USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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+ -119:sc= 0.0888 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.207 K(o=-0.21,f=-1.3!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0174 USER MOD Single : A 17 SER OG : rot 180:sc= 0.348 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= 0.228 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.739 -1.721 3.142 1.00 64.31 N ATOM 2 CA ALA A 1 7.566 -0.612 2.213 1.00 45.33 C ATOM 3 C ALA A 1 6.343 0.223 2.576 1.00 41.10 C ATOM 4 O ALA A 1 5.507 -0.199 3.374 1.00 74.13 O ATOM 5 CB ALA A 1 7.449 -1.131 0.787 1.00 4.52 C ATOM 0 H1 ALA A 1 8.655 -1.628 3.626 1.00 64.31 H new ATOM 0 H2 ALA A 1 6.973 -1.708 3.845 1.00 64.31 H new ATOM 0 H3 ALA A 1 7.714 -2.619 2.619 1.00 64.31 H new ATOM 0 HA ALA A 1 8.445 0.029 2.284 1.00 45.33 H new ATOM 0 HB1 ALA A 1 7.320 -0.292 0.104 1.00 4.52 H new ATOM 0 HB2 ALA A 1 8.354 -1.678 0.523 1.00 4.52 H new ATOM 0 HB3 ALA A 1 6.589 -1.796 0.711 1.00 4.52 H new ATOM 11 N ALA A 2 6.246 1.410 1.986 1.00 70.10 N ATOM 12 CA ALA A 2 5.124 2.303 2.247 1.00 41.21 C ATOM 13 C ALA A 2 4.911 3.271 1.088 1.00 65.45 C ATOM 14 O ALA A 2 3.991 3.105 0.289 1.00 74.22 O ATOM 15 CB ALA A 2 5.350 3.070 3.542 1.00 72.42 C ATOM 0 H ALA A 2 6.931 1.775 1.324 1.00 70.10 H new ATOM 0 HA ALA A 2 4.225 1.695 2.349 1.00 41.21 H new ATOM 0 HB1 ALA A 2 4.504 3.733 3.724 1.00 72.42 H new ATOM 0 HB2 ALA A 2 5.445 2.367 4.369 1.00 72.42 H new ATOM 0 HB3 ALA A 2 6.263 3.660 3.461 1.00 72.42 H new ATOM 21 N GLY A 3 5.770 4.283 1.002 1.00 73.40 N ATOM 22 CA GLY A 3 5.658 5.262 -0.063 1.00 13.32 C ATOM 23 C GLY A 3 6.984 5.921 -0.387 1.00 21.23 C ATOM 24 O GLY A 3 8.009 5.248 -0.488 1.00 63.41 O ATOM 0 H GLY A 3 6.541 4.442 1.651 1.00 73.40 H new ATOM 0 HA2 GLY A 3 5.268 4.777 -0.958 1.00 13.32 H new ATOM 0 HA3 GLY A 3 4.937 6.027 0.225 1.00 13.32 H new ATOM 28 N GLN A 4 6.964 7.240 -0.551 1.00 32.51 N ATOM 29 CA GLN A 4 8.174 7.988 -0.868 1.00 3.01 C ATOM 30 C GLN A 4 8.879 8.447 0.404 1.00 1.42 C ATOM 31 O GLN A 4 8.235 8.744 1.411 1.00 40.42 O ATOM 32 CB GLN A 4 7.838 9.196 -1.743 1.00 54.43 C ATOM 33 CG GLN A 4 7.252 8.824 -3.096 1.00 23.32 C ATOM 34 CD GLN A 4 7.588 9.834 -4.175 1.00 61.44 C ATOM 35 OE1 GLN A 4 8.659 10.441 -4.162 1.00 1.11 O ATOM 36 NE2 GLN A 4 6.672 10.019 -5.119 1.00 22.41 N ATOM 0 H GLN A 4 6.123 7.812 -0.470 1.00 32.51 H new ATOM 0 HA GLN A 4 8.846 7.327 -1.416 1.00 3.01 H new ATOM 0 HB2 GLN A 4 7.130 9.833 -1.212 1.00 54.43 H new ATOM 0 HB3 GLN A 4 8.742 9.785 -1.898 1.00 54.43 H new ATOM 0 HG2 GLN A 4 7.625 7.844 -3.392 1.00 23.32 H new ATOM 0 HG3 GLN A 4 6.169 