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= -0.0202 K(o=-0.02,f=-1.6!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.11 USER MOD Single : A 17 SER OG : rot 180:sc= 0.331 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= 0.101 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.737 5.367 4.597 1.00 32.14 N ATOM 2 CA ALA A 1 6.115 4.951 4.827 1.00 11.34 C ATOM 3 C ALA A 1 6.574 3.959 3.765 1.00 75.44 C ATOM 4 O ALA A 1 7.650 4.106 3.187 1.00 3.25 O ATOM 5 CB ALA A 1 6.259 4.345 6.216 1.00 54.24 C ATOM 0 H1 ALA A 1 4.450 6.042 5.334 1.00 32.14 H new ATOM 0 H2 ALA A 1 4.662 5.821 3.664 1.00 32.14 H new ATOM 0 H3 ALA A 1 4.113 4.535 4.628 1.00 32.14 H new ATOM 0 HA ALA A 1 6.751 5.834 4.760 1.00 11.34 H new ATOM 0 HB1 ALA A 1 7.293 4.039 6.374 1.00 54.24 H new ATOM 0 HB2 ALA A 1 5.981 5.085 6.966 1.00 54.24 H new ATOM 0 HB3 ALA A 1 5.606 3.477 6.304 1.00 54.24 H new ATOM 11 N ALA A 2 5.750 2.947 3.512 1.00 73.14 N ATOM 12 CA ALA A 2 6.071 1.931 2.517 1.00 33.32 C ATOM 13 C ALA A 2 6.126 2.531 1.117 1.00 44.44 C ATOM 14 O ALA A 2 6.804 2.008 0.233 1.00 50.51 O ATOM 15 CB ALA A 2 5.052 0.801 2.569 1.00 5.30 C ATOM 0 H ALA A 2 4.855 2.809 3.982 1.00 73.14 H new ATOM 0 HA ALA A 2 7.057 1.529 2.750 1.00 33.32 H new ATOM 0 HB1 ALA A 2 5.304 0.049 1.821 1.00 5.30 H new ATOM 0 HB2 ALA A 2 5.064 0.346 3.559 1.00 5.30 H new ATOM 0 HB3 ALA A 2 4.058 1.198 2.364 1.00 5.30 H new ATOM 21 N GLY A 3 5.408 3.633 0.921 1.00 3.20 N ATOM 22 CA GLY A 3 5.389 4.286 -0.375 1.00 5.11 C ATOM 23 C GLY A 3 6.623 5.133 -0.615 1.00 65.25 C ATOM 24 O GLY A 3 7.746 4.686 -0.380 1.00 34.23 O ATOM 0 H GLY A 3 4.839 4.085 1.637 1.00 3.20 H new ATOM 0 HA2 GLY A 3 5.312 3.531 -1.158 1.00 5.11 H new ATOM 0 HA3 GLY A 3 4.501 4.914 -0.449 1.00 5.11 H new ATOM 28 N GLN A 4 6.416 6.358 -1.088 1.00 31.25 N ATOM 29 CA GLN A 4 7.522 7.268 -1.362 1.00 73.44 C ATOM 30 C GLN A 4 8.161 7.755 -0.066 1.00 72.11 C ATOM 31 O GLN A 4 7.475 7.970 0.934 1.00 62.11 O ATOM 32 CB GLN A 4 7.035 8.462 -2.185 1.00 60.32 C ATOM 33 CG GLN A 4 8.080 9.554 -2.349 1.00 73.34 C ATOM 34 CD GLN A 4 7.715 10.552 -3.430 1.00 41.41 C ATOM 35 OE1 GLN A 4 6.848 10.293 -4.265 1.00 33.35 O ATOM 36 NE2 GLN A 4 8.377 11.703 -3.421 1.00 2.54 N ATOM 0 H GLN A 4 5.493 6.743 -1.289 1.00 31.25 H new ATOM 0 HA GLN A 4 8.274 6.724 -1.933 1.00 73.44 H new ATOM 0 HB2 GLN A 4 6.729 8.112 -3.171 1.00 60.32 H new ATOM 0 HB3 GLN A 4 6.151 8.885 -1.708 1.00 60.32 H new ATOM 0 HG2 GLN A 4 8.203 10.079 -1.402 1.00 73.34 H new ATOM 0 HG3 GLN A 4 9.041 9.099 -2.589 1.00 73.34 H new ATOM 0 HE21 GLN A 4 9.088 11.877 -2.711 1.00 2.54 H new ATOM 0 HE22 GLN A 4 8.174 12.413 -4.124 1.00 2.54 H new ATOM 45 N CYS A 5 9.478 7.927 -0.090 1.00 62.10 N ATOM 46 CA CYS A 5 10.211 8.388 1.083 1.00 60.01 C ATOM 47 C CYS A 5 9.854 9.834 1.414 1.00 55.11 C ATOM 48 O CYS A 5 9.059 10.464 0.715 1.00 64.11 O ATOM 49 CB CYS A 5 11.718 8.264 0.850 1.00 41.23 C ATOM 50 SG CYS A 5 12.252 6.613 0.295 1.00 15.10 S ATOM 0 H CYS A 5 10.060 7.754 -0.910 1.00 62.10 H new ATOM 0 HA CYS A 5 9.928 7.760 1.927 1.00 60.01 H new ATOM 0 HB2 CYS A 5 12.022 9.001 0.107 1.00 41.23 H new ATOM 0 HB3 CYS A 5 12.239 8.511 1.775 1.00 41.23 H new ATOM 55 N TYR A 6 10.445 10.354 2.484 1.00 63.34 N ATOM 56 CA TYR A 6 10.188 11.724 2.909 1.00 1.41 C ATOM 57 C TYR A 6 11.494 12.463 3.185 1.00 41.44 C ATOM 58 O TYR A 6 12.248 12.098 4.087 1.00 44.55 O ATOM 59 CB TYR A 6 9.309 11.736 4.161 1.00 71.33 C ATOM 60 CG TYR A 6 8.545 13.026 4.352 1.00 10.35 C ATOM 61 CD1 TYR A 6 7.421 13.311 3.587 1.00 41.44 C ATOM 62 CD2 TYR A 6 8.947 13.961 5.298 1.00 3.04 C ATOM 63 CE1 TYR A 6 6.720 14.490 3.758 1.00 63.43 C ATOM 64 CE2 TYR A 6 8.252 15.141 5.477 1.00 13.03 C ATOM 65 CZ TYR A 6 7.139 15.401 4.705 1.00 61.14 C ATOM 66 OH TYR A 6 6.444 16.576 4.879 1.00 64.22 O ATOM 0 H TYR A 6 11.106 9.847 3.073 1.00 63.34 H new ATOM 0 HA TYR A 6 9.665 12.236 2.101 1.00 1.41 H new ATOM 0 HB2 TYR A 6 8.601 10.909 4.106 1.00 71.33 H new ATOM 0 HB3 TYR A 6 9.935 11.561 5.036 1.00 71.33 H new ATOM 0 HD1 TYR A 6 7.089 12.599 2.846 1.00 41.44 H new ATOM 0 HD2 TYR A 6 9.818 13.761 5.904 1.00 3.04 H new ATOM 0 HE1 TYR A 6 5.849 14.697 3.154 1.00 63.43 H new ATOM 0 HE2 TYR A 6 8.578 15.856 6.217 1.00 13.03 H new ATOM 0 HH TYR A 6 6.869 17.106 5.585 1.00 64.22 H new ATOM 76 N ARG A 7 11.754 13.505 2.401 1.00 74.00 N ATOM 77 CA ARG A 7 12.968 14.296 2.559 1.00 50.11 C ATOM 78 C ARG A 7 14.194 13.394 2.668 1.00 40.23 C ATOM 79 O ARG A 7 15.150 13.711 3.375 1.00 54.13 O ATOM 80 CB ARG A 7 12.865 15.186 3.799 1.00 53.11 C ATOM 81 CG ARG A 7 13.813 16.374 3.777 1.00 62.41 C ATOM 82 CD ARG A 7 14.248 16.765 5.180 1.00 23.05 C ATOM 83 NE ARG A 7 14.905 18.069 5.206 1.00 14.33 N ATOM 84 CZ ARG A 7 15.403 18.620 6.308 1.00 72.31 C ATOM 85 NH1 ARG A 7 15.320 17.982 7.467 1.00 20.13 N ATOM 86 NH2 ARG A 7 15.986 19.810 6.251 1.00 53.41 N ATOM 0 H ARG A 7 11.140 13.821 1.650 1.00 74.00 H new ATOM 0 HA ARG A 7 13.078 14.926 1.676 1.00 50.11 H new ATOM 0 HB2 ARG A 7 11.842 15.550 3.890 1.00 53.11 H new ATOM 0 HB3 ARG A 7 13.070 14.585 4.685 1.00 53.11 H new ATOM 0 HG2 ARG A 7 14.690 16.130 3.178 1.00 62.41 H new ATOM 0 HG3 ARG A 7 13.325 17.222 3.297 1.00 62.41 H new ATOM 0 HD2 ARG A 7 13.378 16.784 5.837 1.00 23.05 H new ATOM 0 HD3 ARG A 7 14.928 