USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 179 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+ -167:sc= -0.0127 (180deg=-0.193) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0132 USER MOD Single : A 17 SER OG : rot 180:sc= 0.354 USER MOD Single : A 18 LYS NZ :NH3+ -162:sc=-0.000421 (180deg=-0.307) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -112:sc= 0.225 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.987 3.069 -3.835 1.00 32.54 N ATOM 2 CA ALA A 1 2.959 2.511 -2.964 1.00 62.11 C ATOM 3 C ALA A 1 3.549 2.078 -1.626 1.00 13.41 C ATOM 4 O ALA A 1 2.884 2.149 -0.592 1.00 44.25 O ATOM 5 CB ALA A 1 2.272 1.336 -3.644 1.00 54.45 C ATOM 0 H1 ALA A 1 3.537 3.552 -4.638 1.00 32.54 H new ATOM 0 H2 ALA A 1 4.563 3.750 -3.300 1.00 32.54 H new ATOM 0 H3 ALA A 1 4.595 2.303 -4.189 1.00 32.54 H new ATOM 0 HA ALA A 1 2.220 3.289 -2.771 1.00 62.11 H new ATOM 0 HB1 ALA A 1 1.507 0.929 -2.983 1.00 54.45 H new ATOM 0 HB2 ALA A 1 1.808 1.673 -4.571 1.00 54.45 H new ATOM 0 HB3 ALA A 1 3.008 0.563 -3.866 1.00 54.45 H new ATOM 11 N ALA A 2 4.799 1.630 -1.653 1.00 24.11 N ATOM 12 CA ALA A 2 5.478 1.187 -0.441 1.00 44.24 C ATOM 13 C ALA A 2 5.677 2.345 0.531 1.00 32.10 C ATOM 14 O ALA A 2 5.682 2.154 1.746 1.00 23.33 O ATOM 15 CB ALA A 2 6.817 0.552 -0.789 1.00 34.24 C ATOM 0 H ALA A 2 5.363 1.564 -2.501 1.00 24.11 H new ATOM 0 HA ALA A 2 4.850 0.441 0.046 1.00 44.24 H new ATOM 0 HB1 ALA A 2 7.313 0.226 0.125 1.00 34.24 H new ATOM 0 HB2 ALA A 2 6.654 -0.307 -1.440 1.00 34.24 H new ATOM 0 HB3 ALA A 2 7.444 1.282 -1.301 1.00 34.24 H new ATOM 21 N GLY A 3 5.840 3.547 -0.013 1.00 3.33 N ATOM 22 CA GLY A 3 6.038 4.718 0.822 1.00 52.13 C ATOM 23 C GLY A 3 7.180 5.589 0.338 1.00 41.14 C ATOM 24 O GLY A 3 8.236 5.083 -0.042 1.00 0.54 O ATOM 0 H GLY A 3 5.839 3.731 -1.016 1.00 3.33 H new ATOM 0 HA2 GLY A 3 5.120 5.306 0.842 1.00 52.13 H new ATOM 0 HA3 GLY A 3 6.236 4.401 1.846 1.00 52.13 H new ATOM 28 N GLN A 4 6.968 6.901 0.349 1.00 52.00 N ATOM 29 CA GLN A 4 7.988 7.843 -0.095 1.00 1.41 C ATOM 30 C GLN A 4 8.878 8.270 1.068 1.00 61.30 C ATOM 31 O GLN A 4 8.395 8.531 2.170 1.00 30.52 O ATOM 32 CB GLN A 4 7.336 9.072 -0.730 1.00 54.24 C ATOM 33 CG GLN A 4 6.273 8.731 -1.763 1.00 10.43 C ATOM 34 CD GLN A 4 6.139 9.794 -2.835 1.00 51.51 C ATOM 35 OE1 GLN A 4 7.020 9.955 -3.680 1.00 71.33 O ATOM 36 NE2 GLN A 4 5.032 10.528 -2.807 1.00 4.24 N ATOM 0 H GLN A 4 6.099 7.335 0.660 1.00 52.00 H new ATOM 0 HA GLN A 4 8.608 7.343 -0.840 1.00 1.41 H new ATOM 0 HB2 GLN A 4 6.887 9.681 0.054 1.00 54.24 H new ATOM 0 HB3 GLN A 4 8.108 9.680 -1.202 1.00 54.24 H new ATOM 0 HG2 GLN A 4 6.519 7.778 -2.231 1.00 10.43 H new