8.739 -3.008 1.00 23.32 H new ATOM 0 HE21 GLN A 4 5.798 9.494 -5.091 1.00 22.41 H new ATOM 0 HE22 GLN A 4 6.843 10.686 -5.872 1.00 22.41 H new ATOM 45 N CYS A 5 10.206 8.503 0.352 1.00 12.24 N ATOM 46 CA CYS A 5 10.999 8.925 1.500 1.00 2.43 C ATOM 47 C CYS A 5 10.777 10.405 1.800 1.00 4.02 C ATOM 48 O CYS A 5 10.365 11.171 0.929 1.00 44.03 O ATOM 49 CB CYS A 5 12.485 8.663 1.244 1.00 34.33 C ATOM 50 SG CYS A 5 12.878 6.925 0.864 1.00 13.02 S ATOM 0 H CYS A 5 10.754 8.261 -0.473 1.00 12.24 H new ATOM 0 HA CYS A 5 10.678 8.344 2.365 1.00 2.43 H new ATOM 0 HB2 CYS A 5 12.816 9.289 0.415 1.00 34.33 H new ATOM 0 HB3 CYS A 5 13.054 8.970 2.122 1.00 34.33 H new ATOM 55 N TYR A 6 11.053 10.800 3.038 1.00 25.31 N ATOM 56 CA TYR A 6 10.882 12.187 3.454 1.00 23.53 C ATOM 57 C TYR A 6 12.216 12.927 3.444 1.00 22.02 C ATOM 58 O TYR A 6 13.151 12.554 4.153 1.00 64.14 O ATOM 59 CB TYR A 6 10.262 12.249 4.851 1.00 23.03 C ATOM 60 CG TYR A 6 9.007 11.419 4.994 1.00 32.31 C ATOM 61 CD1 TYR A 6 7.849 11.750 4.302 1.00 74.32 C ATOM 62 CD2 TYR A 6 8.979 10.302 5.821 1.00 2.41 C ATOM 63 CE1 TYR A 6 6.699 10.994 4.430 1.00 2.41 C ATOM 64 CE2 TYR A 6 7.835 9.540 5.954 1.00 14.33 C ATOM 65 CZ TYR A 6 6.697 9.891 5.257 1.00 21.42 C ATOM 66 OH TYR A 6 5.555 9.135 5.387 1.00 75.24 O ATOM 0 H TYR A 6 11.396 10.179 3.771 1.00 25.31 H new ATOM 0 HA TYR A 6 10.212 12.673 2.744 1.00 23.53 H new ATOM 0 HB2 TYR A 6 10.997 11.910 5.581 1.00 23.03 H new ATOM 0 HB3 TYR A 6 10.030 13.287 5.091 1.00 23.03 H new ATOM 0 HD1 TYR A 6 7.847 12.613 3.653 1.00 74.32 H new ATOM 0 HD2 TYR A 6 9.867 10.025 6.369 1.00 2.41 H new ATOM 0 HE1 TYR A 6 5.807 11.266 3.885 1.00 2.41 H new ATOM 0 HE2 TYR A 6 7.831 8.674 6.600 1.00 14.33 H new ATOM 0 HH TYR A 6 5.722 8.394 6.006 1.00 75.24 H new ATOM 76 N ARG A 7 12.295 13.979 2.636 1.00 64.12 N ATOM 77 CA ARG A 7 13.514 14.773 2.532 1.00 71.41 C ATOM 78 C ARG A 7 14.734 13.874 2.352 1.00 1.21 C ATOM 79 O ARG A 7 15.821 14.181 2.840 1.00 11.01 O ATOM 80 CB ARG A 7 13.688 15.644 3.777 1.00 40.21 C ATOM 81 CG ARG A 7 14.584 16.852 3.554 1.00 35.05 C ATOM 82 CD ARG A 7 15.007 17.482 4.872 1.00 15.12 C ATOM 83 NE ARG A 7 14.597 18.881 4.967 1.00 71.25 N ATOM 84 CZ ARG A 7 14.707 19.606 6.074 1.00 20.31 C ATOM 85 NH1 ARG A 7 15.212 19.067 7.176 1.00 53.15 N ATOM 86 NH2 ARG A 7 14.312 20.873 6.081 1.00 23.43 N ATOM 0 H ARG A 7 11.530 14.302 2.044 1.00 64.12 H new ATOM 0 HA ARG A 7 13.426 15.416 1.657 1.00 71.41 H new ATOM 0 HB2 ARG A 7 12.708 15.985 4.111 1.00 40.21 H new ATOM 0 HB3 ARG A 7 14.105 15.036 4.580 1.00 40.21 H new ATOM 0 HG2 ARG A 7 15.469 16.552 2.992 1.00 35.05 H new ATOM 0 HG3 ARG A 7 14.058 17.590 2.949 1.00 