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 Set 1.1: A 12 THR OG1 : rot 180:sc= -0.0188 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 0.102 USER MOD Single : A 1 ALA N :NH3+ 142:sc= 0.0391 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 30:sc= -0.0348 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0155 USER MOD Single : A 17 SER OG : rot 178:sc= 1.47 USER MOD Single : A 23 SER OG : rot 13:sc= 1.05 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0201 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 30:sc= -0.818 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.00128 USER MOD Single : B 115 SER OG : rot 180:sc= 0 USER MOD Single : B 117 SER OG : rot 154:sc= 1.42 USER MOD Single : B 123 SER OG : rot 9:sc= 1.07 USER MOD Single : B 127 TYR OH : rot 165:sc= -1.14! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.759 -0.847 4.997 1.00 23.51 N ATOM 2 CA ALA A 1 -10.898 -0.766 3.829 1.00 65.35 C ATOM 3 C ALA A 1 -9.961 -1.958 3.813 1.00 25.01 C ATOM 4 O ALA A 1 -9.435 -2.348 4.849 1.00 53.11 O ATOM 5 CB ALA A 1 -10.101 0.536 3.848 1.00 50.11 C ATOM 0 H1 ALA A 1 -11.906 0.106 5.387 1.00 23.51 H new ATOM 0 H2 ALA A 1 -12.676 -1.255 4.725 1.00 23.51 H new ATOM 0 H3 ALA A 1 -11.312 -1.450 5.717 1.00 23.51 H new ATOM 0 HA ALA A 1 -11.511 -0.778 2.928 1.00 65.35 H new ATOM 0 HB1 ALA A 1 -9.460 0.583 2.967 1.00 50.11 H new ATOM 0 HB2 ALA A 1 -10.787 1.383 3.843 1.00 50.11 H new ATOM 0 HB3 ALA A 1 -9.485 0.573 4.747 1.00 50.11 H new ATOM 13 N THR A 2 -9.768 -2.548 2.664 1.00 51.12 N ATOM 14 CA THR A 2 -8.850 -3.647 2.537 1.00 0.14 C ATOM 15 C THR A 2 -7.920 -3.387 1.373 1.00 72.44 C ATOM 16 O THR A 2 -8.342 -3.392 0.215 1.00 14.44 O ATOM 17 CB THR A 2 -9.620 -4.968 2.321 1.00 53.25 C ATOM 18 OG1 THR A 2 -10.496 -5.181 3.432 1.00 2.44 O ATOM 19 CG2 THR A 2 -8.674 -6.154 2.190 1.00 43.33 C ATOM 0 H THR A 2 -10.237 -2.284 1.798 1.00 51.12 H new ATOM 0 HA THR A 2 -8.267 -3.737 3.454 1.00 0.14 H new ATOM 0 HB THR A 2 -10.187 -4.887 1.394 1.00 53.25 H new ATOM 0 HG1 THR A 2 -10.991 -6.017 3.303 1.00 2.44 H new ATOM 0 HG21 THR A 2 -9.252 -7.066 2.039 1.00 43.33 H new ATOM 0 HG22 THR A 2 -8.012 -5.999 1.338 1.00 43.33 H new ATOM 0 HG23 THR A 2 -8.080 -6.248 3.099 1.00 43.33 H new ATOM 27 N CYS A 3 -6.667 -3.170 1.677 1.00 54.12 N ATOM 28 CA CYS A 3 -5.682 -2.861 0.674 1.00 22.31 C ATOM 29 C CYS A 3 -4.583 -3.913 0.761 1.00 40.11 C ATOM 30 O CYS A 3 -4.540 -4.684 1.732 1.00 45.22 O ATOM 31 CB CYS A 3 -5.072 -1.470 0.934 1.00 41.04 C ATOM 32 SG CYS A 3 -6.245 -0.056 1.181 1.00 61.41 S ATOM 0 H CYS A 3 -6.300 -3.203 2.628 1.00 54.12 H new ATOM 0 HA CYS A 3 -6.145 -2.858 -0.313 1.00 22.31 H new ATOM 0 HB2 CYS A 3 -4.438 -1.540 1.818 1.00 41.04 H new ATOM 0 HB3 CYS A 3 -4.422 -1.225 0.094 1.00 41.04 H new ATOM 37 N TYR A 4 -3.708 -3.953 -0.222 1.00 53.42 N ATOM 38 CA TYR A 4 -2.618 -4.905 -0.240 1.00 3.10 C ATOM 39 C TYR A 4 -1.506 -4.446 -1.158 1.00 42.41 C ATOM 40 O TYR A 4 -1.761 -3.970 -2.269 1.00 74.33 O ATOM 41 CB TYR A 4 -3.103 -6.350 -0.551 1.00 41.24 C ATOM 42 CG TYR A 4 -3.981 -6.517 -1.787 1.00 12.13 C ATOM 43 CD1 TYR A 4 -5.356 -6.310 -1.711 1.00 41.34 C ATOM 44 CD2 TYR A 4 -3.446 -6.899 -3.010 1.00 1.31 C ATOM 45 CE1 TYR A 4 -6.170 -6.476 -2.812 1.00 60.33 C ATOM 46 CE2 TYR A 4 -4.257 -7.069 -4.119 1.00 1.03 C ATOM 47 CZ TYR A 4 -5.619 -6.857 -4.015 1.00 23.01 C ATOM 48 OH TYR A 4 -6.432 -7.029 -5.124 1.00 31.51 O ATOM 0 H TYR A 4 -3.732 -3.329 -1.028 1.00 53.42 H new ATOM 0 HA TYR A 4 -2.200 -4.946 0.766 1.00 3.10 H new ATOM 0 HB2 TYR A 4 -2.227 -6.988 -0.665 1.00 41.24 H new ATOM 0 HB3 TYR A 4 -3.655 -6.719 0.313 1.00 41.24 H new ATOM 0 HD1 TYR A 4 -5.794 -6.013 -0.770 1.00 41.34 H new ATOM 0 HD2 TYR A 4 -2.383 -7.066 -3.097 1.00 1.31 H new ATOM 0 HE1 TYR A 4 -7.234 -6.308 -2.731 1.00 60.33 H new ATOM 0 HE2 TYR A 4 -3.826 -7.367 -5.064 1.00 1.03 H new ATOM 0 HH TYR A 4 -7.204 -6.428 -5.060 1.00 31.51 H new ATOM 58 N CYS A 5 -0.286 -4.546 -0.669 1.00 52.10 N ATOM 59 CA CYS A 5 0.888 -4.114 -1.405 1.00 34.44 C ATOM 60 C CYS A 5 1.311 -5.221 -2.348 1.00 25.22 C ATOM 61 O CYS A 5 1.598 -6.342 -1.895 1.00 62.43 O ATOM 62 CB CYS A 5 2.044 -3.874 -0.430 1.00 32.40 C ATOM 63 SG CYS A 5 1.631 -2.857 1.004 1.00 14.03 S ATOM 0 H CYS A 5 -0.079 -4.930 0.253 1.00 52.10 H new ATOM 0 HA CYS A 5 0.652 -3.201 -1.951 1.00 34.44 H new ATOM 0 HB2 CYS A 5 2.411 -4.839 -0.079 1.00 32.40 H new ATOM 0 HB3 CYS A 5 2.863 -3.399 -0.970 1.00 32.40 H new ATOM 68 N ARG A 6 1.341 -4.959 -3.633 1.00 40.43 N ATOM 69 CA ARG A 6 1.800 -5.973 -4.558 1.00 25.40 C ATOM 70 C ARG A 6 2.683 -5.382 -5.621 1.00 51.32 C ATOM 71 O ARG A 6 2.644 -4.193 -5.871 1.00 60.20 O ATOM 72 CB ARG A 6 0.657 -6.766 -5.172 1.00 13.31 C ATOM 73 CG ARG A 6 -0.295 -6.000 -6.067 1.00 0.24 C ATOM 74 CD ARG A 6 -1.352 -6.941 -6.573 1.00 0.41 C ATOM 75 NE ARG A 6 -0.771 -8.125 -7.230 1.00 73.42 N ATOM 76 CZ ARG A 6 -1.347 -9.337 -7.280 1.00 64.24 C ATOM 77 NH1 ARG A 6 -2.501 -9.561 -6.642 1.00 23.23 N ATOM 78 NH2 ARG A 6 -0.754 -10.327 -7.940 1.00 14.35 N ATOM 0 H ARG A 6 1.061 -4.075 -4.057 1.00 40.43 H new ATOM 0 HA ARG A 6 2.393 -6.679 -3.976 1.00 25.40 H new ATOM 0 HB2 ARG A 6 1.083 -7.586 -5.750 1.00 13.31 H new ATOM 0 HB3 ARG A 6 0.079 -7.213 -4.363 1.00 13.31 H new ATOM 0 HG2 ARG A 6 -0.754 -5.180 -5.515 1.00 0.24 H new ATOM 0 HG3 ARG A 6 0.247 -5.558 -6.903 1.00 0.24 H new ATOM 0 HD2 ARG A 6 -1.981 -7.260 -5.742 1.00 0.41 H new ATOM 0 HD3 ARG A 6 -1.997 -6.416 -7.277 1.00 0.41 H new ATOM 0 HE ARG A 6 0.137 -8.016 -7.681 1.00 73.42 H new ATOM 0 HH11 ARG A 6 -2.947 -8.810 -6.115 1.00 23.23 H new ATOM 0 HH12 ARG A 6 -2.935 -10.483 -6.682 1.00 23.23 H new ATOM 0 HH21 ARG A 6 0.138 -10.166 -8.408 1.00 14.35 H new ATOM 0 HH22 ARG A 6 -1.191 -11.248 -7.978 1.00 14.35 H new ATOM 92 N THR A 7 3.445 -6.207 -6.254 1.00 2.22 N ATOM 93 CA THR A 7 4.418 -5.768 -7.221 1.00 34.13 C ATOM 94 C THR A 7 3.885 -5.759 -8.643 1.00 54.14 C ATOM 95 O THR A 7 4.613 -5.454 -9.591 1.00 4.20 O ATOM 96 CB THR A 7 5.688 -6.618 -7.118 1.00 63.13 C ATOM 97 OG1 THR A 7 5.337 -8.018 -7.105 1.00 12.43 O ATOM 98 CG2 THR A 7 6.433 -6.281 -5.853 1.00 24.32 C ATOM 0 H THR A 7 3.417 -7.218 -6.120 1.00 2.22 H new ATOM 0 HA THR A 7 4.657 -4.732 -6.981 1.00 34.13 H new ATOM 0 HB THR A 7 6.324 -6.408 -7.978 1.00 63.13 H new ATOM 0 HG1 THR A 7 6.152 -8.559 -7.041 1.00 12.43 H new ATOM 0 HG21 THR A 7 7.334 -6.890 -5.788 