USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) 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 160:sc= -3.89! USER MOD Single : A 17 SER OG : rot 180:sc= 0.352 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0.151 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.411 1.571 -0.657 1.00 61.25 N ATOM 2 CA ALA A 1 1.811 0.334 0.002 1.00 73.21 C ATOM 3 C ALA A 1 3.222 0.445 0.568 1.00 22.31 C ATOM 4 O ALA A 1 3.432 0.297 1.772 1.00 54.32 O ATOM 5 CB ALA A 1 1.719 -0.835 -0.968 1.00 44.32 C ATOM 0 H1 ALA A 1 0.447 1.468 -1.033 1.00 61.25 H new ATOM 0 H2 ALA A 1 1.433 2.353 0.029 1.00 61.25 H new ATOM 0 H3 ALA A 1 2.067 1.776 -1.438 1.00 61.25 H new ATOM 0 HA ALA A 1 1.128 0.157 0.833 1.00 73.21 H new ATOM 0 HB1 ALA A 1 2.021 -1.752 -0.462 1.00 44.32 H new ATOM 0 HB2 ALA A 1 0.692 -0.936 -1.320 1.00 44.32 H new ATOM 0 HB3 ALA A 1 2.378 -0.656 -1.818 1.00 44.32 H new ATOM 11 N ALA A 2 4.187 0.705 -0.308 1.00 24.43 N ATOM 12 CA ALA A 2 5.579 0.836 0.106 1.00 51.43 C ATOM 13 C ALA A 2 5.786 2.093 0.944 1.00 50.41 C ATOM 14 O ALA A 2 6.025 2.016 2.148 1.00 23.21 O ATOM 15 CB ALA A 2 6.492 0.855 -1.112 1.00 14.15 C ATOM 0 H ALA A 2 4.031 0.829 -1.308 1.00 24.43 H new ATOM 0 HA ALA A 2 5.832 -0.026 0.723 1.00 51.43 H new ATOM 0 HB1 ALA A 2 7.528 0.953 -0.788 1.00 14.15 H new ATOM 0 HB2 ALA A 2 6.373 -0.073 -1.671 1.00 14.15 H new ATOM 0 HB3 ALA A 2 6.230 1.699 -1.750 1.00 14.15 H new ATOM 21 N GLY A 3 5.693 3.252 0.298 1.00 31.00 N ATOM 22 CA GLY A 3 5.874 4.509 1.000 1.00 14.21 C ATOM 23 C GLY A 3 7.115 5.252 0.548 1.00 51.40 C ATOM 24 O GLY A 3 8.171 4.650 0.358 1.00 2.20 O ATOM 0 H GLY A 3 5.496 3.342 -0.699 1.00 31.00 H new ATOM 0 HA2 GLY A 3 4.999 5.139 0.841 1.00 14.21 H new ATOM 0 HA3 GLY A 3 5.939 4.317 2.071 1.00 14.21 H new ATOM 28 N GLN A 4 6.987 6.564 0.374 1.00 60.11 N ATOM 29 CA GLN A 4 8.108 7.389 -0.061 1.00 54.13 C ATOM 30 C GLN A 4 8.891 7.919 1.135 1.00 32.45 C ATOM 31 O GLN A 4 8.315 8.238 2.176 1.00 74.11 O ATOM 32 CB GLN A 4 7.608 8.556 -0.915 1.00 72.43 C ATOM 33 CG GLN A 4 8.725 9.405 -1.499 1.00 64.31 C ATOM 34 CD GLN A 4 8.222 10.710 -2.083 1.00 4.21 C ATOM 35 OE1 GLN A 4 7.613 10.731 -3.153 1.00 11.34 O ATOM 36 NE2 GLN A 4 8.475 11.809 -1.381 1.00 42.05 N ATOM 0 H GLN A 4 6.119 7.078 0.527 1.00 60.11 H new ATOM 0 HA GLN A 4 8.773 6.767 -0.660 1.00 54.13 H new ATOM 0 HB2 GLN A 4 6.997 8.164 -1.729 1.00 72.43 H new ATOM 0 HB3 GLN A 4 6.961 9.189 -0.307 1.00 72.43 H new ATOM 0 HG2 GLN A 4 9.459 9.618 -0.721 1.00 64.31 H new ATOM 0 HG3 GLN A 4 9.239 8.838 -2.275 1.00 64.31 H new ATOM 0 HE21 GLN A 4 8.983 11.745 -0.499 1.00 42.05 H new ATOM 0 HE22 GLN A 4 8.161 