35.05 H new ATOM 0 HD2 ARG A 7 14.572 16.920 5.698 1.00 15.12 H new ATOM 0 HD3 ARG A 7 16.090 17.414 4.975 1.00 15.12 H new ATOM 0 HE ARG A 7 14.205 19.325 4.137 1.00 71.25 H new ATOM 0 HH11 ARG A 7 15.517 18.094 7.174 1.00 53.15 H new ATOM 0 HH12 ARG A 7 15.295 19.626 8.025 1.00 53.15 H new ATOM 0 HH21 ARG A 7 13.923 21.291 5.235 1.00 23.43 H new ATOM 0 HH22 ARG A 7 14.397 21.429 6.932 1.00 23.43 H new ATOM 100 N GLY A 8 14.545 12.762 1.648 1.00 45.10 N ATOM 101 CA GLY A 8 15.639 11.836 1.417 1.00 53.01 C ATOM 102 C GLY A 8 15.954 10.995 2.638 1.00 5.41 C ATOM 103 O GLY A 8 17.111 10.649 2.879 1.00 31.13 O ATOM 0 H GLY A 8 13.655 12.486 1.234 1.00 45.10 H new ATOM 0 HA2 GLY A 8 15.386 11.181 0.584 1.00 53.01 H new ATOM 0 HA3 GLY A 8 16.528 12.395 1.125 1.00 53.01 H new ATOM 107 N ARG A 9 14.925 10.668 3.412 1.00 75.15 N ATOM 108 CA ARG A 9 15.098 9.865 4.616 1.00 5.31 C ATOM 109 C ARG A 9 13.816 9.113 4.958 1.00 72.31 C ATOM 110 O ARG A 9 12.721 9.674 4.905 1.00 1.11 O ATOM 111 CB ARG A 9 15.510 10.754 5.792 1.00 71.34 C ATOM 112 CG ARG A 9 16.068 9.979 6.974 1.00 10.13 C ATOM 113 CD ARG A 9 17.296 10.660 7.557 1.00 44.43 C ATOM 114 NE ARG A 9 17.183 10.852 9.000 1.00 25.21 N ATOM 115 CZ ARG A 9 16.509 11.851 9.558 1.00 21.24 C ATOM 116 NH1 ARG A 9 15.891 12.744 8.798 1.00 35.14 N ATOM 117 NH2 ARG A 9 16.452 11.958 10.880 1.00 62.32 N ATOM 0 H ARG A 9 13.962 10.947 3.227 1.00 75.15 H new ATOM 0 HA ARG A 9 15.886 9.136 4.426 1.00 5.31 H new ATOM 0 HB2 ARG A 9 16.259 11.469 5.451 1.00 71.34 H new ATOM 0 HB3 ARG A 9 14.645 11.330 6.121 1.00 71.34 H new ATOM 0 HG2 ARG A 9 15.302 9.886 7.744 1.00 10.13 H new ATOM 0 HG3 ARG A 9 16.327 8.968 6.658 1.00 10.13 H new ATOM 0 HD2 ARG A 9 18.180 10.061 7.339 1.00 44.43 H new ATOM 0 HD3 ARG A 9 17.439 11.626 7.073 1.00 44.43 H new ATOM 0 HE ARG A 9 17.647 10.182 9.613 1.00 25.21 H new ATOM 0 HH11 ARG A 9 15.932 12.665 7.782 1.00 35.14 H new ATOM 0 HH12 ARG A 9 15.374 13.510 9.229 1.00 35.14 H new ATOM 0 HH21 ARG A 9 16.926 11.273 11.468 1.00 62.32 H new ATOM 0 HH22 ARG A 9 15.934 12.726 11.308 1.00 62.32 H new ATOM 131 N CYS A 10 13.959 7.839 5.308 1.00 72.22 N ATOM 132 CA CYS A 10 12.813 7.008 5.657 1.00 11.14 C ATOM 133 C CYS A 10 12.747 6.778 7.165 1.00 42.35 C ATOM 134 O CYS A 10 13.514 7.367 7.927 1.00 51.13 O ATOM 135 CB CYS A 10 12.889 5.665 4.928 1.00 12.15 C ATOM 136 SG CYS A 10 12.842 5.801 3.112 1.00 34.05 S ATOM 0 H CYS A 10 14.858 7.359 5.357 1.00 72.22 H new ATOM 0 HA CYS A 10 11.909 7.531 5.347 1.00 11.14 H new ATOM 0 HB2 CYS A 10 13.808 5.157 5.220 1.00 12.15 H new ATOM 0 HB3 CYS A 10 12.060 5.038 5.256 1.00 12.15 H new ATOM 141 N SER A 11 11.826 5.918 