1.00 24.32 H new ATOM 0 HG22 THR A 7 6.708 -5.226 -5.863 1.00 24.32 H new ATOM 0 HG23 THR A 7 5.797 -6.482 -4.991 1.00 24.32 H new ATOM 106 N GLY A 8 2.620 -6.040 -8.789 1.00 13.03 N ATOM 107 CA GLY A 8 2.046 -6.083 -10.097 1.00 5.14 C ATOM 108 C GLY A 8 0.625 -5.642 -10.082 1.00 62.41 C ATOM 109 O GLY A 8 0.229 -4.829 -9.242 1.00 13.31 O ATOM 0 H GLY A 8 1.975 -6.240 -8.024 1.00 13.03 H new ATOM 0 HA2 GLY A 8 2.620 -5.444 -10.769 1.00 5.14 H new ATOM 0 HA3 GLY A 8 2.109 -7.098 -10.490 1.00 5.14 H new ATOM 113 N ARG A 9 -0.145 -6.189 -10.965 1.00 21.31 N ATOM 114 CA ARG A 9 -1.538 -5.857 -11.077 1.00 74.04 C ATOM 115 C ARG A 9 -2.385 -6.884 -10.352 1.00 71.12 C ATOM 116 O ARG A 9 -1.936 -7.988 -10.084 1.00 73.04 O ATOM 117 CB ARG A 9 -1.944 -5.757 -12.551 1.00 63.24 C ATOM 118 CG ARG A 9 -1.555 -6.963 -13.379 1.00 4.21 C ATOM 119 CD ARG A 9 -1.995 -6.836 -14.820 1.00 55.14 C ATOM 120 NE ARG A 9 -1.491 -5.617 -15.452 1.00 25.20 N ATOM 121 CZ ARG A 9 -1.290 -5.462 -16.756 1.00 21.23 C ATOM 122 NH1 ARG A 9 -1.494 -6.481 -17.596 1.00 60.33 N ATOM 123 NH2 ARG A 9 -0.886 -4.287 -17.219 1.00 53.41 N ATOM 0 H ARG A 9 0.173 -6.886 -11.638 1.00 21.31 H new ATOM 0 HA ARG A 9 -1.706 -4.887 -10.610 1.00 74.04 H new ATOM 0 HB2 ARG A 9 -3.024 -5.620 -12.612 1.00 63.24 H new ATOM 0 HB3 ARG A 9 -1.485 -4.868 -12.984 1.00 63.24 H new ATOM 0 HG2 ARG A 9 -0.473 -7.093 -13.342 1.00 4.21 H new ATOM 0 HG3 ARG A 9 -1.999 -7.858 -12.944 1.00 4.21 H new ATOM 0 HD2 ARG A 9 -1.647 -7.703 -15.381 1.00 55.14 H new ATOM 0 HD3 ARG A 9 -3.084 -6.842 -14.866 1.00 55.14 H new ATOM 0 HE ARG A 9 -1.278 -4.825 -14.845 1.00 25.20 H new ATOM 0 HH11 ARG A 9 -1.806 -7.383 -17.237 1.00 60.33 H new ATOM 0 HH12 ARG A 9 -1.338 -6.356 -18.596 1.00 60.33 H new ATOM 0 HH21 ARG A 9 -0.732 -3.511 -16.575 1.00 53.41 H new ATOM 0 HH22 ARG A 9 -0.729 -4.159 -18.219 1.00 53.41 H new ATOM 137 N CYS A 10 -3.593 -6.520 -10.047 1.00 1.11 N ATOM 138 CA CYS A 10 -4.516 -7.372 -9.329 1.00 1.32 C ATOM 139 C CYS A 10 -5.780 -7.480 -10.147 1.00 44.12 C ATOM 140 O CYS A 10 -5.938 -6.705 -11.106 1.00 73.50 O ATOM 141 CB CYS A 10 -4.769 -6.813 -7.917 1.00 10.33 C ATOM 142 SG CYS A 10 -5.214 -5.066 -7.885 1.00 64.22 S ATOM 0 H CYS A 10 -3.980 -5.608 -10.290 1.00 1.11 H new ATOM 0 HA CYS A 10 -4.103 -8.371 -9.192 1.00 1.32 H new ATOM 0 HB2 CYS A 10 -5.567 -7.389 -7.448 1.00 10.33 H new ATOM 0 HB3 CYS A 10 -3.873 -6.960 -7.314 1.00 10.33 H new ATOM 147 N ALA A 11 -6.684 -8.399 -9.795 1.00 12.13 N ATOM 148 CA ALA A 11 -7.865 -8.674 -10.624 1.00 71.20 C ATOM 149 C ALA A 11 -8.821 -7.506 -10.585 1.00 15.24 C ATOM 150 O ALA A 11 -9.585 -7.276 -11.531 1.00 12.15 O ATOM 151 CB ALA A 11 -8.553 -9.952 -10.168 1.00 22.30 C ATOM 0 H ALA A 11 -6.623 -8.963 -8.947 1.00 12.13 H new ATOM 0 HA ALA A 11 -7.539 -8.814 -11.655 1.00 71.20 H new ATOM 0 HB1 ALA A 11 -9.425 -10.139 -10.794 1.00 22.30 H new ATOM 0 HB2 ALA A 11 -7.860 -10.789 -10.253 1.00 22.30 H new ATOM 0 HB3 ALA A 11 -8.868 -9.845 -9.130 1.00 22.30 H new ATOM 157 N THR A 12 -8.787 -6.768 -9.509 1.00 71.24 N ATOM 158 CA THR A 12 -9.447 -5.509 -9.479 1.00 13.45 C ATOM 159 C THR A 12 -8.498 -4.512 -10.174 1.00 42.42 C ATOM 160 O THR A 12 -7.607 -3.928 -9.557 1.00 30.32 O ATOM 161 CB THR A 12 -9.832 -5.069 -8.006 1.00 41.14 C ATOM 162 OG1 THR A 12 -10.441 -3.768 -7.981 1.00 1.53 O ATOM 163 CG2 THR A 12 -8.637 -5.100 -7.050 1.00 40.43 C ATOM 0 H THR A 12 -8.307 -7.024 -8.646 1.00 71.24 H new ATOM 0 HA THR A 12 -10.403 -5.553 -10.002 1.00 13.45 H new ATOM 0 HB THR A 12 -10.558 -5.804 -7.658 1.00 41.14 H new ATOM 0 HG1 THR A 12 -10.666 -3.530 -7.057 1.00 1.53 H new ATOM 0 HG21 THR A 12 -8.958 -4.790 -6.056 1.00 40.43 H new ATOM 0 HG22 THR A 12 -8.236 -6.112 -7.002 1.00 40.43 H new ATOM 0 HG23 THR A 12 -7.865 -4.420 -7.411 1.00 40.43 H new ATOM 171 N ARG A 13 -8.619 -4.393 -11.483 1.00 71.32 N ATOM 172 CA ARG A 13 -7.669 -3.594 -12.217 1.00 10.32 C ATOM 173 C ARG A 13 -8.044 -2.120 -12.077 1.00 10.23 C ATOM 174 O ARG A 13 -9.201 -1.810 -11.803 1.00 75.44 O ATOM 175 CB ARG A 13 -7.629 -3.979 -13.697 1.00 20.34 C ATOM 176 CG ARG A 13 -6.265 -3.739 -14.324 1.00 64.32 C ATOM 177 CD ARG A 13 -5.330 -4.927 -14.069 1.00 3.35 C ATOM 178 NE ARG A 13 -5.690 -6.074 -14.941 1.00 13.21 N ATOM 179 CZ ARG A 13 -5.510 -7.380 -14.676 1.00 73.45 C ATOM 180 NH1 ARG A 13 -5.224 -7.795 -13.456 1.00 30.52 N ATOM 181 NH2 ARG A 13 -5.689 -8.271 -15.632 1.00 62.42 N ATOM 0 H ARG A 13 -9.349 -4.830 -12.045 1.00 71.32 H new ATOM 0 HA ARG A 13 -6.677 -3.774 -11.803 1.00 10.32 H new ATOM 0 HB2 ARG A 13 -7.894 -5.031 -13.803 1.00 20.34 H new ATOM 0 HB3 ARG A 13 -8.381 -3.405 -14.239 1.00 20.34 H new ATOM 0 HG2 ARG A 13 -6.376 -3.582 -15.397 1.00 64.32 H new ATOM 0 HG3 ARG A 13 -5.826 -2.830 -13.912 1.00 64.32 H new ATOM 0 HD2 ARG A 13 -4.298 -4.631 -14.257 1.00 3.35 H new ATOM 0 HD3 ARG A 13 -5.391 -5.226 -13.023 1.00 3.35 H new ATOM 0 HE ARG A 13 -6.120 -5.847 -15.837 1.00 13.21 H new ATOM 0 HH11 ARG A 13 -5.136 -7.121 -12.696 1.00 30.52 H new ATOM 0 HH12 ARG A 13 -5.091 -8.790 -13.274 1.00 30.52 H new ATOM 0 HH21 ARG A 13 -5.963 -7.968 -16.567 1.00 62.42 H new ATOM 0 HH22 ARG A 13 -5.554 -9.263 -15.436 1.00 62.42 H new ATOM 195 N GLU A 14 -7.053 -1.224 -12.215 1.00 64.40 N ATOM 196 CA GLU A 14 -7.251 0.242 -12.114 1.00 30.25 C ATOM 197 C GLU A 14 -7.573 0.640 -10.657 1.00 12.21 C ATOM 198 O GLU A 14 -7.931 1.770 -10.341 1.00 72.21 O ATOM 199 CB GLU A 14 -8.325 0.732 -13.112 1.00 5.51 C ATOM 200 CG GLU A 14 -8.512 2.236 -13.154 1.00 2.23 C ATOM 201 CD GLU A 14 -9.552 2.651 -14.130 1.00 4.13 C ATOM 202 OE1 GLU A 14 -10.746 2.682 -13.766 1.00 65.10 O ATOM 203 OE2 GLU A 14 -9.193 2.956 -15.288 1.00 71.41 O ATOM 0 H GLU A 14 -6.086 -1.491 -12.401 1.00 64.40 H new ATOM 0 HA GLU A 14 -6.323 0.741 -12.391 1.00 30.25 H new ATOM 0 HB2 GLU A 14 -8.059 0.385 -14.110 1.00 5.51 H new ATOM 0 HB3 GLU A 14 -9.278 0.268 -12.856 1.00 5.51 H new ATOM 0 HG2 GLU A 14 -8.786 2.593 -12.161 1.00 2.23 H new ATOM 0 HG3 GLU A 14 -7.565 2.710 -13.413 1.00 2.23 H new ATOM 210 N SER A 15 -7.364 -0.292 -9.779 1.00 74.54 N ATOM 211 CA SER A 15 -7.576 -0.099 -8.377 1.00 15.44 C ATOM 212 C SER A 15 -6.261 0.392 -7.757 1.00 62.32 C ATOM 213 O SER A 15 -6.099 0.463 -6.535 1.00 30.15 O ATOM 214 CB SER A 15 -8.040 -1.427 -7.768 1.00 24.40 C ATOM 215 OG SER A 15 -8.289 -1.347 -6.382 1.00 43.14 O ATOM 0 H SER A 15 -7.035 -1.227 -10.021 1.00 74.54 H