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+ -140:sc= -1.03 (180deg=-4!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.156 USER MOD Single : A 17 SER OG : rot 180:sc= 0.375 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 33:sc= 0.207 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.894 -1.600 3.322 1.00 14.53 N ATOM 2 CA ALA A 1 7.549 -0.805 2.150 1.00 64.35 C ATOM 3 C ALA A 1 6.235 -0.061 2.357 1.00 74.21 C ATOM 4 O ALA A 1 5.186 -0.489 1.876 1.00 32.33 O ATOM 5 CB ALA A 1 7.467 -1.693 0.917 1.00 51.15 C ATOM 0 H1 ALA A 1 8.917 -1.534 3.498 1.00 14.53 H new ATOM 0 H2 ALA A 1 7.377 -1.241 4.150 1.00 14.53 H new ATOM 0 H3 ALA A 1 7.635 -2.593 3.156 1.00 14.53 H new ATOM 0 HA ALA A 1 8.334 -0.064 2.000 1.00 64.35 H new ATOM 0 HB1 ALA A 1 7.209 -1.087 0.049 1.00 51.15 H new ATOM 0 HB2 ALA A 1 8.431 -2.174 0.750 1.00 51.15 H new ATOM 0 HB3 ALA A 1 6.703 -2.455 1.068 1.00 51.15 H new ATOM 11 N ALA A 2 6.299 1.055 3.076 1.00 34.52 N ATOM 12 CA ALA A 2 5.113 1.859 3.346 1.00 61.41 C ATOM 13 C ALA A 2 4.818 2.807 2.189 1.00 60.12 C ATOM 14 O ALA A 2 3.903 2.574 1.400 1.00 20.22 O ATOM 15 CB ALA A 2 5.288 2.640 4.640 1.00 64.14 C ATOM 0 H ALA A 2 7.159 1.423 3.482 1.00 34.52 H new ATOM 0 HA ALA A 2 4.264 1.184 3.454 1.00 61.41 H new ATOM 0 HB1 ALA A 2 4.395 3.236 4.829 1.00 64.14 H new ATOM 0 HB2 ALA A 2 5.443 1.946 5.466 1.00 64.14 H new ATOM 0 HB3 ALA A 2 6.152 3.299 4.553 1.00 64.14 H new ATOM 21 N GLY A 3 5.599 3.879 2.094 1.00 64.43 N ATOM 22 CA GLY A 3 5.405 4.847 1.030 1.00 32.42 C ATOM 23 C GLY A 3 6.714 5.387 0.491 1.00 25.30 C ATOM 24 O GLY A 3 7.663 4.632 0.277 1.00 33.14 O ATOM 0 H GLY A 3 6.363 4.094 2.735 1.00 64.43 H new ATOM 0 HA2 GLY A 3 4.846 4.382 0.218 1.00 32.42 H new ATOM 0 HA3 GLY A 3 4.800 5.674 1.402 1.00 32.42 H new ATOM 28 N GLN A 4 6.766 6.696 0.269 1.00 2.11 N ATOM 29 CA GLN A 4 7.969 7.335 -0.251 1.00 42.30 C ATOM 30 C GLN A 4 8.882 7.783 0.885 1.00 3.44 C ATOM 31 O GLN A 4 8.494 7.762 2.054 1.00 75.14 O ATOM 32 CB GLN A 4 7.598 8.534 -1.126 1.00 13.15 C ATOM 33 CG GLN A 4 7.387 8.178 -2.588 1.00 45.04 C ATOM 34 CD GLN A 4 7.393 9.395 -3.492 1.00 11.41 C ATOM 35 OE1 GLN A 4 8.316 10.210 -3.450 1.00 73.53 O ATOM 36 NE2 GLN A 4 6.360 9.526 -4.316 1.00 14.14 N ATOM 0 H GLN A 4 5.990 7.335 0.441 1.00 2.11 H new ATOM 0 HA GLN A 4 8.505 6.604 -0.857 1.00 