12.717 -1.724 1.00 42.05 H new ATOM 45 N CYS A 5 10.208 8.009 0.981 1.00 35.04 N ATOM 46 CA CYS A 5 11.071 8.499 2.049 1.00 20.20 C ATOM 47 C CYS A 5 10.824 9.982 2.311 1.00 64.22 C ATOM 48 O CYS A 5 10.023 10.619 1.627 1.00 34.21 O ATOM 49 CB CYS A 5 12.541 8.271 1.690 1.00 34.40 C ATOM 50 SG CYS A 5 12.907 6.591 1.088 1.00 73.32 S ATOM 0 H CYS A 5 10.701 7.749 0.127 1.00 35.04 H new ATOM 0 HA CYS A 5 10.835 7.944 2.957 1.00 20.20 H new ATOM 0 HB2 CYS A 5 12.833 8.991 0.926 1.00 34.40 H new ATOM 0 HB3 CYS A 5 13.154 8.472 2.569 1.00 34.40 H new ATOM 55 N TYR A 6 11.519 10.525 3.304 1.00 30.24 N ATOM 56 CA TYR A 6 11.374 11.932 3.658 1.00 24.24 C ATOM 57 C TYR A 6 12.738 12.599 3.807 1.00 43.34 C ATOM 58 O TYR A 6 13.359 12.539 4.868 1.00 0.40 O ATOM 59 CB TYR A 6 10.581 12.073 4.958 1.00 10.34 C ATOM 60 CG TYR A 6 10.096 13.481 5.222 1.00 42.13 C ATOM 61 CD1 TYR A 6 9.071 14.036 4.466 1.00 42.54 C ATOM 62 CD2 TYR A 6 10.663 14.256 6.226 1.00 45.14 C ATOM 63 CE1 TYR A 6 8.625 15.323 4.702 1.00 23.50 C ATOM 64 CE2 TYR A 6 10.223 15.542 6.470 1.00 10.40 C ATOM 65 CZ TYR A 6 9.204 16.071 5.706 1.00 50.25 C ATOM 66 OH TYR A 6 8.763 17.353 5.945 1.00 64.31 O ATOM 0 H TYR A 6 12.188 10.012 3.878 1.00 30.24 H new ATOM 0 HA TYR A 6 10.832 12.429 2.854 1.00 24.24 H new ATOM 0 HB2 TYR A 6 9.722 11.402 4.925 1.00 10.34 H new ATOM 0 HB3 TYR A 6 11.205 11.750 5.791 1.00 10.34 H new ATOM 0 HD1 TYR A 6 8.615 13.452 3.680 1.00 42.54 H new ATOM 0 HD2 TYR A 6 11.462 13.846 6.826 1.00 45.14 H new ATOM 0 HE1 TYR A 6 7.828 15.740 4.104 1.00 23.50 H new ATOM 0 HE2 TYR A 6 10.675 16.130 7.255 1.00 10.40 H new ATOM 0 HH TYR A 6 9.274 17.742 6.685 1.00 64.31 H new ATOM 76 N ARG A 7 13.198 13.236 2.734 1.00 31.42 N ATOM 77 CA ARG A 7 14.488 13.914 2.743 1.00 1.41 C ATOM 78 C ARG A 7 15.569 13.020 3.343 1.00 31.13 C ATOM 79 O ARG A 7 16.475 13.496 4.026 1.00 13.11 O ATOM 80 CB ARG A 7 14.395 15.221 3.534 1.00 65.15 C ATOM 81 CG ARG A 7 15.473 16.230 3.171 1.00 71.21 C ATOM 82 CD ARG A 7 15.167 17.603 3.748 1.00 52.25 C ATOM 83 NE ARG A 7 16.257 18.548 3.520 1.00 23.33 N ATOM 84 CZ ARG A 7 16.300 19.763 4.055 1.00 25.10 C ATOM 85 NH1 ARG A 7 15.320 20.179 4.844 1.00 34.32 N ATOM 86 NH2 ARG A 7 17.327 20.565 3.801 1.00 33.21 N ATOM 0 H ARG A 7 12.696 13.296 1.848 1.00 31.42 H new ATOM 0 HA ARG A 7 14.759 14.139 1.711 1.00 1.41 H new ATOM 0 HB2 ARG A 7 13.417 15.670 3.364 1.00 65.15 H new ATOM 0 HB3 ARG A 7 14.462 14.997 4.599 1.00 65.15 H new ATOM 0 HG2 ARG A 7 16.437 15.884 3.544 1.00 71.21 H new ATOM 0 HG3 ARG A 7 15.557 16.300 2.087 1.00 71.21 H new ATOM 0 HD2 ARG A 7 14.252 17.989 3.298 1.00 52.25 H new ATOM 0 HD3 ARG