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=-0.0082) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.365 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= 0.192 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.171 -0.050 -1.970 1.00 3.35 N ATOM 2 CA ALA A 1 2.103 1.068 -1.895 1.00 3.50 C ATOM 3 C ALA A 1 3.138 0.849 -0.796 1.00 73.33 C ATOM 4 O ALA A 1 2.789 0.594 0.356 1.00 15.50 O ATOM 5 CB ALA A 1 1.349 2.369 -1.660 1.00 45.13 C ATOM 0 H1 ALA A 1 0.478 0.126 -2.726 1.00 3.35 H new ATOM 0 H2 ALA A 1 1.694 -0.925 -2.176 1.00 3.35 H new ATOM 0 H3 ALA A 1 0.674 -0.150 -1.062 1.00 3.35 H new ATOM 0 HA ALA A 1 2.631 1.133 -2.847 1.00 3.50 H new ATOM 0 HB1 ALA A 1 2.058 3.196 -1.606 1.00 45.13 H new ATOM 0 HB2 ALA A 1 0.654 2.540 -2.482 1.00 45.13 H new ATOM 0 HB3 ALA A 1 0.795 2.304 -0.724 1.00 45.13 H new ATOM 11 N ALA A 2 4.412 0.948 -1.161 1.00 72.52 N ATOM 12 CA ALA A 2 5.497 0.761 -0.206 1.00 33.31 C ATOM 13 C ALA A 2 5.664 1.989 0.682 1.00 41.21 C ATOM 14 O ALA A 2 5.718 1.880 1.906 1.00 34.11 O ATOM 15 CB ALA A 2 6.796 0.454 -0.936 1.00 32.20 C ATOM 0 H ALA A 2 4.718 1.157 -2.111 1.00 72.52 H new ATOM 0 HA ALA A 2 5.244 -0.085 0.433 1.00 33.31 H new ATOM 0 HB1 ALA A 2 7.598 0.317 -0.210 1.00 32.20 H new ATOM 0 HB2 ALA A 2 6.677 -0.457 -1.522 1.00 32.20 H new ATOM 0 HB3 ALA A 2 7.045 1.282 -1.599 1.00 32.20 H new ATOM 21 N GLY A 3 5.747 3.159 0.056 1.00 50.41 N ATOM 22 CA GLY A 3 5.908 4.392 0.805 1.00 24.32 C ATOM 23 C GLY A 3 7.071 5.226 0.305 1.00 53.40 C ATOM 24 O GLY A 3 8.141 4.696 0.009 1.00 1.12 O ATOM 0 H GLY A 3 5.706 3.275 -0.957 1.00 50.41 H new ATOM 0 HA2 GLY A 3 4.990 4.977 0.738 1.00 24.32 H new ATOM 0 HA3 GLY A 3 6.060 4.157 1.858 1.00 24.32 H new ATOM 28 N GLN A 4 6.859 6.535 0.209 1.00 42.02 N ATOM 29 CA GLN A 4 7.898 7.444 -0.262 1.00 21.42 C ATOM 30 C GLN A 4 8.739 7.958 0.902 1.00 41.23 C ATOM 31 O GLN A 4 8.223 8.211 1.991 1.00 70.52 O ATOM 32 CB GLN A 4 7.274 8.620 -1.015 1.00 33.33 C ATOM 33 CG GLN A 4 8.297 9.568 -1.618 1.00 61.25 C ATOM 34 CD GLN A 4 7.657 10.770 -2.285 1.00 64.30 C ATOM 35 OE1 GLN A 4 6.757 10.629 -3.113 1.00 62.34 O ATOM 36 NE2 GLN A 4 8.120 11.962 -1.926 1.00 74.33 N ATOM 0 H GLN A 4 5.978 6.989 0.451 1.00 42.02 H new ATOM 0 HA GLN A 4 8.548 6.892 -0.941 1.00 21.42 H new ATOM 0 HB2 GLN A 4 6.636 8.234 -1.810 1.00 33.33 H new ATOM 0 HB3 GLN A 4 6.632 9.178 -0.333 1.00 33.33 H new ATOM 0 HG2 GLN A 4 8.975 9.910 -0.836 1.00 61.25 H new ATOM 0 HG3 GLN A 4 8.899 9.029 -2.350 1.00 61.25 H new ATOM 0 HE21 GLN A 4 8.867 12.032 -1.235 1.00 74.33 H new ATOM 0 HE22 GLN A 4 7.728 12.807 -2.341 1.00 74.33 H new ATOM 45 N CYS A 5 