42.30 H new ATOM 0 HB2 GLN A 4 6.688 8.989 -0.737 1.00 13.15 H new ATOM 0 HB3 GLN A 4 8.386 9.284 -1.053 1.00 13.15 H new ATOM 0 HG2 GLN A 4 8.170 7.489 -2.907 1.00 45.04 H new ATOM 0 HG3 GLN A 4 6.437 7.654 -2.697 1.00 45.04 H new ATOM 0 HE21 GLN A 4 5.617 8.827 -4.318 1.00 14.14 H new ATOM 0 HE22 GLN A 4 6.309 10.326 -4.947 1.00 14.14 H new ATOM 45 N CYS A 5 10.098 8.189 0.536 1.00 64.13 N ATOM 46 CA CYS A 5 11.068 8.642 1.526 1.00 62.44 C ATOM 47 C CYS A 5 10.803 10.091 1.924 1.00 60.32 C ATOM 48 O CYS A 5 9.989 10.776 1.305 1.00 13.42 O ATOM 49 CB CYS A 5 12.490 8.504 0.978 1.00 70.25 C ATOM 50 SG CYS A 5 12.830 6.898 0.188 1.00 70.22 S ATOM 0 H CYS A 5 10.436 8.214 -0.426 1.00 64.13 H new ATOM 0 HA CYS A 5 10.965 8.016 2.412 1.00 62.44 H new ATOM 0 HB2 CYS A 5 12.667 9.298 0.253 1.00 70.25 H new ATOM 0 HB3 CYS A 5 13.198 8.653 1.793 1.00 70.25 H new ATOM 55 N TYR A 6 11.496 10.550 2.960 1.00 61.22 N ATOM 56 CA TYR A 6 11.334 11.916 3.442 1.00 5.23 C ATOM 57 C TYR A 6 12.690 12.587 3.643 1.00 30.24 C ATOM 58 O TYR A 6 13.408 12.286 4.597 1.00 44.21 O ATOM 59 CB TYR A 6 10.548 11.926 4.754 1.00 3.34 C ATOM 60 CG TYR A 6 10.222 13.316 5.254 1.00 71.41 C ATOM 61 CD1 TYR A 6 9.452 14.186 4.492 1.00 71.11 C ATOM 62 CD2 TYR A 6 10.684 13.758 6.487 1.00 0.50 C ATOM 63 CE1 TYR A 6 9.152 15.456 4.944 1.00 54.42 C ATOM 64 CE2 TYR A 6 10.387 15.027 6.948 1.00 65.45 C ATOM 65 CZ TYR A 6 9.621 15.872 6.172 1.00 23.13 C ATOM 66 OH TYR A 6 9.325 17.136 6.627 1.00 51.41 O ATOM 0 H TYR A 6 12.175 9.996 3.482 1.00 61.22 H new ATOM 0 HA TYR A 6 10.779 12.477 2.690 1.00 5.23 H new ATOM 0 HB2 TYR A 6 9.620 11.372 4.616 1.00 3.34 H new ATOM 0 HB3 TYR A 6 11.123 11.400 5.516 1.00 3.34 H new ATOM 0 HD1 TYR A 6 9.082 13.864 3.530 1.00 71.11 H new ATOM 0 HD2 TYR A 6 11.285 13.099 7.096 1.00 0.50 H new ATOM 0 HE1 TYR A 6 8.553 16.120 4.339 1.00 54.42 H new ATOM 0 HE2 TYR A 6 10.752 15.355 7.910 1.00 65.45 H new ATOM 0 HH TYR A 6 9.731 17.269 7.509 1.00 51.41 H new ATOM 76 N ARG A 7 13.032 13.498 2.738 1.00 22.41 N ATOM 77 CA ARG A 7 14.301 14.211 2.814 1.00 1.54 C ATOM 78 C ARG A 7 15.456 13.244 3.056 1.00 33.45 C ATOM 79 O ARG A 7 16.415 13.568 3.755 1.00 32.24 O ATOM 80 CB ARG A 7 14.256 15.257 3.930 1.00 50.41 C ATOM 81 CG ARG A 7 13.524 16.531 3.541 1.00 50.41 C ATOM 82 CD ARG A 7 12.726 17.094 4.707 1.00 24.21 C