 -1.123 -8.460 -12.335 1.00 74.44 C ATOM 119 CD ARG A 9 -1.681 -8.909 -13.676 1.00 53.01 C ATOM 120 NE ARG A 9 -1.393 -10.318 -13.954 1.00 0.50 N ATOM 121 CZ ARG A 9 -1.866 -11.017 -14.999 1.00 74.41 C ATOM 122 NH1 ARG A 9 -2.687 -10.446 -15.879 1.00 4.53 N ATOM 123 NH2 ARG A 9 -1.519 -12.287 -15.152 1.00 65.10 N ATOM 0 H ARG A 9 0.827 -7.486 -10.754 1.00 35.22 H new ATOM 0 HA ARG A 9 -1.291 -5.443 -10.622 1.00 43.33 H new ATOM 0 HB2 ARG A 9 -2.516 -6.856 -12.178 1.00 44.12 H new ATOM 0 HB3 ARG A 9 -0.960 -6.397 -12.841 1.00 44.12 H new ATOM 0 HG2 ARG A 9 -0.043 -8.608 -12.319 1.00 74.44 H new ATOM 0 HG3 ARG A 9 -1.542 -9.076 -11.539 1.00 74.44 H new ATOM 0 HD2 ARG A 9 -2.759 -8.751 -13.689 1.00 53.01 H new ATOM 0 HD3 ARG A 9 -1.259 -8.291 -14.468 1.00 53.01 H new ATOM 0 HE ARG A 9 -0.783 -10.809 -13.300 1.00 0.50 H new ATOM 0 HH11 ARG A 9 -2.961 -9.471 -15.762 1.00 4.53 H new ATOM 0 HH12 ARG A 9 -3.041 -10.984 -16.670 1.00 4.53 H new ATOM 0 HH21 ARG A 9 -0.895 -12.730 -14.478 1.00 65.10 H new ATOM 0 HH22 ARG A 9 -1.876 -12.821 -15.944 1.00 65.10 H new ATOM 137 N CYS A 10 -3.001 -7.301 -9.585 1.00 4.53 N ATOM 138 CA CYS A 10 -3.773 -8.088 -8.659 1.00 31.43 C ATOM 139 C CYS A 10 -5.002 -8.613 -9.384 1.00 72.23 C ATOM 140 O CYS A 10 -5.306 -8.137 -10.482 1.00 74.11 O ATOM 141 CB CYS A 10 -4.129 -7.280 -7.380 1.00 21.40 C ATOM 142 SG CYS A 10 -4.916 -5.666 -7.647 1.00 74.25 S ATOM 0 H CYS A 10 -3.565 -6.748 -10.230 1.00 4.53 H new ATOM 0 HA CYS A 10 -3.184 -8.936 -8.310 1.00 31.43 H new ATOM 0 HB2 CYS A 10 -4.792 -7.887 -6.764 1.00 21.40 H new ATOM 0 HB3 CYS A 10 -3.215 -7.125 -6.807 1.00 21.40 H new ATOM 147 N ALA A 11 -5.706 -9.573 -8.792 1.00 15.11 N ATOM 148 CA ALA A 11 -6.896 -10.230 -9.404 1.00 4.15 C ATOM 149 C ALA A 11 -8.137 -9.300 -9.408 1.00 70.53 C ATOM 150 O ALA A 11 -9.287 -9.756 -9.373 1.00 61.44 O ATOM 151 CB ALA A 11 -7.200 -11.499 -8.617 1.00 51.10 C ATOM 0 H ALA A 11 -5.479 -9.933 -7.865 1.00 15.11 H new ATOM 0 HA ALA A 11 -6.669 -10.464 -10.444 1.00 4.15 H new ATOM 0 HB1 ALA A 11 -8.069 -11.996 -9.049 1.00 51.10 H new ATOM 0 HB2 ALA A 11 -6.341 -12.168 -8.660 1.00 51.10 H new ATOM 0 HB3 ALA A 11 -7.408 -11.242 -7.578 1.00 51.10 H new ATOM 157 N THR A 12 -7.877 -8.031 -9.526 1.00 43.52 N ATOM 158 CA THR A 12 -8.856 -6.978 -9.480 1.00 52.12 C ATOM 159 C THR A 12 -8.141 -5.691 -9.921 1.00 41.51 C ATOM 160 O THR A 12 -8.436 -4.581 -9.441 1.00 23.05 O ATOM 161 CB THR A 12 -9.400 -6.835 -8.014 1.00 13.24 C ATOM 162 OG1 THR A 12 -10.332 -5.739 -7.910 1.00 54.50 O ATOM 163 CG2 THR A 12 -8.259 -6.648 -7.014 1.00 52.32 C ATOM 0 H THR A 12 -6.929 -7.682 -9.664 1.00 43.52 H new ATOM 0 HA THR A 12 -9.704 -7.186 -10.132 1.00 52.12 H new ATOM 0 HB THR A 12 -9.923 -7.760 -7.771 1.00 13.24 H new ATOM 0 HG1 THR A 12 -10.018 -4.989 -8.458 1.00 54.50 H new ATOM 0 HG21 THR A 12 -8.669 -6.552 -6.008 1.00 52.32 H new ATOM 0 HG22 THR A 12 -7.595 -7.511 -7.054 1.00 52.32 H new ATOM 0 HG23 THR A 12 -7.699 -5.747 -7.265 1.00 52.32 H new ATOM 171 N ARG A 13 -7.232 -5.849 -10.884 1.00 71.30 N ATOM 172 CA ARG A 13 -6.366 -4.773 -11.323 1.00 21.02 C ATOM 173 C ARG A 13 -7.159 -3.753 -12.144 1.00 34.31 C ATOM 174 O ARG A 13 -7.273 -3.858 -13.360 1.00 60.04 O ATOM 175 CB ARG A 13 -5.166 -5.342 -12.126 1.00 44.33 C ATOM 176 CG ARG A 13 -3.911 -4.453 -12.200 1.00 43.44 C ATOM 177 CD ARG A 13 -4.100 -3.133 -12.920 1.00 10.02 C ATOM 178 NE ARG A 13 -4.368 -3.289 -14.345 1.00 1.44 N ATOM 179 CZ ARG A 13 -4.774 -2.308 -15.158 1.00 13.13 C ATOM 180 NH1 ARG A 13 -5.037 -1.100 -14.675 1.00 32.32 N ATOM 181 NH2 ARG A 13 -4.918 -2.538 -16.450 1.00 41.32 N ATOM 0 H ARG A 13 -7.081 -6.729 -11.377 1.00 71.30 H new ATOM 0 HA ARG A 13 -5.968 -4.258 -10.449 1.00 21.02 H new ATOM 0 HB2 ARG A 13 -4.882 -6.298 -11.686 1.00 44.33 H new ATOM 0 HB3 ARG A 13 -5.501 -5.546 -13.143 1.00 44.33 H new ATOM 0 HG2 ARG A 13 -3.568 -4.250 -11.185 1.00 43.44 H new ATOM 0 HG3 ARG A 13 -3.118 -5.011 -12.699 1.00 43.44 H new ATOM 0 HD2 ARG A 13 -4.925 -2.590 -12.459 1.00 10.02 H new ATOM 0 HD3 ARG A 13 -3.205 -2.524 -12.790 1.00 10.02 H new ATOM 0 HE ARG A 13 -4.236 -4.215 -14.752 1.00 1.44 H new ATOM 0 HH11 ARG A 13 -4.930 -0.915 -13.678 1.00 32.32 H new ATOM 0 HH12 ARG A 13 -5.346 -0.357 -15.301 1.00 32.32 H new ATOM 0 HH21 ARG A 13 -4.720 -3.464 -16.828 1.00 41.32 H new ATOM 0 HH22 ARG A 13 -5.228 -1.789 -17.070 1.00 41.32 H new ATOM 195 N GLU A 14 -7.767 -2.850 -11.438 1.00 32.10 N ATOM 196 CA GLU A 14 -8.488 -1.733 -11.999 1.00 64.23 C ATOM 197 C GLU A 14 -8.508 -0.649 -10.917 1.00 55.21 C ATOM 198 O GLU A 14 -9.283 0.302 -10.943 1.00 53.33 O ATOM 199 CB GLU A 14 -9.924 -2.161 -12.346 1.00 51.40 C ATOM 200 CG GLU A 14 -10.735 -1.106 -13.084 1.00 62.24 C ATOM 201 CD GLU A 14 -12.163 -1.496 -13.248 1.00 60.42 C ATOM 202 OE1 GLU A 14 -12.498 -2.159 -14.244 1.00 43.23 O ATOM 203 OE2 GLU A 14 -12.992 -1.140 -12.368 1.00 33.41 O ATOM 0 H GLU A 14 -7.779 -2.865 -10.418 1.00 32.10 H new ATOM 0 HA GLU A 14 -8.018 -1.371 -12.913 1.00 64.23 H new ATOM 0 HB2 GLU A 14 -9.883 -3.063 -12.957 1.00 51.40 H new ATOM 0 HB3 GLU A 14 -10.444 -2.423 -11.425 1.00 51.40 H new ATOM 0 HG2 GLU A 14 -10.679 -0.163 -12.540 1.00 62.24 H new ATOM 0 HG3 GLU A 14 -10.294 -0.934 -14.066 1.00 62.24 H new ATOM 210 N SER A 15 -7.620 -0.800 -9.975 1.00 4.01 N ATOM 211 CA SER A 15 -7.557 0.082 -8.867 1.00 60.41 C ATOM 212 C SER A 15 -6.119 0.280 -8.438 1.00 40.31 C ATOM 213 O SER A 15 -5.556 -0.531 -7.722 1.00 1.23 O ATOM 214 CB SER A 15 -8.406 -0.469 -7.700 1.00 74.03 C ATOM 215 OG SER A 15 -8.372 0.382 -6.563 1.00 4.44 O ATOM 0 H SER A 15 -6.922 -1.544 -9.963 1.00 4.01 H new ATOM 0 HA SER A 15 -7.963 1.050 -9.161 1.00 60.41 H new ATOM 0 HB2 SER A 15 -9.438 -0.591 -8.030 1.00 74.03 H new ATOM 0 HB3 SER A 15 -8.041 -1.458 -7.423 1.00 74.03 H new ATOM 0 HG SER A 15 -8.923 -0.003 -5.850 1.00 4.44 H new ATOM 221 N LEU A 16 -5.483 1.258 -8.982 1.00 33.05 N ATOM 222 CA LEU A 16 -4.211 1.637 -8.481 1.00 21.12 C