16.009 5.573 1.00 23.05 H new ATOM 0 HE ARG A 7 14.986 18.585 4.330 1.00 14.33 H new ATOM 0 HH11 ARG A 7 14.873 17.066 7.514 1.00 20.13 H new ATOM 0 HH12 ARG A 7 15.703 18.407 8.312 1.00 20.13 H new ATOM 0 HH21 ARG A 7 16.052 20.303 5.361 1.00 53.41 H new ATOM 0 HH22 ARG A 7 16.368 20.232 7.098 1.00 53.41 H new ATOM 100 N GLY A 8 14.159 12.268 1.962 1.00 75.11 N ATOM 101 CA GLY A 8 15.272 11.337 1.993 1.00 13.35 C ATOM 102 C GLY A 8 15.324 10.539 3.281 1.00 75.22 C ATOM 103 O GLY A 8 16.404 10.228 3.783 1.00 34.40 O ATOM 0 H GLY A 8 13.379 11.984 1.369 1.00 75.11 H new ATOM 0 HA2 GLY A 8 15.193 10.653 1.148 1.00 13.35 H new ATOM 0 HA3 GLY A 8 16.205 11.887 1.872 1.00 13.35 H new ATOM 107 N ARG A 9 14.154 10.208 3.817 1.00 34.54 N ATOM 108 CA ARG A 9 14.070 9.443 5.056 1.00 42.01 C ATOM 109 C ARG A 9 12.869 8.502 5.034 1.00 1.12 C ATOM 110 O ARG A 9 11.768 8.892 4.643 1.00 4.04 O ATOM 111 CB ARG A 9 13.971 10.386 6.257 1.00 64.24 C ATOM 112 CG ARG A 9 15.279 11.084 6.592 1.00 23.54 C ATOM 113 CD ARG A 9 15.313 11.536 8.044 1.00 55.33 C ATOM 114 NE ARG A 9 16.163 10.679 8.865 1.00 33.23 N ATOM 115 CZ ARG A 9 17.488 10.653 8.774 1.00 54.21 C ATOM 116 NH1 ARG A 9 18.111 11.434 7.902 1.00 75.00 N ATOM 117 NH2 ARG A 9 18.192 9.846 9.556 1.00 24.32 N ATOM 0 H ARG A 9 13.251 10.457 3.413 1.00 34.54 H new ATOM 0 HA ARG A 9 14.977 8.845 5.146 1.00 42.01 H new ATOM 0 HB2 ARG A 9 13.209 11.138 6.056 1.00 64.24 H new ATOM 0 HB3 ARG A 9 13.638 9.820 7.127 1.00 64.24 H new ATOM 0 HG2 ARG A 9 16.113 10.408 6.400 1.00 23.54 H new ATOM 0 HG3 ARG A 9 15.411 11.946 5.938 1.00 23.54 H new ATOM 0 HD2 ARG A 9 15.676 12.562 8.095 1.00 55.33 H new ATOM 0 HD3 ARG A 9 14.300 11.535 8.447 1.00 55.33 H new ATOM 0 HE ARG A 9 15.715 10.066 9.546 1.00 33.23 H new ATOM 0 HH11 ARG A 9 17.573 12.056 7.299 1.00 75.00 H new ATOM 0 HH12 ARG A 9 19.128 11.412 7.834 1.00 75.00 H new ATOM 0 HH21 ARG A 9 17.716 9.244 10.228 1.00 24.32 H new ATOM 0 HH22 ARG A 9 19.209 9.827 9.485 1.00 24.32 H new ATOM 131 N CYS A 10 13.088 7.261 5.456 1.00 4.31 N ATOM 132 CA CYS A 10 12.026 6.264 5.485 1.00 74.23 C ATOM 133 C CYS A 10 11.665 5.895 6.921 1.00 74.54 C ATOM 134 O CYS A 10 12.180 6.481 7.872 1.00 44.32 O ATOM 135 CB CYS A 10 12.452 5.011 4.716 1.00 3.43 C ATOM 136 SG CYS A 10 12.499 5.228 2.908 1.00 5.42 S ATOM 0 H CYS A 10 13.993 6.922 5.783 1.00 4.31 H new ATOM 0 HA CYS A 10 11.146 6.694 5.007 1.00 74.23 H new ATOM 0 HB2 CYS A 10 13.440 4.705 5.060 1.00 3.43 H new ATOM 0 HB3 CYS A 10 11.765 4.199 4.956 1.00 3.43 H new ATOM 141 N SER A 11 10.775 4.918 7.069 1.00 63.11 N ATOM 142 CA SER A 11 10.342 4.472 8.388 1.00 1.20 C ATOM 143 C SER A 11 