new ATOM 0 HA SER A 15 -8.346 0.648 -8.181 1.00 15.44 H new ATOM 0 HB2 SER A 15 -8.948 -1.754 -8.275 1.00 24.40 H new ATOM 0 HB3 SER A 15 -7.281 -2.188 -7.951 1.00 24.40 H new ATOM 0 HG SER A 15 -8.583 -2.222 -6.051 1.00 43.14 H new ATOM 221 N LEU A 16 -5.343 0.776 -8.629 1.00 53.12 N ATOM 222 CA LEU A 16 -4.068 1.273 -8.227 1.00 0.24 C ATOM 223 C LEU A 16 -4.309 2.686 -7.776 1.00 11.55 C ATOM 224 O LEU A 16 -4.657 3.566 -8.557 1.00 0.53 O ATOM 225 CB LEU A 16 -3.071 1.198 -9.416 1.00 35.33 C ATOM 226 CG LEU A 16 -1.569 1.534 -9.174 1.00 3.24 C ATOM 227 CD1 LEU A 16 -0.800 1.315 -10.449 1.00 34.14 C ATOM 228 CD2 LEU A 16 -1.364 2.970 -8.727 1.00 72.42 C ATOM 0 H LEU A 16 -5.477 0.745 -9.640 1.00 53.12 H new ATOM 0 HA LEU A 16 -3.624 0.687 -7.422 1.00 0.24 H new ATOM 0 HB2 LEU A 16 -3.119 0.187 -9.821 1.00 35.33 H new ATOM 0 HB3 LEU A 16 -3.436 1.870 -10.193 1.00 35.33 H new ATOM 0 HG LEU A 16 -1.212 0.878 -8.380 1.00 3.24 H new ATOM 0 HD11 LEU A 16 0.252 1.549 -10.284 1.00 34.14 H new ATOM 0 HD12 LEU A 16 -0.896 0.274 -10.758 1.00 34.14 H new ATOM 0 HD13 LEU A 16 -1.198 1.963 -11.230 1.00 34.14 H new ATOM 0 HD21 LEU A 16 -0.301 3.154 -8.572 1.00 72.42 H new ATOM 0 HD22 LEU A 16 -1.742 3.647 -9.493 1.00 72.42 H new ATOM 0 HD23 LEU A 16 -1.902 3.141 -7.795 1.00 72.42 H new ATOM 240 N SER A 17 -4.141 2.866 -6.530 1.00 74.55 N ATOM 241 CA SER A 17 -4.469 4.092 -5.868 1.00 54.00 C ATOM 242 C SER A 17 -3.229 4.780 -5.347 1.00 75.12 C ATOM 243 O SER A 17 -3.269 5.941 -4.900 1.00 73.44 O ATOM 244 CB SER A 17 -5.376 3.726 -4.729 1.00 61.14 C ATOM 245 OG SER A 17 -4.767 2.723 -3.943 1.00 14.45 O ATOM 0 H SER A 17 -3.761 2.152 -5.908 1.00 74.55 H new ATOM 0 HA SER A 17 -4.949 4.786 -6.558 1.00 54.00 H new ATOM 0 HB2 SER A 17 -5.583 4.605 -4.119 1.00 61.14 H new ATOM 0 HB3 SER A 17 -6.333 3.371 -5.112 1.00 61.14 H new ATOM 0 HG SER A 17 -5.346 2.507 -3.182 1.00 14.45 H new ATOM 251 N GLY A 18 -2.146 4.069 -5.389 1.00 25.41 N ATOM 252 CA GLY A 18 -0.914 4.561 -4.916 1.00 35.15 C ATOM 253 C GLY A 18 0.164 3.576 -5.198 1.00 41.44 C ATOM 254 O GLY A 18 -0.132 2.411 -5.519 1.00 64.12 O ATOM 0 H GLY A 18 -2.104 3.120 -5.760 1.00 25.41 H new ATOM 0 HA2 GLY A 18 -0.684 5.513 -5.395 1.00 35.15 H new ATOM 0 HA3 GLY A 18 -0.975 4.750 -3.844 1.00 35.15 H new ATOM 258 N VAL A 19 1.389 4.012 -5.116 1.00 1.52 N ATOM 259 CA VAL A 19 2.527 3.153 -5.327 1.00 1.12 C ATOM 260 C VAL A 19 3.604 3.480 -4.337 1.00 73.20 C ATOM 261 O VAL A 19 3.623 4.563 -3.750 1.00 45.53 O ATOM 262 CB VAL A 19 3.149 3.256 -6.762 1.00 52.33 C ATOM 263 CG1 VAL A 19 2.197 2.801 -7.837 1.00 24.42 C ATOM 264 CG2 VAL A 19 3.653 4.663 -7.054 1.00 13.55 C ATOM 0 H VAL A 19 1.631 4.979 -4.900 1.00 1.52 H new ATOM 0 HA VAL A 19 2.151 2.138 -5.202 1.00 1.12 H new ATOM 0 HB VAL A 19 4.001 2.577 -6.774 1.00 52.33 H new ATOM 0 HG11 VAL A 19 2.677 2.893 -8.811 1.00 24.42 H new ATOM 0 HG12 VAL A 19 1.923 1.760 -7.664 1.00 24.42 H new ATOM 0 HG13 VAL A 19 1.300 3.420 -7.815 1.00 24.42 H new ATOM 0 HG21 VAL A 19 4.077 4.697 -8.057 1.00 13.55 H new ATOM 0 HG22 VAL A 19 2.824 5.368 -6.987 1.00 13.55 H new ATOM 0 HG23 VAL A 19 4.419 4.933 -6.327 1.00 13.55 H new ATOM 274 N CYS A 20 4.464 2.564 -4.152 1.00 50.34 N ATOM 275 CA CYS A 20 5.621 2.739 -3.349 1.00 42.43 C ATOM 276 C CYS A 20 6.734 1.927 -3.907 1.00 11.53 C ATOM 277 O CYS A 20 6.581 0.745 -4.163 1.00 25.43 O ATOM 278 CB CYS A 20 5.369 2.428 -1.850 1.00 53.34 C ATOM 279 SG CYS A 20 4.493 0.886 -1.473 1.00 1.23 S ATOM 0 H CYS A 20 4.388 1.635 -4.566 1.00 50.34 H new ATOM 0 HA CYS A 20 5.898 3.793 -3.379 1.00 42.43 H new ATOM 0 HB2 CYS A 20 6.333 2.405 -1.341 1.00 53.34 H new ATOM 0 HB3 CYS A 20 4.802 3.255 -1.422 1.00 53.34 H new ATOM 284 N GLU A 21 7.828 2.550 -4.157 1.00 40.11 N ATOM 285 CA GLU A 21 8.940 1.848 -4.652 1.00 41.42 C ATOM 286 C GLU A 21 9.828 1.553 -3.513 1.00 54.45 C ATOM 287 O GLU A 21 10.283 2.453 -2.794 1.00 65.11 O ATOM 288 CB GLU A 21 9.616 2.603 -5.801 1.00 54.23 C ATOM 289 CG GLU A 21 10.870 1.940 -6.389 1.00 14.41 C ATOM 290 CD GLU A 21 12.137 2.159 -5.577 1.00 33.43 C ATOM 291 OE1 GLU A 21 12.801 3.197 -5.771 1.00 13.11 O ATOM 292 OE2 GLU A 21 12.491 1.312 -4.755 1.00 4.10 O ATOM 0 H GLU A 21 7.971 3.551 -4.024 1.00 40.11 H new ATOM 0 HA GLU A 21 8.639 0.901 -5.100 1.00 41.42 H new ATOM 0 HB2 GLU A 21 8.888 2.735 -6.602 1.00 54.23 H new ATOM 0 HB3 GLU A 21 9.886 3.598 -5.448 1.00 54.23 H new ATOM 0 HG2 GLU A 21 10.691 0.868 -6.479 1.00 14.41 H new ATOM 0 HG3 GLU A 21 11.029 2.322 -7.397 1.00 14.41 H new ATOM 299 N ILE A 22 10.047 0.301 -3.320 1.00 14.35 N ATOM 300 CA ILE A 22 10.763 -0.182 -2.194 1.00 12.21 C ATOM 301 C ILE A 22 11.768 -1.206 -2.674 1.00 12.20 C ATOM 302 O ILE A 22 11.414 -2.143 -3.380 1.00 15.04 O ATOM 303 CB ILE A 22 9.792 -0.829 -1.174 1.00 20.33 C ATOM 304 CG1 ILE A 22 8.643 0.149 -0.848 1.00 60.44 C ATOM 305 CG2 ILE A 22 10.542 -1.201 0.086 1.00 15.31 C ATOM 306 CD1 ILE A 22 7.589 -0.427 0.031 1.00 25.44 C ATOM 0 H ILE A 22 9.727 -0.431 -3.954 1.00 14.35 H new ATOM 0 HA ILE A 22 11.274 0.643 -1.699 1.00 12.21 H new ATOM 0 HB ILE A 22 9.367 -1.734 -1.608 1.00 20.33 H new ATOM 0 HG12 ILE A 22 9.059 1.035 -0.367 1.00 60.44 H new ATOM 0 HG13 ILE A 22 8.184 0.478 -1.780 1.00 60.44 H new ATOM 0 HG21 ILE A 22 9.853 -1.655 0.799 1.00 15.31 H new ATOM 0 HG22 ILE A 22 11.333 -1.911 -0.157 1.00 15.31 H new ATOM 0 HG23 ILE A 22 10.981 -0.306 0.526 1.00 15.31 H new ATOM 0 HD11 ILE A 22 6.818 0.322 0.213 1.00 25.44 H new ATOM 0 HD12 ILE A 22 7.144 -1.295 -0.455 1.00 25.44 H new ATOM 0 HD13 ILE A 22 8.032 -0.730 0.980 1.00 25.44 H new ATOM 318 N SER A 23 13.014 -1.000 -2.307 1.00 45.12 N ATOM 319 CA SER A 23 14.170 -1.845 -2.689 1.00 74.20 C ATOM 320 C SER A 23 14.313 -1.986 -4.234 1.00 23.13 C ATOM 321 O SER A 23 14.847 -2.981 -4.737 1.00 62.33 O ATOM 322 CB SER A 23 14.115 -3.239 -1.972 1.00 72.40 C ATOM 323 OG SER A 23 12.913 -3.966 -2.247 1.00 1.21 O ATOM 0 H SER A 23 13.280 -0.215 -1.712 1.00 45.12 H new ATOM 0 HA SER A 23 15.070 -1.336 -2.345 1.00 74.20 H new ATOM 0 HB2 SER A 23 14.972 -3.835 -2.284 1.00 72.40 H new ATOM 0 HB3 SER A 23 14.205 -3.091 -0.896 1.00 72.40 H new ATOM 0 HG SER A 23 12.440 -3.545 -2.995 1.00 1.21 H new ATOM 329 N GLY A 24 13.916 -0.941 -4.963 1.00 55.13 N ATOM 330 CA GLY A 24 14.008 -0.940 -6.416 1.00 32.13 C ATOM 331 C GLY A 24 12.944 -1.797 -7.045 1.00 72.40 C ATOM 332 O GLY A 24 13.062 -2.229 -8.195 