ATOM 223 C LEU A 16 -4.462 2.864 -7.658 1.00 61.23 C ATOM 224 O LEU A 16 -4.822 3.911 -8.184 1.00 70.24 O ATOM 225 CB LEU A 16 -3.162 1.837 -9.608 1.00 73.32 C ATOM 226 CG LEU A 16 -1.674 2.040 -9.196 1.00 43.15 C ATOM 227 CD1 LEU A 16 -0.811 2.077 -10.432 1.00 14.21 C ATOM 228 CD2 LEU A 16 -1.481 3.335 -8.437 1.00 74.45 C ATOM 0 H LEU A 16 -5.822 1.808 -9.771 1.00 33.05 H new ATOM 0 HA LEU A 16 -3.763 0.853 -7.870 1.00 21.12 H new ATOM 0 HB2 LEU A 16 -3.210 0.970 -10.267 1.00 73.32 H new ATOM 0 HB3 LEU A 16 -3.466 2.702 -10.197 1.00 73.32 H new ATOM 0 HG LEU A 16 -1.391 1.209 -8.550 1.00 43.15 H new ATOM 0 HD11 LEU A 16 0.231 2.219 -10.144 1.00 14.21 H new ATOM 0 HD12 LEU A 16 -0.913 1.137 -10.975 1.00 14.21 H new ATOM 0 HD13 LEU A 16 -1.126 2.901 -11.071 1.00 14.21 H new ATOM 0 HD21 LEU A 16 -0.431 3.444 -8.165 1.00 74.45 H new ATOM 0 HD22 LEU A 16 -1.782 4.173 -9.065 1.00 74.45 H new ATOM 0 HD23 LEU A 16 -2.090 3.321 -7.533 1.00 74.45 H new ATOM 240 N SER A 17 -4.318 2.730 -6.401 1.00 24.43 N ATOM 241 CA SER A 17 -4.643 3.794 -5.510 1.00 72.14 C ATOM 242 C SER A 17 -3.405 4.473 -4.950 1.00 62.52 C ATOM 243 O SER A 17 -3.488 5.561 -4.365 1.00 21.42 O ATOM 244 CB SER A 17 -5.546 3.259 -4.416 1.00 4.34 C ATOM 245 OG SER A 17 -4.973 2.126 -3.779 1.00 44.41 O ATOM 0 H SER A 17 -3.972 1.884 -5.948 1.00 24.43 H new ATOM 0 HA SER A 17 -5.174 4.569 -6.063 1.00 72.14 H new ATOM 0 HB2 SER A 17 -5.728 4.040 -3.678 1.00 4.34 H new ATOM 0 HB3 SER A 17 -6.513 2.990 -4.840 1.00 4.34 H new ATOM 0 HG SER A 17 -4.982 2.257 -2.808 1.00 44.41 H new ATOM 251 N GLY A 18 -2.277 3.838 -5.123 1.00 55.13 N ATOM 252 CA GLY A 18 -1.043 4.376 -4.653 1.00 41.41 C ATOM 253 C GLY A 18 0.101 3.506 -5.064 1.00 63.22 C ATOM 254 O GLY A 18 -0.119 2.365 -5.494 1.00 63.15 O ATOM 0 H GLY A 18 -2.195 2.936 -5.593 1.00 55.13 H new ATOM 0 HA2 GLY A 18 -0.903 5.381 -5.051 1.00 41.41 H new ATOM 0 HA3 GLY A 18 -1.068 4.463 -3.567 1.00 41.41 H new ATOM 258 N VAL A 19 1.291 4.028 -4.984 1.00 12.24 N ATOM 259 CA VAL A 19 2.498 3.273 -5.265 1.00 73.34 C ATOM 260 C VAL A 19 3.565 3.552 -4.243 1.00 14.00 C ATOM 261 O VAL A 19 3.561 4.594 -3.570 1.00 64.12 O ATOM 262 CB VAL A 19 3.113 3.523 -6.683 1.00 70.12 C ATOM 263 CG1 VAL A 19 2.284 2.911 -7.779 1.00 52.43 C ATOM 264 CG2 VAL A 19 3.309 5.008 -6.938 1.00 12.01 C ATOM 0 H VAL A 19 1.462 4.998 -4.720 1.00 12.24 H new ATOM 0 HA VAL A 19 2.173 2.233 -5.226 1.00 73.34 H new ATOM 0 HB VAL A 19 4.086 3.032 -6.694 1.00 70.12 H new ATOM 0 HG11 VAL A 19 2.751 3.111 -8.743 1.00 52.43 H new ATOM 0 HG12 VAL A 19 2.216 1.834 -7.625 1.00 52.43 H new ATOM 0 HG13 VAL A 19 1.284 3.344 -7.763 1.00 52.43 H new ATOM 0 HG21 VAL A 19 3.737 5.153 -7.930 1.00 12.01 H new ATOM 0 HG22 VAL A 19 2.347 5.517 -6.880 1.00 12.01 H new ATOM 0 HG23 VAL A 19 3.983 5.420 -6.187 1.00 12.01 H new ATOM 274 N CYS A 20 4.446 2.627 -4.125 1.00 72.52 N ATOM 275 CA CYS A 20 5.598 2.738 -3.298 1.00 45.42 C ATOM 276 C CYS A 20 6.726 1.926 -3.867 1.00 64.34 C ATOM 277 O CYS A 20 6.592 0.742 -4.101 1.00 64.41 O ATOM 278 CB CYS A 20 5.305 2.382 -1.823 1.00 21.11 C ATOM 279 SG CYS A 20 4.270 0.918 -1.542 1.00 33.05 S ATOM 0 H CYS A 20 4.385 1.737 -4.619 1.00 72.52 H new ATOM 0 HA CYS A 20 5.904 3.784 -3.291 1.00 45.42 H new ATOM 0 HB2 CYS A 20 6.256 2.233 -1.311 1.00 21.11 H new ATOM 0 HB3 CYS A 20 4.821 3.239 -1.353 1.00 21.11 H new ATOM 284 N GLU A 21 7.824 2.563 -4.120 1.00 34.40 N ATOM 285 CA GLU A 21 8.961 1.875 -4.629 1.00 72.41 C ATOM 286 C GLU A 21 9.851 1.568 -3.490 1.00 11.43 C ATOM 287 O GLU A 21 10.244 2.460 -2.717 1.00 24.43 O ATOM 288 CB GLU A 21 9.644 2.682 -5.743 1.00 22.43 C ATOM 289 CG GLU A 21 10.939 2.082 -6.321 1.00 11.42 C ATOM 290 CD GLU A 21 12.192 2.351 -5.482 1.00 31.13 C ATOM 291 OE1 GLU A 21 12.777 3.446 -5.614 1.00 63.02 O ATOM 292 OE2 GLU A 21 12.612 1.481 -4.686 1.00 33.03 O ATOM 0 H GLU A 21 7.955 3.565 -3.981 1.00 34.40 H new ATOM 0 HA GLU A 21 8.670 0.937 -5.101 1.00 72.41 H new ATOM 0 HB2 GLU A 21 8.932 2.811 -6.558 1.00 22.43 H new ATOM 0 HB3 GLU A 21 9.870 3.676 -5.357 1.00 22.43 H new ATOM 0 HG2 GLU A 21 10.811 1.005 -6.425 1.00 11.42 H new ATOM 0 HG3 GLU A 21 11.095 2.482 -7.323 1.00 11.42 H new ATOM 299 N ILE A 22 10.134 0.316 -3.348 1.00 54.22 N ATOM 300 CA ILE A 22 10.863 -0.164 -2.233 1.00 3.03 C ATOM 301 C ILE A 22 11.926 -1.110 -2.723 1.00 25.03 C ATOM 302 O ILE A 22 11.630 -2.072 -3.431 1.00 3.01 O ATOM 303 CB ILE A 22 9.926 -0.908 -1.252 1.00 1.51 C ATOM 304 CG1 ILE A 22 8.681 -0.048 -0.959 1.00 30.24 C ATOM 305 CG2 ILE A 22 10.681 -1.217 0.036 1.00 22.31 C ATOM 306 CD1 ILE A 22 7.650 -0.737 -0.149 1.00 52.24 C ATOM 0 H ILE A 22 9.860 -0.407 -4.013 1.00 54.22 H new ATOM 0 HA ILE A 22 11.316 0.678 -1.709 1.00 3.03 H new ATOM 0 HB ILE A 22 9.598 -1.845 -1.701 1.00 1.51 H new ATOM 0 HG12 ILE A 22 8.992 0.858 -0.438 1.00 30.24 H new ATOM 0 HG13 ILE A 22 8.237 0.264 -1.904 1.00 30.24 H new ATOM 0 HG21 ILE A 22 10.021 -1.741 0.728 1.00 22.31 H new ATOM 0 HG22 ILE A 22 11.543 -1.845 -0.189 1.00 22.31 H new ATOM 0 HG23 ILE A 22 11.019 -0.286 0.492 1.00 22.31 H new ATOM 0 HD11 ILE A 22 6.807 -0.066 0.014 1.00 52.24 H new ATOM 0 HD12 ILE A 22 7.308 -1.628 -0.676 1.00 52.24 H new ATOM 0 HD13 ILE A 22 8.075 -1.025 0.812 1.00 52.24 H new ATOM 318 N SER A 23 13.150 -0.822 -2.355 1.00 24.21 N ATOM 319 CA SER A 23 14.356 -1.587 -2.733 1.00 25.31 C ATOM 320 C SER A 23 14.480 -1.801 -4.270 1.00 13.44 C ATOM 321 O SER A 23 15.072 -2.786 -4.734 1.00 72.30 O ATOM 322 CB SER A 23 14.411 -2.934 -1.947 1.00 42.24 C ATOM 323 OG SER A 23 13.238 -3.725 -2.128 1.00 71.41 O ATOM 0 H SER A 23 13.363 -0.021 -1.761 1.00 24.21 H new ATOM 0 HA SER A 23 15.223 -0.990 -2.451 1.00 25.31 H new ATOM 0 HB2 SER A 23 15.282 -3.504 -2.271 1.00 42.24 H new ATOM 0 HB3 SER A 23 14.543 -2.725 -0.885 1.00 42.24 H new ATOM 0 HG SER A 23 12.724 -3.379 -2.887 1.00 71.41 H new ATOM 329 N GLY A 24 13.985 -0.833 -5.043 1.00 3.14 N ATOM 330 CA GLY A 24 14.073 -0.899 -6.493 