10.038 8.111 0.664 1.00 14.53 N ATOM 46 CA CYS A 5 10.951 8.595 1.692 1.00 4.11 C ATOM 47 C CYS A 5 10.664 10.055 2.033 1.00 72.44 C ATOM 48 O CYS A 5 9.861 10.711 1.369 1.00 12.23 O ATOM 49 CB CYS A 5 12.401 8.445 1.227 1.00 61.32 C ATOM 50 SG CYS A 5 12.794 6.806 0.535 1.00 73.10 S ATOM 0 H CYS A 5 10.481 7.907 -0.232 1.00 14.53 H new ATOM 0 HA CYS A 5 10.799 7.994 2.589 1.00 4.11 H new ATOM 0 HB2 CYS A 5 12.610 9.205 0.474 1.00 61.32 H new ATOM 0 HB3 CYS A 5 13.064 8.640 2.070 1.00 61.32 H new ATOM 55 N TYR A 6 11.325 10.555 3.070 1.00 11.32 N ATOM 56 CA TYR A 6 11.139 11.936 3.501 1.00 63.04 C ATOM 57 C TYR A 6 12.483 12.625 3.716 1.00 63.02 C ATOM 58 O TYR A 6 13.191 12.342 4.683 1.00 72.12 O ATOM 59 CB TYR A 6 10.317 11.984 4.789 1.00 13.23 C ATOM 60 CG TYR A 6 9.693 13.335 5.060 1.00 44.04 C ATOM 61 CD1 TYR A 6 10.384 14.312 5.766 1.00 25.22 C ATOM 62 CD2 TYR A 6 8.414 13.634 4.610 1.00 55.34 C ATOM 63 CE1 TYR A 6 9.819 15.547 6.016 1.00 11.22 C ATOM 64 CE2 TYR A 6 7.841 14.867 4.854 1.00 53.44 C ATOM 65 CZ TYR A 6 8.547 15.820 5.557 1.00 1.35 C ATOM 66 OH TYR A 6 7.979 17.049 5.804 1.00 44.41 O ATOM 0 H TYR A 6 11.995 10.025 3.628 1.00 11.32 H new ATOM 0 HA TYR A 6 10.601 12.466 2.715 1.00 63.04 H new ATOM 0 HB2 TYR A 6 9.529 11.233 4.735 1.00 13.23 H new ATOM 0 HB3 TYR A 6 10.957 11.714 5.629 1.00 13.23 H new ATOM 0 HD1 TYR A 6 11.380 14.102 6.126 1.00 25.22 H new ATOM 0 HD2 TYR A 6 7.858 12.890 4.060 1.00 55.34 H new ATOM 0 HE1 TYR A 6 10.370 16.295 6.568 1.00 11.22 H new ATOM 0 HE2 TYR A 6 6.845 15.083 4.496 1.00 53.44 H new ATOM 0 HH TYR A 6 7.081 17.079 5.412 1.00 44.41 H new ATOM 76 N ARG A 7 12.828 13.532 2.807 1.00 22.43 N ATOM 77 CA ARG A 7 14.087 14.262 2.896 1.00 21.50 C ATOM 78 C ARG A 7 15.250 13.310 3.164 1.00 54.12 C ATOM 79 O ARG A 7 16.180 13.641 3.898 1.00 52.23 O ATOM 80 CB ARG A 7 14.013 15.317 4.001 1.00 34.54 C ATOM 81 CG ARG A 7 13.152 16.516 3.641 1.00 13.22 C ATOM 82 CD ARG A 7 13.494 17.725 4.498 1.00 22.00 C ATOM 83 NE ARG A 7 13.967 18.849 3.695 1.00 64.04 N ATOM 84 CZ ARG A 7 14.463 19.966 4.214 1.00 4.42 C ATOM 85 NH1 ARG A 7 14.551 20.108 5.530 1.00 60.15 N ATOM 86 NH2 ARG A 7 14.874 20.945 3.417 1.00 34.14 N ATOM 0 H ARG A 7 12.253 13.778 2.001 1.00 22.43 H new ATOM 0 HA ARG A 7 14.258 14.758 1.941 1.00 21.50 H new ATOM 0 HB2 ARG A 7 13.618 14.856 4.906 1.00 34.54 H new ATOM 0 HB3 ARG A 7 15.021 15.661 4.232 1.00 34.54 H new ATOM 0 HG2 ARG A 7 13.292 16.763 2.589 1.00 13.22 H new ATOM 0 HG3 ARG A 7 12.100 16.262 3.771 1.00 13.22 H new ATOM 0 HD2 ARG A 7 12.613 18.029 5.064 1.00 22.00 H new ATOM 0 HD3 ARG A 7 14.260 17.450 5.223 1.00 22.00 H new ATOM 