A 7 14.983 17.513 4.819 1.00 52.25 H new ATOM 0 HE ARG A 7 17.027 18.259 2.917 1.00 23.33 H new ATOM 0 HH11 ARG A 7 14.530 19.566 5.042 1.00 34.32 H new ATOM 0 HH12 ARG A 7 15.356 21.113 5.253 1.00 34.32 H new ATOM 0 HH21 ARG A 7 18.084 20.248 3.195 1.00 33.21 H new ATOM 0 HH22 ARG A 7 17.359 21.498 4.212 1.00 33.21 H new ATOM 100 N GLY A 8 15.466 11.720 3.084 1.00 72.15 N ATOM 101 CA GLY A 8 16.440 10.780 3.606 1.00 70.42 C ATOM 102 C GLY A 8 15.983 10.128 4.896 1.00 42.10 C ATOM 103 O GLY A 8 16.793 9.574 5.640 1.00 13.30 O ATOM 0 H GLY A 8 14.725 11.301 2.522 1.00 72.15 H new ATOM 0 HA2 GLY A 8 16.631 10.008 2.860 1.00 70.42 H new ATOM 0 HA3 GLY A 8 17.384 11.298 3.779 1.00 70.42 H new ATOM 107 N ARG A 9 14.683 10.195 5.163 1.00 50.31 N ATOM 108 CA ARG A 9 14.120 9.610 6.374 1.00 64.22 C ATOM 109 C ARG A 9 12.984 8.650 6.036 1.00 73.41 C ATOM 110 O ARG A 9 11.914 9.068 5.593 1.00 14.42 O ATOM 111 CB ARG A 9 13.613 10.709 7.309 1.00 31.20 C ATOM 112 CG ARG A 9 14.705 11.649 7.793 1.00 53.12 C ATOM 113 CD ARG A 9 14.124 12.948 8.328 1.00 11.53 C ATOM 114 NE ARG A 9 13.221 12.722 9.453 1.00 35.31 N ATOM 115 CZ ARG A 9 12.540 13.690 10.056 1.00 54.23 C ATOM 116 NH1 ARG A 9 12.659 14.945 9.643 1.00 72.50 N ATOM 117 NH2 ARG A 9 11.737 13.405 11.073 1.00 70.40 N ATOM 0 H ARG A 9 14.000 10.649 4.557 1.00 50.31 H new ATOM 0 HA ARG A 9 14.908 9.050 6.877 1.00 64.22 H new ATOM 0 HB2 ARG A 9 12.848 11.289 6.793 1.00 31.20 H new ATOM 0 HB3 ARG A 9 13.134 10.247 8.172 1.00 31.20 H new ATOM 0 HG2 ARG A 9 15.287 11.160 8.574 1.00 53.12 H new ATOM 0 HG3 ARG A 9 15.390 11.866 6.973 1.00 53.12 H new ATOM 0 HD2 ARG A 9 14.935 13.606 8.641 1.00 11.53 H new ATOM 0 HD3 ARG A 9 13.587 13.461 7.530 1.00 11.53 H new ATOM 0 HE ARG A 9 13.107 11.768 9.795 1.00 35.31 H new ATOM 0 HH11 ARG A 9 13.274 15.168 8.861 1.00 72.50 H new ATOM 0 HH12 ARG A 9 12.135 15.687 10.108 1.00 72.50 H new ATOM 0 HH21 ARG A 9 11.642 12.441 11.393 1.00 70.40 H new ATOM 0 HH22 ARG A 9 11.215 14.150 11.535 1.00 70.40 H new ATOM 131 N CYS A 10 13.223 7.360 6.247 1.00 62.30 N ATOM 132 CA CYS A 10 12.221 6.339 5.964 1.00 3.14 C ATOM 133 C CYS A 10 11.582 5.833 7.254 1.00 20.51 C ATOM 134 O CYS A 10 11.918 6.289 8.347 1.00 65.22 O ATOM 135 CB CYS A 10 12.853 5.172 5.203 1.00 54.04 C ATOM 136 SG CYS A 10 12.938 5.420 3.400 1.00 51.21 S ATOM 0 H CYS A 10 14.103 6.997 6.613 1.00 62.30 H new ATOM 0 HA CYS A 10 11.444 6.789 5.346 1.00 3.14 H new ATOM 0 HB2 CYS A 10 13.861 5.007 5.584 1.00 54.04 H new ATOM 0 HB3 CYS A 10 12.282 4.266 5.408 1.00 54.04 H new ATOM 141 N SER A 11 10.658 4.886 7.118 1.00 4.34 N ATOM 142 CA SER A 11 9.969 4.320 8.272 1.00 62.22 