1.00 2.34 C ATOM 331 C GLY A 24 12.927 -1.676 -7.110 1.00 31.53 C ATOM 332 O GLY A 24 12.872 -1.858 -8.323 1.00 74.42 O ATOM 0 H GLY A 24 13.521 0.002 -4.685 1.00 3.14 H new ATOM 0 HA2 GLY A 24 14.082 0.112 -6.899 1.00 2.34 H new ATOM 0 HA3 GLY A 24 15.017 -1.365 -6.776 1.00 2.34 H new ATOM 336 N ARG A 25 12.020 -2.115 -6.283 1.00 13.02 N ATOM 337 CA ARG A 25 10.897 -2.912 -6.699 1.00 21.44 C ATOM 338 C ARG A 25 9.645 -2.054 -6.511 1.00 61.54 C ATOM 339 O ARG A 25 9.491 -1.419 -5.461 1.00 65.43 O ATOM 340 CB ARG A 25 10.875 -4.143 -5.791 1.00 14.13 C ATOM 341 CG ARG A 25 10.010 -5.293 -6.233 1.00 10.10 C ATOM 342 CD ARG A 25 10.166 -6.445 -5.246 1.00 34.02 C ATOM 343 NE ARG A 25 9.523 -7.685 -5.690 1.00 61.14 N ATOM 344 CZ ARG A 25 9.378 -8.787 -4.930 1.00 25.25 C ATOM 345 NH1 ARG A 25 9.705 -8.766 -3.639 1.00 42.55 N ATOM 346 NH2 ARG A 25 8.872 -9.891 -5.460 1.00 5.10 N ATOM 0 H ARG A 25 12.040 -1.926 -5.281 1.00 13.02 H new ATOM 0 HA ARG A 25 10.951 -3.233 -7.739 1.00 21.44 H new ATOM 0 HB2 ARG A 25 11.897 -4.507 -5.686 1.00 14.13 H new ATOM 0 HB3 ARG A 25 10.545 -3.830 -4.801 1.00 14.13 H new ATOM 0 HG2 ARG A 25 8.967 -4.981 -6.284 1.00 10.10 H new ATOM 0 HG3 ARG A 25 10.296 -5.615 -7.234 1.00 10.10 H new ATOM 0 HD2 ARG A 25 11.227 -6.633 -5.084 1.00 34.02 H new ATOM 0 HD3 ARG A 25 9.744 -6.150 -4.285 1.00 34.02 H new ATOM 0 HE ARG A 25 9.159 -7.715 -6.643 1.00 61.14 H new ATOM 0 HH11 ARG A 25 10.068 -7.911 -3.219 1.00 42.55 H new ATOM 0 HH12 ARG A 25 9.592 -9.605 -3.071 1.00 42.55 H new ATOM 0 HH21 ARG A 25 8.594 -9.904 -6.441 1.00 5.10 H new ATOM 0 HH22 ARG A 25 8.761 -10.727 -4.887 1.00 5.10 H new ATOM 360 N LEU A 26 8.761 -2.013 -7.492 1.00 61.51 N ATOM 361 CA LEU A 26 7.630 -1.116 -7.397 1.00 41.33 C ATOM 362 C LEU A 26 6.429 -1.837 -6.816 1.00 31.41 C ATOM 363 O LEU A 26 6.007 -2.884 -7.314 1.00 63.40 O ATOM 364 CB LEU A 26 7.233 -0.561 -8.770 1.00 32.33 C ATOM 365 CG LEU A 26 6.861 0.940 -8.830 1.00 54.51 C ATOM 366 CD1 LEU A 26 5.932 1.369 -7.720 1.00 24.02 C ATOM 367 CD2 LEU A 26 8.093 1.818 -8.924 1.00 3.31 C ATOM 0 H LEU A 26 8.803 -2.576 -8.342 1.00 61.51 H new ATOM 0 HA LEU A 26 7.932 -0.293 -6.749 1.00 41.33 H new ATOM 0 HB2 LEU A 26 8.059 -0.735 -9.460 1.00 32.33 H new ATOM 0 HB3 LEU A 26 6.384 -1.137 -9.138 1.00 32.33 H new ATOM 0 HG LEU A 26 6.295 1.078 -9.751 1.00 54.51 H new ATOM 0 HD11 LEU A 26 5.711 2.432 -7.821 1.00 24.02 H new ATOM 0 HD12 LEU A 26 5.005 0.798 -7.780 1.00 24.02 H new ATOM 0 HD13 LEU A 26 6.408 1.187 -6.756 1.00 24.02 H new ATOM 0 HD21 LEU A 26 7.792 2.865 -8.964 1.00 3.31 H new ATOM 0 HD22 LEU A 26 8.723 1.655 -8.050 1.00 3.31 H new ATOM 0 HD23 LEU A 26 8.651 1.566 -9.826 1.00 3.31 H new ATOM 379 N TYR A 27 5.900 -1.275 -5.782 1.00 60.53 N ATOM 380 CA TYR A 27 4.726 -1.759 -5.142 1.00 23.04 C ATOM 381 C TYR A 27 3.546 -0.849 -5.431 1.00 61.32 C ATOM 382 O TYR A 27 3.641 0.361 -5.322 1.00 22.21 O ATOM 383 CB TYR A 27 4.975 -1.913 -3.640 1.00 70.33 C ATOM 384 CG TYR A 27 5.847 -3.094 -3.319 1.00 54.12 C ATOM 385 CD1 TYR A 27 5.293 -4.355 -3.209 1.00 31.22 C ATOM 386 CD2 TYR A 27 7.220 -2.962 -3.146 1.00 1.14 C ATOM 387 CE1 TYR A 27 6.066 -5.450 -2.935 1.00 63.31 C ATOM 388 CE2 TYR A 27 8.009 -4.063 -2.865 1.00 3.22 C ATOM 389 CZ TYR A 27 7.422 -5.309 -2.763 1.00 24.23 C ATOM 390 OH TYR A 27 8.196 -6.424 -2.485 1.00 3.12 O ATOM 0 H TYR A 27 6.287 -0.438 -5.345 1.00 60.53 H new ATOM 0 HA TYR A 27 4.479 -2.742 -5.542 1.00 23.04 H new ATOM 0 HB2 TYR A 27 5.443 -1.006 -3.258 1.00 70.33 H new ATOM 0 HB3 TYR A 27 4.020 -2.020 -3.126 1.00 70.33 H new ATOM 0 HD1 TYR A 27 4.228 -4.479 -3.342 1.00 31.22 H new ATOM 0 HD2 TYR A 27 7.677 -1.987 -3.232 1.00 1.14 H new ATOM 0 HE1 TYR A 27 5.610 -6.426 -2.854 1.00 63.31 H new ATOM 0 HE2 TYR A 27 9.074 -3.949 -2.727 1.00 3.22 H new ATOM 0 HH TYR A 27 7.789 -7.215 -2.895 1.00 3.12 H new ATOM 400 N ARG A 28 2.466 -1.440 -5.849 1.00 45.32 N ATOM 401 CA ARG A 28 1.231 -0.736 -6.122 1.00 13.13 C ATOM 402 C ARG A 28 0.235 -1.086 -5.087 1.00 70.53 C ATOM 403 O ARG A 28 0.303 -2.148 -4.476 1.00 24.04 O ATOM 404 CB ARG A 28 0.661 -1.139 -7.467 1.00 10.23 C ATOM 405 CG ARG A 28 1.400 -0.624 -8.650 1.00 14.04 C ATOM 406 CD ARG A 28 0.959 -1.344 -9.893 1.00 2.23 C ATOM 407 NE ARG A 28 1.710 -0.932 -11.069 1.00 30.15 N ATOM 408 CZ ARG A 28 2.751 -1.608 -11.572 1.00 15.03 C ATOM 409 NH1 ARG A 28 3.322 -2.589 -10.865 1.00 51.53 N ATOM 410 NH2 ARG A 28 3.255 -1.268 -12.740 1.00 74.01 N ATOM 0 H ARG A 28 2.409 -2.445 -6.016 1.00 45.32 H new ATOM 0 HA ARG A 28 1.444 0.333 -6.123 1.00 13.13 H new ATOM 0 HB2 ARG A 28 0.635 -2.227 -7.521 1.00 10.23 H new ATOM 0 HB3 ARG A 28 -0.371 -0.792 -7.525 1.00 10.23 H new ATOM 0 HG2 ARG A 28 1.225 0.446 -8.760 1.00 14.04 H new ATOM 0 HG3 ARG A 28 2.472 -0.758 -8.505 1.00 14.04 H new ATOM 0 HD2 ARG A 28 1.076 -2.418 -9.748 1.00 2.23 H new ATOM 0 HD3 ARG A 28 -0.102 -1.159 -10.060 1.00 2.23 H new ATOM 0 HE ARG A 28 1.425 -0.073 -11.541 1.00 30.15 H new ATOM 0 HH11 ARG A 28 2.965 -2.825 -9.939 1.00 51.53 H new ATOM 0 HH12 ARG A 28 4.115 -3.101 -11.252 1.00 51.53 H new ATOM 0 HH21 ARG A 28 2.853 -0.490 -13.262 1.00 74.01 H new ATOM 0 HH22 ARG A 28 4.048 -1.783 -13.123 1.00 74.01 H new ATOM 424 N LEU A 29 -0.683 -0.235 -4.894 1.00 70.11 N ATOM 425 CA LEU A 29 -1.703 -0.470 -3.958 1.00 72.54 C ATOM 426 C LEU A 29 -3.021 -0.617 -4.695 1.00 42.01 C ATOM 427 O LEU A 29 -3.417 0.276 -5.437 1.00 5.41 O ATOM 428 CB LEU A 29 -1.759 0.703 -2.964 1.00 2.44 C ATOM 429 CG LEU A 29 -0.422 1.062 -2.291 1.00 61.22 C ATOM 430 CD1 LEU A 29 -0.576 2.193 -1.305 1.00 3.55 C ATOM 431 CD2 LEU A 29 0.195 -0.128 -1.621 1.00 44.20 C ATOM 0 H LEU A 29 -0.752 0.656 -5.385 1.00 70.11 H new ATOM 0 HA LEU A 29 -1.506 -1.386 -3.401 1.00 72.54 H new ATOM 0 HB2 LEU A 29 -2.131 1.584 -3.488 1.00 2.44 H new ATOM 0 HB3 LEU A 29 -2.485 0.464 -2.187 1.00 2.44 H new ATOM 0 HG LEU A 29 0.247 1.394 -3.085 1.00 61.22 H new ATOM 0 HD11 LEU A 29 0.390 2.415 -0.852 1.00 3.55 H