ATOM 83 NE ARG A 7 13.132 18.457 5.041 1.00 71.51 N ATOM 84 CZ ARG A 7 14.209 18.747 5.762 1.00 31.01 C ATOM 85 NH1 ARG A 7 14.985 17.775 6.222 1.00 14.12 N ATOM 86 NH2 ARG A 7 14.512 20.012 6.024 1.00 62.00 N ATOM 0 H ARG A 7 12.448 13.760 1.944 1.00 22.41 H new ATOM 0 HA ARG A 7 14.464 14.713 1.860 1.00 1.54 H new ATOM 0 HB2 ARG A 7 13.772 14.822 4.805 1.00 50.41 H new ATOM 0 HB3 ARG A 7 15.276 15.509 4.222 1.00 50.41 H new ATOM 0 HG2 ARG A 7 14.243 17.275 3.198 1.00 50.41 H new ATOM 0 HG3 ARG A 7 12.854 16.326 2.706 1.00 50.41 H new ATOM 0 HD2 ARG A 7 11.665 17.082 4.459 1.00 24.21 H new ATOM 0 HD3 ARG A 7 12.857 16.453 5.579 1.00 24.21 H new ATOM 0 HE ARG A 7 12.557 19.228 4.702 1.00 71.51 H new ATOM 0 HH11 ARG A 7 14.755 16.801 6.022 1.00 14.12 H new ATOM 0 HH12 ARG A 7 15.811 18.001 6.775 1.00 14.12 H new ATOM 0 HH21 ARG A 7 13.918 20.762 5.672 1.00 62.00 H new ATOM 0 HH22 ARG A 7 15.339 20.234 6.578 1.00 62.00 H new ATOM 100 N GLY A 8 15.355 12.053 2.474 1.00 62.34 N ATOM 101 CA GLY A 8 16.397 11.056 2.638 1.00 30.14 C ATOM 102 C GLY A 8 16.232 10.250 3.912 1.00 44.51 C ATOM 103 O GLY A 8 17.210 9.754 4.471 1.00 24.01 O ATOM 0 H GLY A 8 14.570 11.761 1.892 1.00 62.34 H new ATOM 0 HA2 GLY A 8 16.389 10.382 1.781 1.00 30.14 H new ATOM 0 HA3 GLY A 8 17.369 11.549 2.647 1.00 30.14 H new ATOM 107 N ARG A 9 14.992 10.122 4.373 1.00 65.43 N ATOM 108 CA ARG A 9 14.704 9.373 5.590 1.00 13.31 C ATOM 109 C ARG A 9 13.350 8.676 5.491 1.00 23.43 C ATOM 110 O ARG A 9 12.323 9.318 5.272 1.00 11.25 O ATOM 111 CB ARG A 9 14.722 10.305 6.803 1.00 12.13 C ATOM 112 CG ARG A 9 16.118 10.745 7.212 1.00 12.43 C ATOM 113 CD ARG A 9 16.382 12.191 6.823 1.00 44.42 C ATOM 114 NE ARG A 9 17.275 12.858 7.767 1.00 14.24 N ATOM 115 CZ ARG A 9 16.934 13.152 9.017 1.00 4.14 C ATOM 116 NH1 ARG A 9 15.728 12.839 9.471 1.00 44.22 N ATOM 117 NH2 ARG A 9 17.802 13.760 9.817 1.00 73.11 N ATOM 0 H ARG A 9 14.171 10.527 3.922 1.00 65.43 H new ATOM 0 HA ARG A 9 15.477 8.614 5.712 1.00 13.31 H new ATOM 0 HB2 ARG A 9 14.122 11.188 6.581 1.00 12.13 H new ATOM 0 HB3 ARG A 9 14.248 9.801 7.645 1.00 12.13 H new ATOM 0 HG2 ARG A 9 16.236 10.629 8.289 1.00 12.43 H new ATOM 0 HG3 ARG A 9 16.858 10.099 6.739 1.00 12.43 H new ATOM 0 HD2 ARG A 9 16.820 12.224 5.825 1.00 44.42 H new ATOM 0 HD3 ARG A 9 15.437 12.732 6.774 1.00 44.42 H new ATOM 