C ATOM 143 C SER A 11 10.923 3.481 9.116 1.00 20.54 C ATOM 144 O SER A 11 11.662 2.647 8.595 1.00 45.13 O ATOM 145 CB SER A 11 8.786 3.464 7.816 1.00 60.23 C ATOM 146 OG SER A 11 9.107 2.732 6.646 1.00 62.24 O ATOM 0 H SER A 11 10.370 4.495 6.221 1.00 4.34 H new ATOM 0 HA SER A 11 9.599 5.143 8.883 1.00 62.22 H new ATOM 0 HB2 SER A 11 8.502 2.776 8.613 1.00 60.23 H new ATOM 0 HB3 SER A 11 7.924 4.103 7.624 1.00 60.23 H new ATOM 0 HG SER A 11 8.491 1.975 6.554 1.00 62.24 H new ATOM 152 N GLY A 12 10.900 3.708 10.426 1.00 31.23 N ATOM 153 CA GLY A 12 11.766 2.966 11.323 1.00 24.23 C ATOM 154 C GLY A 12 13.216 2.991 10.882 1.00 62.04 C ATOM 155 O GLY A 12 13.874 4.029 10.945 1.00 30.32 O ATOM 0 H GLY A 12 10.297 4.393 10.882 1.00 31.23 H new ATOM 0 HA2 GLY A 12 11.688 3.384 12.327 1.00 24.23 H new ATOM 0 HA3 GLY A 12 11.425 1.932 11.380 1.00 24.23 H new ATOM 159 N GLY A 13 13.717 1.844 10.433 1.00 31.44 N ATOM 160 CA GLY A 13 15.095 1.760 9.988 1.00 65.52 C ATOM 161 C GLY A 13 15.221 1.159 8.602 1.00 62.32 C ATOM 162 O GLY A 13 16.191 0.460 8.305 1.00 5.15 O ATOM 0 H GLY A 13 13.192 0.971 10.370 1.00 31.44 H new ATOM 0 HA2 GLY A 13 15.536 2.757 9.990 1.00 65.52 H new ATOM 0 HA3 GLY A 13 15.666 1.158 10.695 1.00 65.52 H new ATOM 166 N LEU A 14 14.238 1.428 7.750 1.00 11.55 N ATOM 167 CA LEU A 14 14.241 0.908 6.388 1.00 44.03 C ATOM 168 C LEU A 14 15.243 1.662 5.519 1.00 1.43 C ATOM 169 O LEU A 14 15.872 2.621 5.968 1.00 1.13 O ATOM 170 CB LEU A 14 12.842 1.010 5.778 1.00 1.21 C ATOM 171 CG LEU A 14 11.837 -0.053 6.223 1.00 40.12 C ATOM 172 CD1 LEU A 14 10.436 0.308 5.755 1.00 12.50 C ATOM 173 CD2 LEU A 14 12.241 -1.422 5.696 1.00 73.14 C ATOM 0 H LEU A 14 13.428 2.004 7.979 1.00 11.55 H new ATOM 0 HA LEU A 14 14.538 -0.140 6.427 1.00 44.03 H new ATOM 0 HB2 LEU A 14 12.433 1.991 6.019 1.00 1.21 H new ATOM 0 HB3 LEU A 14 12.936 0.961 4.693 1.00 1.21 H new ATOM 0 HG LEU A 14 11.835 -0.091 7.312 1.00 40.12 H new ATOM 0 HD11 LEU A 14 9.734 -0.460 6.081 1.00 12.50 H new ATOM 0 HD12 LEU A 14 10.146 1.269 6.181 1.00 12.50 H new ATOM 0 HD13 LEU A 14 10.422 0.374 4.667 1.00 12.50 H new ATOM 0 HD21 LEU A 14 11.515 -2.166 6.022 1.00 73.14 H new ATOM 0 HD22 LEU A 14 12.272 -1.398 4.607 1.00 73.14 H new ATOM 0 HD23 LEU A 14 13.227 -1.684 6.081 1.00 73.14 H new ATOM 185 N CYS A 15 15.385 1.225 4.273 1.00 61.33 N ATOM 186 CA CYS A 15 16.308 1.859 3.340 1.00 65.34 C ATOM 187 C CYS A 15 15.551 2.546 2.207 1.00 60.20 C ATOM 188 O CYS A 15 14.466 2.112 1.818 1.00 11.43 O ATOM 189 CB CYS A 15 17.277 0.823 2.765 1.00 3.23 C ATOM 190 SG CYS A 15 18.534 0.244 3.950 1.00 64.13 S ATOM 0 H CYS A 15 14.872 0.433 3.885 1.00 