ATOM 0 HG3 GLN A 4 5.313 8.602 -1.262 1.00 10.43 H new ATOM 0 HE21 GLN A 4 4.327 10.361 -2.089 1.00 4.24 H new ATOM 0 HE22 GLN A 4 4.887 11.259 -3.504 1.00 4.24 H new ATOM 45 N CYS A 5 10.181 8.338 0.815 1.00 12.33 N ATOM 46 CA CYS A 5 11.139 8.732 1.841 1.00 45.14 C ATOM 47 C CYS A 5 10.956 10.198 2.223 1.00 52.03 C ATOM 48 O CYS A 5 10.441 10.995 1.438 1.00 3.31 O ATOM 49 CB CYS A 5 12.569 8.497 1.349 1.00 41.10 C ATOM 50 SG CYS A 5 12.878 6.808 0.742 1.00 62.34 S ATOM 0 H CYS A 5 10.597 8.125 -0.092 1.00 12.33 H new ATOM 0 HA CYS A 5 10.960 8.120 2.725 1.00 45.14 H new ATOM 0 HB2 CYS A 5 12.788 9.205 0.549 1.00 41.10 H new ATOM 0 HB3 CYS A 5 13.262 8.712 2.163 1.00 41.10 H new ATOM 55 N TYR A 6 11.380 10.546 3.432 1.00 22.35 N ATOM 56 CA TYR A 6 11.261 11.915 3.920 1.00 31.41 C ATOM 57 C TYR A 6 12.622 12.602 3.952 1.00 45.10 C ATOM 58 O TYR A 6 13.541 12.153 4.637 1.00 2.04 O ATOM 59 CB TYR A 6 10.637 11.928 5.317 1.00 45.32 C ATOM 60 CG TYR A 6 10.046 13.265 5.703 1.00 42.20 C ATOM 61 CD1 TYR A 6 8.870 13.721 5.121 1.00 74.33 C ATOM 62 CD2 TYR A 6 10.664 14.073 6.649 1.00 4.40 C ATOM 63 CE1 TYR A 6 8.326 14.942 5.470 1.00 70.22 C ATOM 64 CE2 TYR A 6 10.127 15.295 7.005 1.00 2.23 C ATOM 65 CZ TYR A 6 8.958 15.725 6.413 1.00 41.12 C ATOM 66 OH TYR A 6 8.421 16.942 6.764 1.00 54.20 O ATOM 0 H TYR A 6 11.810 9.899 4.093 1.00 22.35 H new ATOM 0 HA TYR A 6 10.614 12.463 3.235 1.00 31.41 H new ATOM 0 HB2 TYR A 6 9.857 11.168 5.365 1.00 45.32 H new ATOM 0 HB3 TYR A 6 11.397 11.651 6.048 1.00 45.32 H new ATOM 0 HD1 TYR A 6 8.372 13.110 4.383 1.00 74.33 H new ATOM 0 HD2 TYR A 6 11.580 13.740 7.114 1.00 4.40 H new ATOM 0 HE1 TYR A 6 7.411 15.281 5.007 1.00 70.22 H new ATOM 0 HE2 TYR A 6 10.620 15.910 7.743 1.00 2.23 H new ATOM 0 HH TYR A 6 8.988 17.367 7.441 1.00 54.20 H new ATOM 76 N ARG A 7 12.744 13.695 3.205 1.00 32.14 N ATOM 77 CA ARG A 7 13.992 14.445 3.147 1.00 43.43 C ATOM 78 C ARG A 7 15.177 13.512 2.916 1.00 3.10 C ATOM 79 O ARG A 7 16.268 13.736 3.439 1.00 42.33 O ATOM 80 CB ARG A 7 14.197 15.237 4.439 1.00 4.44 C ATOM 81 CG ARG A 7 13.088 16.237 4.723 1.00 4.25 C ATOM 82 CD ARG A 7 13.197 17.460 3.825 1.00 31.53 C ATOM 83 NE ARG A 7 11.998 17.650 3.013 1.00 1.13 N ATOM 84 CZ ARG A 7 10.845 18.098 3.498 1.00 24.14 C ATOM 85 NH1 ARG A 7 10.736 18.400 4.785 1.00 63.12 N ATOM 86 NH2 ARG A 7 9.799 18.245 2.696 1.00 72.10 N ATOM 0 H ARG A 7 11.993 14.080 2.632 1.00 32.14 H new ATOM 0 HA ARG A 7 13.930 15.140 2.309 1.00 43.43 H new ATOM 0 HB2 ARG A 7 14.269 14.541 5.274 1.00 4.44 H new ATOM 0 HB3 ARG A 7 15.148 15.768 4.383 1.00 4.44 H new ATOM 0 HG2 ARG A 7 12.119 15.760 4.574 1.00 4.25 H new ATOM 0 HG3 ARG A 7 