7.587 1.00 41.02 N ATOM 142 CA SER A 11 11.657 5.613 9.003 1.00 64.44 C ATOM 143 C SER A 11 11.304 4.142 9.203 1.00 72.03 C ATOM 144 O SER A 11 11.333 3.351 8.261 1.00 55.23 O ATOM 145 CB SER A 11 10.568 6.498 9.611 1.00 41.12 C ATOM 146 OG SER A 11 10.690 7.837 9.163 1.00 3.01 O ATOM 0 H SER A 11 11.185 5.420 6.969 1.00 41.02 H new ATOM 0 HA SER A 11 12.602 5.814 9.508 1.00 64.44 H new ATOM 0 HB2 SER A 11 9.586 6.109 9.341 1.00 41.12 H new ATOM 0 HB3 SER A 11 10.635 6.467 10.698 1.00 41.12 H new ATOM 0 HG SER A 11 9.982 8.382 9.565 1.00 3.01 H new ATOM 152 N GLY A 12 10.970 3.783 10.439 1.00 70.23 N ATOM 153 CA GLY A 12 10.616 2.408 10.742 1.00 54.54 C ATOM 154 C GLY A 12 11.739 1.439 10.433 1.00 20.45 C ATOM 155 O GLY A 12 11.510 0.239 10.284 1.00 14.30 O ATOM 0 H GLY A 12 10.938 4.419 11.236 1.00 70.23 H new ATOM 0 HA2 GLY A 12 10.351 2.328 11.796 1.00 54.54 H new ATOM 0 HA3 GLY A 12 9.732 2.129 10.169 1.00 54.54 H new ATOM 159 N GLY A 13 12.959 1.959 10.336 1.00 13.43 N ATOM 160 CA GLY A 13 14.104 1.117 10.042 1.00 15.44 C ATOM 161 C GLY A 13 14.135 0.665 8.596 1.00 53.51 C ATOM 162 O GLY A 13 14.776 -0.332 8.263 1.00 70.11 O ATOM 0 H GLY A 13 13.175 2.949 10.456 1.00 13.43 H new ATOM 0 HA2 GLY A 13 15.020 1.663 10.269 1.00 15.44 H new ATOM 0 HA3 GLY A 13 14.085 0.243 10.692 1.00 15.44 H new ATOM 166 N LEU A 14 13.440 1.399 7.734 1.00 75.14 N ATOM 167 CA LEU A 14 13.389 1.067 6.314 1.00 55.11 C ATOM 168 C LEU A 14 14.544 1.719 5.561 1.00 72.34 C ATOM 169 O LEU A 14 15.311 2.496 6.130 1.00 33.20 O ATOM 170 CB LEU A 14 12.055 1.516 5.713 1.00 63.42 C ATOM 171 CG LEU A 14 10.838 0.660 6.066 1.00 62.24 C ATOM 172 CD1 LEU A 14 9.555 1.356 5.640 1.00 12.04 C ATOM 173 CD2 LEU A 14 10.944 -0.712 5.415 1.00 50.31 C ATOM 0 H LEU A 14 12.904 2.227 7.993 1.00 75.14 H new ATOM 0 HA LEU A 14 13.480 -0.015 6.215 1.00 55.11 H new ATOM 0 HB2 LEU A 14 11.860 2.539 6.035 1.00 63.42 H new ATOM 0 HB3 LEU A 14 12.157 1.537 4.628 1.00 63.42 H new ATOM 0 HG LEU A 14 10.813 0.526 7.147 1.00 62.24 H new ATOM 0 HD11 LEU A 14 8.699 0.732 5.899 1.00 12.04 H new ATOM 0 HD12 LEU A 14 9.474 2.315 6.152 1.00 12.04 H new ATOM 0 HD13 LEU A 14 9.571 1.521 4.563 1.00 12.04 H new ATOM 0 HD21 LEU A 14 10.070 -1.308 5.677 1.00 50.31 H new ATOM 0 HD22 LEU A 14 10.994 -0.598 4.332 1.00 50.31 H new ATOM 0 HD23 LEU A 14 11.844 -1.214 5.769 1.00 50.31 H new ATOM 185 N CYS A 15 14.661 1.398 4.276 1.00 3.44 N ATOM 186 CA CYS A 15 15.721 1.953 3.443 1.00 3.23 C ATOM 187 C CYS A 15 15.140 2.662 2.223 1.00 32.14 C ATOM 188 O CYS A 15 14.122 2.241 1.673 1.00 31.53 O ATOM 189 CB CYS A 15 16.679 0.847 2.996 1.00 73.12 C ATOM 190 SG CYS A 15 17.594 0.059 4.360 