0 HE ARG A 9 18.211 13.112 7.450 1.00 14.24 H new ATOM 0 HH11 ARG A 9 15.059 12.371 8.860 1.00 44.22 H new ATOM 0 HH12 ARG A 9 15.470 13.066 10.431 1.00 44.22 H new ATOM 0 HH21 ARG A 9 18.731 14.002 9.472 1.00 73.11 H new ATOM 0 HH22 ARG A 9 17.540 13.986 10.777 1.00 73.11 H new ATOM 131 N CYS A 10 13.357 7.357 5.654 1.00 61.25 N ATOM 132 CA CYS A 10 12.131 6.571 5.582 1.00 65.41 C ATOM 133 C CYS A 10 11.663 6.165 6.976 1.00 10.25 C ATOM 134 O CYS A 10 12.408 6.277 7.950 1.00 41.21 O ATOM 135 CB CYS A 10 12.350 5.324 4.723 1.00 61.32 C ATOM 136 SG CYS A 10 12.357 5.648 2.930 1.00 25.32 S ATOM 0 H CYS A 10 14.198 6.810 5.837 1.00 61.25 H new ATOM 0 HA CYS A 10 11.359 7.189 5.124 1.00 65.41 H new ATOM 0 HB2 CYS A 10 13.299 4.866 5.002 1.00 61.32 H new ATOM 0 HB3 CYS A 10 11.567 4.599 4.947 1.00 61.32 H new ATOM 141 N SER A 11 10.423 5.693 7.064 1.00 4.54 N ATOM 142 CA SER A 11 9.854 5.274 8.340 1.00 53.54 C ATOM 143 C SER A 11 9.998 3.768 8.530 1.00 23.33 C ATOM 144 O SER A 11 10.438 3.056 7.629 1.00 63.14 O ATOM 145 CB SER A 11 8.378 5.671 8.418 1.00 70.43 C ATOM 146 OG SER A 11 7.841 5.386 9.698 1.00 74.14 O ATOM 0 H SER A 11 9.794 5.591 6.268 1.00 4.54 H new ATOM 0 HA SER A 11 10.401 5.777 9.137 1.00 53.54 H new ATOM 0 HB2 SER A 11 8.272 6.735 8.204 1.00 70.43 H new ATOM 0 HB3 SER A 11 7.813 5.135 7.655 1.00 70.43 H new ATOM 0 HG SER A 11 6.898 5.650 9.723 1.00 74.14 H new ATOM 152 N GLY A 12 9.624 3.288 9.713 1.00 51.42 N ATOM 153 CA GLY A 12 9.719 1.869 10.002 1.00 43.50 C ATOM 154 C GLY A 12 11.133 1.342 9.858 1.00 1.21 C ATOM 155 O GLY A 12 11.340 0.145 9.667 1.00 61.33 O ATOM 0 H GLY A 12 9.257 3.857 10.476 1.00 51.42 H new ATOM 0 HA2 GLY A 12 9.367 1.684 11.017 1.00 43.50 H new ATOM 0 HA3 GLY A 12 9.059 1.319 9.330 1.00 43.50 H new ATOM 159 N GLY A 13 12.110 2.240 9.949 1.00 61.42 N ATOM 160 CA GLY A 13 13.499 1.839 9.823 1.00 3.12 C ATOM 161 C GLY A 13 13.807 1.232 8.469 1.00 24.41 C ATOM 162 O GLY A 13 14.795 0.513 8.313 1.00 63.40 O ATOM 0 H GLY A 13 11.964 3.237 10.108 1.00 61.42 H new ATOM 0 HA2 GLY A 13 14.140 2.706 9.983 1.00 3.12 H new ATOM 0 HA3 GLY A 13 13.738 1.117 10.604 1.00 3.12 H new ATOM 166 N LEU A 14 12.960 1.519 7.487 1.00 30.42 N ATOM 167 CA LEU A 14 13.145 0.994 6.139 1.00 65.04 C ATOM 168 C LEU A 14 14.273 1.728 5.419 1.00 34.21 C ATOM 169 O LEU A 14 14.848 2.678 5.951 