13.134 16.546 5.767 1.00 4.25 H new ATOM 0 HD2 ARG A 7 13.364 18.346 4.437 1.00 31.53 H new ATOM 0 HD3 ARG A 7 14.064 17.355 3.173 1.00 31.53 H new ATOM 0 HE ARG A 7 12.049 17.427 2.019 1.00 1.13 H new ATOM 0 HH11 ARG A 7 11.538 18.289 5.405 1.00 63.12 H new ATOM 0 HH12 ARG A 7 9.850 18.744 5.155 1.00 63.12 H new ATOM 0 HH21 ARG A 7 9.879 18.014 1.706 1.00 72.10 H new ATOM 0 HH22 ARG A 7 8.914 18.589 3.069 1.00 72.10 H new ATOM 100 N GLY A 8 14.954 12.464 2.129 1.00 20.54 N ATOM 101 CA GLY A 8 16.012 11.512 1.844 1.00 73.21 C ATOM 102 C GLY A 8 16.298 10.594 3.016 1.00 52.10 C ATOM 103 O GLY A 8 17.440 10.189 3.231 1.00 2.14 O ATOM 0 H GLY A 8 14.060 12.257 1.684 1.00 20.54 H new ATOM 0 HA2 GLY A 8 15.734 10.913 0.977 1.00 73.21 H new ATOM 0 HA3 GLY A 8 16.921 12.052 1.580 1.00 73.21 H new ATOM 107 N ARG A 9 15.258 10.266 3.776 1.00 2.44 N ATOM 108 CA ARG A 9 15.404 9.393 4.935 1.00 40.13 C ATOM 109 C ARG A 9 14.093 8.675 5.243 1.00 42.32 C ATOM 110 O ARG A 9 13.024 9.285 5.241 1.00 14.33 O ATOM 111 CB ARG A 9 15.855 10.199 6.154 1.00 5.01 C ATOM 112 CG ARG A 9 16.627 9.379 7.175 1.00 71.51 C ATOM 113 CD ARG A 9 16.181 9.693 8.594 1.00 11.12 C ATOM 114 NE ARG A 9 16.234 11.124 8.880 1.00 10.31 N ATOM 115 CZ ARG A 9 17.357 11.776 9.161 1.00 14.53 C ATOM 116 NH1 ARG A 9 18.513 11.129 9.194 1.00 61.24 N ATOM 117 NH2 ARG A 9 17.324 13.079 9.410 1.00 12.43 N ATOM 0 H ARG A 9 14.306 10.591 3.610 1.00 2.44 H new ATOM 0 HA ARG A 9 16.162 8.645 4.702 1.00 40.13 H new ATOM 0 HB2 ARG A 9 16.479 11.028 5.820 1.00 5.01 H new ATOM 0 HB3 ARG A 9 14.979 10.633 6.636 1.00 5.01 H new ATOM 0 HG2 ARG A 9 16.484 8.317 6.974 1.00 71.51 H new ATOM 0 HG3 ARG A 9 17.693 9.581 7.074 1.00 71.51 H new ATOM 0 HD2 ARG A 9 15.164 9.331 8.743 1.00 11.12 H new ATOM 0 HD3 ARG A 9 16.816 9.158 9.300 1.00 11.12 H new ATOM 0 HE ARG A 9 15.361 11.652 8.863 1.00 10.31 H new ATOM 0 HH11 ARG A 9 18.542 10.127 9.003 1.00 61.24 H new ATOM 0 HH12 ARG A 9 19.373 11.633 9.410 1.00 61.24 H new ATOM 0 HH21 ARG A 9 16.436 13.581 9.386 1.00 12.43 H new ATOM 0 HH22 ARG A 9 18.186 13.579 9.626 1.00 12.43 H new ATOM 131 N CYS A 10 14.184 7.376 5.506 1.00 10.14 N ATOM 132 CA CYS A 10 13.006 6.574 5.815 1.00 25.14 C ATOM 133 C CYS A 10 12.878 6.353 7.320 1.00 41.32 C ATOM 134 O CYS A 10 13.727 6.791 8.097 1.00 52.14 O ATOM 135 CB CYS A 10 13.079 5.226 5.095 1.00 34.14 C ATOM 136 SG CYS A 10 12.935 5.342 3.283 1.00 11.21 S ATOM 0 H CYS A 10 15.061 6.856 5.511 1.00 10.14 H new ATOM 0 HA CYS A 10 12.126 7.117 5.469 1.00 25.14 H new ATOM 0 HB2 CYS A 10 14.025 4.744 5.343 1.00 34.14 H new ATOM 0 HB3 CYS A 10 12.284 4.582 5.471 1.00 34.14 H new ATOM 141 N SER A 11 11.811 