new ATOM 0 HD12 LEU A 29 -0.947 3.078 -1.822 1.00 3.55 H new ATOM 0 HD13 LEU A 29 -1.283 1.904 -0.527 1.00 3.55 H new ATOM 0 HD21 LEU A 29 1.137 0.164 -1.157 1.00 44.20 H new ATOM 0 HD22 LEU A 29 -0.483 -0.508 -0.857 1.00 44.20 H new ATOM 0 HD23 LEU A 29 0.381 -0.907 -2.361 1.00 44.20 H new ATOM 443 N CYS A 30 -3.646 -1.766 -4.566 1.00 72.32 N ATOM 444 CA CYS A 30 -4.986 -1.956 -5.081 1.00 64.54 C ATOM 445 C CYS A 30 -5.861 -2.296 -3.922 1.00 54.14 C ATOM 446 O CYS A 30 -5.613 -3.276 -3.215 1.00 22.55 O ATOM 447 CB CYS A 30 -5.078 -3.009 -6.235 1.00 23.32 C ATOM 448 SG CYS A 30 -4.455 -4.661 -5.917 1.00 73.40 S ATOM 0 H CYS A 30 -3.248 -2.586 -4.108 1.00 72.32 H new ATOM 0 HA CYS A 30 -5.322 -1.033 -5.555 1.00 64.54 H new ATOM 0 HB2 CYS A 30 -6.125 -3.097 -6.525 1.00 23.32 H new ATOM 0 HB3 CYS A 30 -4.542 -2.609 -7.096 1.00 23.32 H new ATOM 453 N CYS A 31 -6.851 -1.500 -3.679 1.00 62.22 N ATOM 454 CA CYS A 31 -7.609 -1.676 -2.477 1.00 1.43 C ATOM 455 C CYS A 31 -9.021 -2.136 -2.792 1.00 63.24 C ATOM 456 O CYS A 31 -9.575 -1.802 -3.846 1.00 74.24 O ATOM 457 CB CYS A 31 -7.595 -0.381 -1.674 1.00 44.41 C ATOM 458 SG CYS A 31 -8.076 -0.578 0.061 1.00 71.21 S ATOM 0 H CYS A 31 -7.152 -0.734 -4.282 1.00 62.22 H new ATOM 0 HA CYS A 31 -7.152 -2.458 -1.870 1.00 1.43 H new ATOM 0 HB2 CYS A 31 -6.594 0.048 -1.715 1.00 44.41 H new ATOM 0 HB3 CYS A 31 -8.268 0.334 -2.147 1.00 44.41 H new ATOM 463 N ARG A 32 -9.586 -2.915 -1.901 1.00 75.14 N ATOM 464 CA ARG A 32 -10.905 -3.496 -2.087 1.00 44.05 C ATOM 465 C ARG A 32 -11.784 -3.185 -0.877 1.00 55.51 C ATOM 466 O ARG A 32 -11.260 -2.868 0.217 1.00 52.01 O ATOM 467 CB ARG A 32 -10.771 -5.024 -2.280 1.00 32.35 C ATOM 468 CG ARG A 32 -10.187 -5.746 -1.074 1.00 62.34 C ATOM 469 CD ARG A 32 -9.928 -7.225 -1.335 1.00 63.34 C ATOM 470 NE ARG A 32 -11.138 -7.964 -1.741 1.00 70.43 N ATOM 471 CZ ARG A 32 -11.402 -9.243 -1.412 1.00 73.42 C ATOM 472 NH1 ARG A 32 -10.592 -9.902 -0.589 1.00 40.11 N ATOM 473 NH2 ARG A 32 -12.482 -9.849 -1.900 1.00 73.43 N ATOM 0 H ARG A 32 -9.144 -3.169 -1.017 1.00 75.14 H new ATOM 0 HA ARG A 32 -11.372 -3.067 -2.974 1.00 44.05 H new ATOM 0 HB2 ARG A 32 -11.754 -5.441 -2.500 1.00 32.35 H new ATOM 0 HB3 ARG A 32 -10.141 -5.217 -3.148 1.00 32.35 H new ATOM 0 HG2 ARG A 32 -9.253 -5.264 -0.786 1.00 62.34 H new ATOM 0 HG3 ARG A 32 -10.870 -5.645 -0.231 1.00 62.34 H new ATOM 0 HD2 ARG A 32 -9.172 -7.323 -2.114 1.00 63.34 H new ATOM 0 HD3 ARG A 32 -9.518 -7.680 -0.434 1.00 63.34 H new ATOM 0 HE ARG A 32 -11.824 -7.471 -2.312 1.00 70.43 H new ATOM 0 HH11 ARG A 32 -9.768 -9.439 -0.205 1.00 40.11 H new ATOM 0 HH12 ARG A 32 -10.794 -10.871 -0.342 1.00 40.11 H new ATOM 0 HH21 ARG A 32 -13.111 -9.345 -2.524 1.00 73.43 H new ATOM 0 HH22 ARG A 32 -12.680 -10.818 -1.650 1.00 73.43 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -9.774 6.118 -5.460 1.00 33.40 N ATOM 489 CA ALA B 101 -9.115 5.598 -4.272 1.00 32.13 C ATOM 490 C ALA B 101 -7.708 6.162 -4.161 1.00 21.23 C ATOM 491 O ALA B 101 -6.931 6.116 -5.122 1.00 64.20 O ATOM 492 CB ALA B 101 -9.073 4.077 -4.313 1.00 54.13 C ATOM 0 HA ALA B 101 -9.684 5.906 -3.395 1.00 32.13 H new ATOM 0 HB1 ALA B 101 -8.577 3.702 -3.418 1.00 54.13 H new ATOM 0 HB2 ALA B 101 -10.090 3.686 -4.355 1.00 54.13 H new ATOM 0 HB3 ALA B 101 -8.522 3.752 -5.196 1.00 54.13 H new ATOM 498 N THR B 102 -7.379 6.706 -3.027 1.00 31.54 N ATOM 499 CA THR B 102 -6.066 7.233 -2.838 1.00 74.23 C ATOM 500 C THR B 102 -5.475 6.630 -1.578 1.00 64.03 C ATOM 501 O THR B 102 -5.935 6.907 -0.466 1.00 65.03 O ATOM 502 CB THR B 102 -6.123 8.767 -2.722 1.00 4.12 C ATOM 503 OG1 THR B 102 -6.907 9.282 -3.817 1.00 14.11 O ATOM 504 CG2 THR B 102 -4.724 9.368 -2.784 1.00 31.45 C ATOM 0 H THR B 102 -8.001 6.795 -2.223 1.00 31.54 H new ATOM 0 HA THR B 102 -5.439 6.979 -3.693 1.00 74.23 H new ATOM 0 HB THR B 102 -6.572 9.035 -1.766 1.00 4.12 H new ATOM 0 HG1 THR B 102 -6.953 10.259 -3.755 1.00 14.11 H new ATOM 0 HG21 THR B 102 -4.790 10.453 -2.700 1.00 31.45 H new ATOM 0 HG22 THR B 102 -4.123 8.976 -1.963 1.00 31.45 H new ATOM 0 HG23 THR B 102 -4.257 9.105 -3.733 1.00 31.45 H new ATOM 512 N CYS B 103 -4.471 5.818 -1.749 1.00 2.42 N ATOM 513 CA CYS B 103 -3.853 5.134 -0.644 1.00 4.33 C ATOM 514 C CYS B 103 -2.355 5.426 -0.712 1.00 33.01 C ATOM 515 O CYS B 103 -1.880 5.957 -1.727 1.00 25.23 O ATOM 516 CB CYS B 103 -4.076 3.604 -0.758 1.00 22.43 C ATOM 517 SG CYS B 103 -5.812 2.990 -1.050 1.00 53.52 S ATOM 0 H CYS B 103 -4.056 5.610 -2.657 1.00 2.42 H new ATOM 0 HA CYS B 103 -4.286 5.474 0.297 1.00 4.33 H new ATOM 0 HB2 CYS B 103 -3.451 3.235 -1.571 1.00 22.43 H new ATOM 0 HB3 CYS B 103 -3.709 3.144 0.160 1.00 22.43 H new ATOM 522 N TYR B 104 -1.616 5.087 0.331 1.00 21.21 N ATOM 523 CA TYR B 104 -0.180 5.303 0.365 1.00 2.54 C ATOM 524 C TYR B 104 0.497 4.431 1.401 1.00 53.44 C ATOM 525 O TYR B 104 -0.101 4.093 2.438 1.00 15.11 O ATOM 526 CB TYR B 104 0.215 6.803 0.473 1.00 60.04 C ATOM 527 CG TYR B 104 -0.474 7.608 1.564 1.00 74.20 C ATOM 528 CD1 TYR B 104 0.040 7.681 2.853 1.00 71.22 C ATOM 529 CD2 TYR B 104 -1.631 8.328 1.280 1.00 71.04 C ATOM 530 CE1 TYR B 104 -0.584 8.446 3.824 1.00 73.02 C ATOM 531 CE2 TYR B 104 -2.259 9.085 2.242 1.00 51.21 C ATOM 532 CZ TYR B 104 -1.735 9.146 3.510 1.00 54.02 C ATOM 533 OH TYR B 104 -2.357 9.920 4.470 1.00 42.34 O ATOM 0 H TYR B 104 -1.993 4.656 1.175 1.00 21.21 H new ATOM 0 HA TYR B 104 0.202 4.984 -0.605 1.00 2.54 H new ATOM 0 HB2 TYR B 104 1.292 6.862 0.633 1.00 60.04 H new ATOM 0 HB3 TYR B 104 0.009 7.280 -0.485 1.00 60.04 H new ATOM 0 HD1 TYR B 104 0.938 7.134 3.101 1.00 71.22 H new ATOM 0 HD2 TYR B 104 -2.045 8.292 0.283 1.00 71.04 H new ATOM 0 HE1 TYR B 104 -0.174 8.496 4.822 1.00 73.02 H new ATOM 0 HE2 TYR B 104 -3.160 9.629 2.001 1.00 51.21 H new ATOM 0 HH TYR B 104 -3.151 10.345 4.084 1.00 42.34 H new ATOM 543 N CYS B 105 1.721 4.052 1.107 1.00 71.34 N ATOM 544 CA CYS B 105 2.477 3.141 1.932 1.00 43.32 C ATOM 545 C CYS B 105 3.267 3.924 