1.00 62.23 O ATOM 170 CB LEU A 14 11.848 1.119 5.339 1.00 53.15 C ATOM 171 CG LEU A 14 10.766 0.083 5.648 1.00 41.42 C ATOM 172 CD1 LEU A 14 9.447 0.480 5.003 1.00 43.04 C ATOM 173 CD2 LEU A 14 11.199 -1.297 5.176 1.00 71.02 C ATOM 0 H LEU A 14 12.138 2.113 7.599 1.00 30.42 H new ATOM 0 HA LEU A 14 13.414 -0.059 6.220 1.00 65.04 H new ATOM 0 HB2 LEU A 14 11.432 2.112 5.512 1.00 53.15 H new ATOM 0 HB3 LEU A 14 12.091 1.056 4.278 1.00 53.15 H new ATOM 0 HG LEU A 14 10.622 0.047 6.728 1.00 41.42 H new ATOM 0 HD11 LEU A 14 8.689 -0.269 5.234 1.00 43.04 H new ATOM 0 HD12 LEU A 14 9.130 1.448 5.390 1.00 43.04 H new ATOM 0 HD13 LEU A 14 9.575 0.545 3.923 1.00 43.04 H new ATOM 0 HD21 LEU A 14 10.417 -2.021 5.404 1.00 71.02 H new ATOM 0 HD22 LEU A 14 11.372 -1.276 4.100 1.00 71.02 H new ATOM 0 HD23 LEU A 14 12.119 -1.584 5.685 1.00 71.02 H new ATOM 185 N CYS A 15 14.582 1.283 4.206 1.00 73.51 N ATOM 186 CA CYS A 15 15.638 1.897 3.412 1.00 44.15 C ATOM 187 C CYS A 15 15.055 2.643 2.215 1.00 64.24 C ATOM 188 O CYS A 15 14.029 2.246 1.661 1.00 24.33 O ATOM 189 CB CYS A 15 16.628 0.834 2.931 1.00 20.31 C ATOM 190 SG CYS A 15 17.643 0.109 4.259 1.00 60.33 S ATOM 0 H CYS A 15 14.115 0.498 3.751 1.00 73.51 H new ATOM 0 HA CYS A 15 16.163 2.613 4.044 1.00 44.15 H new ATOM 0 HB2 CYS A 15 16.076 0.037 2.434 1.00 20.31 H new ATOM 0 HB3 CYS A 15 17.287 1.278 2.185 1.00 20.31 H new ATOM 195 N CYS A 16 15.717 3.726 1.820 1.00 72.41 N ATOM 196 CA CYS A 16 15.266 4.528 0.689 1.00 33.03 C ATOM 197 C CYS A 16 15.793 3.960 -0.625 1.00 52.14 C ATOM 198 O CYS A 16 16.996 3.760 -0.789 1.00 43.31 O ATOM 199 CB CYS A 16 15.724 5.979 0.851 1.00 24.53 C ATOM 200 SG CYS A 16 14.871 7.155 -0.247 1.00 10.34 S ATOM 0 H CYS A 16 16.568 4.068 2.267 1.00 72.41 H new ATOM 0 HA CYS A 16 14.177 4.498 0.666 1.00 33.03 H new ATOM 0 HB2 CYS A 16 15.567 6.285 1.885 1.00 24.53 H new ATOM 0 HB3 CYS A 16 16.796 6.034 0.662 1.00 24.53 H new ATOM 205 N SER A 17 14.883 3.703 -1.559 1.00 72.34 N ATOM 206 CA SER A 17 15.255 3.155 -2.859 1.00 33.34 C ATOM 207 C SER A 17 15.735 4.258 -3.796 1.00 54.34 C ATOM 208 O SER A 17 15.590 5.445 -3.503 1.00 51.34 O ATOM 209 CB SER A 17 14.068 2.419 -3.484 1.00 23.52 C ATOM 210 OG SER A 17 13.175 3.326 -4.105 1.00 13.22 O ATOM 0 H SER A 17 13.883 3.865 -1.440 1.00 72.34 H new ATOM 0 HA SER A 17 16.072 2.450 -2.708 