5.671 7.723 1.00 1.14 N ATOM 142 CA SER A 11 11.569 5.395 9.135 1.00 61.14 C ATOM 143 C SER A 11 12.654 4.486 9.704 1.00 73.51 C ATOM 144 O SER A 11 13.201 3.637 9.001 1.00 54.24 O ATOM 145 CB SER A 11 10.195 4.748 9.321 1.00 24.12 C ATOM 146 OG SER A 11 9.244 5.304 8.430 1.00 44.11 O ATOM 0 H SER A 11 11.100 5.299 7.093 1.00 1.14 H new ATOM 0 HA SER A 11 11.593 6.342 9.675 1.00 61.14 H new ATOM 0 HB2 SER A 11 10.270 3.674 9.153 1.00 24.12 H new ATOM 0 HB3 SER A 11 9.860 4.888 10.349 1.00 24.12 H new ATOM 0 HG SER A 11 8.375 4.872 8.568 1.00 44.11 H new ATOM 152 N GLY A 12 12.960 4.670 10.985 1.00 71.13 N ATOM 153 CA GLY A 12 13.978 3.860 11.628 1.00 33.12 C ATOM 154 C GLY A 12 13.746 2.375 11.432 1.00 23.22 C ATOM 155 O GLY A 12 12.900 1.778 12.096 1.00 13.32 O ATOM 0 H GLY A 12 12.521 5.365 11.589 1.00 71.13 H new ATOM 0 HA2 GLY A 12 14.956 4.128 11.229 1.00 33.12 H new ATOM 0 HA3 GLY A 12 13.996 4.084 12.695 1.00 33.12 H new ATOM 159 N GLY A 13 14.501 1.776 10.515 1.00 35.45 N ATOM 160 CA GLY A 13 14.357 0.356 10.249 1.00 51.41 C ATOM 161 C GLY A 13 14.323 0.046 8.766 1.00 64.53 C ATOM 162 O GLY A 13 14.846 -0.980 8.327 1.00 74.14 O ATOM 0 H GLY A 13 15.209 2.248 9.952 1.00 35.45 H new ATOM 0 HA2 GLY A 13 15.184 -0.183 10.711 1.00 51.41 H new ATOM 0 HA3 GLY A 13 13.440 -0.007 10.714 1.00 51.41 H new ATOM 166 N LEU A 14 13.707 0.931 7.991 1.00 13.21 N ATOM 167 CA LEU A 14 13.605 0.746 6.548 1.00 63.23 C ATOM 168 C LEU A 14 14.740 1.465 5.825 1.00 22.43 C ATOM 169 O LEU A 14 15.528 2.182 6.443 1.00 71.11 O ATOM 170 CB LEU A 14 12.257 1.260 6.041 1.00 34.21 C ATOM 171 CG LEU A 14 11.044 0.380 6.349 1.00 65.01 C ATOM 172 CD1 LEU A 14 9.761 1.068 5.911 1.00 33.21 C ATOM 173 CD2 LEU A 14 11.183 -0.975 5.671 1.00 24.42 C ATOM 0 H LEU A 14 13.270 1.785 8.338 1.00 13.21 H new ATOM 0 HA LEU A 14 13.682 -0.321 6.338 1.00 63.23 H new ATOM 0 HB2 LEU A 14 12.083 2.247 6.469 1.00 34.21 H new ATOM 0 HB3 LEU A 14 12.323 1.388 4.961 1.00 34.21 H new ATOM 0 HG LEU A 14 10.998 0.222 7.426 1.00 65.01 H new ATOM 0 HD11 LEU A 14 8.909 0.427 6.138 1.00 33.21 H new ATOM 0 HD12 LEU A 14 9.656 2.014 6.442 1.00 33.21 H new ATOM 0 HD13 LEU A 14 9.797 1.257 4.838 1.00 33.21 H new ATOM 0 HD21 LEU A 14 10.311 -1.588 5.901 1.00 24.42 H new ATOM 0 HD22 LEU A 14 11.255 -0.836 4.592 1.00 24.42 H new ATOM 0 HD23 LEU A 14 12.082 -1.473 6.034 1.00 24.42 H new ATOM 185 N CYS A 15 14.817 1.269 4.513 1.00 10.31 N ATOM 186 CA CYS A 15 15.854 1.900 3.705 1.00 32.30 C ATOM 187 C CYS A 15 15.246 2.612 2.500 1.00 63.22 C ATOM 188 O CYS A 15 14.220 2.189 1.967 1.00 32.30 O ATOM 189 CB CYS A 15 16.869 0.856 3.236 1.00 23.10 C ATOM 190 SG CYS A 15 17.931 