11.504 3.858 9.163 1.00 43.42 C ATOM 144 O SER A 11 12.496 3.426 8.577 1.00 2.31 O ATOM 145 CB SER A 11 9.207 3.455 8.259 1.00 72.14 C ATOM 146 OG SER A 11 9.172 2.585 9.376 1.00 20.53 O ATOM 0 H SER A 11 10.340 4.421 6.292 1.00 63.11 H new ATOM 0 HA SER A 11 9.981 5.341 8.937 1.00 1.20 H new ATOM 0 HB2 SER A 11 8.255 3.978 8.171 1.00 72.14 H new ATOM 0 HB3 SER A 11 9.337 2.874 7.346 1.00 72.14 H new ATOM 0 HG SER A 11 8.437 1.946 9.270 1.00 20.53 H new ATOM 152 N GLY A 12 11.373 3.824 10.486 1.00 62.05 N ATOM 153 CA GLY A 12 12.419 3.262 11.320 1.00 32.12 C ATOM 154 C GLY A 12 12.653 1.790 11.043 1.00 5.22 C ATOM 155 O GLY A 12 11.982 0.930 11.611 1.00 61.30 O ATOM 0 H GLY A 12 10.562 4.175 10.994 1.00 62.05 H new ATOM 0 HA2 GLY A 12 13.346 3.811 11.155 1.00 32.12 H new ATOM 0 HA3 GLY A 12 12.153 3.393 12.369 1.00 32.12 H new ATOM 159 N GLY A 13 13.609 1.500 10.166 1.00 62.44 N ATOM 160 CA GLY A 13 13.912 0.121 9.828 1.00 2.01 C ATOM 161 C GLY A 13 13.930 -0.119 8.332 1.00 62.04 C ATOM 162 O GLY A 13 14.505 -1.101 7.860 1.00 40.15 O ATOM 0 H GLY A 13 14.179 2.195 9.684 1.00 62.44 H new ATOM 0 HA2 GLY A 13 14.881 -0.148 10.248 1.00 2.01 H new ATOM 0 HA3 GLY A 13 13.172 -0.534 10.289 1.00 2.01 H new ATOM 166 N LEU A 14 13.298 0.778 7.583 1.00 65.14 N ATOM 167 CA LEU A 14 13.242 0.658 6.130 1.00 45.43 C ATOM 168 C LEU A 14 14.364 1.457 5.474 1.00 3.30 C ATOM 169 O LEU A 14 15.100 2.181 6.146 1.00 63.24 O ATOM 170 CB LEU A 14 11.887 1.141 5.611 1.00 72.55 C ATOM 171 CG LEU A 14 10.705 0.198 5.844 1.00 42.44 C ATOM 172 CD1 LEU A 14 9.416 0.821 5.329 1.00 5.15 C ATOM 173 CD2 LEU A 14 10.954 -1.145 5.174 1.00 24.44 C ATOM 0 H LEU A 14 12.817 1.596 7.957 1.00 65.14 H new ATOM 0 HA LEU A 14 13.370 -0.393 5.872 1.00 45.43 H new ATOM 0 HB2 LEU A 14 11.661 2.098 6.081 1.00 72.55 H new ATOM 0 HB3 LEU A 14 11.975 1.324 4.540 1.00 72.55 H new ATOM 0 HG LEU A 14 10.602 0.033 6.917 1.00 42.44 H new ATOM 0 HD11 LEU A 14 8.586 0.136 5.503 1.00 5.15 H new ATOM 0 HD12 LEU A 14 9.230 1.758 5.854 1.00 5.15 H new ATOM 0 HD13 LEU A 14 9.508 1.016 4.260 1.00 5.15 H new ATOM 0 HD21 LEU A 14 10.103 -1.803 5.350 1.00 24.44 H new ATOM 0 HD22 LEU A 14 11.083 -0.998 4.102 1.00 24.44 H new ATOM 0 HD23 LEU A 14 11.854 -1.597 5.589 1.00 24.44 H new ATOM 185 N CYS A 15 14.488 1.323 4.158 1.00 50.12 N ATOM 186 CA CYS A 15 15.518 2.033 3.410 1.00 43.13 C ATOM 187 C CYS A 15 14.940 2.652 2.141 1.00 52.24 C ATOM 188 O CYS A 15 14.050 2.082 1.509 1.00 53.54 O ATOM 189 CB CYS A 15 16.663 1.084 3.051 1.00 23.21 C ATOM 190 SG CYS A 15 17.552 0.413 4.493 1.00 42.02 S ATOM 0 H CYS A 15 13.887 0.728 3.587 1.00 50.12 H new ATOM 0 HA CYS