1.00 33.34 H new ATOM 0 HB2 SER A 17 14.429 1.699 -4.218 1.00 23.52 H new ATOM 0 HB3 SER A 17 13.541 1.854 -2.715 1.00 23.52 H new ATOM 0 HG SER A 17 12.426 2.831 -4.498 1.00 13.22 H new ATOM 216 N LYS A 18 16.307 3.858 -4.927 1.00 20.13 N ATOM 217 CA LYS A 18 16.808 4.810 -5.910 1.00 42.43 C ATOM 218 C LYS A 18 15.658 5.547 -6.590 1.00 20.32 C ATOM 219 O LYS A 18 15.873 6.514 -7.321 1.00 20.22 O ATOM 220 CB LYS A 18 17.658 4.091 -6.960 1.00 43.21 C ATOM 221 CG LYS A 18 18.956 3.527 -6.409 1.00 22.31 C ATOM 222 CD LYS A 18 19.338 2.229 -7.101 1.00 22.13 C ATOM 223 CE LYS A 18 19.685 2.458 -8.564 1.00 13.31 C ATOM 224 NZ LYS A 18 20.524 1.358 -9.114 1.00 5.40 N ATOM 0 H LYS A 18 16.435 2.880 -5.185 1.00 20.13 H new ATOM 0 HA LYS A 18 17.426 5.540 -5.388 1.00 42.43 H new ATOM 0 HB2 LYS A 18 17.074 3.279 -7.394 1.00 43.21 H new ATOM 0 HB3 LYS A 18 17.887 4.786 -7.768 1.00 43.21 H new ATOM 0 HG2 LYS A 18 19.755 4.258 -6.537 1.00 22.31 H new ATOM 0 HG3 LYS A 18 18.852 3.353 -5.338 1.00 22.31 H new ATOM 0 HD2 LYS A 18 20.190 1.780 -6.590 1.00 22.13 H new ATOM 0 HD3 LYS A 18 18.513 1.520 -7.028 1.00 22.13 H new ATOM 0 HE2 LYS A 18 18.767 2.541 -9.146 1.00 13.31 H new ATOM 0 HE3 LYS A 18 20.214 3.405 -8.668 1.00 13.31 H new ATOM 0 HZ1 LYS A 18 20.739 1.551 -10.113 1.00 5.40 H new ATOM 0 HZ2 LYS A 18 21.411 1.295 -8.575 1.00 5.40 H new ATOM 0 HZ3 LYS A 18 20.009 0.458 -9.039 1.00 5.40 H new ATOM 238 N TYR A 19 14.438 5.084 -6.343 1.00 14.00 N ATOM 239 CA TYR A 19 13.254 5.698 -6.932 1.00 13.31 C ATOM 240 C TYR A 19 12.559 6.615 -5.929 1.00 63.31 C ATOM 241 O TYR A 19 11.505 7.181 -6.215 1.00 21.15 O ATOM 242 CB TYR A 19 12.281 4.621 -7.414 1.00 14.10 C ATOM 243 CG TYR A 19 12.589 4.104 -8.801 1.00 75.20 C ATOM 244 CD1 TYR A 19 12.258 4.844 -9.929 1.00 74.23 C ATOM 245 CD2 TYR A 19 13.212 2.875 -8.983 1.00 14.20 C ATOM 246 CE1 TYR A 19 12.536 4.375 -11.198 1.00 64.43 C ATOM 247 CE2 TYR A 19 13.496 2.399 -10.248 1.00 75.32 C ATOM 248 CZ TYR A 19 13.156 3.152 -11.353 1.00 34.24 C ATOM 249 OH TYR A 19 13.436 2.682 -12.615 1.00 63.41 O ATOM 0 H TYR A 19 14.243 4.286 -5.739 1.00 14.00 H new ATOM 0 HA TYR A 19 13.573 6.298 -7.784 1.00 13.31 H new ATOM 0 HB2 TYR A 19 12.298 3.787 -6.712 1.00 14.10 H new ATOM 0 HB3 TYR A 19 11.269 5.026 -7.403 1.00 14.10 H new ATOM 0 HD1 TYR A 19 11.775 5.803 -9.812 1.00 74.23 H