1.00 74.22 O ATOM 0 H GLY A 24 13.528 -0.085 -4.566 1.00 55.13 H new ATOM 0 HA2 GLY A 24 13.917 0.082 -6.785 1.00 32.13 H new ATOM 0 HA3 GLY A 24 14.991 -1.301 -6.718 1.00 32.13 H new ATOM 336 N ARG A 25 11.917 -2.043 -6.304 1.00 35.41 N ATOM 337 CA ARG A 25 10.845 -2.866 -6.717 1.00 2.20 C ATOM 338 C ARG A 25 9.573 -2.064 -6.506 1.00 72.40 C ATOM 339 O ARG A 25 9.448 -1.364 -5.493 1.00 54.34 O ATOM 340 CB ARG A 25 10.881 -4.100 -5.836 1.00 51.24 C ATOM 341 CG ARG A 25 9.998 -5.224 -6.252 1.00 72.14 C ATOM 342 CD ARG A 25 10.203 -6.393 -5.313 1.00 65.42 C ATOM 343 NE ARG A 25 9.422 -7.570 -5.678 1.00 63.05 N ATOM 344 CZ ARG A 25 9.138 -8.568 -4.834 1.00 42.33 C ATOM 345 NH1 ARG A 25 9.565 -8.509 -3.578 1.00 3.23 N ATOM 346 NH2 ARG A 25 8.423 -9.612 -5.244 1.00 71.24 N ATOM 0 H ARG A 25 11.802 -1.662 -5.365 1.00 35.41 H new ATOM 0 HA ARG A 25 10.902 -3.172 -7.761 1.00 2.20 H new ATOM 0 HB2 ARG A 25 11.907 -4.465 -5.798 1.00 51.24 H new ATOM 0 HB3 ARG A 25 10.609 -3.806 -4.822 1.00 51.24 H new ATOM 0 HG2 ARG A 25 8.955 -4.908 -6.236 1.00 72.14 H new ATOM 0 HG3 ARG A 25 10.225 -5.521 -7.276 1.00 72.14 H new ATOM 0 HD2 ARG A 25 11.260 -6.657 -5.298 1.00 65.42 H new ATOM 0 HD3 ARG A 25 9.937 -6.088 -4.301 1.00 65.42 H new ATOM 0 HE ARG A 25 9.072 -7.636 -6.634 1.00 63.05 H new ATOM 0 HH11 ARG A 25 10.107 -7.705 -3.261 1.00 3.23 H new ATOM 0 HH12 ARG A 25 9.351 -9.267 -2.930 1.00 3.23 H new ATOM 0 HH21 ARG A 25 8.088 -9.654 -6.207 1.00 71.24 H new ATOM 0 HH22 ARG A 25 8.210 -10.370 -4.596 1.00 71.24 H new ATOM 360 N LEU A 26 8.650 -2.130 -7.429 1.00 64.42 N ATOM 361 CA LEU A 26 7.479 -1.302 -7.323 1.00 41.25 C ATOM 362 C LEU A 26 6.349 -2.030 -6.644 1.00 13.55 C ATOM 363 O LEU A 26 5.998 -3.148 -7.004 1.00 70.40 O ATOM 364 CB LEU A 26 6.996 -0.825 -8.689 1.00 54.22 C ATOM 365 CG LEU A 26 6.730 0.679 -8.817 1.00 33.24 C ATOM 366 CD1 LEU A 26 5.865 1.204 -7.697 1.00 50.55 C ATOM 367 CD2 LEU A 26 8.020 1.451 -8.946 1.00 71.24 C ATOM 0 H LEU A 26 8.684 -2.737 -8.248 1.00 64.42 H new ATOM 0 HA LEU A 26 7.771 -0.439 -6.724 1.00 41.25 H new ATOM 0 HB2 LEU A 26 7.739 -1.108 -9.435 1.00 54.22 H new ATOM 0 HB3 LEU A 26 6.078 -1.359 -8.935 1.00 54.22 H new ATOM 0 HG LEU A 26 6.164 0.830 -9.736 1.00 33.24 H new ATOM 0 HD11 LEU A 26 5.705 2.274 -7.832 1.00 50.55 H new ATOM 0 HD12 LEU A 26 4.904 0.689 -7.707 1.00 50.55 H new ATOM 0 HD13 LEU A 26 6.360 1.029 -6.742 1.00 50.55 H new ATOM 0 HD21 LEU A 26 7.800 2.515 -9.035 1.00 71.24 H new ATOM 0 HD22 LEU A 26 8.636 1.281 -8.063 1.00 71.24 H new ATOM 0 HD23 LEU A 26 8.557 1.116 -9.833 1.00 71.24 H new ATOM 379 N TYR A 27 5.803 -1.387 -5.669 1.00 30.44 N ATOM 380 CA TYR A 27 4.676 -1.851 -4.948 1.00 25.11 C ATOM 381 C TYR A 27 3.478 -0.973 -5.251 1.00 24.33 C ATOM 382 O TYR A 27 3.495 0.218 -5.011 1.00 41.13 O ATOM 383 CB TYR A 27 4.996 -1.885 -3.452 1.00 40.50 C ATOM 384 CG TYR A 27 5.963 -2.979 -3.090 1.00 32.30 C ATOM 385 CD1 TYR A 27 5.504 -4.255 -2.810 1.00 34.41 C ATOM 386 CD2 TYR A 27 7.333 -2.748 -3.048 1.00 41.23 C ATOM 387 CE1 TYR A 27 6.377 -5.271 -2.501 1.00 23.44 C ATOM 388 CE2 TYR A 27 8.216 -3.763 -2.731 1.00 70.14 C ATOM 389 CZ TYR A 27 7.731 -5.020 -2.460 1.00 61.52 C ATOM 390 OH TYR A 27 8.598 -6.041 -2.163 1.00 44.24 O ATOM 0 H TYR A 27 6.148 -0.485 -5.341 1.00 30.44 H new ATOM 0 HA TYR A 27 4.429 -2.867 -5.256 1.00 25.11 H new ATOM 0 HB2 TYR A 27 5.413 -0.924 -3.152 1.00 40.50 H new ATOM 0 HB3 TYR A 27 4.072 -2.022 -2.890 1.00 40.50 H new ATOM 0 HD1 TYR A 27 4.443 -4.455 -2.835 1.00 34.41 H new ATOM 0 HD2 TYR A 27 7.713 -1.761 -3.266 1.00 41.23 H new ATOM 0 HE1 TYR A 27 6.003 -6.262 -2.291 1.00 23.44 H new ATOM 0 HE2 TYR A 27 9.278 -3.570 -2.697 1.00 70.14 H new ATOM 0 HH TYR A 27 9.518 -5.703 -2.175 1.00 44.24 H new ATOM 400 N ARG A 28 2.481 -1.563 -5.832 1.00 14.24 N ATOM 401 CA ARG A 28 1.248 -0.894 -6.150 1.00 42.32 C ATOM 402 C ARG A 28 0.260 -1.188 -5.100 1.00 21.43 C ATOM 403 O ARG A 28 0.226 -2.304 -4.553 1.00 31.51 O ATOM 404 CB ARG A 28 0.682 -1.382 -7.462 1.00 41.32 C ATOM 405 CG ARG A 28 1.466 -0.996 -8.670 1.00 4.32 C ATOM 406 CD ARG A 28 0.964 -1.755 -9.863 1.00 41.45 C ATOM 407 NE ARG A 28 1.742 -1.490 -11.062 1.00 74.22 N ATOM 408 CZ ARG A 28 2.793 -2.213 -11.429 1.00 61.41 C ATOM 409 NH1 ARG A 28 3.324 -3.078 -10.570 1.00 63.02 N ATOM 410 NH2 ARG A 28 3.341 -2.043 -12.619 1.00 11.32 N ATOM 0 H ARG A 28 2.497 -2.545 -6.107 1.00 14.24 H new ATOM 0 HA ARG A 28 1.452 0.174 -6.221 1.00 42.32 H new ATOM 0 HB2 ARG A 28 0.609 -2.469 -7.427 1.00 41.32 H new ATOM 0 HB3 ARG A 28 -0.333 -0.998 -7.568 1.00 41.32 H new ATOM 0 HG2 ARG A 28 1.377 0.076 -8.845 1.00 4.32 H new ATOM 0 HG3 ARG A 28 2.524 -1.207 -8.512 1.00 4.32 H new ATOM 0 HD2 ARG A 28 0.989 -2.823 -9.647 1.00 41.45 H new ATOM 0 HD3 ARG A 28 -0.078 -1.491 -10.045 1.00 41.45 H new ATOM 0 HE ARG A 28 1.465 -0.706 -11.653 1.00 74.22 H new ATOM 0 HH11 ARG A 28 2.924 -3.182 -9.638 1.00 63.02 H new ATOM 0 HH12 ARG A 28 4.132 -3.638 -10.843 1.00 63.02 H new ATOM 0 HH21 ARG A 28 2.957 -1.352 -13.263 1.00 11.32 H new ATOM 0 HH22 ARG A 28 4.148 -2.603 -12.893 1.00 11.32 H new ATOM 424 N LEU A 29 -0.538 -0.236 -4.814 1.00 11.31 N ATOM 425 CA LEU A 29 -1.536 -0.392 -3.841 1.00 1.24 C ATOM 426 C LEU A 29 -2.864 -0.454 -4.505 1.00 75.43 C ATOM 427 O LEU A 29 -3.340 0.551 -5.057 1.00 43.33 O ATOM 428 CB LEU A 29 -1.500 0.776 -2.880 1.00 53.11 C ATOM 429 CG LEU A 29 -0.155 1.036 -2.238 1.00 24.34 C ATOM 430 CD1 LEU A 29 -0.232 2.203 -1.300 1.00 2.51 C ATOM 431 CD2 LEU A 29 0.348 -0.195 -1.526 1.00 3.34 C ATOM 0 H LEU A 29 -0.515 0.683 -5.255 1.00 11.31 H new ATOM 0 HA LEU A 29 -1.362 -1.315 -3.287 1.00 1.24 H new ATOM 0 HB2 LEU A 29 -1.811 1.675 -3.413 1.00 53.11 H new ATOM 0 HB3 LEU A 29 -2.234 0.602 -2.093 1.00 53.11 H new ATOM 0 HG LEU A 29 0.556 1.281 -3.027 1.00 24.34 H new ATOM 0 HD11 LEU A 29 0.746 2.373 -0.849 1.00 2.51 H new ATOM 0 HD12 LEU A 29 -0.537 3.093 -1.851 1.00 2.51 H new ATOM 0 HD13 LEU A 29 -0.961 1.993 -0.517 1.00 2.51 H new ATOM 0 HD21 LEU A 29 1.316 0.017 -1.073 1.00 3.34 H new ATOM 0 HD22 LEU A 29 -0.361 -0.482 -0.750 1.00 3.34 H new ATOM 0 HD23 LEU A 29 0.453 -1.011 -2.241 1.00 3.34 H new ATOM 443 N CYS A 30 -3.439 -1.605 -4.518 1.00 63.25 N ATOM 444 CA CYS A 30 -4.768 -1.726 -4.979 1.00 53.04 C ATOM 445 C CYS A 30 -5.638 -2.090 -3.811 1.00 22.35 C ATOM 446 O CYS A 30 -5.226 -2.884 -2.945 1.00 51.34 O ATOM 447 CB CYS A 30 -4.911 -2.616 -6.235 1.00 65.33 C ATOM 448 SG CYS A 30 -4.386 -4.340 -6.159 1.00 24.14 S ATOM 0 H CYS A 30 -3.005 -2.476 -4.213 1.00 63.25 H new ATOM 0 HA CYS A 30 -5.120 -0.768 -5.361 1.00 53.04 H new ATOM 0 HB2 CYS A 30 -5.961 -2.606 -6.526 1.00 65.33 H new ATOM 0 HB3 CYS A 30 -4.353 -2.139 -7.040 1.00 65.33 H new ATOM 453 N CYS A 31 -6.796 -1.497 -3.726 1.00 13.32 N ATOM 454 CA CYS A 31 -7.555 -1.594 -2.518 1.00 2.44 C ATOM 455 C CYS A 31 -9.038 -1.682 -2.803 1.00 53.22 C ATOM 456 O CYS A 31 -9.508 -1.245 -3.849 1.00 62.51 O ATOM 457 CB CYS A 31 -7.247 -0.359 -1.666 1.00 72.11 C ATOM 458 SG CYS A 31 -7.885 -0.405 0.032 1.00 33.24 S ATOM 0 H CYS A 31 -7.228 -0.949 -4.470 1.00 13.32 H new ATOM 0 HA CYS A 31 -7.278 -2.504 -1.986 1.00 2.44 H new ATOM 0 HB2 CYS A 31 -6.166 -0.227 -1.626 1.00 72.11 H new ATOM 0 HB3 CYS A 31 -7.657 0.518 -2.166 1.00 72.11 H new ATOM 463 N ARG A 32 -9.762 -2.241 -1.869 1.00 44.01 N ATOM 464 CA ARG A 32 -11.190 -2.419 -2.000 1.00 55.22 C ATOM 465 C ARG A 32 -11.887 -1.941 -0.729 1.00 45.54 C ATOM 466 O ARG A 32 -11.238 -1.812 0.337 1.00 22.50 O ATOM 467 CB ARG A 32 -11.493 -3.899 -2.258 1.00 32.11 C ATOM 468 CG ARG A 32 -11.129 -4.809 -1.094 1.00 33.12 C ATOM 469 CD ARG A 32 -11.235 -6.274 -1.461 1.00 42.33 C ATOM 470 NE ARG A 32 -12.549 -6.637 -2.013 1.00 34.42 N ATOM 471 CZ ARG A 32 -12.990 -7.891 -2.168 1.00 22.01 C ATOM 472 NH1 ARG A 32 -12.265 -8.919 -1.729 1.00 55.33 N ATOM 473 NH2 ARG A 32 -14.161 -8.106 -2.757 1.00 41.44 N ATOM 0 H ARG A 32 -9.378 -2.589 -0.990 1.00 44.01 H new ATOM 0 HA ARG A 32 -11.561 -1.831 -2.839 1.00 55.22 H new ATOM 0 HB2 ARG A 32 -12.555 -4.011 -2.477 1.00 32.11 H new ATOM 0 HB3 ARG A 32 -10.949 -4.223 -3.145 1.00 32.11 H new ATOM 0 HG2 ARG A 32 -10.112 -4.590 -0.768 1.00 33.12 H new ATOM 0 HG3 ARG A 32 -11.787 -4.599 -0.251 1.00 33.12 H new ATOM 0 HD2 ARG A 32 -10.462 -6.517 -2.190 1.00 42.33 H new ATOM 0 HD3 ARG A 32 -11.040 -6.879 -0.576 1.00 42.33 H new ATOM 0 HE ARG A 32 -13.169 -5.879 -2.298 1.00 34.42 H new ATOM 0 HH11 ARG A 32 -11.369 -8.753 -1.272 1.00 55.33 H new ATOM 0 HH12 ARG A 32 -12.606 -9.872 -1.850 1.00 55.33 H new ATOM 0 HH21 ARG A 32 -14.718 -7.318 -3.088 1.00 41.44 H new ATOM 0 HH22 ARG A 32 -14.503 -9.059 -2.879 1.00 41.44 H new ATOM 488 N ALA B 101 -9.971 5.553 -5.332 1.00 45.02 N ATOM 489 CA ALA B 101 -9.252 5.249 -4.109 1.00 74.31 C ATOM 490 C ALA B 101 -7.912 5.962 -4.100 1.00 63.32 C ATOM 491 O ALA B 101 -7.326 6.206 -5.156 1.00 25.44 O ATOM 492 CB ALA B 101 -9.034 3.738 -3.992 1.00 71.22 C ATOM 0 HA ALA B 101 -9.843 5.592 -3.260 1.00 74.31 H new ATOM 0 HB1 ALA B 101 -8.494 3.519 -3.071 1.00 71.22 H new ATOM 0 HB2 ALA B 101 -9.999 3.231 -3.976 1.00 71.22 H new ATOM 0 HB3 ALA B 101 -8.454 3.387 -4.845 1.00 71.22 H new ATOM 498 N THR B 102 -7.455 6.339 -2.945 1.00 25.21 N ATOM 499 CA THR B 102 -6.140 6.886 -2.804 1.00 74.12 C ATOM 500 C THR B 102 -5.494 6.292 -1.566 1.00 60.02 C ATOM 501 O THR B 102 -5.910 6.571 -0.435 1.00 72.41 O ATOM 502 CB THR B 102 -6.186 8.419 -2.692 1.00 63.15 C ATOM 503 OG1 THR B 102 -6.844 8.950 -3.851 1.00 61.23 O ATOM 504 CG2 THR B 102 -4.783 8.997 -2.599 1.00 74.02 C ATOM 0 H THR B 102 -7.982 6.276 -2.074 1.00 25.21 H new ATOM 0 HA THR B 102 -5.554 6.636 -3.689 1.00 74.12 H new ATOM 0 HB THR B 102 -6.731 8.691 -1.788 1.00 63.15 H new ATOM 0 HG1 THR B 102 -6.880 9.927 -3.788 1.00 61.23 H new ATOM 0 HG21 THR B 102 -4.841 10.083 -2.521 1.00 74.02 H new ATOM 0 HG22 THR B 102 -4.282 8.596 -1.718 1.00 74.02 H new ATOM 0 HG23 THR B 102 -4.219 8.727 -3.492 1.00 74.02 H new ATOM 512 N CYS B 103 -4.486 5.493 -1.772 1.00 3.11 N ATOM 513 CA CYS B 103 -3.824 4.824 -0.683 1.00 70.10 C ATOM 514 C CYS B 103 -2.340 5.183 -0.748 1.00 50.14 C ATOM 515 O CYS B 103 -1.866 5.693 -1.782 1.00 14.11 O ATOM 516 CB CYS B 103 -3.977 3.290 -0.819 1.00 35.44 C ATOM 517 SG CYS B 103 -5.686 2.611 -1.104 1.00 2.41 S ATOM 0 H CYS B 103 -4.100 5.286 -2.693 1.00 3.11 H new ATOM 0 HA CYS B 103 -4.264 5.135 0.264 1.00 70.10 H new ATOM 0 HB2 CYS B 103 -3.344 2.962 -1.644 1.00 35.44 H new ATOM 0 HB3 CYS B 103 -3.581 2.832 0.088 1.00 35.44 H new ATOM 522 N TYR B 104 -1.612 4.931 0.318 1.00 55.23 N ATOM 523 CA TYR B 104 -0.190 5.209 0.360 1.00 21.51 C ATOM 524 C TYR B 104 0.499 4.347 1.396 1.00 20.33 C ATOM 525 O TYR B 104 -0.081 4.041 2.453 1.00 22.03 O ATOM 526 CB TYR B 104 0.116 6.719 0.537 1.00 52.12 C ATOM 527 CG TYR B 104 -0.584 7.388 1.692 1.00 73.53 C ATOM 528 CD1 TYR B 104 -1.842 7.958 1.517 1.00 71.44 C ATOM 529 CD2 TYR B 104 0.005 7.462 2.943 1.00 22.42 C ATOM 530 CE1 TYR B 104 -2.495 8.578 2.550 1.00 61.43 C ATOM 531 CE2 TYR B 104 -0.633 8.082 3.991 1.00 63.45 C ATOM 532 CZ TYR B 104 -1.893 8.643 3.789 1.00 24.43 C ATOM 533 OH TYR B 104 -2.549 9.269 4.832 1.00 51.12 O ATOM 0 H TYR B 104 -1.986 4.529 1.178 1.00 55.23 H new ATOM 0 HA TYR B 104 0.225 4.941 -0.612 1.00 21.51 H new ATOM 0 HB2 TYR B 104 1.191 6.842 0.665 1.00 52.12 H new ATOM 0 HB3 TYR B 104 -0.157 7.238 -0.382 1.00 52.12 H new ATOM 0 HD1 TYR B 104 -2.313 7.911 0.546 1.00 71.44 H new ATOM 0 HD2 TYR B 104 0.981 7.026 3.098 1.00 22.42 H new ATOM 0 HE1 TYR B 104 -3.472 9.012 2.395 1.00 61.43 H new ATOM 0 HE2 TYR B 104 -0.162 8.134 4.962 1.00 63.45 H new ATOM 0 HH TYR B 104 -3.517 9.179 4.711 1.00 51.12 H new ATOM 543 N CYS B 105 1.704 3.934 1.077 1.00 30.53 N ATOM 544 CA CYS B 105 2.482 3.064 1.926 1.00 23.34 C ATOM 545 C CYS B 105 3.116 3.885 3.031 1.00 41.33 C ATOM 546 O CYS B 105 3.962 4.753 2.771 1.00 0.04 O ATOM 547 CB CYS B 105 3.562 2.350 1.090 1.00 0.43 C ATOM 548 SG CYS B 105 2.893 1.489 -0.373 1.00 21.14 S ATOM 0 H CYS B 105 2.176 4.196 0.211 1.00 30.53 H new ATOM 0 HA CYS B 105 1.837 2.307 2.372 1.00 23.34 H new ATOM 0 HB2 CYS B 105 4.302 3.081 0.765 1.00 0.43 H new ATOM 0 HB3 CYS B 105 4.082 1.629 1.721 1.00 0.43 H new ATOM 553 N ARG B 106 2.691 3.653 4.252 1.00 1.04 N ATOM 554 CA ARG B 106 3.207 4.404 5.358 1.00 72.22 C ATOM 555 C ARG B 106 4.334 3.642 5.940 1.00 12.35 C ATOM 556 O ARG B 106 4.345 2.421 5.900 1.00 21.40 O ATOM 557 CB ARG B 106 2.198 4.573 6.479 1.00 73.14 C ATOM 558 CG ARG B 106 0.783 4.708 6.067 1.00 1.54 C ATOM 559 CD ARG B 106 -0.055 5.101 7.252 1.00 74.34 C ATOM 560 NE ARG B 106 0.037 4.227 8.436 1.00 13.20 N ATOM 561 CZ ARG B 106 -0.960 4.062 9.337 1.00 13.12 C ATOM 562 NH1 ARG B 106 -2.157 4.542 9.095 1.00 21.03 N ATOM 563 NH2 ARG B 106 -0.732 3.450 10.486 1.00 3.34 N ATOM 0 H ARG B 106 