A 15 15.903 2.834 4.041 1.00 43.13 H new ATOM 0 HB2 CYS A 15 16.264 0.256 2.466 1.00 23.21 H new ATOM 0 HB3 CYS A 15 17.372 1.612 2.414 1.00 23.21 H new ATOM 195 N CYS A 16 15.452 3.822 1.773 1.00 30.11 N ATOM 196 CA CYS A 16 14.988 4.520 0.580 1.00 34.33 C ATOM 197 C CYS A 16 15.631 3.938 -0.675 1.00 45.52 C ATOM 198 O CYS A 16 16.855 3.837 -0.768 1.00 53.52 O ATOM 199 CB CYS A 16 15.302 6.014 0.683 1.00 71.50 C ATOM 200 SG CYS A 16 14.209 7.074 -0.318 1.00 24.34 S ATOM 0 H CYS A 16 16.189 4.307 2.285 1.00 30.11 H new ATOM 0 HA CYS A 16 13.908 4.387 0.508 1.00 34.33 H new ATOM 0 HB2 CYS A 16 15.229 6.319 1.727 1.00 71.50 H new ATOM 0 HB3 CYS A 16 16.334 6.180 0.374 1.00 71.50 H new ATOM 205 N SER A 17 14.799 3.558 -1.639 1.00 14.12 N ATOM 206 CA SER A 17 15.286 2.984 -2.887 1.00 74.35 C ATOM 207 C SER A 17 15.715 4.079 -3.858 1.00 51.45 C ATOM 208 O SER A 17 15.461 5.262 -3.630 1.00 40.33 O ATOM 209 CB SER A 17 14.204 2.113 -3.529 1.00 54.02 C ATOM 210 OG SER A 17 13.259 2.906 -4.228 1.00 64.42 O ATOM 0 H SER A 17 13.784 3.637 -1.579 1.00 14.12 H new ATOM 0 HA SER A 17 16.153 2.365 -2.659 1.00 74.35 H new ATOM 0 HB2 SER A 17 14.665 1.402 -4.215 1.00 54.02 H new ATOM 0 HB3 SER A 17 13.697 1.531 -2.759 1.00 54.02 H new ATOM 0 HG SER A 17 12.579 2.326 -4.630 1.00 64.42 H new ATOM 216 N LYS A 18 16.368 3.677 -4.944 1.00 34.14 N ATOM 217 CA LYS A 18 16.832 4.622 -5.952 1.00 24.01 C ATOM 218 C LYS A 18 15.657 5.227 -6.713 1.00 3.40 C ATOM 219 O LYS A 18 15.825 6.175 -7.481 1.00 13.22 O ATOM 220 CB LYS A 18 17.784 3.929 -6.930 1.00 3.14 C ATOM 221 CG LYS A 18 18.788 4.871 -7.572 1.00 54.14 C ATOM 222 CD LYS A 18 20.126 4.189 -7.801 1.00 20.03 C ATOM 223 CE LYS A 18 20.584 4.329 -9.244 1.00 41.43 C ATOM 224 NZ LYS A 18 21.417 5.547 -9.446 1.00 52.30 N ATOM 0 H LYS A 18 16.588 2.702 -5.148 1.00 34.14 H new ATOM 0 HA LYS A 18 17.364 5.425 -5.443 1.00 24.01 H new ATOM 0 HB2 LYS A 18 18.323 3.141 -6.403 1.00 3.14 H new ATOM 0 HB3 LYS A 18 17.199 3.446 -7.713 1.00 3.14 H new ATOM 0 HG2 LYS A 18 18.394 5.230 -8.523 1.00 54.14 H new ATOM 0 HG3 LYS A 18 18.928 5.744 -6.935 1.00 54.14 H new ATOM 0 HD2 LYS A 18 20.874 4.622 -7.137 1.00 20.03 H new ATOM 0 HD3 LYS A 18 20.046 3.133 -7.545 1.00 20.03 H new ATOM 0 HE2 LYS A 18 21.156 3.446 -9.531 1.00 41.43 H new ATOM 0 HE3 LYS A 18 19.714 4.372 -9.899 1.00 41.43 H new ATOM 0 HZ1 LYS A 18 21.709 5.606 -10.442 1.00 52.30 H new ATOM 0 HZ2 LYS A 18 20.863 6.391 -9.197 1.00 52.30 H new ATOM 0 HZ3 LYS A 18 22.261 5.495 -8.840 1.00 52.30 H new ATOM 238 N TYR A 19 14.469 4.675 -6.494 1.00 2.30 N ATOM 239 CA TYR A 19 13.266 5.161 -7.160 1.00 64.41 C ATOM 240 C TYR A 19 