2.985 1.00 23.00 C ATOM 546 O CYS B 105 4.184 4.667 2.647 1.00 44.34 O ATOM 547 CB CYS B 105 3.455 2.355 1.045 1.00 62.30 C ATOM 548 SG CYS B 105 2.705 1.651 -0.460 1.00 43.32 S ATOM 0 H CYS B 105 2.223 4.372 0.279 1.00 71.34 H new ATOM 0 HA CYS B 105 1.794 2.455 2.434 1.00 43.32 H new ATOM 0 HB2 CYS B 105 4.273 3.014 0.755 1.00 62.30 H new ATOM 0 HB3 CYS B 105 3.890 1.546 1.632 1.00 62.30 H new ATOM 553 N ARG B 106 2.908 3.773 4.239 1.00 10.23 N ATOM 554 CA ARG B 106 3.596 4.457 5.328 1.00 12.34 C ATOM 555 C ARG B 106 4.126 3.485 6.347 1.00 22.40 C ATOM 556 O ARG B 106 3.486 2.511 6.666 1.00 44.52 O ATOM 557 CB ARG B 106 2.741 5.602 5.938 1.00 54.23 C ATOM 558 CG ARG B 106 1.272 5.267 6.183 1.00 62.22 C ATOM 559 CD ARG B 106 1.032 4.300 7.330 1.00 22.15 C ATOM 560 NE ARG B 106 -0.375 3.833 7.367 1.00 5.03 N ATOM 561 CZ ARG B 106 -1.052 3.425 8.461 1.00 51.52 C ATOM 562 NH1 ARG B 106 -0.513 3.532 9.658 1.00 13.41 N ATOM 563 NH2 ARG B 106 -2.269 2.895 8.338 1.00 31.02 N ATOM 0 H ARG B 106 2.136 3.178 4.540 1.00 10.23 H new ATOM 0 HA ARG B 106 4.471 4.951 4.906 1.00 12.34 H new ATOM 0 HB2 ARG B 106 3.190 5.902 6.885 1.00 54.23 H new ATOM 0 HB3 ARG B 106 2.793 6.464 5.273 1.00 54.23 H new ATOM 0 HG2 ARG B 106 0.730 6.191 6.383 1.00 62.22 H new ATOM 0 HG3 ARG B 106 0.852 4.842 5.271 1.00 62.22 H new ATOM 0 HD2 ARG B 106 1.698 3.443 7.229 1.00 22.15 H new ATOM 0 HD3 ARG B 106 1.279 4.786 8.274 1.00 22.15 H new ATOM 0 HE ARG B 106 -0.880 3.819 6.481 1.00 5.03 H new ATOM 0 HH11 ARG B 106 0.422 3.925 9.763 1.00 13.41 H new ATOM 0 HH12 ARG B 106 -1.031 3.221 10.480 1.00 13.41 H new ATOM 0 HH21 ARG B 106 -2.692 2.797 7.415 1.00 31.02 H new ATOM 0 HH22 ARG B 106 -2.778 2.588 9.167 1.00 31.02 H new ATOM 577 N THR B 107 5.271 3.763 6.863 1.00 63.44 N ATOM 578 CA THR B 107 5.950 2.832 7.747 1.00 53.15 C ATOM 579 C THR B 107 5.573 3.034 9.196 1.00 40.32 C ATOM 580 O THR B 107 6.065 2.344 10.087 1.00 51.35 O ATOM 581 CB THR B 107 7.470 2.912 7.571 1.00 10.24 C ATOM 582 OG1 THR B 107 7.911 4.259 7.771 1.00 65.21 O ATOM 583 CG2 THR B 107 7.850 2.472 6.182 1.00 31.15 C ATOM 0 H THR B 107 5.776 4.633 6.696 1.00 63.44 H new ATOM 0 HA THR B 107 5.618 1.834 7.463 1.00 53.15 H new ATOM 0 HB THR B 107 7.943 2.258 8.303 1.00 10.24 H new ATOM 0 HG1 THR B 107 8.884 4.305 7.659 1.00 65.21 H new ATOM 0 HG21 THR B 107 8.932 2.532 6.065 1.00 31.15 H new ATOM 0 HG22 THR B 107 7.524 1.444 6.024 1.00 31.15 H new ATOM 0 HG23 THR B 107 7.369 3.121 5.450 1.00 31.15 H new ATOM 591 N GLY B 108 4.690 3.939 9.418 1.00 51.43 N ATOM 592 CA GLY B 108 4.270 4.237 10.725 1.00 73.32 C ATOM 593 C GLY B 108 2.861 4.637 10.698 1.00 72.22 C ATOM 594 O GLY B 108 2.022 3.883 10.244 1.00 65.45 O ATOM 0 H GLY B 108 4.240 4.493 8.689 1.00 51.43 H new ATOM 0 HA2 GLY B 108 4.401 3.368 11.369 1.00 73.32 H new ATOM 0 HA3 GLY B 108 4.880 5.038 11.142 1.00 73.32 H new ATOM 598 N ARG B 109 2.594 5.813 11.118 1.00 61.22 N ATOM 599 CA ARG B 109 1.260 6.331 11.117 1.00 5.12 C ATOM 600 C ARG B 109 1.116 7.349 9.977 1.00 44.15 C ATOM 601 O ARG B 109 2.070 7.600 9.235 1.00 13.14 O ATOM 602 CB ARG B 109 0.961 6.987 12.469 1.00 53.43 C ATOM 603 CG ARG B 109 1.883 8.130 12.807 1.00 4.44 C ATOM 604 CD ARG B 109 1.621 8.680 14.188 1.00 23.24 C ATOM 605 NE ARG B 109 2.505 9.798 14.497 1.00 22.23 N ATOM 606 CZ ARG B 109 2.467 10.522 15.614 1.00 73.30 C ATOM 607 NH1 ARG B 109 1.612 10.215 16.581 1.00 73.43 N ATOM 608 NH2 ARG B 109 3.308 11.532 15.776 1.00 1.11 N ATOM 0 H ARG B 109 3.295 6.460 11.479 1.00 61.22 H new ATOM 0 HA ARG B 109 0.546 5.522 10.961 1.00 5.12 H new ATOM 0 HB2 ARG B 109 -0.067 7.350 12.467 1.00 53.43 H new ATOM 0 HB3 ARG B 109 1.031 6.232 13.252 1.00 53.43 H new ATOM 0 HG2 ARG B 109 2.917 7.793 12.742 1.00 4.44 H new ATOM 0 HG3 ARG B 109 1.760 8.925 12.071 1.00 4.44 H new ATOM 0 HD2 ARG B 109 0.583 9.005 14.260 1.00 23.24 H new ATOM 0 HD3 ARG B 109 1.760 7.891 14.927 1.00 23.24 H new ATOM 0 HE ARG B 109 3.209 10.045 13.802 1.00 22.23 H new ATOM 0 HH11 ARG B 109 0.980 9.422 16.470 1.00 73.43 H new ATOM 0 HH12 ARG B 109 1.586 10.772 17.435 1.00 73.43 H new ATOM 0 HH21 ARG B 109 3.984 11.755 15.046 1.00 1.11 H new ATOM 0 HH22 ARG B 109 3.280 12.087 16.631 1.00 1.11 H new ATOM 622 N CYS B 110 -0.053 7.892 9.825 1.00 53.54 N ATOM 623 CA CYS B 110 -0.320 8.925 8.854 1.00 71.22 C ATOM 624 C CYS B 110 -1.108 10.029 9.530 1.00 61.14 C ATOM 625 O CYS B 110 -1.563 9.825 10.667 1.00 21.25 O ATOM 626 CB CYS B 110 -0.959 8.360 7.546 1.00 13.12 C ATOM 627 SG CYS B 110 -2.227 7.084 7.761 1.00 52.04 S ATOM 0 H CYS B 110 -0.868 7.629 10.380 1.00 53.54 H new ATOM 0 HA CYS B 110 0.613 9.363 8.501 1.00 71.22 H new ATOM 0 HB2 CYS B 110 -1.399 9.190 6.993 1.00 13.12 H new ATOM 0 HB3 CYS B 110 -0.162 7.950 6.925 1.00 13.12 H new ATOM 632 N ALA B 111 -1.266 11.190 8.885 1.00 4.01 N ATOM 633 CA ALA B 111 -1.924 12.333 9.535 1.00 44.52 C ATOM 634 C ALA B 111 -3.387 12.024 9.709 1.00 72.11 C ATOM 635 O ALA B 111 -4.010 12.430 10.694 1.00 63.24 O ATOM 636 CB ALA B 111 -1.731 13.604 8.720 1.00 63.15 C ATOM 0 H ALA B 111 -0.954 11.364 7.930 1.00 4.01 H new ATOM 0 HA ALA B 111 -1.473 12.501 10.513 1.00 44.52 H new ATOM 0 HB1 ALA B 111 -2.226 14.436 9.221 1.00 63.15 H new ATOM 0 HB2 ALA B 111 -0.666 13.818 8.627 1.00 63.15 H new ATOM 0 HB3 ALA B 111 -2.162 13.469 7.728 1.00 63.15 H new ATOM 642 N THR B 112 -3.926 11.306 8.767 1.00 74.44 N ATOM 643 CA THR B 112 -5.192 10.697 8.948 1.00 41.42 C ATOM 644 C THR B 112 -4.921 9.481 9.871 1.00 24.15 C ATOM 645 O THR B 112 -4.267 8.511 9.475 1.00 13.21 O ATOM 646 CB THR B 112 -5.825 10.292 7.569 1.00 22.43 C ATOM 647 OG1 THR B 112 -7.058 9.584 7.739 1.00 32.12 O ATOM 648 CG2 THR B 112 -4.851 9.492 6.696 1.00 63.30 C ATOM 0 H THR B 112 -3.495 11.132 7.859 1.00 74.44 H new ATOM 0 HA THR B 112 -5.922 11.369 9.399 1.00 41.42 H new ATOM 0 HB THR B 112 -6.042 11.222 7.045 1.00 22.43 H new ATOM 0 HG1 THR B 112 -7.424 9.349 6.861 1.00 32.12 H new ATOM 0 HG21 THR B 112 -5.334 