0 HE ARG A 7 13.913 18.772 2.679 1.00 64.04 H new ATOM 0 HH11 ARG A 7 14.237 19.358 6.146 1.00 60.15 H new ATOM 0 HH12 ARG A 7 14.932 20.967 5.926 1.00 60.15 H new ATOM 0 HH21 ARG A 7 14.809 20.840 2.405 1.00 34.14 H new ATOM 0 HH22 ARG A 7 15.255 21.802 3.817 1.00 34.14 H new ATOM 100 N GLY A 8 15.189 12.125 2.563 1.00 14.41 N ATOM 101 CA GLY A 8 16.241 11.144 2.750 1.00 43.05 C ATOM 102 C GLY A 8 16.114 10.400 4.064 1.00 2.11 C ATOM 103 O GLY A 8 17.113 9.966 4.638 1.00 11.04 O ATOM 0 H GLY A 8 14.430 11.828 1.950 1.00 14.41 H new ATOM 0 HA2 GLY A 8 16.217 10.429 1.928 1.00 43.05 H new ATOM 0 HA3 GLY A 8 17.209 11.643 2.711 1.00 43.05 H new ATOM 107 N ARG A 9 14.883 10.254 4.543 1.00 61.43 N ATOM 108 CA ARG A 9 14.629 9.560 5.800 1.00 65.35 C ATOM 109 C ARG A 9 13.360 8.719 5.709 1.00 35.55 C ATOM 110 O ARG A 9 12.327 9.184 5.227 1.00 35.02 O ATOM 111 CB ARG A 9 14.508 10.565 6.946 1.00 31.12 C ATOM 112 CG ARG A 9 14.957 10.014 8.290 1.00 62.34 C ATOM 113 CD ARG A 9 14.694 11.003 9.414 1.00 41.31 C ATOM 114 NE ARG A 9 15.612 10.815 10.534 1.00 11.42 N ATOM 115 CZ ARG A 9 16.903 11.126 10.487 1.00 14.30 C ATOM 116 NH1 ARG A 9 17.425 11.638 9.381 1.00 74.32 N ATOM 117 NH2 ARG A 9 17.674 10.926 11.548 1.00 13.11 N ATOM 0 H ARG A 9 14.046 10.607 4.080 1.00 61.43 H new ATOM 0 HA ARG A 9 15.471 8.896 5.997 1.00 65.35 H new ATOM 0 HB2 ARG A 9 15.102 11.448 6.708 1.00 31.12 H new ATOM 0 HB3 ARG A 9 13.471 10.890 7.025 1.00 31.12 H new ATOM 0 HG2 ARG A 9 14.433 9.081 8.495 1.00 62.34 H new ATOM 0 HG3 ARG A 9 16.021 9.780 8.251 1.00 62.34 H new ATOM 0 HD2 ARG A 9 14.791 12.019 9.033 1.00 41.31 H new ATOM 0 HD3 ARG A 9 13.668 10.890 9.764 1.00 41.31 H new ATOM 0 HE ARG A 9 15.242 10.423 11.400 1.00 11.42 H new ATOM 0 HH11 ARG A 9 16.835 11.794 8.564 1.00 74.32 H new ATOM 0 HH12 ARG A 9 18.416 11.876 9.348 1.00 74.32 H new ATOM 0 HH21 ARG A 9 17.276 10.533 12.401 1.00 13.11 H new ATOM 0 HH22 ARG A 9 18.665 11.165 11.511 1.00 13.11 H new ATOM 131 N CYS A 10 13.444 7.477 6.176 1.00 11.32 N ATOM 132 CA CYS A 10 12.303 6.570 6.148 1.00 22.11 C ATOM 133 C CYS A 10 12.011 6.020 7.541 1.00 12.33 C ATOM 134 O CYS A 10 12.897 5.956 8.393 1.00 10.22 O ATOM 135 CB CYS A 10 12.566 5.417 5.178 1.00 70.43 C ATOM 136 SG CYS A 10 12.426 5.877 3.421 1.00 71.33 S ATOM 0 H CYS A 10 14.291 7.076 6.578 1.00 11.32 H new ATOM 0 HA CYS A 10 11.433 7.131 5.808 1.00 22.11 H new ATOM 0 HB2 CYS A 10 13.566 5.023 5.361 1.00 70.43 H new ATOM 0 HB3 CYS A 10 11.863 4.611 5.389 1.00 70.43 H new ATOM 141 N SER A 11 10.762 5.625 7.765 1.00 33.23 N ATOM 142 CA SER A 11 10.351 5.084 9.056 1.00 71.14 C ATOM 143 C SER A 11 10.694 3.601 