1.00 43.33 S ATOM 0 H CYS A 15 14.035 0.757 3.790 1.00 3.44 H new ATOM 0 HA CYS A 15 16.271 2.683 4.037 1.00 3.23 H new ATOM 0 HB2 CYS A 15 16.112 0.083 2.464 1.00 73.12 H new ATOM 0 HB3 CYS A 15 17.394 1.265 2.287 1.00 73.12 H new ATOM 195 N CYS A 16 15.794 3.741 1.805 1.00 35.34 N ATOM 196 CA CYS A 16 15.343 4.509 0.651 1.00 10.13 C ATOM 197 C CYS A 16 15.829 3.874 -0.648 1.00 44.33 C ATOM 198 O CYS A 16 17.023 3.627 -0.822 1.00 34.53 O ATOM 199 CB CYS A 16 15.844 5.952 0.746 1.00 73.32 C ATOM 200 SG CYS A 16 14.752 7.172 -0.053 1.00 35.44 S ATOM 0 H CYS A 16 16.638 4.103 2.249 1.00 35.34 H new ATOM 0 HA CYS A 16 14.253 4.509 0.649 1.00 10.13 H new ATOM 0 HB2 CYS A 16 15.959 6.217 1.797 1.00 73.32 H new ATOM 0 HB3 CYS A 16 16.833 6.013 0.292 1.00 73.32 H new ATOM 205 N SER A 17 14.896 3.614 -1.559 1.00 25.14 N ATOM 206 CA SER A 17 15.229 3.005 -2.841 1.00 72.12 C ATOM 207 C SER A 17 15.730 4.055 -3.828 1.00 15.41 C ATOM 208 O SER A 17 15.636 5.257 -3.575 1.00 61.30 O ATOM 209 CB SER A 17 14.009 2.286 -3.420 1.00 34.12 C ATOM 210 OG SER A 17 13.132 3.200 -4.055 1.00 15.23 O ATOM 0 H SER A 17 13.904 3.816 -1.433 1.00 25.14 H new ATOM 0 HA SER A 17 16.025 2.279 -2.674 1.00 72.12 H new ATOM 0 HB2 SER A 17 14.334 1.531 -4.136 1.00 34.12 H new ATOM 0 HB3 SER A 17 13.480 1.763 -2.624 1.00 34.12 H new ATOM 0 HG SER A 17 12.361 2.716 -4.418 1.00 15.23 H new ATOM 216 N LYS A 18 16.262 3.594 -4.954 1.00 72.43 N ATOM 217 CA LYS A 18 16.777 4.491 -5.982 1.00 21.23 C ATOM 218 C LYS A 18 15.641 5.246 -6.664 1.00 1.20 C ATOM 219 O LYS A 18 15.877 6.179 -7.433 1.00 34.41 O ATOM 220 CB LYS A 18 17.577 3.703 -7.022 1.00 32.23 C ATOM 221 CG LYS A 18 18.653 4.523 -7.711 1.00 4.34 C ATOM 222 CD LYS A 18 19.817 3.654 -8.158 1.00 34.13 C ATOM 223 CE LYS A 18 21.134 4.412 -8.099 1.00 51.01 C ATOM 224 NZ LYS A 18 21.426 5.116 -9.378 1.00 50.33 N ATOM 0 H LYS A 18 16.348 2.603 -5.179 1.00 72.43 H new ATOM 0 HA LYS A 18 17.434 5.216 -5.501 1.00 21.23 H new ATOM 0 HB2 LYS A 18 18.041 2.845 -6.537 1.00 32.23 H new ATOM 0 HB3 LYS A 18 16.892 3.312 -7.775 1.00 32.23 H new ATOM 0 HG2 LYS A 18 18.226 5.033 -8.575 1.00 4.34 H new ATOM 0 HG3 LYS A 18 19.014 5.295 -7.032 1.00 4.34 H new ATOM 0 HD2 LYS A 18 19.876 2.770 -7.524 1.00 34.13 H new ATOM 0 HD3 LYS A 18 19.642 3.305 -9.176 1.00 34.13 H new ATOM 0 HE2 LYS A 18 21.100 5.136 -7.285 1.00 51.01 H new ATOM 0 HE3 LYS A 18 21.943 3.717 -7.874 1.00 51.01 H new ATOM 0 HZ1 LYS A 18 22.332 5.621 -9.298 1.00 50.33 H new ATOM 0 HZ2 LYS A 18 21.484 4.422 -10.151 1.00 50.33 H new ATOM 0 HZ3 LYS A 18 20.667 5.797 -9.580 1.00 50.33 H new ATOM 238 N TYR A 19 14.410 4.839 -6.377 1.00 12.13 N ATOM 239 