new ATOM 0 HD2 TYR A 19 13.479 2.282 -8.121 1.00 14.20 H new ATOM 0 HE1 TYR A 19 12.270 4.962 -12.064 1.00 64.43 H new ATOM 0 HE2 TYR A 19 13.982 1.442 -10.372 1.00 75.32 H new ATOM 0 HH TYR A 19 13.874 1.808 -12.549 1.00 63.41 H new ATOM 259 N GLY A 20 13.160 6.756 -4.751 1.00 63.14 N ATOM 260 CA GLY A 20 12.587 7.605 -3.723 1.00 62.51 C ATOM 261 C GLY A 20 11.530 6.890 -2.905 1.00 1.34 C ATOM 262 O GLY A 20 10.833 7.510 -2.101 1.00 3.41 O ATOM 0 H GLY A 20 14.033 6.297 -4.491 1.00 63.14 H new ATOM 0 HA2 GLY A 20 13.379 7.955 -3.061 1.00 62.51 H new ATOM 0 HA3 GLY A 20 12.147 8.487 -4.188 1.00 62.51 H new ATOM 266 N TYR A 21 11.409 5.583 -3.109 1.00 54.54 N ATOM 267 CA TYR A 21 10.426 4.785 -2.387 1.00 74.31 C ATOM 268 C TYR A 21 11.099 3.925 -1.322 1.00 11.24 C ATOM 269 O TYR A 21 12.160 3.345 -1.554 1.00 1.21 O ATOM 270 CB TYR A 21 9.647 3.896 -3.358 1.00 71.22 C ATOM 271 CG TYR A 21 8.842 4.671 -4.377 1.00 2.33 C ATOM 272 CD1 TYR A 21 9.460 5.274 -5.466 1.00 11.23 C ATOM 273 CD2 TYR A 21 7.465 4.802 -4.250 1.00 11.23 C ATOM 274 CE1 TYR A 21 8.729 5.984 -6.398 1.00 40.45 C ATOM 275 CE2 TYR A 21 6.726 5.509 -5.178 1.00 50.23 C ATOM 276 CZ TYR A 21 7.362 6.099 -6.251 1.00 24.43 C ATOM 277 OH TYR A 21 6.630 6.805 -7.177 1.00 70.11 O ATOM 0 H TYR A 21 11.980 5.054 -3.768 1.00 54.54 H new ATOM 0 HA TYR A 21 9.734 5.467 -1.894 1.00 74.31 H new ATOM 0 HB2 TYR A 21 10.346 3.243 -3.880 1.00 71.22 H new ATOM 0 HB3 TYR A 21 8.975 3.253 -2.789 1.00 71.22 H new ATOM 0 HD1 TYR A 21 10.530 5.186 -5.585 1.00 11.23 H new ATOM 0 HD2 TYR A 21 6.964 4.343 -3.411 1.00 11.23 H new ATOM 0 HE1 TYR A 21 9.225 6.447 -7.238 1.00 40.45 H new ATOM 0 HE2 TYR A 21 5.656 5.600 -5.064 1.00 50.23 H new ATOM 0 HH TYR A 21 5.683 6.788 -6.927 1.00 70.11 H new ATOM 287 N CYS A 22 10.474 3.847 -0.152 1.00 12.44 N ATOM 288 CA CYS A 22 11.010 3.059 0.952 1.00 51.44 C ATOM 289 C CYS A 22 10.766 1.570 0.725 1.00 10.21 C ATOM 290 O CYS A 22 9.831 1.183 0.025 1.00 22.25 O ATOM 291 CB CYS A 22 10.375 3.496 2.273 1.00 4.24 C ATOM 292 SG CYS A 22 10.323 5.301 2.512 1.00 15.42 S ATOM 0 H CYS A 22 9.595 4.320 0.056 1.00 12.44 H new ATOM 0 HA CYS A 22 12.085 3.230 1.000 1.00 51.44 H new ATOM 0 HB2 CYS A 22 9.359 3.104 2.322 1.00 4.24 H new ATOM 0 HB3 CYS A 22 10.930 3.047 3.097 1.00 4.24 H new ATOM 297 N GLY A 23 11.615 0.739 1.323 1.00 15.33 