9.157 1.00 23.21 C ATOM 144 O SER A 11 11.187 2.999 8.204 1.00 40.53 O ATOM 145 CB SER A 11 8.849 5.286 9.262 1.00 14.54 C ATOM 146 OG SER A 11 8.574 6.578 9.777 1.00 23.24 O ATOM 0 H SER A 11 10.017 5.669 7.070 1.00 33.23 H new ATOM 0 HA SER A 11 10.893 5.619 9.836 1.00 71.14 H new ATOM 0 HB2 SER A 11 8.327 5.150 8.315 1.00 14.54 H new ATOM 0 HB3 SER A 11 8.468 4.529 9.947 1.00 14.54 H new ATOM 0 HG SER A 11 7.607 6.683 9.898 1.00 23.24 H new ATOM 152 N GLY A 12 10.430 3.017 10.322 1.00 33.20 N ATOM 153 CA GLY A 12 10.717 1.609 10.528 1.00 12.33 C ATOM 154 C GLY A 12 12.168 1.267 10.254 1.00 53.24 C ATOM 155 O GLY A 12 12.495 0.122 9.947 1.00 24.45 O ATOM 0 H GLY A 12 10.023 3.494 11.127 1.00 33.20 H new ATOM 0 HA2 GLY A 12 10.471 1.338 11.554 1.00 12.33 H new ATOM 0 HA3 GLY A 12 10.077 1.012 9.878 1.00 12.33 H new ATOM 159 N GLY A 13 13.040 2.265 10.362 1.00 62.34 N ATOM 160 CA GLY A 13 14.454 2.044 10.117 1.00 34.34 C ATOM 161 C GLY A 13 14.718 1.435 8.755 1.00 44.34 C ATOM 162 O GLY A 13 15.741 0.781 8.547 1.00 72.45 O ATOM 0 H GLY A 13 12.793 3.222 10.615 1.00 62.34 H new ATOM 0 HA2 GLY A 13 14.986 2.992 10.197 1.00 34.34 H new ATOM 0 HA3 GLY A 13 14.855 1.387 10.889 1.00 34.34 H new ATOM 166 N LEU A 14 13.795 1.649 7.824 1.00 42.34 N ATOM 167 CA LEU A 14 13.933 1.116 6.473 1.00 73.41 C ATOM 168 C LEU A 14 14.960 1.912 5.675 1.00 51.14 C ATOM 169 O LEU A 14 15.523 2.889 6.168 1.00 4.41 O ATOM 170 CB LEU A 14 12.582 1.138 5.754 1.00 5.44 C ATOM 171 CG LEU A 14 11.627 -0.009 6.084 1.00 22.14 C ATOM 172 CD1 LEU A 14 10.237 0.281 5.541 1.00 73.11 C ATOM 173 CD2 LEU A 14 12.157 -1.322 5.526 1.00 41.43 C ATOM 0 H LEU A 14 12.943 2.188 7.980 1.00 42.34 H new ATOM 0 HA LEU A 14 14.280 0.086 6.550 1.00 73.41 H new ATOM 0 HB2 LEU A 14 12.083 2.078 5.989 1.00 5.44 H new ATOM 0 HB3 LEU A 14 12.765 1.134 4.679 1.00 5.44 H new ATOM 0 HG LEU A 14 11.559 -0.099 7.168 1.00 22.14 H new ATOM 0 HD11 LEU A 14 9.571 -0.546 5.785 1.00 73.11 H new ATOM 0 HD12 LEU A 14 9.855 1.199 5.989 1.00 73.11 H new ATOM 0 HD13 LEU A 14 10.287 0.399 4.459 1.00 73.11 H new ATOM 0 HD21 LEU A 14 11.464 -2.127 5.771 1.00 41.43 H new ATOM 0 HD22 LEU A 14 12.255 -1.244 4.443 1.00 41.43 H new ATOM 0 HD23 LEU A 14 13.132 -1.536 5.964 1.00 41.43 H new ATOM 185 N CYS A 15 15.197 1.489 4.437 1.00 3.25 N ATOM 186 CA CYS A 15 16.155 2.163 3.569 1.00 52.10 C ATOM 187 C CYS A 15 15.449 2.818 2.385 1.00 15.25 C ATOM 188 O CYS A 15 14.402 2.350 1.936 1.00 64.44 O ATOM 189 CB CYS A 15 17.204 1.171 3.065 1.00 64.40 C ATOM 190 SG CYS A 15 18.423 0.673 4.325 1.00 53.13 S ATOM 0 H CYS A 15 14.738 0.683 4.013 1.00 3.25 H new ATOM 0 HA CYS A 