CA TYR A 19 13.237 5.477 -6.964 1.00 4.25 C ATOM 240 C TYR A 19 12.603 6.458 -5.983 1.00 12.15 C ATOM 241 O TYR A 19 11.569 7.060 -6.270 1.00 42.31 O ATOM 242 CB TYR A 19 12.212 4.422 -7.382 1.00 22.11 C ATOM 243 CG TYR A 19 12.466 3.842 -8.755 1.00 53.43 C ATOM 244 CD1 TYR A 19 12.456 4.651 -9.885 1.00 30.00 C ATOM 245 CD2 TYR A 19 12.716 2.486 -8.923 1.00 21.22 C ATOM 246 CE1 TYR A 19 12.686 4.125 -11.142 1.00 3.55 C ATOM 247 CE2 TYR A 19 12.949 1.952 -10.175 1.00 70.15 C ATOM 248 CZ TYR A 19 12.933 2.776 -11.282 1.00 35.43 C ATOM 249 OH TYR A 19 13.164 2.249 -12.532 1.00 31.54 O ATOM 0 H TYR A 19 14.198 4.070 -5.741 1.00 12.13 H new ATOM 0 HA TYR A 19 13.559 6.030 -7.846 1.00 4.25 H new ATOM 0 HB2 TYR A 19 12.215 3.615 -6.650 1.00 22.11 H new ATOM 0 HB3 TYR A 19 11.217 4.867 -7.363 1.00 22.11 H new ATOM 0 HD1 TYR A 19 12.265 5.709 -9.779 1.00 30.00 H new ATOM 0 HD2 TYR A 19 12.728 1.838 -8.059 1.00 21.22 H new ATOM 0 HE1 TYR A 19 12.672 4.767 -12.010 1.00 3.55 H new ATOM 0 HE2 TYR A 19 13.143 0.895 -10.287 1.00 70.15 H new ATOM 0 HH TYR A 19 13.322 1.285 -12.456 1.00 31.54 H new ATOM 259 N GLY A 20 13.231 6.614 -4.821 1.00 62.31 N ATOM 260 CA GLY A 20 12.715 7.523 -3.814 1.00 61.43 C ATOM 261 C GLY A 20 11.657 6.879 -2.940 1.00 40.22 C ATOM 262 O GLY A 20 11.005 7.555 -2.144 1.00 31.23 O ATOM 0 H GLY A 20 14.088 6.127 -4.559 1.00 62.31 H new ATOM 0 HA2 GLY A 20 13.537 7.871 -3.188 1.00 61.43 H new ATOM 0 HA3 GLY A 20 12.293 8.401 -4.303 1.00 61.43 H new ATOM 266 N TYR A 21 11.484 5.571 -3.089 1.00 64.34 N ATOM 267 CA TYR A 21 10.495 4.836 -2.310 1.00 12.51 C ATOM 268 C TYR A 21 11.168 3.986 -1.237 1.00 60.01 C ATOM 269 O TYR A 21 12.179 3.331 -1.491 1.00 62.21 O ATOM 270 CB TYR A 21 9.651 3.948 -3.225 1.00 55.23 C ATOM 271 CG TYR A 21 8.863 4.720 -4.260 1.00 12.13 C ATOM 272 CD1 TYR A 21 9.486 5.253 -5.381 1.00 2.41 C ATOM 273 CD2 TYR A 21 7.495 4.915 -4.116 1.00 14.31 C ATOM 274 CE1 TYR A 21 8.770 5.960 -6.328 1.00 25.11 C ATOM 275 CE2 TYR A 21 6.771 5.619 -5.059 1.00 15.24 C ATOM 276 CZ TYR A 21 7.413 6.140 -6.162 1.00 70.05 C ATOM 277 OH TYR A 21 6.696 6.842 -7.104 1.00 62.03 O ATOM 0 H TYR A 21 12.016 4.997 -3.743 1.00 64.34 H new ATOM 0 HA TYR A 21 9.846 5.561 -1.819 1.00 12.51 H new ATOM 0 HB2 TYR A 21 10.305 3.239 -3.733 1.00 55.23 H new ATOM 0 HB3 TYR A 21 8.961 3.365 -2.615 1.00 55.23 H new ATOM 0 HD1 TYR A 21 10.548 5.112 -5.515 1.00 2.41 H new ATOM 0 HD2 TYR A 21 6.989 4.509 -3.252 1.00 14.31 H new ATOM 0 HE1 TYR A 21 9.270 6.369 -7.193 1.00 25.11 H new ATOM 0 HE2 TYR A 21 5.708 5.760 -4.933 1.00 15.24 H new ATOM 0 HH TYR A 21 5.753 6.877 -6.838 1.00 62.03 H new ATOM 287 N CYS A 22 10.599 4.001 -0.036 1.00 62.13 N ATOM 288 CA CYS A 22 11.142 3.232 1.077 1.00 12.01 C ATOM 289 C CYS A 22 10.794 1.753 0.937 1.00 21.23 C ATOM 290 O CYS A 22 9.818 1.393 0.280 1.00 64.01 O ATOM 291 CB CYS A 22 10.605 3.770 2.405 1.00 4.01 C ATOM 292 SG CYS A 22 10.808 5.568 2.615 1.00 1.21 S ATOM 0 H CYS A 22 9.762 4.538 0.191 1.00 62.13 H new ATOM 0 HA CYS A 22 12.227 3.335 1.063 1.00 12.01 H new ATOM 0 HB2 CYS A 22 9.546 3.523 2.483 1.00 4.01 H new ATOM 0 HB3 CYS A 22 11.113 3.260 3.223 1.00 4.01 H new ATOM 297 N GLY A 23 11.600 0.899 1.561 1.00 3.35 N ATOM 298 CA GLY A 23 11.362 -0.531 1.495 1.00 53.42 C ATOM 299 C GLY A 23 12.475 -1.335 2.137 1.00 53.22 C ATOM 300 O GLY A 23 13.211 -0.824 2.981 1.00 60.50 O ATOM 0 H GLY A 23 12.414 1.172 2.111 1.00 3.35 H new ATOM 0 HA2 GLY A 23 10.419 -0.762 1.990 1.00 53.42 H new ATOM 0 HA3 GLY A 23 11.256 -0.831 0.452 1.00 53.42 H new ATOM 304 N SER A 24 12.597 -2.597 1.737 1.00 2.35 N ATOM 305 CA SER A 24 13.625 -3.475 2.284 1.00 41.13 C ATOM 306 C SER A 24 14.380 -4.188 1.166 1.00 5.13 C ATOM 307 O SER A 24 14.203 -3.882 -0.012 1.00 0.41 O ATOM 308 CB SER A 24 12.998 -4.503 3.228 1.00 44.13 C ATOM 309 OG SER A 24 13.993 -5.183 3.974 1.00 71.35 O ATOM 0 H SER A 24 11.997 -3.034 1.037 1.00 2.35 H new ATOM 0 HA SER A 24 14.332 -2.863 2.844 1.00 41.13 H new ATOM 0 HB2 SER A 24 12.307 -4.004 3.907 1.00 44.13 H new ATOM 0 HB3 SER A 24 12.415 -5.222 2.652 1.00 44.13 H new ATOM 0 HG SER A 24 13.567 -5.833 4.571 1.00 71.35 H new ATOM 315 N GLY A 25 15.225 -5.142 1.546 1.00 1.03 N ATOM 316 CA GLY A 25 15.996 -5.884 0.566 1.00 74.22 C ATOM 317 C GLY A 25 17.338 -5.242 0.276 1.00 31.25 C ATOM 318 O GLY A 25 17.595 -4.144 0.768 1.00 61.31 O ATOM 0 H GLY A 25 15.389 -5.414 2.515 1.00 1.03 H new ATOM 0 HA2 GLY A 25 16.154 -6.901 0.926 1.00 74.22 H new ATOM 0 HA3 GLY A 25 15.425 -5.959 -0.360 1.00 74.22 H new ATOM 322 N PRO A 26 18.183 -5.945 -0.525 1.00 2.44 N ATOM 323 CA PRO A 26 19.496 -5.424 -0.866 1.00 23.43 C ATOM 324 C PRO A 26 19.390 -4.304 -1.902 1.00 51.11 C ATOM 325 O PRO A 26 20.273 -3.458 -2.042 1.00 31.25 O ATOM 326 CB PRO A 26 20.277 -6.627 -1.369 1.00 63.15 C ATOM 327 CG PRO A 26 19.239 -7.677 -1.730 1.00 30.35 C ATOM 328 CD PRO A 26 17.912 -7.248 -1.125 1.00 4.25 C ATOM 0 HA PRO A 26 20.000 -4.965 -0.016 1.00 23.43 H new ATOM 0 HB2 PRO A 26 20.884 -6.364 -2.235 1.00 63.15 H new ATOM 0 HB3 PRO A 26 20.958 -6.998 -0.603 1.00 63.15 H new ATOM 0 HG2 PRO A 26 19.152 -7.772 -2.812 1.00 30.35 H new ATOM 0 HG3 PRO A 26 19.535 -8.654 -1.347 1.00 30.35 H new ATOM 0 HD2 PRO A 26 17.134 -7.180 -1.885 1.00 4.25 H new ATOM 0 HD3 PRO A 26 17.567 -7.964 -0.379 1.00 4.25 H new ATOM 336 N ALA