61.33 H new ATOM 0 HA CYS A 15 16.874 2.614 3.885 1.00 65.34 H new ATOM 0 HB2 CYS A 15 16.706 -0.035 2.409 1.00 3.23 H new ATOM 0 HB3 CYS A 15 17.780 1.253 1.899 1.00 3.23 H new ATOM 195 N CYS A 16 16.131 3.620 1.681 1.00 33.41 N ATOM 196 CA CYS A 16 15.512 4.368 0.593 1.00 21.25 C ATOM 197 C CYS A 16 15.907 3.786 -0.761 1.00 21.23 C ATOM 198 O CYS A 16 17.090 3.614 -1.053 1.00 4.11 O ATOM 199 CB CYS A 16 15.917 5.841 0.665 1.00 2.42 C ATOM 200 SG CYS A 16 14.665 6.990 0.007 1.00 23.41 S ATOM 0 H CYS A 16 17.029 3.992 1.991 1.00 33.41 H new ATOM 0 HA CYS A 16 14.430 4.290 0.700 1.00 21.25 H new ATOM 0 HB2 CYS A 16 16.122 6.100 1.704 1.00 2.42 H new ATOM 0 HB3 CYS A 16 16.847 5.979 0.113 1.00 2.42 H new ATOM 205 N SER A 17 14.907 3.484 -1.583 1.00 45.44 N ATOM 206 CA SER A 17 15.150 2.918 -2.905 1.00 55.43 C ATOM 207 C SER A 17 15.492 4.014 -3.911 1.00 23.43 C ATOM 208 O SER A 17 15.353 5.203 -3.624 1.00 33.35 O ATOM 209 CB SER A 17 13.923 2.139 -3.382 1.00 34.31 C ATOM 210 OG SER A 17 12.939 3.010 -3.913 1.00 2.02 O ATOM 0 H SER A 17 13.922 3.622 -1.357 1.00 45.44 H new ATOM 0 HA SER A 17 15.999 2.238 -2.832 1.00 55.43 H new ATOM 0 HB2 SER A 17 14.220 1.416 -4.141 1.00 34.31 H new ATOM 0 HB3 SER A 17 13.502 1.574 -2.551 1.00 34.31 H new ATOM 0 HG SER A 17 12.166 2.487 -4.212 1.00 2.02 H new ATOM 216 N LYS A 18 15.942 3.604 -5.092 1.00 23.22 N ATOM 217 CA LYS A 18 16.305 4.548 -6.142 1.00 73.44 C ATOM 218 C LYS A 18 15.067 5.247 -6.696 1.00 64.01 C ATOM 219 O LYS A 18 15.175 6.207 -7.459 1.00 53.40 O ATOM 220 CB LYS A 18 17.044 3.826 -7.272 1.00 0.24 C ATOM 221 CG LYS A 18 18.369 3.221 -6.842 1.00 4.41 C ATOM 222 CD LYS A 18 19.488 4.249 -6.874 1.00 40.34 C ATOM 223 CE LYS A 18 20.201 4.254 -8.218 1.00 4.53 C ATOM 224 NZ LYS A 18 21.415 3.392 -8.204 1.00 44.23 N ATOM 0 H LYS A 18 16.064 2.624 -5.346 1.00 23.22 H new ATOM 0 HA LYS A 18 16.963 5.301 -5.708 1.00 73.44 H new ATOM 0 HB2 LYS A 18 16.405 3.036 -7.667 1.00 0.24 H new ATOM 0 HB3 LYS A 18 17.222 4.529 -8.086 1.00 0.24 H new ATOM 0 HG2 LYS A 18 18.275 2.815 -5.835 1.00 4.41 H new ATOM 0 HG3 LYS A 18 18.620 2.388 -7.499 1.00 4.41 H new ATOM 0 HD2 LYS A 18 19.080 5.240 -6.674 1.00 40.34 H new ATOM 0 HD3 LYS A 18 20.205 4.033 -6.081 1.00 40.34 H new ATOM 0 HE2 LYS A 18 19.518 3.907 -8.993 1.00 4.53 H new ATOM 0 HE3 LYS A 18 20.483 5.275 -8.476 1.00 4.53 H new ATOM 0 HZ1 LYS A 18 21.873 3.422 -9.137 1.00 44.23 H new ATOM 0 HZ2 LYS A 18 22.078 3.738 -7.482 1.00 44.23 H new ATOM 0 HZ3 LYS A 18 21.143 2.413 -7.983 1.00 44.23 H new ATOM 238 N TYR A 19 13.894 4.760 -6.306 1.00 45.54 N ATOM 239 CA TYR A 19 12.637 5.339 -6.765 1.00 31.43 C ATOM 240 C