0.202 4.564 1.00 2.42 S ATOM 0 H CYS A 15 14.174 0.678 3.987 1.00 10.31 H new ATOM 0 HA CYS A 15 16.363 2.640 4.323 1.00 32.30 H new ATOM 0 HB2 CYS A 15 16.334 0.027 2.772 1.00 23.10 H new ATOM 0 HB3 CYS A 15 17.500 1.299 2.466 1.00 23.10 H new ATOM 195 N CYS A 16 15.887 3.695 2.075 1.00 44.23 N ATOM 196 CA CYS A 16 15.412 4.467 0.933 1.00 11.21 C ATOM 197 C CYS A 16 15.925 3.875 -0.376 1.00 63.31 C ATOM 198 O CYS A 16 17.126 3.666 -0.546 1.00 64.40 O ATOM 199 CB CYS A 16 15.858 5.925 1.055 1.00 3.53 C ATOM 200 SG CYS A 16 14.867 7.092 0.068 1.00 60.23 S ATOM 0 H CYS A 16 16.738 4.058 2.505 1.00 44.23 H new ATOM 0 HA CYS A 16 14.323 4.426 0.927 1.00 11.21 H new ATOM 0 HB2 CYS A 16 15.811 6.221 2.103 1.00 3.53 H new ATOM 0 HB3 CYS A 16 16.901 6.001 0.748 1.00 3.53 H new ATOM 205 N SER A 17 15.006 3.607 -1.298 1.00 65.34 N ATOM 206 CA SER A 17 15.365 3.035 -2.591 1.00 40.01 C ATOM 207 C SER A 17 15.840 4.121 -3.552 1.00 74.43 C ATOM 208 O SER A 17 15.708 5.313 -3.275 1.00 52.03 O ATOM 209 CB SER A 17 14.171 2.292 -3.193 1.00 32.23 C ATOM 210 OG SER A 17 13.270 3.192 -3.815 1.00 5.12 O ATOM 0 H SER A 17 14.008 3.777 -1.174 1.00 65.34 H new ATOM 0 HA SER A 17 16.181 2.330 -2.435 1.00 40.01 H new ATOM 0 HB2 SER A 17 14.523 1.563 -3.923 1.00 32.23 H new ATOM 0 HB3 SER A 17 13.653 1.736 -2.411 1.00 32.23 H new ATOM 0 HG SER A 17 12.517 2.692 -4.193 1.00 5.12 H new ATOM 216 N LYS A 18 16.393 3.699 -4.684 1.00 71.13 N ATOM 217 CA LYS A 18 16.887 4.633 -5.689 1.00 60.33 C ATOM 218 C LYS A 18 15.733 5.368 -6.363 1.00 12.12 C ATOM 219 O LYS A 18 15.945 6.324 -7.110 1.00 34.15 O ATOM 220 CB LYS A 18 17.716 3.891 -6.740 1.00 51.15 C ATOM 221 CG LYS A 18 18.315 4.803 -7.797 1.00 3.22 C ATOM 222 CD LYS A 18 19.678 4.309 -8.253 1.00 32.53 C ATOM 223 CE LYS A 18 19.556 3.321 -9.403 1.00 51.44 C ATOM 224 NZ LYS A 18 19.131 1.973 -8.935 1.00 53.31 N ATOM 0 H LYS A 18 16.510 2.716 -4.929 1.00 71.13 H new ATOM 0 HA LYS A 18 17.518 5.367 -5.188 1.00 60.33 H new ATOM 0 HB2 LYS A 18 18.520 3.350 -6.241 1.00 51.15 H new ATOM 0 HB3 LYS A 18 17.087 3.147 -7.228 1.00 51.15 H new ATOM 0 HG2 LYS A 18 17.643 4.860 -8.653 1.00 3.22 H new ATOM 0 HG3 LYS A 18 18.408 5.813 -7.397 1.00 3.22 H new ATOM 0 HD2 LYS A 18 20.288 5.157 -8.564 1.00 32.53 H new ATOM 0 HD3 LYS A 18 20.193 3.835 -7.417 1.00 32.53 H new ATOM 0 HE2 LYS A 18 18.835 3.697 -10.129 1.00 51.44 H new ATOM 0 HE3 LYS A 18 20.514 3.241 -9.916 1.00 51.44 H new ATOM 0 HZ1 LYS A 18 19.349 1.267 -9.667 1.00 53.31 H new ATOM 0 HZ2 LYS A 18 19.639 1.733 -8.060 1.00 53.31 H new ATOM 0 HZ3 LYS A 18 18.107 1.976 -8.751 1.00 53.31 H new ATOM 238 N TYR A 19 14.513 4.918 -6.093 1.00 73.52 N ATOM 239 