15 16.650 2.941 4.151 1.00 52.10 H new ATOM 0 HB2 CYS A 15 16.697 0.280 2.693 1.00 64.40 H new ATOM 0 HB3 CYS A 15 17.731 1.614 2.220 1.00 64.40 H new ATOM 195 N CYS A 16 16.028 3.904 1.885 1.00 11.43 N ATOM 196 CA CYS A 16 15.456 4.625 0.755 1.00 54.05 C ATOM 197 C CYS A 16 15.943 4.039 -0.567 1.00 64.22 C ATOM 198 O CYS A 16 17.146 3.906 -0.793 1.00 61.21 O ATOM 199 CB CYS A 16 15.819 6.109 0.832 1.00 43.11 C ATOM 200 SG CYS A 16 14.742 7.191 -0.161 1.00 53.42 S ATOM 0 H CYS A 16 16.894 4.304 2.245 1.00 11.43 H new ATOM 0 HA CYS A 16 14.372 4.521 0.801 1.00 54.05 H new ATOM 0 HB2 CYS A 16 15.776 6.429 1.873 1.00 43.11 H new ATOM 0 HB3 CYS A 16 16.850 6.238 0.501 1.00 43.11 H new ATOM 205 N SER A 17 15.001 3.690 -1.437 1.00 52.22 N ATOM 206 CA SER A 17 15.334 3.115 -2.735 1.00 74.12 C ATOM 207 C SER A 17 15.692 4.208 -3.738 1.00 75.40 C ATOM 208 O SER A 17 15.496 5.395 -3.477 1.00 23.10 O ATOM 209 CB SER A 17 14.162 2.285 -3.264 1.00 43.14 C ATOM 210 OG SER A 17 13.180 3.113 -3.863 1.00 64.24 O ATOM 0 H SER A 17 14.001 3.795 -1.267 1.00 52.22 H new ATOM 0 HA SER A 17 16.201 2.467 -2.606 1.00 74.12 H new ATOM 0 HB2 SER A 17 14.525 1.561 -3.993 1.00 43.14 H new ATOM 0 HB3 SER A 17 13.715 1.719 -2.447 1.00 43.14 H new ATOM 0 HG SER A 17 12.443 2.559 -4.194 1.00 64.24 H new ATOM 216 N LYS A 18 16.217 3.798 -4.887 1.00 62.34 N ATOM 217 CA LYS A 18 16.602 4.739 -5.932 1.00 44.20 C ATOM 218 C LYS A 18 15.373 5.389 -6.559 1.00 60.12 C ATOM 219 O LYS A 18 15.488 6.343 -7.329 1.00 72.32 O ATOM 220 CB LYS A 18 17.423 4.028 -7.011 1.00 11.34 C ATOM 221 CG LYS A 18 16.703 2.851 -7.645 1.00 62.21 C ATOM 222 CD LYS A 18 17.199 2.589 -9.057 1.00 45.02 C ATOM 223 CE LYS A 18 17.422 1.105 -9.304 1.00 34.44 C ATOM 224 NZ LYS A 18 18.868 0.750 -9.287 1.00 32.13 N ATOM 0 H LYS A 18 16.386 2.819 -5.119 1.00 62.34 H new ATOM 0 HA LYS A 18 17.211 5.520 -5.476 1.00 44.20 H new ATOM 0 HB2 LYS A 18 17.684 4.745 -7.789 1.00 11.34 H new ATOM 0 HB3 LYS A 18 18.358 3.678 -6.573 1.00 11.34 H new ATOM 0 HG2 LYS A 18 16.852 1.960 -7.035 1.00 62.21 H new ATOM 0 HG3 LYS A 18 15.631 3.047 -7.665 1.00 62.21 H new ATOM 0 HD2 LYS A 18 16.475 2.973 -9.775 1.00 45.02 H new ATOM 0 HD3 LYS A 18 18.130 3.130 -9.223 1.00 45.02 H new ATOM 0 HE2 LYS A 18 16.898 0.528 -8.543 1.00 34.44 H new ATOM 0 HE3 LYS A 18 16.992 0.829 -10.267 1.00 34.44 H new ATOM 0 HZ1 LYS A 18 18.977 -0.270 -9.459 1.00 32.13 H new ATOM 0 HZ2 LYS A 18 19.365 1.282 -10.030 1.00 32.13 H new ATOM 0 HZ3 LYS A 18 19.273 0.990 -8.360 1.00 32.13 H new ATOM 238 N TYR A 19 14.198 4.868 -6.224 1.00 22.42 N ATOM 239 CA TYR A 19 12.948 5.397 -6.755 1.00 73.41 C ATOM 240 C TYR