12.461 6.068 -6.236 1.00 55.50 C ATOM 241 O TYR A 19 11.379 6.534 -6.593 1.00 3.42 O ATOM 242 CB TYR A 19 12.402 3.985 -7.619 1.00 23.34 C ATOM 243 CG TYR A 19 12.744 3.487 -9.005 1.00 33.21 C ATOM 244 CD1 TYR A 19 12.549 4.292 -10.121 1.00 23.23 C ATOM 245 CD2 TYR A 19 13.259 2.211 -9.199 1.00 44.52 C ATOM 246 CE1 TYR A 19 12.859 3.841 -11.389 1.00 40.14 C ATOM 247 CE2 TYR A 19 13.573 1.753 -10.464 1.00 24.01 C ATOM 248 CZ TYR A 19 13.371 2.571 -11.556 1.00 2.33 C ATOM 249 OH TYR A 19 13.681 2.118 -12.817 1.00 63.34 O ATOM 0 H TYR A 19 14.313 3.891 -5.861 1.00 2.30 H new ATOM 0 HA TYR A 19 13.572 5.740 -8.031 1.00 64.41 H new ATOM 0 HB2 TYR A 19 12.513 3.165 -6.910 1.00 23.34 H new ATOM 0 HB3 TYR A 19 11.354 4.285 -7.598 1.00 23.34 H new ATOM 0 HD1 TYR A 19 12.148 5.287 -9.995 1.00 23.23 H new ATOM 0 HD2 TYR A 19 13.416 1.567 -8.347 1.00 44.52 H new ATOM 0 HE1 TYR A 19 12.701 4.479 -12.246 1.00 40.14 H new ATOM 0 HE2 TYR A 19 13.975 0.759 -10.597 1.00 24.01 H new ATOM 0 HH TYR A 19 14.032 1.205 -12.759 1.00 63.34 H new ATOM 259 N GLY A 20 12.997 6.316 -5.045 1.00 30.13 N ATOM 260 CA GLY A 20 12.316 7.167 -4.087 1.00 10.21 C ATOM 261 C GLY A 20 11.290 6.411 -3.266 1.00 53.44 C ATOM 262 O GLY A 20 10.497 7.015 -2.543 1.00 20.54 O ATOM 0 H GLY A 20 13.891 5.943 -4.726 1.00 30.13 H new ATOM 0 HA2 GLY A 20 13.051 7.617 -3.419 1.00 10.21 H new ATOM 0 HA3 GLY A 20 11.824 7.983 -4.616 1.00 10.21 H new ATOM 266 N TYR A 21 11.302 5.088 -3.380 1.00 5.02 N ATOM 267 CA TYR A 21 10.363 4.249 -2.645 1.00 71.15 C ATOM 268 C TYR A 21 11.071 3.485 -1.531 1.00 11.14 C ATOM 269 O TYR A 21 12.154 2.933 -1.730 1.00 54.41 O ATOM 270 CB TYR A 21 9.675 3.266 -3.595 1.00 13.54 C ATOM 271 CG TYR A 21 8.888 3.939 -4.697 1.00 3.41 C ATOM 272 CD1 TYR A 21 7.857 4.822 -4.401 1.00 52.44 C ATOM 273 CD2 TYR A 21 9.176 3.692 -6.033 1.00 72.23 C ATOM 274 CE1 TYR A 21 7.135 5.439 -5.405 1.00 41.20 C ATOM 275 CE2 TYR A 21 8.460 4.305 -7.043 1.00 44.24 C ATOM 276 CZ TYR A 21 7.441 5.178 -6.724 1.00 71.33 C ATOM 277 OH TYR A 21 6.725 5.790 -7.728 1.00 30.44 O ATOM 0 H TYR A 21 11.952 4.573 -3.974 1.00 5.02 H new ATOM 0 HA TYR A 21 9.611 4.897 -2.195 1.00 71.15 H new ATOM 0 HB2 TYR A 21 10.429 2.618 -4.042 1.00 13.54 H new ATOM 0 HB3 TYR A 21 9.005 2.627 -3.020 1.00 13.54 H new ATOM 0 HD1 TYR A 21 7.616 5.030 -3.369 1.00 52.44 H new ATOM 0 HD2 TYR A 21 9.973 3.009 -6.287 1.00 72.23 H new ATOM 0 HE1 TYR A 21 6.336 6.122 -5.158 1.00 41.20 H new ATOM 0 HE2 TYR A 21 8.697 4.102 -8.077 1.00 44.24 H new ATOM 0 HH TYR A 21 7.068 5.499 -8.599 1.00 30.44 H new ATOM 287 N CYS A 22 10.451 3.457 -0.356 1.00 31.13 N ATOM 288 CA CYS A 22 11.019 