TYR A 19 12.036 6.250 -5.699 1.00 33.20 C ATOM 241 O TYR A 19 10.925 6.756 -5.853 1.00 60.11 O ATOM 242 CB TYR A 19 11.644 4.232 -7.125 1.00 11.22 C ATOM 243 CG TYR A 19 11.767 3.750 -8.552 1.00 75.35 C ATOM 244 CD1 TYR A 19 11.468 4.590 -9.618 1.00 72.23 C ATOM 245 CD2 TYR A 19 12.180 2.454 -8.836 1.00 31.12 C ATOM 246 CE1 TYR A 19 11.578 4.153 -10.924 1.00 55.24 C ATOM 247 CE2 TYR A 19 12.294 2.009 -10.139 1.00 0.43 C ATOM 248 CZ TYR A 19 11.992 2.862 -11.179 1.00 55.54 C ATOM 249 OH TYR A 19 12.103 2.423 -12.479 1.00 35.13 O ATOM 0 H TYR A 19 13.788 3.967 -5.674 1.00 45.54 H new ATOM 0 HA TYR A 19 12.843 5.936 -7.653 1.00 31.43 H new ATOM 0 HB2 TYR A 19 11.793 3.388 -6.451 1.00 11.22 H new ATOM 0 HB3 TYR A 19 10.630 4.597 -6.960 1.00 11.22 H new ATOM 0 HD1 TYR A 19 11.144 5.602 -9.422 1.00 72.23 H new ATOM 0 HD2 TYR A 19 12.416 1.783 -8.024 1.00 31.12 H new ATOM 0 HE1 TYR A 19 11.341 4.819 -11.741 1.00 55.24 H new ATOM 0 HE2 TYR A 19 12.618 0.999 -10.342 1.00 0.43 H new ATOM 0 HH TYR A 19 12.407 1.491 -12.485 1.00 35.13 H new ATOM 259 N GLY A 20 12.780 6.455 -4.616 1.00 71.42 N ATOM 260 CA GLY A 20 12.306 7.305 -3.540 1.00 34.20 C ATOM 261 C GLY A 20 11.366 6.578 -2.598 1.00 43.00 C ATOM 262 O GLY A 20 10.750 7.193 -1.728 1.00 12.42 O ATOM 0 H GLY A 20 13.703 6.047 -4.465 1.00 71.42 H new ATOM 0 HA2 GLY A 20 13.159 7.683 -2.977 1.00 34.20 H new ATOM 0 HA3 GLY A 20 11.795 8.170 -3.963 1.00 34.20 H new ATOM 266 N TYR A 21 11.255 5.266 -2.772 1.00 23.10 N ATOM 267 CA TYR A 21 10.381 4.455 -1.933 1.00 31.00 C ATOM 268 C TYR A 21 11.191 3.644 -0.926 1.00 13.54 C ATOM 269 O TYR A 21 12.228 3.073 -1.261 1.00 64.23 O ATOM 270 CB TYR A 21 9.536 3.517 -2.797 1.00 51.41 C ATOM 271 CG TYR A 21 8.767 4.228 -3.888 1.00 63.02 C ATOM 272 CD1 TYR A 21 7.951 5.313 -3.596 1.00 55.33 C ATOM 273 CD2 TYR A 21 8.859 3.814 -5.212 1.00 12.34 C ATOM 274 CE1 TYR A 21 7.246 5.965 -4.590 1.00 30.21 C ATOM 275 CE2 TYR A 21 8.159 4.461 -6.212 1.00 70.21 C ATOM 276 CZ TYR A 21 7.354 5.535 -5.896 1.00 54.02 C ATOM 277 OH TYR A 21 6.655 6.182 -6.889 1.00 55.31 O ATOM 0 H TYR A 21 11.759 4.741 -3.487 1.00 23.10 H new ATOM 0 HA TYR A 21 9.721 5.127 -1.385 1.00 31.00 H new ATOM 0 HB2 TYR A 21 10.187 2.769 -3.251 1.00 51.41 H new ATOM 0 HB3 TYR A 21 8.833 2.982 -2.158 1.00 51.41 H new ATOM 0 HD1 TYR A 21 7.866 5.653 -2.575 1.00 55.33 H new ATOM 0 HD2 TYR A 21 9.488 2.973 -5.463 1.00 12.34 H new ATOM 0 HE1 TYR A 21 6.614 6.806 -4.346 1.00 30.21 H new ATOM 0 HE2 TYR A 21 8.242 4.127 -7.236 1.00 70.21 H new ATOM 0 HH TYR A 21 6.842 5.756 -7.751 1.00 55.31 H new ATOM 287 N CYS A 22 10.708 3.599 0.312 1.00 43.13 N ATOM 288 CA CYS A 22 