A 27 18.279 -4.317 -2.632 1.00 21.34 N ATOM 337 CA ALA A 27 18.028 -3.315 -3.660 1.00 2.24 C ATOM 338 C ALA A 27 17.533 -2.010 -3.045 1.00 5.02 C ATOM 339 O ALA A 27 17.343 -1.015 -3.745 1.00 62.41 O ATOM 340 CB ALA A 27 17.021 -3.838 -4.673 1.00 20.43 C ATOM 0 H ALA A 27 17.538 -5.011 -2.530 1.00 21.34 H new ATOM 0 HA ALA A 27 18.969 -3.112 -4.171 1.00 2.24 H new ATOM 0 HB1 ALA A 27 16.843 -3.079 -5.435 1.00 20.43 H new ATOM 0 HB2 ALA A 27 17.413 -4.740 -5.144 1.00 20.43 H new ATOM 0 HB3 ALA A 27 16.084 -4.071 -4.167 1.00 20.43 H new ATOM 346 N TYR A 28 17.326 -2.021 -1.733 1.00 3.02 N ATOM 347 CA TYR A 28 16.850 -0.839 -1.024 1.00 44.22 C ATOM 348 C TYR A 28 17.879 -0.366 -0.002 1.00 11.25 C ATOM 349 O TYR A 28 18.100 0.834 0.165 1.00 44.12 O ATOM 350 CB TYR A 28 15.522 -1.137 -0.328 1.00 14.44 C ATOM 351 CG TYR A 28 14.343 -1.196 -1.272 1.00 74.03 C ATOM 352 CD1 TYR A 28 14.301 -2.123 -2.306 1.00 64.31 C ATOM 353 CD2 TYR A 28 13.269 -0.325 -1.130 1.00 61.23 C ATOM 354 CE1 TYR A 28 13.227 -2.180 -3.172 1.00 35.40 C ATOM 355 CE2 TYR A 28 12.189 -0.376 -1.991 1.00 23.24 C ATOM 356 CZ TYR A 28 12.173 -1.305 -3.010 1.00 71.10 C ATOM 357 OH TYR A 28 11.100 -1.360 -3.870 1.00 13.14 O ATOM 0 H TYR A 28 17.480 -2.835 -1.139 1.00 3.02 H new ATOM 0 HA TYR A 28 16.699 -0.044 -1.754 1.00 44.22 H new ATOM 0 HB2 TYR A 28 15.603 -2.088 0.199 1.00 14.44 H new ATOM 0 HB3 TYR A 28 15.336 -0.371 0.425 1.00 14.44 H new ATOM 0 HD1 TYR A 28 15.123 -2.811 -2.435 1.00 64.31 H new ATOM 0 HD2 TYR A 28 13.279 0.404 -0.333 1.00 61.23 H new ATOM 0 HE1 TYR A 28 13.212 -2.906 -3.972 1.00 35.40 H new ATOM 0 HE2 TYR A 28 11.362 0.308 -1.866 1.00 23.24 H new ATOM 0 HH TYR A 28 10.443 -0.677 -3.618 1.00 13.14 H new ATOM 367 N CYS A 29 18.505 -1.318 0.682 1.00 44.14 N ATOM 368 CA CYS A 29 19.511 -1.002 1.688 1.00 1.34 C ATOM 369 C CYS A 29 20.914 -1.048 1.089 1.00 11.33 C ATOM 370 O CYS A 29 21.837 -0.410 1.594 1.00 50.23 O ATOM 371 CB CYS A 29 19.413 -1.979 2.862 1.00 45.04 C ATOM 372 SG CYS A 29 17.872 -1.837 3.821 1.00 15.02 S ATOM 0 H CYS A 29 18.333 -2.316 0.557 1.00 44.14 H new ATOM 0 HA CYS A 29 19.323 0.009 2.049 1.00 1.34 H new ATOM 0 HB2 CYS A 29 19.499 -2.997 2.482 1.00 45.04 H new ATOM 0 HB3 CYS A 29 20.260 -1.815 3.529 1.00 45.04 H new ATOM 377 N GLY A 30 21.065 -1.808 0.009 1.00 44.43 N ATOM 378 CA GLY A 30 22.358 -1.923 -0.642 1.00 15.03 C ATOM 379 C GLY A 30 23.254 -2.946 0.027 1.00 71.31 C ATOM 380 O GLY A 30 24.422 -2.673 0.301 1.00 2.23 O ATOM 0 H GLY A 30 20.316 -2.346 -0.427 1.00 44.43 H new ATOM 0 HA2 GLY A 30 22.212 -2.200 -1.686 1.00 15.03 H new ATOM 0 HA3 GLY A 30 22.852 -0.952 -0.635 1.00 15.03 H new TER 384 GLY A 30