9.235 5.753 1.00 63.30 H new ATOM 0 HG22 THR B 112 -3.963 10.093 6.497 1.00 63.30 H new ATOM 0 HG23 THR B 112 -4.562 8.579 7.216 1.00 63.30 H new ATOM 656 N ARG B 113 -5.359 9.562 11.104 1.00 11.32 N ATOM 657 CA ARG B 113 -4.941 8.604 12.107 1.00 2.23 C ATOM 658 C ARG B 113 -5.457 7.194 12.065 1.00 24.20 C ATOM 659 O ARG B 113 -6.423 6.816 12.725 1.00 42.13 O ATOM 660 CB ARG B 113 -4.710 9.178 13.485 1.00 34.34 C ATOM 661 CG ARG B 113 -3.370 9.892 13.592 1.00 22.13 C ATOM 662 CD ARG B 113 -2.218 8.873 13.662 1.00 52.30 C ATOM 663 NE ARG B 113 -2.286 8.121 14.925 1.00 74.04 N ATOM 664 CZ ARG B 113 -2.049 6.815 15.086 1.00 14.30 C ATOM 665 NH1 ARG B 113 -1.722 6.056 14.057 1.00 14.45 N ATOM 666 NH2 ARG B 113 -2.141 6.279 16.284 1.00 13.43 N ATOM 0 H ARG B 113 -6.003 10.278 11.440 1.00 11.32 H new ATOM 0 HA ARG B 113 -3.949 8.392 11.710 1.00 2.23 H new ATOM 0 HB2 ARG B 113 -5.512 9.876 13.725 1.00 34.34 H new ATOM 0 HB3 ARG B 113 -4.753 8.377 14.223 1.00 34.34 H new ATOM 0 HG2 ARG B 113 -3.231 10.548 12.732 1.00 22.13 H new ATOM 0 HG3 ARG B 113 -3.358 10.524 14.480 1.00 22.13 H new ATOM 0 HD2 ARG B 113 -2.277 8.187 12.817 1.00 52.30 H new ATOM 0 HD3 ARG B 113 -1.261 9.389 13.588 1.00 52.30 H new ATOM 0 HE ARG B 113 -2.539 8.648 15.761 1.00 74.04 H new ATOM 0 HH11 ARG B 113 -1.647 6.464 13.125 1.00 14.45 H new ATOM 0 HH12 ARG B 113 -1.544 5.061 14.193 1.00 14.45 H new ATOM 0 HH21 ARG B 113 -2.392 6.859 17.084 1.00 13.43 H new ATOM 0 HH22 ARG B 113 -1.961 5.283 16.412 1.00 13.43 H new ATOM 680 N GLU B 114 -4.786 6.461 11.233 1.00 33.52 N ATOM 681 CA GLU B 114 -4.848 5.045 11.099 1.00 64.53 C ATOM 682 C GLU B 114 -6.163 4.433 10.673 1.00 24.12 C ATOM 683 O GLU B 114 -7.024 4.083 11.481 1.00 73.04 O ATOM 684 CB GLU B 114 -4.177 4.292 12.252 1.00 71.13 C ATOM 685 CG GLU B 114 -4.172 2.787 12.053 1.00 42.31 C ATOM 686 CD GLU B 114 -3.305 2.062 13.034 1.00 23.34 C ATOM 687 OE1 GLU B 114 -3.756 1.771 14.161 1.00 1.33 O ATOM 688 OE2 GLU B 114 -2.147 1.797 12.699 1.00 35.51 O ATOM 0 H GLU B 114 -4.126 6.877 10.576 1.00 33.52 H new ATOM 0 HA GLU B 114 -4.237 4.890 10.210 1.00 64.53 H new ATOM 0 HB2 GLU B 114 -3.150 4.642 12.359 1.00 71.13 H new ATOM 0 HB3 GLU B 114 -4.693 4.528 13.182 1.00 71.13 H new ATOM 0 HG2 GLU B 114 -5.193 2.413 12.136 1.00 42.31 H new ATOM 0 HG3 GLU B 114 -3.831 2.562 11.042 1.00 42.31 H new ATOM 695 N SER B 115 -6.298 4.356 9.401 1.00 73.43 N ATOM 696 CA SER B 115 -7.245 3.539 8.774 1.00 42.25 C ATOM 697 C SER B 115 -6.390 2.514 8.084 1.00 42.51 C ATOM 698 O SER B 115 -6.056 2.634 6.900 1.00 51.52 O ATOM 699 CB SER B 115 -8.116 4.316 7.775 1.00 41.02 C ATOM 700 OG SER B 115 -9.121 3.494 7.199 1.00 14.53 O ATOM 0 H SER B 115 -5.722 4.887 8.748 1.00 73.43 H new ATOM 0 HA SER B 115 -7.962 3.108 9.473 1.00 42.25 H new ATOM 0 HB2 SER B 115 -8.584 5.161 8.281 1.00 41.02 H new ATOM 0 HB3 SER B 115 -7.486 4.726 6.986 1.00 41.02 H new ATOM 0 HG SER B 115 -9.656 4.023 6.571 1.00 14.53 H new ATOM 706 N LEU B 116 -5.893 1.593 8.882 1.00 35.20 N ATOM 707 CA LEU B 116 -4.962 0.617 8.415 1.00 52.42 C ATOM 708 C LEU B 116 -5.744 -0.455 7.733 1.00 61.20 C ATOM 709 O LEU B 116 -6.550 -1.161 8.345 1.00 12.04 O ATOM 710 CB LEU B 116 -4.081 0.113 9.595 1.00 52.21 C ATOM 711 CG LEU B 116 -2.839 -0.776 9.320 1.00 5.11 C ATOM 712 CD1 LEU B 116 -2.128 -1.029 10.629 1.00 22.11 C ATOM 713 CD2 LEU B 116 -3.232 -2.102 8.704 1.00 53.04 C ATOM 0 H LEU B 116 -6.130 1.509 9.871 1.00 35.20 H new ATOM 0 HA LEU B 116 -4.259 1.030 7.692 1.00 52.42 H new ATOM 0 HB2 LEU B 116 -3.735 0.992 10.138 1.00 52.21 H new ATOM 0 HB3 LEU B 116 -4.732 -0.442 10.270 1.00 52.21 H new ATOM 0 HG LEU B 116 -2.188 -0.256 8.617 1.00 5.11 H new ATOM 0 HD11 LEU B 116 -1.252 -1.653 10.453 1.00 22.11 H new ATOM 0 HD12 LEU B 116 -1.815 -0.079 11.063 1.00 22.11 H new ATOM 0 HD13 LEU B 116 -2.803 -1.538 11.317 1.00 22.11 H new ATOM 0 HD21 LEU B 116 -2.338 -2.699 8.525 1.00 53.04 H new ATOM 0 HD22 LEU B 116 -3.895 -2.637 9.384 1.00 53.04 H new ATOM 0 HD23 LEU B 116 -3.746 -1.926 7.759 1.00 53.04 H new ATOM 725 N SER B 117 -5.525 -0.545 6.491 1.00 14.41 N ATOM 726 CA SER B 117 -6.269 -1.410 5.649 1.00 44.43 C ATOM 727 C SER B 117 -5.430 -2.564 5.152 1.00 44.03 C ATOM 728 O SER B 117 -5.958 -3.549 4.617 1.00 35.13 O ATOM 729 CB SER B 117 -6.789 -0.579 4.508 1.00 62.20 C ATOM 730 OG SER B 117 -5.734 0.170 3.929 1.00 25.34 O ATOM 0 H SER B 117 -4.806 -0.009 6.005 1.00 14.41 H new ATOM 0 HA SER B 117 -7.094 -1.858 6.203 1.00 44.43 H new ATOM 0 HB2 SER B 117 -7.243 -1.224 3.756 1.00 62.20 H new ATOM 0 HB3 SER B 117 -7.570 0.093 4.864 1.00 62.20 H new ATOM 0 HG SER B 117 -6.000 0.473 3.036 1.00 25.34 H new ATOM 736 N GLY B 118 -4.143 -2.444 5.318 1.00 74.34 N ATOM 737 CA GLY B 118 -3.255 -3.459 4.890 1.00 54.30 C ATOM 738 C GLY B 118 -1.862 -3.183 5.347 1.00 5.45 C ATOM 739 O GLY B 118 -1.555 -2.056 5.762 1.00 24.10 O ATOM 0 H GLY B 118 -3.693 -1.639 5.753 1.00 74.34 H new ATOM 0 HA2 GLY B 118 -3.584 -4.422 5.279 1.00 54.30 H new ATOM 0 HA3 GLY B 118 -3.277 -3.530 3.803 1.00 54.30 H new ATOM 743 N VAL B 119 -1.040 -4.188 5.299 1.00 10.54 N ATOM 744 CA VAL B 119 0.353 -4.104 5.670 1.00 34.15 C ATOM 745 C VAL B 119 1.198 -4.911 4.745 1.00 4.42 C ATOM 746 O VAL B 119 0.740 -5.889 4.150 1.00 13.23 O ATOM 747 CB VAL B 119 0.651 -4.564 7.129 1.00 50.43 C ATOM 748 CG1 VAL B 119 0.264 -3.510 8.130 1.00 21.14 C ATOM 749 CG2 VAL B 119 -0.059 -5.876 7.445 1.00 74.21 C ATOM 0 H VAL B 119 -1.322 -5.119 4.993 1.00 10.54 H new ATOM 0 HA VAL B 119 0.598 -3.044 5.601 1.00 34.15 H new ATOM 0 HB VAL B 119 1.727 -4.723 7.204 1.00 50.43 H new ATOM 0 HG11 VAL B 119 0.486 -3.865 9.136 1.00 21.14 H new ATOM 0 HG12 VAL B 119 0.828 -2.598 7.934 1.00 21.14 H new ATOM 0 HG13 VAL B 119 -0.803 -3.302 8.046 1.00 21.14 H new ATOM 0 HG21 VAL B 119 0.166 -6.174 8.469 1.00 74.21 H new ATOM 0 HG22 VAL B 119 -1.135 -5.743 7.334 1.00 74.21 H new ATOM 0 HG23 VAL B 119 0.284 -6.650 6.758 1.00 74.21 H new ATOM 759 N