A 19 12.254 6.289 -5.730 1.00 23.52 C ATOM 241 O TYR A 19 11.126 6.733 -5.939 1.00 3.14 O ATOM 242 CB TYR A 19 12.018 4.252 -7.164 1.00 3.53 C ATOM 243 CG TYR A 19 12.267 3.742 -8.565 1.00 33.41 C ATOM 244 CD1 TYR A 19 11.736 4.397 -9.669 1.00 3.30 C ATOM 245 CD2 TYR A 19 13.033 2.603 -8.785 1.00 11.44 C ATOM 246 CE1 TYR A 19 11.960 3.933 -10.951 1.00 1.42 C ATOM 247 CE2 TYR A 19 13.263 2.133 -10.063 1.00 42.21 C ATOM 248 CZ TYR A 19 12.724 2.801 -11.143 1.00 3.32 C ATOM 249 OH TYR A 19 12.951 2.337 -12.418 1.00 73.12 O ATOM 0 H TYR A 19 14.085 4.079 -5.587 1.00 22.42 H new ATOM 0 HA TYR A 19 13.182 5.998 -7.634 1.00 73.41 H new ATOM 0 HB2 TYR A 19 12.138 3.429 -6.460 1.00 3.53 H new ATOM 0 HB3 TYR A 19 10.984 4.589 -7.087 1.00 3.53 H new ATOM 0 HD1 TYR A 19 11.138 5.284 -9.523 1.00 3.30 H new ATOM 0 HD2 TYR A 19 13.456 2.077 -7.942 1.00 11.44 H new ATOM 0 HE1 TYR A 19 11.539 4.454 -11.798 1.00 1.42 H new ATOM 0 HE2 TYR A 19 13.862 1.247 -10.216 1.00 42.21 H new ATOM 0 HH TYR A 19 13.508 1.532 -12.379 1.00 73.12 H new ATOM 259 N GLY A 20 12.939 6.547 -4.620 1.00 24.42 N ATOM 260 CA GLY A 20 12.375 7.384 -3.578 1.00 3.52 C ATOM 261 C GLY A 20 11.407 6.631 -2.689 1.00 35.55 C ATOM 262 O GLY A 20 10.714 7.229 -1.866 1.00 13.44 O ATOM 0 H GLY A 20 13.875 6.191 -4.424 1.00 24.42 H new ATOM 0 HA2 GLY A 20 13.181 7.792 -2.968 1.00 3.52 H new ATOM 0 HA3 GLY A 20 11.861 8.230 -4.034 1.00 3.52 H new ATOM 266 N TYR A 21 11.356 5.314 -2.855 1.00 21.45 N ATOM 267 CA TYR A 21 10.462 4.477 -2.063 1.00 13.20 C ATOM 268 C TYR A 21 11.236 3.708 -0.997 1.00 63.34 C ATOM 269 O TYR A 21 12.318 3.180 -1.259 1.00 33.24 O ATOM 270 CB TYR A 21 9.709 3.500 -2.968 1.00 3.02 C ATOM 271 CG TYR A 21 9.041 4.163 -4.151 1.00 64.55 C ATOM 272 CD1 TYR A 21 8.349 5.358 -4.004 1.00 71.04 C ATOM 273 CD2 TYR A 21 9.104 3.593 -5.417 1.00 52.25 C ATOM 274 CE1 TYR A 21 7.737 5.966 -5.083 1.00 14.10 C ATOM 275 CE2 TYR A 21 8.496 4.195 -6.502 1.00 53.12 C ATOM 276 CZ TYR A 21 7.813 5.381 -6.330 1.00 11.13 C ATOM 277 OH TYR A 21 7.206 5.985 -7.407 1.00 35.40 O ATOM 0 H TYR A 21 11.923 4.803 -3.531 1.00 21.45 H new ATOM 0 HA TYR A 21 9.743 5.128 -1.565 1.00 13.20 H new ATOM 0 HB2 TYR A 21 10.405 2.744 -3.331 1.00 3.02 H new ATOM 0 HB3 TYR A 21 8.953 2.981 -2.379 1.00 3.02 H new ATOM 0 HD1 TYR A 21 8.288 5.820 -3.030 1.00 71.04 H new ATOM 0 HD2 TYR A 21 9.637 2.664 -5.555 1.00 52.25 H new ATOM 0 HE1 TYR A 21 7.202 6.895 -4.951 1.00 14.10 H new ATOM 0 HE2 TYR A 21 8.555 3.739 -7.479 1.00 53.12 H new ATOM 0 HH TYR A 21 7.355 5.445 -8.211 1.00 35.40 H new ATOM 287 N CYS A 22 10.675 3.648 0.205 1.00 35.23 N ATOM 288 CA CYS A 22 11.310 