2.761 0.793 1.00 40.42 C ATOM 289 C CYS A 22 10.832 1.253 0.662 1.00 35.44 C ATOM 290 O CYS A 22 9.941 0.786 -0.046 1.00 52.14 O ATOM 291 CB CYS A 22 10.371 3.257 2.087 1.00 21.02 C ATOM 292 SG CYS A 22 10.471 5.060 2.326 1.00 52.24 S ATOM 0 H CYS A 22 9.555 3.908 -0.174 1.00 31.13 H new ATOM 0 HA CYS A 22 12.087 2.975 0.825 1.00 40.42 H new ATOM 0 HB2 CYS A 22 9.323 2.958 2.093 1.00 21.02 H new ATOM 0 HB3 CYS A 22 10.849 2.762 2.933 1.00 21.02 H new ATOM 297 N GLY A 23 11.678 0.495 1.353 1.00 63.44 N ATOM 298 CA GLY A 23 11.589 -0.953 1.301 1.00 45.01 C ATOM 299 C GLY A 23 12.738 -1.630 2.022 1.00 34.44 C ATOM 300 O GLY A 23 13.355 -1.042 2.910 1.00 21.42 O ATOM 0 H GLY A 23 12.423 0.858 1.948 1.00 63.44 H new ATOM 0 HA2 GLY A 23 10.646 -1.272 1.746 1.00 45.01 H new ATOM 0 HA3 GLY A 23 11.576 -1.276 0.260 1.00 45.01 H new ATOM 304 N SER A 24 13.024 -2.871 1.642 1.00 73.50 N ATOM 305 CA SER A 24 14.102 -3.632 2.263 1.00 51.02 C ATOM 306 C SER A 24 15.003 -4.261 1.204 1.00 13.32 C ATOM 307 O SER A 24 14.871 -3.978 0.014 1.00 64.40 O ATOM 308 CB SER A 24 13.529 -4.720 3.173 1.00 74.24 C ATOM 309 OG SER A 24 14.540 -5.290 3.986 1.00 73.24 O ATOM 0 H SER A 24 12.524 -3.371 0.907 1.00 73.50 H new ATOM 0 HA SER A 24 14.700 -2.945 2.862 1.00 51.02 H new ATOM 0 HB2 SER A 24 12.747 -4.297 3.803 1.00 74.24 H new ATOM 0 HB3 SER A 24 13.064 -5.498 2.567 1.00 74.24 H new ATOM 0 HG SER A 24 14.148 -5.981 4.559 1.00 73.24 H new ATOM 315 N GLY A 25 15.919 -5.116 1.648 1.00 43.21 N ATOM 316 CA GLY A 25 16.829 -5.772 0.727 1.00 3.32 C ATOM 317 C GLY A 25 18.100 -4.976 0.503 1.00 61.32 C ATOM 318 O GLY A 25 18.195 -3.850 0.988 1.00 42.03 O ATOM 0 H GLY A 25 16.047 -5.366 2.629 1.00 43.21 H new ATOM 0 HA2 GLY A 25 17.085 -6.758 1.114 1.00 3.32 H new ATOM 0 HA3 GLY A 25 16.327 -5.925 -0.228 1.00 3.32 H new ATOM 322 N PRO A 26 19.069 -5.581 -0.236 1.00 33.33 N ATOM 323 CA PRO A 26 20.328 -4.911 -0.511 1.00 61.02 C ATOM 324 C PRO A 26 20.150 -3.823 -1.573 1.00 33.55 C ATOM 325 O PRO A 26 20.937 -2.884 -1.683 1.00 12.05 O ATOM 326 CB PRO A 26 21.275 -6.017 -0.947 1.00 41.04 C ATOM 327 CG PRO A 26 20.392 -7.188 -1.346 1.00 64.44 C ATOM 328 CD PRO A 26 18.991 -6.914 -0.826 1.00 31.41 C ATOM 0 HA PRO A 26 20.724 -4.386 0.358 1.00 61.02 H new ATOM 0 HB2 PRO A 26 21.895 -5.693 -1.783 1.00 41.04 H new ATOM 0 HB3 PRO A 26 21.950 -6.295 -0.138 1.00 41.04 H new ATOM 0 HG2 PRO A 26 20.381 -7.306 -2.430 1.00 64.44 H new ATOM 0 HG3 PRO A 26 20.779 -8.118 -0.929 1.00 64.44 H new ATOM 0 HD2 PRO A 26 18.256 -6.949 -1.630 1.00 31.41 H new ATOM 0 HD3 PRO A 26 18.690 -7.657 -0.087 1.00 31.41 H new ATOM 336 N ALA A 27 19.088 -3.974 -2.357 1.00 52.55 N ATOM 337 CA ALA A 27 18.779 -3.020 -3.416 1.00 1.35 C ATOM 338 C ALA A 27 18.113 -1.770 -2.851 1.00 13.24 C ATOM 339 O ALA A 27 17.854 -0.810 -3.577 1.00 44.02 O ATOM 340 CB ALA A 27 17.888 -3.666 -4.466 1.00 21.53 C ATOM 0 H ALA A 27 18.427 -4.747 -2.279 1.00 52.55 H new ATOM 0 HA ALA A 27 19.716 -2.721 -3.886 1.00 1.35 H new ATOM 0 HB1 ALA A 27 17.666 -2.942 -5.250 1.00 21.53 H new ATOM 0 HB2 ALA A 27 18.401 -4.525 -4.900 1.00 21.53 H new ATOM 0 HB3 ALA A 27 16.958 -3.995 -4.002 1.00 21.53 H new ATOM 346 N TYR A 28 17.836 -1.788 -1.552 1.00 22.54 N ATOM 347 CA TYR A 28 17.197 -0.657 -0.890 1.00 34.40 C ATOM 348 C TYR A 28 18.107 -0.067 0.182 1.00 24.44 C ATOM 349 O TYR A 28 18.191 1.151 0.341 1.00 24.21 O ATOM 350 CB TYR A 28 15.869 -1.089 -0.266 1.00 35.11 C ATOM 351 CG TYR A 28 14.761 -1.287 -1.276 1.00 11.01 C ATOM 352 CD1 TYR A 28 14.879 -2.230 -2.290 1.00 42.51 C ATOM 353 CD2 TYR A 28 13.597 -0.531 -1.217 1.00 33.11 C ATOM 354 CE1 TYR A 28 13.870 -2.413 -3.216 1.00 22.44 C ATOM 355 CE2 TYR A 28 12.582 -0.709 -2.137 1.00 71.31 C ATOM 356 CZ TYR A 28 12.723 -1.651 -3.135 1.00 24.34 C ATOM 357 OH TYR A 28 11.715 -1.831 -4.054 1.00 45.21 O ATOM 0 H TYR A 28 18.044 -2.574 -0.936 1.00 22.54 H new ATOM 0 HA TYR A 28 17.006 0.110 -1.641 1.00 34.40 H new ATOM 0 HB2 TYR A 28 16.020 -2.019 0.282 1.00 35.11 H new ATOM 0 HB3 TYR A 28 15.557 -0.338 0.460 1.00 35.11 H new ATOM 0 HD1 TYR A 28 15.775 -2.830 -2.355 1.00 42.51 H new ATOM 0 HD2 TYR A 28 13.484 0.209 -0.438 1.00 33.11 H new ATOM 0 HE1 TYR A 28 13.979 -3.149 -3.999 1.00 22.44 H new ATOM 0 HE2 TYR A 28 11.683 -0.114 -2.075 1.00 71.31 H new ATOM 0 HH TYR A 28 10.978 -1.217 -3.855 1.00 45.21 H new ATOM 367 N CYS A 29 18.789 -0.941 0.916 1.00 11.44 N ATOM 368 CA CYS A 29 19.694 -0.509 1.974 1.00 24.13 C ATOM 369 C CYS A 29 21.126 -0.408 1.457 1.00 65.31 C ATOM 370 O CYS A 29 21.945 0.328 2.005 1.00 25.02 O ATOM 371 CB CYS A 29 19.634 -1.481 3.154 1.00 20.31 C ATOM 372 SG CYS A 29 18.049 -1.464 4.051 1.00 13.04 S ATOM 0 H CYS A 29 18.732 -1.952 0.797 1.00 11.44 H new ATOM 0 HA CYS A 29 19.376 0.478 2.309 1.00 24.13 H new ATOM 0 HB2 CYS A 29 19.822 -2.491 2.789 1.00 20.31 H new ATOM 0 HB3 CYS A 29 20.436 -1.239 3.851 1.00 20.31 H new ATOM 377 N GLY A 30 21.421 -1.154 0.396 1.00 33.33 N ATOM 378 CA GLY A 30 22.753 -1.135 -0.178 1.00 4.32 C ATOM 379 C GLY A 30 23.706 -2.072 0.537 1.00 64.11 C ATOM 380 O GLY A 30 23.973 -3.176 0.063 1.00 21.41 O ATOM 0 H GLY A 30 20.760 -1.771 -0.076 1.00 33.33 H new ATOM 0 HA2 GLY A 30 22.696 -1.413 -1.230 1.00 4.32 H new ATOM 0 HA3 GLY A 30 23.148 -0.120 -0.138 1.00 4.32 H new TER 384 GLY A 30