CYS B 120 2.392 -4.489 4.604 1.00 5.02 N ATOM 760 CA CYS B 120 3.381 -5.172 3.850 1.00 13.21 C ATOM 761 C CYS B 120 4.727 -4.890 4.461 1.00 24.34 C ATOM 762 O CYS B 120 5.166 -3.761 4.508 1.00 12.41 O ATOM 763 CB CYS B 120 3.320 -4.771 2.352 1.00 4.25 C ATOM 764 SG CYS B 120 3.316 -2.988 2.005 1.00 51.41 S ATOM 0 H CYS B 120 2.728 -3.623 5.025 1.00 5.02 H new ATOM 0 HA CYS B 120 3.198 -6.246 3.882 1.00 13.21 H new ATOM 0 HB2 CYS B 120 4.173 -5.219 1.841 1.00 4.25 H new ATOM 0 HB3 CYS B 120 2.422 -5.208 1.916 1.00 4.25 H new ATOM 769 N GLU B 121 5.375 -5.892 4.963 1.00 62.24 N ATOM 770 CA GLU B 121 6.651 -5.668 5.547 1.00 44.10 C ATOM 771 C GLU B 121 7.671 -6.006 4.505 1.00 72.10 C ATOM 772 O GLU B 121 7.872 -7.167 4.145 1.00 60.23 O ATOM 773 CB GLU B 121 6.836 -6.500 6.804 1.00 63.30 C ATOM 774 CG GLU B 121 8.126 -6.209 7.548 1.00 2.32 C ATOM 775 CD GLU B 121 8.345 -7.130 8.715 1.00 54.14 C ATOM 776 OE1 GLU B 121 7.667 -6.985 9.737 1.00 52.53 O ATOM 777 OE2 GLU B 121 9.179 -8.038 8.619 1.00 30.32 O ATOM 0 H GLU B 121 5.046 -6.857 4.979 1.00 62.24 H new ATOM 0 HA GLU B 121 6.757 -4.629 5.859 1.00 44.10 H new ATOM 0 HB2 GLU B 121 5.994 -6.322 7.473 1.00 63.30 H new ATOM 0 HB3 GLU B 121 6.813 -7.556 6.536 1.00 63.30 H new ATOM 0 HG2 GLU B 121 8.966 -6.297 6.859 1.00 2.32 H new ATOM 0 HG3 GLU B 121 8.111 -5.178 7.902 1.00 2.32 H new ATOM 784 N ILE B 122 8.279 -4.987 3.998 1.00 21.01 N ATOM 785 CA ILE B 122 9.157 -5.104 2.885 1.00 0.32 C ATOM 786 C ILE B 122 10.498 -4.562 3.285 1.00 62.12 C ATOM 787 O ILE B 122 10.571 -3.518 3.926 1.00 41.34 O ATOM 788 CB ILE B 122 8.597 -4.290 1.686 1.00 1.22 C ATOM 789 CG1 ILE B 122 7.130 -4.691 1.434 1.00 51.21 C ATOM 790 CG2 ILE B 122 9.441 -4.535 0.439 1.00 75.23 C ATOM 791 CD1 ILE B 122 6.454 -3.913 0.347 1.00 63.32 C ATOM 0 H ILE B 122 8.178 -4.035 4.351 1.00 21.01 H new ATOM 0 HA ILE B 122 9.248 -6.148 2.586 1.00 0.32 H new ATOM 0 HB ILE B 122 8.640 -3.227 1.921 1.00 1.22 H new ATOM 0 HG12 ILE B 122 7.094 -5.751 1.182 1.00 51.21 H new ATOM 0 HG13 ILE B 122 6.567 -4.564 2.359 1.00 51.21 H new ATOM 0 HG21 ILE B 122 9.037 -3.958 -0.393 1.00 75.23 H new ATOM 0 HG22 ILE B 122 10.469 -4.226 0.629 1.00 75.23 H new ATOM 0 HG23 ILE B 122 9.421 -5.596 0.189 1.00 75.23 H new ATOM 0 HD11 ILE B 122 5.426 -4.260 0.237 1.00 63.32 H new ATOM 0 HD12 ILE B 122 6.454 -2.854 0.604 1.00 63.32 H new ATOM 0 HD13 ILE B 122 6.989 -4.059 -0.591 1.00 63.32 H new ATOM 803 N SER B 123 11.547 -5.281 2.935 1.00 72.11 N ATOM 804 CA SER B 123 12.938 -4.931 3.262 1.00 52.20 C ATOM 805 C SER B 123 13.143 -4.746 4.784 1.00 15.24 C ATOM 806 O SER B 123 13.998 -3.978 5.227 1.00 74.12 O ATOM 807 CB SER B 123 13.424 -3.695 2.431 1.00 23.35 C ATOM 808 OG SER B 123 12.603 -2.540 2.610 1.00 52.45 O ATOM 0 H SER B 123 11.466 -6.147 2.403 1.00 72.11 H new ATOM 0 HA SER B 123 13.568 -5.772 2.972 1.00 52.20 H new ATOM 0 HB2 SER B 123 14.448 -3.453 2.716 1.00 23.35 H new ATOM 0 HB3 SER B 123 13.442 -3.960 1.374 1.00 23.35 H new ATOM 0 HG SER B 123 12.031 -2.664 3.396 1.00 52.45 H new ATOM 814 N GLY B 124 12.381 -5.521 5.568 1.00 5.52 N ATOM 815 CA GLY B 124 12.477 -5.461 7.020 1.00 73.44 C ATOM 816 C GLY B 124 11.903 -4.176 7.590 1.00 62.30 C ATOM 817 O GLY B 124 12.210 -3.795 8.720 1.00 71.12 O ATOM 0 H GLY B 124 11.697 -6.191 5.217 1.00 5.52 H new ATOM 0 HA2 GLY B 124 11.950 -6.312 7.451 1.00 73.44 H new ATOM 0 HA3 GLY B 124 13.522 -5.550 7.315 1.00 73.44 H new ATOM 821 N ARG B 125 11.087 -3.513 6.812 1.00 24.52 N ATOM 822 CA ARG B 125 10.469 -2.276 7.190 1.00 74.31 C ATOM 823 C ARG B 125 8.966 -2.494 7.038 1.00 71.33 C ATOM 824 O ARG B 125 8.542 -3.087 6.046 1.00 72.40 O ATOM 825 CB ARG B 125 10.965 -1.210 6.211 1.00 54.22 C ATOM 826 CG ARG B 125 10.697 0.212 6.598 1.00 60.42 C ATOM 827 CD ARG B 125 11.242 1.158 5.539 1.00 23.11 C ATOM 828 NE ARG B 125 11.169 2.575 5.927 1.00 22.05 N ATOM 829 CZ ARG B 125 11.104 3.610 5.058 1.00 11.21 C ATOM 830 NH1 ARG B 125 10.881 3.391 3.763 1.00 44.40 N ATOM 831 NH2 ARG B 125 11.216 4.858 5.497 1.00 31.33 N ATOM 0 H ARG B 125 10.830 -3.829 5.877 1.00 24.52 H new ATOM 0 HA ARG B 125 10.702 -1.963 8.208 1.00 74.31 H new ATOM 0 HB2 ARG B 125 12.040 -1.335 6.083 1.00 54.22 H new ATOM 0 HB3 ARG B 125 10.505 -1.394 5.240 1.00 54.22 H new ATOM 0 HG2 ARG B 125 9.625 0.368 6.718 1.00 60.42 H new ATOM 0 HG3 ARG B 125 11.160 0.428 7.561 1.00 60.42 H new ATOM 0 HD2 ARG B 125 12.280 0.899 5.331 1.00 23.11 H new ATOM 0 HD3 ARG B 125 10.686 1.014 4.613 1.00 23.11 H new ATOM 0 HE ARG B 125 11.167 2.793 6.923 1.00 22.05 H new ATOM 0 HH11 ARG B 125 10.758 2.438 3.421 1.00 44.40 H new ATOM 0 HH12 ARG B 125 10.833 4.176 3.114 1.00 44.40 H new ATOM 0 HH21 ARG B 125 11.351 5.038 6.492 1.00 31.33 H new ATOM 0 HH22 ARG B 125 11.167 5.636 4.840 1.00 31.33 H new ATOM 845 N LEU B 126 8.156 -2.043 7.975 1.00 11.32 N ATOM 846 CA LEU B 126 6.748 -2.359 7.890 1.00 73.04 C ATOM 847 C LEU B 126 6.032 -1.232 7.172 1.00 70.14 C ATOM 848 O LEU B 126 6.055 -0.095 7.612 1.00 31.34 O ATOM 849 CB LEU B 126 6.112 -2.506 9.285 1.00 53.44 C ATOM 850 CG LEU B 126 4.896 -3.469 9.415 1.00 55.43 C ATOM 851 CD1 LEU B 126 3.987 -3.461 8.220 1.00 32.31 C ATOM 852 CD2 LEU B 126 5.311 -4.865 9.789 1.00 61.13 C ATOM 0 H LEU B 126 8.436 -1.477 8.776 1.00 11.32 H new ATOM 0 HA LEU B 126 6.651 -3.304 7.355 1.00 73.04 H new ATOM 0 HB2 LEU B 126 6.885 -2.844 9.975 1.00 53.44 H new ATOM 0 HB3 LEU B 126 5.797 -1.517 9.618 1.00 53.44 H new ATOM 0 HG LEU B 126 4.305 -3.071 10.240 1.00 55.43 H new ATOM 0 HD11 LEU B 126 3.164 -4.156 8.384 1.00 32.31 H new ATOM 0 HD12 LEU B 126 3.590 -2.457 8.072 1.00 32.31 H new ATOM 0 HD13 LEU B 126 4.547 -3.764 7.335 1.00 32.31 H new ATOM 0 HD21 LEU B 126 4.427 -5.499 9.867 1.00 61.13 H new ATOM 0 HD22 LEU B 126 5.977 -5.264 9.024 1.00 61.13 H new ATOM 0 HD23 LEU B 126 5.830 -4.846 10.747 1.00 61.13 H new ATOM 864 N TYR B 127 5.415 -1.559 6.085 1.00 60.02 N ATOM 865 CA TYR B 127 4.633 -0.639 5.323 1.00 21.43 C ATOM 866 