CA TYR A 19 13.325 5.533 -6.674 1.00 62.51 C ATOM 240 C TYR A 19 12.652 6.468 -5.674 1.00 73.25 C ATOM 241 O TYR A 19 11.587 7.022 -5.945 1.00 44.34 O ATOM 242 CB TYR A 19 12.338 4.456 -7.128 1.00 33.05 C ATOM 243 CG TYR A 19 12.593 3.952 -8.530 1.00 52.42 C ATOM 244 CD1 TYR A 19 12.129 4.654 -9.636 1.00 51.22 C ATOM 245 CD2 TYR A 19 13.297 2.775 -8.750 1.00 35.23 C ATOM 246 CE1 TYR A 19 12.359 4.198 -10.920 1.00 31.33 C ATOM 247 CE2 TYR A 19 13.533 2.312 -10.030 1.00 35.35 C ATOM 248 CZ TYR A 19 13.062 3.026 -11.111 1.00 54.32 C ATOM 249 OH TYR A 19 13.293 2.568 -12.388 1.00 23.54 O ATOM 0 H TYR A 19 14.320 4.129 -5.475 1.00 73.52 H new ATOM 0 HA TYR A 19 13.636 6.119 -7.539 1.00 62.51 H new ATOM 0 HB2 TYR A 19 12.386 3.616 -6.435 1.00 33.05 H new ATOM 0 HB3 TYR A 19 11.326 4.857 -7.074 1.00 33.05 H new ATOM 0 HD1 TYR A 19 11.579 5.572 -9.489 1.00 51.22 H new ATOM 0 HD2 TYR A 19 13.666 2.212 -7.906 1.00 35.23 H new ATOM 0 HE1 TYR A 19 11.991 4.755 -11.769 1.00 31.33 H new ATOM 0 HE2 TYR A 19 14.084 1.396 -10.183 1.00 35.35 H new ATOM 0 HH TYR A 19 13.802 1.732 -12.348 1.00 23.54 H new ATOM 259 N GLY A 20 13.282 6.638 -4.516 1.00 53.40 N ATOM 260 CA GLY A 20 12.730 7.507 -3.493 1.00 4.14 C ATOM 261 C GLY A 20 11.683 6.813 -2.645 1.00 73.44 C ATOM 262 O GLY A 20 10.999 7.451 -1.845 1.00 21.24 O ATOM 0 H GLY A 20 14.164 6.190 -4.268 1.00 53.40 H new ATOM 0 HA2 GLY A 20 13.535 7.864 -2.851 1.00 4.14 H new ATOM 0 HA3 GLY A 20 12.287 8.384 -3.966 1.00 4.14 H new ATOM 266 N TYR A 21 11.555 5.502 -2.822 1.00 54.45 N ATOM 267 CA TYR A 21 10.580 4.721 -2.071 1.00 15.43 C ATOM 268 C TYR A 21 11.266 3.874 -1.004 1.00 21.11 C ATOM 269 O TYR A 21 12.306 3.263 -1.253 1.00 51.13 O ATOM 270 CB TYR A 21 9.778 3.823 -3.014 1.00 62.31 C ATOM 271 CG TYR A 21 9.039 4.583 -4.092 1.00 32.20 C ATOM 272 CD1 TYR A 21 8.323 5.735 -3.790 1.00 45.23 C ATOM 273 CD2 TYR A 21 9.055 4.148 -5.412 1.00 14.35 C ATOM 274 CE1 TYR A 21 7.646 6.433 -4.771 1.00 72.45 C ATOM 275 CE2 TYR A 21 8.381 4.840 -6.399 1.00 42.24 C ATOM 276 CZ TYR A 21 7.678 5.981 -6.075 1.00 0.55 C ATOM 277 OH TYR A 21 7.005 6.673 -7.056 1.00 33.35 O ATOM 0 H TYR A 21 12.115 4.958 -3.479 1.00 54.45 H new ATOM 0 HA TYR A 21 9.900 5.415 -1.577 1.00 15.43 H new ATOM 0 HB2 TYR A 21 10.454 3.108 -3.484 1.00 62.31 H new ATOM 0 HB3 TYR A 21 9.060 3.247 -2.430 1.00 62.31 H new ATOM 0 HD1 TYR A 21 8.295 6.091 -2.771 1.00 45.23 H new ATOM 0 HD2 TYR A 21 9.604 3.254 -5.670 1.00 14.35 H new ATOM 0 HE1 TYR A 21 7.095 7.327 -4.519 1.00 72.45 H new ATOM 0 HE2 TYR A 21 8.404 4.489 -7.420 1.00 42.24 H new ATOM 0 HH TYR A 21 7.130 6.223 -7.918 1.00 33.35 H new ATOM 287 N CYS A 22 10.676 3.841 