1.992 2.952 4.497 1.00 1.04 H new ATOM 0 HA ARG B 106 3.486 5.386 4.977 1.00 72.22 H new ATOM 0 HB2 ARG B 106 2.280 3.716 7.147 1.00 73.14 H new ATOM 0 HB3 ARG B 106 2.472 5.455 7.057 1.00 73.14 H new ATOM 0 HG2 ARG B 106 0.693 5.458 5.281 1.00 1.54 H new ATOM 0 HG3 ARG B 106 0.424 3.766 5.652 1.00 1.54 H new ATOM 0 HD2 ARG B 106 0.226 6.111 7.550 1.00 74.34 H new ATOM 0 HD3 ARG B 106 -1.097 5.140 6.936 1.00 74.34 H new ATOM 0 HE ARG B 106 0.906 3.715 8.586 1.00 13.20 H new ATOM 0 HH11 ARG B 106 -2.340 5.042 8.225 1.00 21.03 H new ATOM 0 HH12 ARG B 106 -2.905 4.415 9.777 1.00 21.03 H new ATOM 0 HH21 ARG B 106 0.201 3.098 10.700 1.00 3.34 H new ATOM 0 HH22 ARG B 106 -1.489 3.330 11.159 1.00 3.34 H new ATOM 577 N THR B 107 5.238 4.324 6.512 1.00 74.00 N ATOM 578 CA THR B 107 6.341 3.693 7.154 1.00 52.31 C ATOM 579 C THR B 107 6.129 3.733 8.662 1.00 25.22 C ATOM 580 O THR B 107 7.019 3.432 9.466 1.00 45.25 O ATOM 581 CB THR B 107 7.635 4.375 6.727 1.00 52.20 C ATOM 582 OG1 THR B 107 7.546 5.795 6.970 1.00 62.34 O ATOM 583 CG2 THR B 107 7.849 4.138 5.248 1.00 4.35 C ATOM 0 H THR B 107 5.246 5.343 6.556 1.00 74.00 H new ATOM 0 HA THR B 107 6.415 2.646 6.859 1.00 52.31 H new ATOM 0 HB THR B 107 8.467 3.964 7.299 1.00 52.20 H new ATOM 0 HG1 THR B 107 8.382 6.227 6.695 1.00 62.34 H new ATOM 0 HG21 THR B 107 8.773 4.622 4.932 1.00 4.35 H new ATOM 0 HG22 THR B 107 7.917 3.067 5.057 1.00 4.35 H new ATOM 0 HG23 THR B 107 7.011 4.554 4.688 1.00 4.35 H new ATOM 591 N GLY B 108 4.906 4.055 9.019 1.00 44.13 N ATOM 592 CA GLY B 108 4.503 4.183 10.362 1.00 22.21 C ATOM 593 C GLY B 108 3.050 4.535 10.413 1.00 72.33 C ATOM 594 O GLY B 108 2.202 3.692 10.121 1.00 15.44 O ATOM 0 H GLY B 108 4.159 4.236 8.349 1.00 44.13 H new ATOM 0 HA2 GLY B 108 4.682 3.250 10.897 1.00 22.21 H new ATOM 0 HA3 GLY B 108 5.093 4.954 10.858 1.00 22.21 H new ATOM 598 N ARG B 109 2.767 5.783 10.669 1.00 51.24 N ATOM 599 CA ARG B 109 1.407 6.272 10.856 1.00 4.32 C ATOM 600 C ARG B 109 1.066 7.316 9.805 1.00 12.41 C ATOM 601 O ARG B 109 1.941 7.794 9.101 1.00 71.24 O ATOM 602 CB ARG B 109 1.305 6.885 12.251 1.00 70.54 C ATOM 603 CG ARG B 109 2.249 8.053 12.481 1.00 33.20 C ATOM 604 CD ARG B 109 2.323 8.427 13.945 1.00 72.33 C ATOM 605 NE ARG B 109 2.967 7.367 14.737 1.00 31.22 N ATOM 606 CZ ARG B 109 2.934 7.264 16.071 1.00 74.30 C ATOM 607 NH1 ARG B 109 2.162 8.069 16.790 1.00 75.32 N ATOM 608 NH2 ARG B 109 3.657 6.329 16.679 1.00 13.15 N ATOM 0 H ARG B 109 3.478 6.509 10.757 1.00 51.24 H new ATOM 0 HA ARG B 109 0.703 5.446 10.753 1.00 4.32 H new ATOM 0 HB2 ARG B 109 0.281 7.220 12.416 1.00 70.54 H new ATOM 0 HB3 ARG B 109 1.511 6.113 12.992 1.00 70.54 H new ATOM 0 HG2 ARG B 109 3.244 7.794 12.120 1.00 33.20 H new ATOM 0 HG3 ARG B 109 1.913 8.913 11.901 1.00 33.20 H new ATOM 0 HD2 ARG B 109 2.881 9.357 14.057 1.00 72.33 H new ATOM 0 HD3 ARG B 109 1.319 8.610 14.327 1.00 72.33 H new ATOM 0 HE ARG B 109 3.482 6.650 14.226 1.00 31.22 H new ATOM 0 HH11 ARG B 109 1.588 8.773 16.326 1.00 75.32 H new ATOM 0 HH12 ARG B 109 2.143 7.984 17.806 1.00 75.32 H new ATOM 0 HH21 ARG B 109 4.234 5.693 16.129 1.00 13.15 H new ATOM 0 HH22 ARG B 109 3.634 6.248 17.695 1.00 13.15 H new ATOM 622 N CYS B 110 -0.195 7.652 9.696 1.00 63.12 N ATOM 623 CA CYS B 110 -0.634 8.706 8.772 1.00 64.34 C ATOM 624 C CYS B 110 -1.572 9.608 9.496 1.00 75.13 C ATOM 625 O CYS B 110 -2.090 9.220 10.548 1.00 3.33 O ATOM 626 CB CYS B 110 -1.284 8.165 7.472 1.00 20.32 C ATOM 627 SG CYS B 110 -2.741 7.113 7.660 1.00 51.24 S ATOM 0 H CYS B 110 -0.948 7.219 10.230 1.00 63.12 H new ATOM 0 HA CYS B 110 0.252 9.250 8.445 1.00 64.34 H new ATOM 0 HB2 CYS B 110 -1.559 9.017 6.851 1.00 20.32 H new ATOM 0 HB3 CYS B 110 -0.528 7.602 6.924 1.00 20.32 H new ATOM 695 N SER B 115 -7.652 3.643 10.367 1.00 34.01 N ATOM 696 CA SER B 115 -7.771 3.024 9.089 1.00 42.41 C ATOM 697 C SER B 115 -6.438 2.437 8.641 1.00 45.23 C ATOM 698 O SER B 115 -5.663 3.071 7.944 1.00 5.35 O ATOM 699 CB SER B 115 -8.327 4.021 8.044 1.00 40.00 C ATOM 700 OG SER B 115 -8.479 3.426 6.760 1.00 34.43 O ATOM 0 HA SER B 115 -8.481 2.202 9.175 1.00 42.41 H new ATOM 0 HB2 SER B 115 -9.291 4.400 8.383 1.00 40.00 H new ATOM 0 HB3 SER B 115 -7.657 4.877 7.969 1.00 40.00 H new ATOM 0 HG SER B 115 -8.834 4.089 6.132 1.00 34.43 H new ATOM 706 N LEU B 116 -6.113 1.306 9.183 1.00 70.51 N ATOM 707 CA LEU B 116 -5.020 0.529 8.699 1.00 20.11 C ATOM 708 C LEU B 116 -5.682 -0.543 7.876 1.00 44.11 C ATOM 709 O LEU B 116 -6.463 -1.348 8.393 1.00 14.33 O ATOM 710 CB LEU B 116 -4.141 -0.003 9.875 1.00 2.44 C ATOM 711 CG LEU B 116 -2.845 -0.810 9.571 1.00 14.14 C ATOM 712 CD1 LEU B 116 -2.121 -1.083 10.865 1.00 42.11 C ATOM 713 CD2 LEU B 116 -3.171 -2.133 8.909 1.00 63.43 C ATOM 0 H LEU B 116 -6.602 0.895 9.978 1.00 70.51 H new ATOM 0 HA LEU B 116 -4.308 1.091 8.095 1.00 20.11 H new ATOM 0 HB2 LEU B 116 -3.854 0.857 10.480 1.00 2.44 H new ATOM 0 HB3 LEU B 116 -4.777 -0.633 10.497 1.00 2.44 H new ATOM 0 HG LEU B 116 -2.223 -0.223 8.895 1.00 14.14 H new ATOM 0 HD11 LEU B 116 -1.212 -1.648 10.661 1.00 42.11 H new ATOM 0 HD12 LEU B 116 -1.862 -0.138 11.343 1.00 42.11 H new ATOM 0 HD13 LEU B 116 -2.766 -1.660 11.528 1.00 42.11 H new ATOM 0 HD21 LEU B 116 -2.248 -2.676 8.708 1.00 63.43 H new ATOM 0 HD22 LEU B 116 -3.803 -2.725 9.571 1.00 63.43 H new ATOM 0 HD23 LEU B 116 -3.697 -1.951 7.972 1.00 63.43 H new ATOM 725 N SER B 117 -5.429 -0.518 6.628 1.00 70.41 N ATOM 726 CA SER B 117 -6.127 -1.359 5.705 1.00 70.04 C ATOM 727 C SER B 117 -5.242 -2.429 5.112 1.00 75.15 C ATOM 728 O SER B 117 -5.708 -3.291 4.346 1.00 34.13 O ATOM 729 CB SER B 117 -6.735 -0.480 4.633 1.00 60.24 C ATOM 730 OG SER B 117 -5.754 0.373 4.061 1.00 43.44 O ATOM 0 H SER B 117 -4.728 0.087 6.200 1.00 70.41 H new ATOM 0 HA SER B 117 -6.912 -1.896 6.237 1.00 70.04 H new ATOM 0 HB2 SER B 117 -7.180 -1.102 3.856 1.00 60.24 H new ATOM 0 HB3 SER B 117 -7.539 0.119 5.061 1.00 60.24 H new ATOM 0 HG SER B 117 -6.022 0.615 3.150 1.00 43.44 H new ATOM 736 N GLY B 118 -3.986 -2.378 5.435 1.00 4.41 N ATOM 737 CA GLY B 118 -3.076 -3.356 4.955 1.00 45.42 C ATOM 738 C GLY B 118 -1.715 -3.160 5.530 1.00 22.33 C ATOM 739 O GLY B 118 -1.416 -2.089 6.071 1.00 71.21 O ATOM 0 H GLY B 118 -3.572 -1.663 6.033 1.00 4.41 H new ATOM 0 HA2 GLY B 118 -3.441 -4.351 5.210 1.00 45.42 H new ATOM 0 HA3 GLY B 118 -3.024 -3.305 3.867 1.00 45.42 H new ATOM 743 N VAL B 119 -0.908 -4.176 5.439 1.00 41.04 N ATOM 744 CA VAL B 119 0.469 -4.146 5.887 1.00 15.41 C ATOM 745 C VAL B 119 1.347 -4.943 4.981 1.00 73.21 C ATOM 746 O VAL B 119 0.942 -5.982 4.443 1.00 1.20 O ATOM 747 CB VAL B 119 0.688 -4.633 7.350 1.00 72.10 C ATOM 748 CG1 VAL B 119 0.301 -3.570 8.340 1.00 34.20 C ATOM 749 CG2 VAL B 119 -0.091 -5.910 7.622 1.00 15.44 C ATOM 0 H VAL B 119 -1.188 -5.073 5.043 1.00 41.04 H new ATOM 0 HA VAL B 119 0.739 -3.090 5.859 1.00 15.41 H new ATOM 0 HB VAL B 119 1.751 -4.843 7.469 1.00 72.10 H new ATOM 0 HG11 VAL B 119 0.465 -3.939 9.353 1.00 34.20 H new ATOM 0 HG12 VAL B 119 0.909 -2.680 8.175 1.00 34.20 H new ATOM 0 HG13 VAL B 119 -0.752 -3.319 8.211 1.00 34.20 H new ATOM 0 HG21 VAL B 119 0.080 -6.228 8.650 1.00 15.44 H new ATOM 0 HG22 VAL B 119 -1.155 -5.727 7.471 1.00 15.44 H new ATOM 0 HG23 VAL B 119 0.243 -6.692 6.940 1.00 15.44 H new ATOM 759 N CYS B 120 2.510 -4.457 4.800 1.00 13.53 N ATOM 760 CA CYS B 120 3.511 -5.115 4.044 1.00 51.55 C ATOM 761 C CYS B 120 4.854 -4.825 4.630 1.00 73.01 C ATOM 762 O CYS B 120 5.283 -3.693 4.691 1.00 71.20 O ATOM 763 CB CYS B 120 3.440 -4.738 2.549 1.00 61.23 C ATOM 764 SG CYS B 120 3.280 -2.963 2.187 1.00 53.25 S ATOM 0 H CYS B 120 2.808 -3.560 5.184 1.00 13.53 H new ATOM 0 HA CYS B 120 3.337 -6.190 4.095 1.00 51.55 H new ATOM 0 HB2 CYS B 120 4.338 -5.110 2.057 1.00 61.23 H new ATOM 0 HB3 CYS B 120 2.593 -5.258 2.102 1.00 61.23 H new ATOM 769 N GLU B 121 5.505 -5.825 5.104 1.00 55.01 N ATOM 770 CA GLU B 121 6.800 -5.631 5.634 1.00 11.14 C ATOM 771 C GLU B 121 7.778 -5.986 4.592 1.00 10.31 C ATOM 772 O GLU B 121 7.776 -7.109 4.051 1.00 72.22 O ATOM 773 CB GLU B 121 6.987 -6.384 6.947 1.00 65.42 C ATOM 774 CG GLU B 121 8.383 -6.295 7.582 1.00 40.20 C ATOM 775 CD GLU B 121 9.390 -7.265 6.986 1.00 34.43 C ATOM 776 OE1 GLU B 121 9.360 -8.454 7.377 1.00 24.31 O ATOM 777 OE2 GLU B 121 10.202 -6.877 6.127 1.00 3.13 O ATOM 0 H GLU B 121 5.160 -6.785 5.135 1.00 55.01 H new ATOM 0 HA GLU B 121 6.956 -4.585 5.900 1.00 11.14 H new ATOM 0 HB2 GLU B 121 6.258 -6.008 7.665 1.00 65.42 H new ATOM 0 HB3 GLU B 121 6.754 -7.435 6.776 1.00 65.42 H new ATOM 0 HG2 GLU B 121 8.760 -5.279 7.468 1.00 40.20 H new ATOM 0 HG3 GLU B 121 8.298 -6.485 8.652 1.00 40.20 H new ATOM 784 N ILE B 122 8.590 -5.028 4.274 1.00 43.43 N ATOM 785 CA ILE B 122 9.517 -5.150 3.205 1.00 52.12 C ATOM 786 C ILE B 122 10.855 -4.616 3.677 1.00 33.11 C ATOM 787 O ILE B 122 10.932 -3.521 4.245 1.00 42.44 O ATOM 788 CB ILE B 122 9.040 -4.337 1.965 1.00 31.24 C ATOM 789 CG1 ILE B 122 7.538 -4.609 1.702 1.00 24.43 C ATOM 790 CG2 ILE B 122 9.876 -4.731 0.748 1.00 62.34 C ATOM 791 CD1 ILE B 122 6.950 -3.791 0.612 1.00 30.54 C ATOM 0 H ILE B 122 8.625 -4.131 4.758 1.00 43.43 H new ATOM 0 HA ILE B 122 9.600 -6.197 2.913 1.00 52.12 H new ATOM 0 HB ILE B 122 9.170 -3.272 2.155 1.00 31.24 H new ATOM 0 HG12 ILE B 122 7.409 -5.664 1.459 1.00 24.43 H new ATOM 0 HG13 ILE B 122 6.981 -4.423 2.620 1.00 24.43 H new ATOM 0 HG21 ILE B 122 9.544 -4.163 -0.121 1.00 62.34 H new ATOM 0 HG22 ILE B 122 10.926 -4.515 0.943 1.00 62.34 H new ATOM 0 HG23 ILE B 122 9.755 -5.797 0.553 1.00 62.34 H new ATOM 0 HD11 ILE B 122 5.896 -4.045 0.495 1.00 30.54 H new ATOM 0 HD12 ILE B 122 7.043 -2.734 0.860 1.00 30.54 H new ATOM 0 HD13 ILE B 122 7.478 -3.993 -0.320 1.00 30.54 H new ATOM 803 N SER B 123 11.881 -5.393 3.451 1.00 22.00 N ATOM 804 CA SER B 123 13.271 -5.122 3.849 1.00 32.22 C ATOM 805 C SER B 123 13.411 -4.839 5.368 1.00 10.24 C ATOM 806 O SER B 123 14.334 -4.135 5.793 1.00 23.12 O ATOM 807 CB SER B 123 13.889 -3.964 2.985 1.00 43.43 C ATOM 808 OG SER B 123 13.195 -2.712 3.133 1.00 62.23 O ATOM 0 H SER B 123 11.784 -6.282 2.960 1.00 22.00 H new ATOM 0 HA SER B 123 13.841 -6.030 3.653 1.00 32.22 H new ATOM 0 HB2 SER B 123 14.933 -3.828 3.266 1.00 43.43 H new ATOM 0 HB3 SER B 123 13.877 -4.257 1.935 1.00 43.43 H new ATOM 0 HG SER B 123 12.543 -2.783 3.862 1.00 62.23 H new ATOM 814 N GLY B 124 12.550 -5.460 6.180 1.00 71.52 N ATOM 815 CA GLY B 124 12.629 -5.294 7.622 1.00 74.20 C ATOM 816 C GLY B 124 11.966 -4.022 8.102 1.00 73.12 C ATOM 817 O GLY B 124 12.168 -3.594 9.236 1.00 63.45 O ATOM 0 H GLY B 124 11.801 -6.074 5.862 1.00 71.52 H new ATOM 0 HA2 GLY B 124 12.159 -6.149 8.108 1.00 74.20 H new ATOM 0 HA3 GLY B 124 13.676 -5.290 7.926 1.00 74.20 H new ATOM 821 N ARG B 125 11.192 -3.415 7.246 1.00 2.03 N ATOM 822 CA ARG B 125 10.519 -2.192 7.547 1.00 63.31 C ATOM 823 C ARG B 125 9.031 -2.433 7.336 1.00 71.15 C ATOM 824 O ARG B 125 8.647 -3.065 6.342 1.00 33.34 O ATOM 825 CB ARG B 125 11.051 -1.130 6.589 1.00 15.32 C ATOM 826 CG ARG B 125 10.652 0.284 6.893 1.00 73.43 C ATOM 827 CD ARG B 125 11.312 1.227 5.900 1.00 11.04 C ATOM 828 NE ARG B 125 11.052 2.644 6.168 1.00 13.51 N ATOM 829 CZ ARG B 125 11.171 3.625 5.249 1.00 3.43 C ATOM 830 NH1 ARG B 125 11.392 3.320 3.964 1.00 10.14 N ATOM 831 NH2 ARG B 125 11.027 4.900 5.613 1.00 35.50 N ATOM 0 H ARG B 125 11.011 -3.766 6.305 1.00 2.03 H new ATOM 0 HA ARG B 125 10.684 -1.858 8.571 1.00 63.31 H new ATOM 0 HB2 ARG B 125 12.140 -1.187 6.582 1.00 15.32 H new ATOM 0 HB3 ARG B 125 10.713 -1.374 5.582 1.00 15.32 H new ATOM 0 HG2 ARG B 125 9.568 0.386 6.840 1.00 73.43 H new ATOM 0 HG3 ARG B 125 10.948 0.545 7.909 1.00 73.43 H new ATOM 0 HD2 ARG B 125 12.388 1.056 5.911 1.00 11.04 H new ATOM 0 HD3 ARG B 125 10.962 0.986 4.896 1.00 11.04 H new ATOM 0 HE ARG B 125 10.762 2.906 7.110 1.00 13.51 H new ATOM 0 HH11 ARG B 125 11.471 2.344 3.678 1.00 10.14 H new ATOM 0 HH12 ARG B 125 11.482 4.064 3.271 1.00 10.14 H new ATOM 0 HH21 ARG B 125 10.827 5.133 6.586 1.00 35.50 H new ATOM 0 HH22 ARG B 125 11.117 5.642 4.919 1.00 35.50 H new ATOM 845 N LEU B 126 8.190 -1.956 8.236 1.00 63.44 N ATOM 846 CA LEU B 126 6.785 -2.248 8.120 1.00 43.22 C ATOM 847 C LEU B 126 6.094 -1.120 7.370 1.00 41.52 C ATOM 848 O LEU B 126 6.096 0.037 7.809 1.00 54.42 O ATOM 849 CB LEU B 126 6.122 -2.381 9.499 1.00 61.11 C ATOM 850 CG LEU B 126 4.979 -3.420 9.627 1.00 14.50 C ATOM 851 CD1 LEU B 126 4.033 -3.436 8.446 1.00 23.01 C ATOM 852 CD2 LEU B 126 5.503 -4.797 9.976 1.00 1.43 C ATOM 0 H LEU B 126 8.453 -1.379 9.035 1.00 63.44 H new ATOM 0 HA LEU B 126 6.686 -3.193 7.586 1.00 43.22 H new ATOM 0 HB2 LEU B 126 6.895 -2.635 10.225 1.00 61.11 H new ATOM 0 HB3 LEU B 126 5.727 -1.405 9.782 1.00 61.11 H new ATOM 0 HG LEU B 126 4.370 -3.088 10.468 1.00 14.50 H new ATOM 0 HD11 