11.385 2.859 1.370 1.00 11.42 C ATOM 289 C CYS A 22 11.143 1.360 1.226 1.00 62.43 C ATOM 290 O CYS A 22 10.150 0.934 0.638 1.00 70.13 O ATOM 291 CB CYS A 22 10.903 3.335 2.742 1.00 34.00 C ATOM 292 SG CYS A 22 10.891 5.146 2.939 1.00 23.15 S ATOM 0 H CYS A 22 9.851 4.066 0.606 1.00 43.13 H new ATOM 0 HA CYS A 22 12.455 3.046 1.283 1.00 11.42 H new ATOM 0 HB2 CYS A 22 9.896 2.955 2.913 1.00 34.00 H new ATOM 0 HB3 CYS A 22 11.542 2.901 3.511 1.00 34.00 H new ATOM 297 N GLY A 23 12.060 0.563 1.767 1.00 31.04 N ATOM 298 CA GLY A 23 11.928 -0.880 1.688 1.00 25.14 C ATOM 299 C GLY A 23 13.152 -1.603 2.214 1.00 24.34 C ATOM 300 O GLY A 23 13.925 -1.045 2.993 1.00 13.14 O ATOM 0 H GLY A 23 12.891 0.891 2.258 1.00 31.04 H new ATOM 0 HA2 GLY A 23 11.052 -1.193 2.256 1.00 25.14 H new ATOM 0 HA3 GLY A 23 11.756 -1.170 0.651 1.00 25.14 H new ATOM 304 N SER A 24 13.329 -2.850 1.789 1.00 23.22 N ATOM 305 CA SER A 24 14.465 -3.653 2.227 1.00 62.11 C ATOM 306 C SER A 24 15.152 -4.317 1.037 1.00 0.40 C ATOM 307 O SER A 24 14.839 -4.026 -0.116 1.00 54.35 O ATOM 308 CB SER A 24 14.009 -4.718 3.226 1.00 22.20 C ATOM 309 OG SER A 24 15.118 -5.322 3.869 1.00 61.41 O ATOM 0 H SER A 24 12.700 -3.326 1.142 1.00 23.22 H new ATOM 0 HA SER A 24 15.180 -2.990 2.714 1.00 62.11 H new ATOM 0 HB2 SER A 24 13.355 -4.266 3.971 1.00 22.20 H new ATOM 0 HB3 SER A 24 13.425 -5.480 2.709 1.00 22.20 H new ATOM 0 HG SER A 24 14.800 -5.998 4.504 1.00 61.41 H new ATOM 315 N GLY A 25 16.092 -5.211 1.327 1.00 20.15 N ATOM 316 CA GLY A 25 16.809 -5.903 0.272 1.00 4.53 C ATOM 317 C GLY A 25 18.079 -5.181 -0.135 1.00 54.11 C ATOM 318 O GLY A 25 18.317 -4.072 0.342 1.00 74.33 O ATOM 0 H GLY A 25 16.370 -5.469 2.274 1.00 20.15 H new ATOM 0 HA2 GLY A 25 17.058 -6.910 0.606 1.00 4.53 H new ATOM 0 HA3 GLY A 25 16.159 -6.007 -0.597 1.00 4.53 H new ATOM 322 N PRO A 26 18.884 -5.828 -1.019 1.00 70.05 N ATOM 323 CA PRO A 26 20.126 -5.229 -1.477 1.00 24.40 C ATOM 324 C PRO A 26 19.857 -4.112 -2.487 1.00 4.23 C ATOM 325 O PRO A 26 20.671 -3.212 -2.696 1.00 74.44 O ATOM 326 CB PRO A 26 20.925 -6.381 -2.065 1.00 21.43 C ATOM 327 CG PRO A 26 19.920 -7.489 -2.337 1.00 24.12 C ATOM 328 CD PRO A 26 18.634 -7.142 -1.605 1.00 41.22 C ATOM 0 HA PRO A 26 20.681 -4.746 -0.673 1.00 24.40 H new ATOM 0 HB2 PRO A 26 21.430 -6.078 -2.982 1.00 21.43 H new ATOM 0 HB3 PRO A 26 21.697 -6.715 -1.372 1.00 21.43 H new ATOM 0 HG2 PRO A 26 19.736 -7.583 -3.407 1.00 24.12 H new ATOM 0 HG3 PRO A 26 20.307 -8.448 -1.994 1.00 24.12 H new ATOM 0 HD2 PRO A 26 17.785 -7.116 -2.287 1.00 41.22 H new ATOM 0 HD3 PRO A 26 18.404 -7.881 -0.837 1.00 41.22 H new ATOM 336 N ALA A 27 18.687 -4.190 -3.112 1.00 44.23 N ATOM 337 CA ALA A 27 18.283 -3.199 -4.102 1.00 32.01 C ATOM 338 C ALA A 27 17.763 -1.933 -3.430 1.00 13.20 C ATOM 339 O ALA A 27 17.445 -0.949 -4.099 1.00 32.21 O ATOM 340 CB ALA A 27 17.225 -3.780 -5.028 1.00 52.12 C ATOM 0 H ALA A 27 18.002 -4.929 -2.951 1.00 44.23 H new ATOM 0 HA ALA A 27 19.160 -2.932 -4.692 1.00 32.01 H new ATOM 0 HB1 ALA A 27 16.932 -3.029 -5.762 1.00 52.12 H new ATOM 0 HB2 ALA A 27 17.630 -4.652 -5.542 1.00 52.12 H new ATOM 0 HB3 ALA A 27 16.353 -4.076 -4.444 1.00 52.12 H new ATOM 346 N TYR A 28 17.678 -1.964 -2.105 1.00 31.12 N ATOM 347 CA TYR A 28 17.193 -0.819 -1.343 1.00 21.54 C ATOM 348 C TYR A 28 18.280 -0.281 -0.417 1.00 62.15 C ATOM 349 O TYR A 28 18.434 0.930 -0.260 1.00 1.43 O ATOM 350 CB TYR A 28 15.960 -1.209 -0.526 1.00 31.30 C ATOM 351 CG TYR A 28 14.702 -1.341 -1.354 1.00 71.14 C ATOM 352 CD1 TYR A 28 14.625 -2.258 -2.395 1.00 75.31 C ATOM 353 CD2 TYR A 28 13.590 -0.549 -1.096 1.00 2.34 C ATOM 354 CE1 TYR A 28 13.477 -2.381 -3.155 1.00 25.41 C ATOM 355 CE2 TYR A 28 12.438 -0.666 -1.849 1.00 43.03 C ATOM 356 CZ TYR A 28 12.387 -1.583 -2.878 1.00 61.31 C ATOM 357 OH TYR A 28 11.242 -1.704 -3.632 1.00 1.12 O ATOM 0 H TYR A 28 17.939 -2.769 -1.536 1.00 31.12 H new ATOM 0 HA TYR A 28 16.920 -0.034 -2.049 1.00 21.54 H new ATOM 0 HB2 TYR A 28 16.154 -2.155 -0.021 1.00 31.30 H new ATOM 0 HB3 TYR A 28 15.797 -0.461 0.250 1.00 31.30 H new ATOM 0 HD1 TYR A 28 15.476 -2.885 -2.614 1.00 75.31 H new ATOM 0 HD2 TYR A 28 13.627 0.171 -0.292 1.00 2.34 H new ATOM 0 HE1 TYR A 28 13.434 -3.098 -3.961 1.00 25.41 H new ATOM 0 HE2 TYR A 28 11.582 -0.043 -1.633 1.00 43.03 H new ATOM 0 HH TYR A 28 10.568 -1.071 -3.307 1.00 1.12 H new ATOM 367 N CYS A 29 19.033 -1.191 0.192 1.00 0.31 N ATOM 368 CA CYS A 29 20.107 -0.810 1.102 1.00 72.31 C ATOM 369 C CYS A 29 21.446 -0.761 0.372 1.00 1.12 C ATOM 370 O CYS A 29 22.368 -0.063 0.792 1.00 41.35 O ATOM 371 CB CYS A 29 20.186 -1.795 2.270 1.00 1.44 C ATOM 372 SG CYS A 29 18.801 -1.666 3.447 1.00 40.34 S ATOM 0 H CYS A 29 18.919 -2.197 0.072 1.00 0.31 H new ATOM 0 HA CYS A 29 19.887 0.185 1.488 1.00 72.31 H new ATOM 0 HB2 CYS A 29 20.219 -2.810 1.874 1.00 1.44 H new ATOM 0 HB3 CYS A 29 21.121 -1.632 2.806 1.00 1.44 H new ATOM 377 N GLY A 30 21.545 -1.508 -0.723 1.00 51.35 N ATOM 378 CA GLY A 30 22.774 -1.535 -1.494 1.00 62.03 C ATOM 379 C GLY A 30 23.815 -2.459 -0.893 1.00 51.24 C ATOM 380 O GLY A 30 24.730 -2.907 -1.584 1.00 51.43 O ATOM 0 H GLY A 30 20.796 -2.095 -1.090 1.00 51.35 H new ATOM 0 HA2 GLY A 30 22.553 -1.855 -2.512 1.00 62.03 H new ATOM 0 HA3 GLY A 30 23.182 -0.526 -1.558 1.00 62.03 H new TER 384 GLY A 30