0.186 1.00 4.44 N ATOM 288 CA CYS A 22 11.229 3.070 1.293 1.00 33.31 C ATOM 289 C CYS A 22 10.947 1.581 1.112 1.00 22.10 C ATOM 290 O CYS A 22 10.018 1.196 0.404 1.00 62.45 O ATOM 291 CB CYS A 22 10.643 3.553 2.621 1.00 22.25 C ATOM 292 SG CYS A 22 10.854 5.337 2.922 1.00 55.34 S ATOM 0 H CYS A 22 9.814 4.340 0.409 1.00 4.44 H new ATOM 0 HA CYS A 22 12.309 3.219 1.304 1.00 33.31 H new ATOM 0 HB2 CYS A 22 9.580 3.315 2.645 1.00 22.25 H new ATOM 0 HB3 CYS A 22 11.112 3.000 3.435 1.00 22.25 H new ATOM 297 N GLY A 23 11.757 0.748 1.759 1.00 62.03 N ATOM 298 CA GLY A 23 11.579 -0.689 1.657 1.00 42.34 C ATOM 299 C GLY A 23 12.716 -1.461 2.296 1.00 1.34 C ATOM 300 O GLY A 23 13.422 -0.938 3.159 1.00 61.31 O ATOM 0 H GLY A 23 12.533 1.043 2.352 1.00 62.03 H new ATOM 0 HA2 GLY A 23 10.640 -0.970 2.134 1.00 42.34 H new ATOM 0 HA3 GLY A 23 11.500 -0.968 0.606 1.00 42.34 H new ATOM 304 N SER A 24 12.893 -2.709 1.874 1.00 1.45 N ATOM 305 CA SER A 24 13.949 -3.556 2.416 1.00 31.21 C ATOM 306 C SER A 24 14.731 -4.233 1.295 1.00 42.03 C ATOM 307 O SER A 24 14.548 -3.921 0.119 1.00 43.32 O ATOM 308 CB SER A 24 13.355 -4.613 3.349 1.00 21.31 C ATOM 309 OG SER A 24 14.370 -5.266 4.092 1.00 42.10 O ATOM 0 H SER A 24 12.319 -3.156 1.159 1.00 1.45 H new ATOM 0 HA SER A 24 14.633 -2.924 2.983 1.00 31.21 H new ATOM 0 HB2 SER A 24 12.646 -4.144 4.031 1.00 21.31 H new ATOM 0 HB3 SER A 24 12.798 -5.346 2.765 1.00 21.31 H new ATOM 0 HG SER A 24 14.438 -6.200 3.802 1.00 42.10 H new ATOM 315 N GLY A 25 15.605 -5.163 1.669 1.00 51.04 N ATOM 316 CA GLY A 25 16.403 -5.870 0.684 1.00 52.11 C ATOM 317 C GLY A 25 17.726 -5.183 0.408 1.00 34.02 C ATOM 318 O GLY A 25 17.946 -4.083 0.913 1.00 22.41 O ATOM 0 H GLY A 25 15.775 -5.439 2.636 1.00 51.04 H new ATOM 0 HA2 GLY A 25 16.590 -6.885 1.034 1.00 52.11 H new ATOM 0 HA3 GLY A 25 15.839 -5.952 -0.245 1.00 52.11 H new ATOM 322 N PRO A 26 18.596 -5.850 -0.397 1.00 10.43 N ATOM 323 CA PRO A 26 19.894 -5.285 -0.726 1.00 14.23 C ATOM 324 C PRO A 26 19.757 -4.156 -1.750 1.00 33.40 C ATOM 325 O PRO A 26 20.614 -3.283 -1.877 1.00 1.24 O ATOM 326 CB PRO A 26 20.714 -6.457 -1.239 1.00 40.23 C ATOM 327 CG PRO A 26 19.711 -7.535 -1.616 1.00 14.40 C ATOM 328 CD PRO A 26 18.369 -7.154 -1.012 1.00 54.45 C ATOM 0 HA PRO A 26 20.381 -4.821 0.132 1.00 14.23 H new ATOM 0 HB2 PRO A 26 21.316 -6.165 -2.100 1.00 40.23 H new ATOM 0 HB3 PRO A 26 21.404 -6.815 -0.475 1.00 40.23 H new ATOM 0 HG2 PRO A 26 19.632 -7.620 -2.700 1.00 14.40 H new ATOM 0 HG3 PRO A 26 20.036 -8.506 -1.243 1.00 14.40 H new ATOM 0 HD2 PRO A 26 17.592 -7.102 -1.775 1.00 54.45 H new ATOM 0 HD3 PRO A 26 18.044 -7.888 -0.275 1.00 54.45 H new ATOM 336 N