LEU B 126 3.261 -4.188 8.609 1.00 23.01 H new ATOM 0 HD12 LEU B 126 3.568 -2.456 8.339 1.00 23.01 H new ATOM 0 HD13 LEU B 126 4.588 -3.676 7.539 1.00 23.01 H new ATOM 0 HD21 LEU B 126 4.669 -5.494 10.056 1.00 1.43 H new ATOM 0 HD22 LEU B 126 6.185 -5.135 9.196 1.00 1.43 H new ATOM 0 HD23 LEU B 126 6.033 -4.754 10.928 1.00 1.43 H new ATOM 864 N TYR B 127 5.534 -1.458 6.262 1.00 52.11 N ATOM 865 CA TYR B 127 4.778 -0.558 5.462 1.00 13.10 C ATOM 866 C TYR B 127 3.284 -0.792 5.702 1.00 30.32 C ATOM 867 O TYR B 127 2.753 -1.844 5.393 1.00 63.33 O ATOM 868 CB TYR B 127 5.160 -0.741 3.982 1.00 52.42 C ATOM 869 CG TYR B 127 6.587 -0.339 3.674 1.00 1.34 C ATOM 870 CD1 TYR B 127 6.922 0.991 3.478 1.00 70.41 C ATOM 871 CD2 TYR B 127 7.599 -1.288 3.584 1.00 3.31 C ATOM 872 CE1 TYR B 127 8.222 1.368 3.206 1.00 12.34 C ATOM 873 CE2 TYR B 127 8.904 -0.914 3.306 1.00 10.23 C ATOM 874 CZ TYR B 127 9.207 0.414 3.119 1.00 21.42 C ATOM 875 OH TYR B 127 10.510 0.793 2.857 1.00 72.11 O ATOM 0 H TYR B 127 5.591 -2.400 5.874 1.00 52.11 H new ATOM 0 HA TYR B 127 5.001 0.473 5.738 1.00 13.10 H new ATOM 0 HB2 TYR B 127 5.017 -1.785 3.704 1.00 52.42 H new ATOM 0 HB3 TYR B 127 4.483 -0.151 3.364 1.00 52.42 H new ATOM 0 HD1 TYR B 127 6.152 1.746 3.539 1.00 70.41 H new ATOM 0 HD2 TYR B 127 7.365 -2.332 3.733 1.00 3.31 H new ATOM 0 HE1 TYR B 127 8.464 2.411 3.062 1.00 12.34 H new ATOM 0 HE2 TYR B 127 9.680 -1.662 3.237 1.00 10.23 H new ATOM 0 HH TYR B 127 11.115 0.050 3.063 1.00 72.11 H new ATOM 885 N ARG B 128 2.643 0.169 6.317 1.00 73.00 N ATOM 886 CA ARG B 128 1.204 0.107 6.580 1.00 52.13 C ATOM 887 C ARG B 128 0.468 0.802 5.506 1.00 4.15 C ATOM 888 O ARG B 128 0.984 1.717 4.890 1.00 3.42 O ATOM 889 CB ARG B 128 0.849 0.771 7.895 1.00 30.25 C ATOM 890 CG ARG B 128 1.174 -0.027 9.112 1.00 21.14 C ATOM 891 CD ARG B 128 1.063 0.821 10.344 1.00 2.42 C ATOM 892 NE ARG B 128 1.416 0.087 11.545 1.00 61.15 N ATOM 893 CZ ARG B 128 2.554 0.233 12.234 1.00 44.14 C ATOM 894 NH1 ARG B 128 3.543 0.985 11.752 1.00 62.31 N ATOM 895 NH2 ARG B 128 2.716 -0.405 13.378 1.00 0.02 N ATOM 0 H ARG B 128 3.091 1.021 6.654 1.00 73.00 H new ATOM 0 HA ARG B 128 0.927 -0.946 6.624 1.00 52.13 H new ATOM 0 HB2 ARG B 128 1.371 1.726 7.955 1.00 30.25 H new ATOM 0 HB3 ARG B 128 -0.219 0.991 7.897 1.00 30.25 H new ATOM 0 HG2 ARG B 128 0.497 -0.878 9.187 1.00 21.14 H new ATOM 0 HG3 ARG B 128 2.184 -0.430 9.031 1.00 21.14 H new ATOM 0 HD2 ARG B 128 1.714 1.689 10.246 1.00 2.42 H new ATOM 0 HD3 ARG B 128 0.044 1.196 10.435 1.00 2.42 H new ATOM 0 HE ARG B 128 0.742 -0.596 11.892 1.00 61.15 H new ATOM 0 HH11 ARG B 128 3.435 1.454 10.853 1.00 62.31 H new ATOM 0 HH12 ARG B 128 4.408 1.092 12.283 1.00 62.31 H new ATOM 0 HH21 ARG B 128 1.975 -1.008 13.735 1.00 0.02 H new ATOM 0 HH22 ARG B 128 3.582 -0.295 13.905 1.00 0.02 H new ATOM 909 N LEU B 129 -0.718 0.403 5.290 1.00 13.52 N ATOM 910 CA LEU B 129 -1.515 1.016 4.306 1.00 62.41 C ATOM 911 C LEU B 129 -2.695 1.677 4.972 1.00 12.11 C ATOM 912 O LEU B 129 -3.402 1.043 5.746 1.00 50.11 O ATOM 913 CB LEU B 129 -2.002 -0.028 3.292 1.00 3.43 C ATOM 914 CG LEU B 129 -0.917 -0.898 2.638 1.00 15.33 C ATOM 915 CD1 LEU B 129 -1.513 -1.841 1.614 1.00 22.12 C ATOM 916 CD2 LEU B 129 0.160 -0.056 2.009 1.00 14.13 C ATOM 0 H LEU B 129 -1.169 -0.362 5.792 1.00 13.52 H new ATOM 0 HA LEU B 129 -0.926 1.764 3.775 1.00 62.41 H new ATOM 0 HB2 LEU B 129 -2.713 -0.686 3.792 1.00 3.43 H new ATOM 0 HB3 LEU B 129 -2.548 0.490 2.503 1.00 3.43 H new ATOM 0 HG LEU B 129 -0.462 -1.493 3.430 1.00 15.33 H new ATOM 0 HD11 LEU B 129 -0.721 -2.443 1.169 1.00 22.12 H new ATOM 0 HD12 LEU B 129 -2.237 -2.496 2.100 1.00 22.12 H new ATOM 0 HD13 LEU B 129 -2.012 -1.264 0.835 1.00 22.12 H new ATOM 0 HD21 LEU B 129 0.910 -0.704 1.556 1.00 14.13 H new ATOM 0 HD22 LEU B 129 -0.279 0.582 1.242 1.00 14.13 H new ATOM 0 HD23 LEU B 129 0.629 0.564 2.773 1.00 14.13 H new ATOM 928 N CYS B 130 -2.857 2.940 4.739 1.00 62.23 N ATOM 929 CA CYS B 130 -4.048 3.636 5.141 1.00 62.11 C ATOM 930 C CYS B 130 -4.570 4.251 3.907 1.00 60.45 C ATOM 931 O CYS B 130 -3.776 4.675 3.045 1.00 3.21 O ATOM 932 CB CYS B 130 -3.817 4.676 6.265 1.00 60.42 C ATOM 933 SG CYS B 130 -2.736 6.055 5.907 1.00 33.12 S ATOM 0 H CYS B 130 -2.169 3.524 4.264 1.00 62.23 H new ATOM 0 HA CYS B 130 -4.762 2.945 5.588 1.00 62.11 H new ATOM 0 HB2 CYS B 130 -4.788 5.077 6.557 1.00 60.42 H new ATOM 0 HB3 CYS B 130 -3.416 4.151 7.132 1.00 60.42 H new ATOM 938 N CYS B 131 -5.841 4.281 3.746 1.00 52.22 N ATOM 939 CA CYS B 131 -6.341 4.693 2.493 1.00 55.54 C ATOM 940 C CYS B 131 -7.585 5.521 2.633 1.00 12.05 C ATOM 941 O CYS B 131 -8.295 5.449 3.646 1.00 54.44 O ATOM 942 CB CYS B 131 -6.602 3.449 1.649 1.00 60.24 C ATOM 943 SG CYS B 131 -7.001 3.769 -0.084 1.00 25.44 S ATOM 0 H CYS B 131 -6.538 4.032 4.448 1.00 52.22 H new ATOM 0 HA CYS B 131 -5.603 5.328 2.003 1.00 55.54 H new ATOM 0 HB2 CYS B 131 -5.721 2.809 1.691 1.00 60.24 H new ATOM 0 HB3 CYS B 131 -7.423 2.890 2.098 1.00 60.24 H new ATOM 948 N ARG B 132 -7.820 6.321 1.638 1.00 62.13 N ATOM 949 CA ARG B 132 -8.979 7.124 1.546 1.00 60.44 C ATOM 950 C ARG B 132 -9.710 6.750 0.256 1.00 51.15 C ATOM 951 O ARG B 132 -9.222 7.071 -0.835 1.00 38.31 O ATOM 952 CB ARG B 132 -8.639 8.635 1.625 1.00 4.13 C ATOM 953 CG ARG B 132 -7.706 9.145 0.540 1.00 61.41 C ATOM 954 CD ARG B 132 -7.506 10.642 0.619 1.00 71.54 C ATOM 955 NE ARG B 132 -8.784 11.359 0.519 1.00 60.30 N ATOM 956 CZ ARG B 132 -9.151 12.154 -0.490 1.00 1.31 C ATOM 957 NH1 ARG B 132 -8.337 12.352 -1.523 1.00 43.10 N ATOM 958 NH2 ARG B 132 -10.337 12.741 -0.469 1.00 53.32 N ATOM 959 OXT ARG B 132 -10.764 6.099 0.332 1.00 38.31 O ATOM 0 H ARG B 132 -7.184 6.429 0.848 1.00 62.13 H new ATOM 0 HA ARG B 132 -9.635 6.935 2.396 1.00 60.44 H new ATOM 0 HB2 ARG B 132 -9.568 9.203 1.580 1.00 4.13 H new ATOM 0 HB3 ARG B 132 -8.188 8.839 2.596 1.00 4.13 H new ATOM 0 HG2 ARG B 132 -6.741 8.646 0.628 1.00 61.41 H new ATOM 0 HG3 ARG B 132 -8.111 8.885 -0.438 1.00 61.41 H new ATOM 0 HD2 ARG B 132 -7.017 10.896 1.559 1.00 71.54 H new ATOM 0 HD3 ARG B 132 -6.842 10.965 -0.183 1.00 71.54 H new ATOM 0 HE ARG B 132 -9.447 11.240 1.285 1.00 60.30 H new ATOM 0 HH11 ARG B 132 -7.425 11.895 -1.549 1.00 43.10 H new ATOM 0 HH12 ARG B 132 -8.624 12.960 -2.290 1.00 43.10 H new ATOM 0 HH21 ARG B 132 -10.969 12.586 0.317 1.00 53.32 H new ATOM 0 HH22 ARG B 132 -10.619 13.348 -1.238 1.00 53.32 H new