2.943 1.312 1.00 12.54 C ATOM 289 C CYS A 22 11.140 1.434 1.166 1.00 41.02 C ATOM 290 O CYS A 22 10.193 0.963 0.538 1.00 53.32 O ATOM 291 CB CYS A 22 10.719 3.407 2.645 1.00 0.04 C ATOM 292 SG CYS A 22 10.572 5.216 2.805 1.00 64.22 S ATOM 0 H CYS A 22 9.781 4.080 0.438 1.00 35.23 H new ATOM 0 HA CYS A 22 12.375 3.174 1.294 1.00 12.54 H new ATOM 0 HB2 CYS A 22 9.732 2.961 2.767 1.00 0.04 H new ATOM 0 HB3 CYS A 22 11.342 3.031 3.457 1.00 0.04 H new ATOM 297 N GLY A 23 12.066 0.680 1.751 1.00 42.22 N ATOM 298 CA GLY A 23 12.001 -0.768 1.674 1.00 3.50 C ATOM 299 C GLY A 23 13.222 -1.435 2.276 1.00 33.30 C ATOM 300 O GLY A 23 13.924 -0.840 3.093 1.00 11.20 O ATOM 0 H GLY A 23 12.860 1.046 2.277 1.00 42.22 H new ATOM 0 HA2 GLY A 23 11.108 -1.117 2.192 1.00 3.50 H new ATOM 0 HA3 GLY A 23 11.903 -1.069 0.631 1.00 3.50 H new ATOM 304 N SER A 24 13.474 -2.676 1.873 1.00 24.52 N ATOM 305 CA SER A 24 14.615 -3.428 2.383 1.00 64.14 C ATOM 306 C SER A 24 15.398 -4.068 1.240 1.00 4.21 C ATOM 307 O SER A 24 15.141 -3.797 0.068 1.00 34.40 O ATOM 308 CB SER A 24 14.147 -4.507 3.361 1.00 13.43 C ATOM 309 OG SER A 24 15.240 -5.060 4.072 1.00 24.40 O ATOM 0 H SER A 24 12.904 -3.182 1.195 1.00 24.52 H new ATOM 0 HA SER A 24 15.271 -2.733 2.907 1.00 64.14 H new ATOM 0 HB2 SER A 24 13.431 -4.080 4.063 1.00 13.43 H new ATOM 0 HB3 SER A 24 13.627 -5.295 2.816 1.00 13.43 H new ATOM 0 HG SER A 24 14.914 -5.746 4.692 1.00 24.40 H new ATOM 315 N GLY A 25 16.358 -4.919 1.592 1.00 54.11 N ATOM 316 CA GLY A 25 17.164 -5.584 0.586 1.00 65.42 C ATOM 317 C GLY A 25 18.430 -4.818 0.258 1.00 44.23 C ATOM 318 O GLY A 25 18.597 -3.700 0.744 1.00 20.41 O ATOM 0 H GLY A 25 16.591 -5.159 2.556 1.00 54.11 H new ATOM 0 HA2 GLY A 25 17.427 -6.582 0.937 1.00 65.42 H new ATOM 0 HA3 GLY A 25 16.574 -5.711 -0.322 1.00 65.42 H new ATOM 322 N PRO A 26 19.314 -5.437 -0.570 1.00 52.04 N ATOM 323 CA PRO A 26 20.561 -4.795 -0.950 1.00 14.53 C ATOM 324 C PRO A 26 20.317 -3.689 -1.979 1.00 71.44 C ATOM 325 O PRO A 26 21.106 -2.758 -2.136 1.00 62.44 O ATOM 326 CB PRO A 26 21.437 -5.918 -1.480 1.00 55.21 C ATOM 327 CG PRO A 26 20.492 -7.062 -1.811 1.00 41.14 C ATOM 328 CD PRO A 26 19.150 -6.760 -1.165 1.00 73.14 C ATOM 0 HA PRO A 26 21.046 -4.291 -0.114 1.00 14.53 H new ATOM 0 HB2 PRO A 26 21.989 -5.599 -2.364 1.00 55.21 H new ATOM 0 HB3 PRO A 26 22.174 -6.223 -0.737 1.00 55.21 H new ATOM 0 HG2 PRO A 26 20.381 -7.165 -2.890 1.00 41.14 H new ATOM 0 HG3 PRO A 26 20.891 -8.006 -1.439 1.00 41.14 H new ATOM 0 HD2 PRO A 26 18.346 -6.766 -1.901 1.00 73.14 H new ATOM 0 HD3 PRO A 26 18.897 -7.505 -0.410 1.00 73.14 H new ATOM 336 N ALA A 27 19.196 -3.814 -2.683 