C TYR B 127 3.146 -0.854 5.592 1.00 1.12 C ATOM 867 O TYR B 127 2.582 -1.876 5.245 1.00 44.12 O ATOM 868 CB TYR B 127 4.969 -0.787 3.830 1.00 52.45 C ATOM 869 CG TYR B 127 6.348 -0.297 3.467 1.00 61.33 C ATOM 870 CD1 TYR B 127 6.566 1.037 3.159 1.00 24.44 C ATOM 871 CD2 TYR B 127 7.436 -1.163 3.441 1.00 60.23 C ATOM 872 CE1 TYR B 127 7.826 1.498 2.839 1.00 20.22 C ATOM 873 CE2 TYR B 127 8.698 -0.709 3.117 1.00 43.22 C ATOM 874 CZ TYR B 127 8.887 0.623 2.819 1.00 42.11 C ATOM 875 OH TYR B 127 10.148 1.085 2.510 1.00 13.44 O ATOM 0 H TYR B 127 5.441 -2.499 5.690 1.00 60.02 H new ATOM 0 HA TYR B 127 4.874 0.380 5.625 1.00 21.43 H new ATOM 0 HB2 TYR B 127 4.880 -1.836 3.549 1.00 52.45 H new ATOM 0 HB3 TYR B 127 4.232 -0.237 3.245 1.00 52.45 H new ATOM 0 HD1 TYR B 127 5.735 1.727 3.170 1.00 24.44 H new ATOM 0 HD2 TYR B 127 7.291 -2.207 3.678 1.00 60.23 H new ATOM 0 HE1 TYR B 127 7.979 2.541 2.605 1.00 20.22 H new ATOM 0 HE2 TYR B 127 9.533 -1.394 3.097 1.00 43.22 H new ATOM 0 HH TYR B 127 10.076 1.848 1.900 1.00 13.44 H new ATOM 885 N ARG B 128 2.548 0.092 6.265 1.00 44.12 N ATOM 886 CA ARG B 128 1.126 0.095 6.548 1.00 3.45 C ATOM 887 C ARG B 128 0.430 0.892 5.512 1.00 24.31 C ATOM 888 O ARG B 128 0.937 1.926 5.053 1.00 74.04 O ATOM 889 CB ARG B 128 0.827 0.733 7.888 1.00 45.02 C ATOM 890 CG ARG B 128 1.203 -0.060 9.080 1.00 52.51 C ATOM 891 CD ARG B 128 1.154 0.797 10.320 1.00 3.12 C ATOM 892 NE ARG B 128 1.613 0.061 11.498 1.00 41.01 N ATOM 893 CZ ARG B 128 2.774 0.263 12.130 1.00 42.13 C ATOM 894 NH1 ARG B 128 3.700 1.045 11.587 1.00 62.13 N ATOM 895 NH2 ARG B 128 3.026 -0.364 13.273 1.00 42.13 N ATOM 0 H ARG B 128 3.040 0.902 6.642 1.00 44.12 H new ATOM 0 HA ARG B 128 0.787 -0.941 6.558 1.00 3.45 H new ATOM 0 HB2 ARG B 128 1.344 1.692 7.936 1.00 45.02 H new ATOM 0 HB3 ARG B 128 -0.241 0.944 7.938 1.00 45.02 H new ATOM 0 HG2 ARG B 128 0.526 -0.907 9.189 1.00 52.51 H new ATOM 0 HG3 ARG B 128 2.206 -0.468 8.952 1.00 52.51 H new ATOM 0 HD2 ARG B 128 1.775 1.681 10.177 1.00 3.12 H new ATOM 0 HD3 ARG B 128 0.134 1.146 10.482 1.00 3.12 H new ATOM 0 HE ARG B 128 0.998 -0.664 11.867 1.00 41.01 H new ATOM 0 HH11 ARG B 128 3.526 1.492 10.687 1.00 62.13 H new ATOM 0 HH12 ARG B 128 4.585 1.198 12.070 1.00 62.13 H new ATOM 0 HH21 ARG B 128 2.334 -1.000 13.669 1.00 42.13 H new ATOM 0 HH22 ARG B 128 3.912 -0.210 13.755 1.00 42.13 H new ATOM 909 N LEU B 129 -0.706 0.461 5.154 1.00 13.14 N ATOM 910 CA LEU B 129 -1.457 1.133 4.179 1.00 62.51 C ATOM 911 C LEU B 129 -2.605 1.861 4.836 1.00 41.51 C ATOM 912 O LEU B 129 -3.366 1.274 5.616 1.00 55.34 O ATOM 913 CB LEU B 129 -1.971 0.127 3.148 1.00 10.41 C ATOM 914 CG LEU B 129 -0.897 -0.776 2.528 1.00 70.42 C ATOM 915 CD1 LEU B 129 -1.480 -1.705 1.504 1.00 34.50 C ATOM 916 CD2 LEU B 129 0.222 0.030 1.927 1.00 23.51 C ATOM 0 H LEU B 129 -1.148 -0.377 5.532 1.00 13.14 H new ATOM 0 HA LEU B 129 -0.830 1.865 3.669 1.00 62.51 H new ATOM 0 HB2 LEU B 129 -2.724 -0.503 3.622 1.00 10.41 H new ATOM 0 HB3 LEU B 129 -2.470 0.673 2.348 1.00 10.41 H new ATOM 0 HG LEU B 129 -0.485 -1.379 3.337 1.00 70.42 H new ATOM 0 HD11 LEU B 129 -0.690 -2.329 1.087 1.00 34.50 H new ATOM 0 HD12 LEU B 129 -2.232 -2.339 1.974 1.00 34.50 H new ATOM 0 HD13 LEU B 129 -1.942 -1.123 0.706 1.00 34.50 H new ATOM 0 HD21 LEU B 129 0.965 -0.642 1.497 1.00 23.51 H new ATOM 0 HD22 LEU B 129 -0.175 0.679 1.146 1.00 23.51 H new ATOM 0 HD23 LEU B 129 0.689 0.639 2.702 1.00 23.51 H new ATOM 928 N CYS B 130 -2.676 3.138 4.599 1.00 44.51 N ATOM 929 CA CYS B 130 -3.817 3.918 4.993 1.00 12.33 C ATOM 930 C CYS B 130 -4.363 4.557 3.773 1.00 35.24 C ATOM 931 O CYS B 130 -3.595 4.933 2.866 1.00 45.11 O ATOM 932 CB CYS B 130 -3.546 4.922 6.150 1.00 3.12 C ATOM 933 SG CYS B 130 -2.162 6.059 5.982 1.00 54.24 S ATOM 0 H CYS B 130 -1.945 3.670 4.127 1.00 44.51 H new ATOM 0 HA CYS B 130 -4.562 3.255 5.433 1.00 12.33 H new ATOM 0 HB2 CYS B 130 -4.449 5.515 6.294 1.00 3.12 H new ATOM 0 HB3 CYS B 130 -3.394 4.345 7.063 1.00 3.12 H new ATOM 938 N CYS B 131 -5.645 4.643 3.683 1.00 44.10 N ATOM 939 CA CYS B 131 -6.218 5.101 2.472 1.00 3.34 C ATOM 940 C CYS B 131 -7.335 6.076 2.764 1.00 55.30 C ATOM 941 O CYS B 131 -7.843 6.139 3.901 1.00 62.31 O ATOM 942 CB CYS B 131 -6.719 3.886 1.685 1.00 21.40 C ATOM 943 SG CYS B 131 -7.096 4.207 -0.051 1.00 64.42 S ATOM 0 H CYS B 131 -6.306 4.406 4.423 1.00 44.10 H new ATOM 0 HA CYS B 131 -5.477 5.629 1.873 1.00 3.34 H new ATOM 0 HB2 CYS B 131 -5.965 3.101 1.739 1.00 21.40 H new ATOM 0 HB3 CYS B 131 -7.615 3.501 2.171 1.00 21.40 H new ATOM 948 N ARG B 132 -7.709 6.841 1.772 1.00 4.10 N ATOM 949 CA ARG B 132 -8.745 7.818 1.927 1.00 52.44 C ATOM 950 C ARG B 132 -9.865 7.581 0.907 1.00 13.52 C ATOM 951 O ARG B 132 -9.881 8.221 -0.148 1.00 39.65 O ATOM 952 CB ARG B 132 -8.153 9.243 1.853 1.00 51.41 C ATOM 953 CG ARG B 132 -7.352 9.538 0.591 1.00 74.05 C ATOM 954 CD ARG B 132 -6.751 10.930 0.609 1.00 42.32 C ATOM 955 NE ARG B 132 -7.766 11.984 0.702 1.00 1.41 N ATOM 956 CZ ARG B 132 -7.502 13.293 0.628 1.00 4.34 C ATOM 957 NH1 ARG B 132 -6.257 13.705 0.436 1.00 33.11 N ATOM 958 NH2 ARG B 132 -8.481 14.176 0.739 1.00 10.03 N ATOM 959 OXT ARG B 132 -10.716 6.710 1.162 1.00 39.65 O ATOM 0 H ARG B 132 -7.303 6.802 0.837 1.00 4.10 H new ATOM 0 HA ARG B 132 -9.197 7.715 2.914 1.00 52.44 H new ATOM 0 HB2 ARG B 132 -8.967 9.964 1.926 1.00 51.41 H new ATOM 0 HB3 ARG B 132 -7.510 9.400 2.719 1.00 51.41 H new ATOM 0 HG2 ARG B 132 -6.556 8.801 0.487 1.00 74.05 H new ATOM 0 HG3 ARG B 132 -7.998 9.434 -0.281 1.00 74.05 H new ATOM 0 HD2 ARG B 132 -6.067 11.015 1.453 1.00 42.32 H new ATOM 0 HD3 ARG B 132 -6.161 11.078 -0.296 1.00 42.32 H new ATOM 0 HE ARG B 132 -8.737 11.700 0.832 1.00 1.41 H new ATOM 0 HH11 ARG B 132 -5.503 13.024 0.345 1.00 33.11 H new ATOM 0 HH12 ARG B 132 -6.053 14.703 0.379 1.00 33.11 H new ATOM 0 HH21 ARG B 132 -9.440 13.859 0.881 1.00 10.03 H new ATOM 0 HH22 ARG B 132 -8.277 15.174 0.682 1.00 10.03 H new TER 973 ARG B 132