ALA A 27 18.649 -4.195 -2.484 1.00 24.42 N ATOM 337 CA ALA A 27 18.372 -3.189 -3.502 1.00 33.55 C ATOM 338 C ALA A 27 17.833 -1.908 -2.874 1.00 61.13 C ATOM 339 O ALA A 27 17.615 -0.912 -3.564 1.00 74.02 O ATOM 340 CB ALA A 27 17.386 -3.733 -4.526 1.00 2.25 C ATOM 0 H ALA A 27 17.929 -4.912 -2.392 1.00 24.42 H new ATOM 0 HA ALA A 27 19.308 -2.950 -4.007 1.00 33.55 H new ATOM 0 HB1 ALA A 27 17.188 -2.972 -5.280 1.00 2.25 H new ATOM 0 HB2 ALA A 27 17.809 -4.617 -5.004 1.00 2.25 H new ATOM 0 HB3 ALA A 27 16.454 -4.001 -4.027 1.00 2.25 H new ATOM 346 N TYR A 28 17.621 -1.941 -1.564 1.00 14.35 N ATOM 347 CA TYR A 28 17.104 -0.782 -0.844 1.00 23.51 C ATOM 348 C TYR A 28 18.114 -0.288 0.188 1.00 54.44 C ATOM 349 O TYR A 28 18.297 0.917 0.366 1.00 21.12 O ATOM 350 CB TYR A 28 15.784 -1.131 -0.155 1.00 54.32 C ATOM 351 CG TYR A 28 14.610 -1.215 -1.104 1.00 74.13 C ATOM 352 CD1 TYR A 28 14.601 -2.129 -2.151 1.00 43.41 C ATOM 353 CD2 TYR A 28 13.508 -0.382 -0.953 1.00 40.34 C ATOM 354 CE1 TYR A 28 13.531 -2.208 -3.021 1.00 21.40 C ATOM 355 CE2 TYR A 28 12.433 -0.456 -1.818 1.00 13.43 C ATOM 356 CZ TYR A 28 12.449 -1.370 -2.850 1.00 62.10 C ATOM 357 OH TYR A 28 11.381 -1.448 -3.714 1.00 14.54 O ATOM 0 H TYR A 28 17.799 -2.757 -0.978 1.00 14.35 H new ATOM 0 HA TYR A 28 16.929 0.015 -1.566 1.00 23.51 H new ATOM 0 HB2 TYR A 28 15.894 -2.086 0.360 1.00 54.32 H new ATOM 0 HB3 TYR A 28 15.572 -0.381 0.607 1.00 54.32 H new ATOM 0 HD1 TYR A 28 15.445 -2.789 -2.287 1.00 43.41 H new ATOM 0 HD2 TYR A 28 13.491 0.335 -0.146 1.00 40.34 H new ATOM 0 HE1 TYR A 28 13.542 -2.922 -3.831 1.00 21.40 H new ATOM 0 HE2 TYR A 28 11.584 0.199 -1.686 1.00 13.43 H new ATOM 0 HH TYR A 28 10.702 -0.791 -3.455 1.00 14.54 H new ATOM 367 N CYS A 29 18.767 -1.226 0.864 1.00 33.42 N ATOM 368 CA CYS A 29 19.758 -0.889 1.878 1.00 3.22 C ATOM 369 C CYS A 29 21.165 -0.890 1.286 1.00 75.33 C ATOM 370 O CYS A 29 22.067 -0.232 1.801 1.00 63.04 O ATOM 371 CB CYS A 29 19.683 -1.877 3.044 1.00 41.11 C ATOM 372 SG CYS A 29 18.184 -1.710 4.065 1.00 54.42 S ATOM 0 H CYS A 29 18.628 -2.227 0.728 1.00 33.42 H new ATOM 0 HA CYS A 29 19.538 0.113 2.245 1.00 3.22 H new ATOM 0 HB2 CYS A 29 19.730 -2.892 2.650 1.00 41.11 H new ATOM 0 HB3 CYS A 29 20.559 -1.741 3.678 1.00 41.11 H new ATOM 377 N GLY A 30 21.342 -1.635 0.199 1.00 61.42 N ATOM 378 CA GLY A 30 22.640 -1.709 -0.446 1.00 40.13 C ATOM 379 C GLY A 30 23.572 -2.691 0.236 1.00 52.20 C ATOM 380 O GLY A 30 24.712 -2.355 0.556 1.00 12.22 O ATOM 0 H GLY A 30 20.610 -2.188 -0.246 1.00 61.42 H new ATOM 0 HA2 GLY A 30 22.508 -2.002 -1.488 1.00 40.13 H new ATOM 0 HA3 GLY A 30 23.098 -0.720 -0.448 1.00 40.13 H new TER 384 GLY A 30