1.00 23.41 N ATOM 337 CA ALA A 27 18.821 -2.841 -3.701 1.00 70.42 C ATOM 338 C ALA A 27 18.203 -1.598 -3.071 1.00 33.00 C ATOM 339 O ALA A 27 17.888 -0.630 -3.764 1.00 34.30 O ATOM 340 CB ALA A 27 17.856 -3.466 -4.698 1.00 13.03 C ATOM 0 H ALA A 27 18.532 -4.580 -2.567 1.00 23.41 H new ATOM 0 HA ALA A 27 19.725 -2.537 -4.229 1.00 70.42 H new ATOM 0 HB1 ALA A 27 17.584 -2.728 -5.453 1.00 13.03 H new ATOM 0 HB2 ALA A 27 18.333 -4.319 -5.180 1.00 13.03 H new ATOM 0 HB3 ALA A 27 16.959 -3.799 -4.176 1.00 13.03 H new ATOM 346 N TYR A 28 18.031 -1.631 -1.754 1.00 42.02 N ATOM 347 CA TYR A 28 17.447 -0.508 -1.031 1.00 44.51 C ATOM 348 C TYR A 28 18.449 0.085 -0.044 1.00 71.05 C ATOM 349 O TYR A 28 18.539 1.303 0.111 1.00 0.21 O ATOM 350 CB TYR A 28 16.186 -0.952 -0.289 1.00 54.33 C ATOM 351 CG TYR A 28 14.988 -1.141 -1.192 1.00 74.31 C ATOM 352 CD1 TYR A 28 15.018 -2.057 -2.236 1.00 73.14 C ATOM 353 CD2 TYR A 28 13.825 -0.405 -1.000 1.00 31.13 C ATOM 354 CE1 TYR A 28 13.926 -2.233 -3.064 1.00 53.20 C ATOM 355 CE2 TYR A 28 12.727 -0.575 -1.822 1.00 25.35 C ATOM 356 CZ TYR A 28 12.783 -1.490 -2.852 1.00 50.15 C ATOM 357 OH TYR A 28 11.693 -1.663 -3.674 1.00 35.12 O ATOM 0 H TYR A 28 18.288 -2.424 -1.166 1.00 42.02 H new ATOM 0 HA TYR A 28 17.182 0.260 -1.757 1.00 44.51 H new ATOM 0 HB2 TYR A 28 16.391 -1.888 0.230 1.00 54.33 H new ATOM 0 HB3 TYR A 28 15.943 -0.211 0.473 1.00 54.33 H new ATOM 0 HD1 TYR A 28 15.910 -2.642 -2.403 1.00 73.14 H new ATOM 0 HD2 TYR A 28 13.778 0.313 -0.194 1.00 31.13 H new ATOM 0 HE1 TYR A 28 13.967 -2.948 -3.872 1.00 53.20 H new ATOM 0 HE2 TYR A 28 11.831 0.005 -1.659 1.00 25.35 H new ATOM 0 HH TYR A 28 10.970 -1.065 -3.389 1.00 35.12 H new ATOM 367 N CYS A 29 19.201 -0.786 0.620 1.00 72.10 N ATOM 368 CA CYS A 29 20.197 -0.352 1.592 1.00 71.10 C ATOM 369 C CYS A 29 21.576 -0.248 0.948 1.00 43.13 C ATOM 370 O CYS A 29 22.438 0.494 1.417 1.00 11.21 O ATOM 371 CB CYS A 29 20.245 -1.324 2.772 1.00 25.24 C ATOM 372 SG CYS A 29 18.795 -1.233 3.871 1.00 2.20 S ATOM 0 H CYS A 29 19.139 -1.797 0.503 1.00 72.10 H new ATOM 0 HA CYS A 29 19.909 0.635 1.954 1.00 71.10 H new ATOM 0 HB2 CYS A 29 20.333 -2.340 2.388 1.00 25.24 H new ATOM 0 HB3 CYS A 29 21.143 -1.125 3.356 1.00 25.24 H new ATOM 377 N GLY A 30 21.777 -0.998 -0.132 1.00 5.41 N ATOM 378 CA GLY A 30 23.053 -0.975 -0.823 1.00 62.34 C ATOM 379 C GLY A 30 24.094 -1.846 -0.148 1.00 41.01 C ATOM 380 O GLY A 30 25.263 -1.472 -0.060 1.00 3.44 O ATOM 0 H GLY A 30 21.079 -1.620 -0.540 1.00 5.41 H new ATOM 0 HA2 GLY A 30 22.913 -1.312 -1.850 1.00 62.34 H new ATOM 0 HA3 GLY A 30 23.418 0.051 -0.871 1.00 62.34 H new TER 384 GLY A 30