N ATOM 298 CA GLY A 23 11.475 -0.697 1.175 1.00 35.52 C ATOM 299 C GLY A 23 12.620 -1.460 1.810 1.00 23.22 C ATOM 300 O GLY A 23 13.316 -0.937 2.681 1.00 72.41 O ATOM 0 H GLY A 23 12.397 1.035 1.907 1.00 15.33 H new ATOM 0 HA2 GLY A 23 10.536 -1.016 1.627 1.00 35.52 H new ATOM 0 HA3 GLY A 23 11.420 -0.946 0.115 1.00 35.52 H new ATOM 304 N SER A 24 12.817 -2.701 1.375 1.00 15.31 N ATOM 305 CA SER A 24 13.883 -3.539 1.911 1.00 74.01 C ATOM 306 C SER A 24 14.695 -4.170 0.785 1.00 62.54 C ATOM 307 O SER A 24 14.520 -3.835 -0.386 1.00 74.41 O ATOM 308 CB SER A 24 13.299 -4.632 2.808 1.00 13.24 C ATOM 309 OG SER A 24 14.317 -5.280 3.551 1.00 71.35 O ATOM 0 H SER A 24 12.252 -3.148 0.653 1.00 15.31 H new ATOM 0 HA SER A 24 14.545 -2.908 2.504 1.00 74.01 H new ATOM 0 HB2 SER A 24 12.569 -4.196 3.490 1.00 13.24 H new ATOM 0 HB3 SER A 24 12.769 -5.363 2.198 1.00 13.24 H new ATOM 0 HG SER A 24 15.027 -4.638 3.762 1.00 71.35 H new ATOM 315 N GLY A 25 15.587 -5.088 1.148 1.00 13.55 N ATOM 316 CA GLY A 25 16.414 -5.752 0.158 1.00 11.04 C ATOM 317 C GLY A 25 17.738 -5.047 -0.058 1.00 24.23 C ATOM 318 O GLY A 25 17.937 -3.965 0.491 1.00 43.51 O ATOM 0 H GLY A 25 15.751 -5.383 2.110 1.00 13.55 H new ATOM 0 HA2 GLY A 25 16.600 -6.779 0.474 1.00 11.04 H new ATOM 0 HA3 GLY A 25 15.874 -5.802 -0.788 1.00 11.04 H new ATOM 322 N PRO A 26 18.635 -5.680 -0.862 1.00 12.53 N ATOM 323 CA PRO A 26 19.936 -5.095 -1.136 1.00 25.11 C ATOM 324 C PRO A 26 19.818 -3.933 -2.124 1.00 5.54 C ATOM 325 O PRO A 26 20.665 -3.042 -2.187 1.00 64.01 O ATOM 326 CB PRO A 26 20.779 -6.243 -1.668 1.00 31.12 C ATOM 327 CG PRO A 26 19.794 -7.314 -2.109 1.00 11.44 C ATOM 328 CD PRO A 26 18.434 -6.963 -1.528 1.00 54.34 C ATOM 0 HA PRO A 26 20.395 -4.658 -0.250 1.00 25.11 H new ATOM 0 HB2 PRO A 26 21.401 -5.917 -2.502 1.00 31.12 H new ATOM 0 HB3 PRO A 26 21.451 -6.623 -0.899 1.00 31.12 H new ATOM 0 HG2 PRO A 26 19.744 -7.362 -3.197 1.00 11.44 H new ATOM 0 HG3 PRO A 26 20.116 -8.296 -1.761 1.00 11.44 H new ATOM 0 HD2 PRO A 26 17.677 -6.889 -2.309 1.00 54.34 H new ATOM 0 HD3 PRO A 26 18.095 -7.725 -0.826 1.00 54.34 H new ATOM 336 N ALA A 27 18.739 -3.962 -2.899 1.00 4.52 N ATOM 337 CA ALA A 27 18.482 -2.924 -3.889 1.00 44.35 C ATOM 338 C ALA A 27 17.891 -1.678 -3.239 1.00 10.13 C ATOM 339 O ALA A 27 17.670 -0.665 -3.902 1.00 53.42 O ATOM 340 CB ALA A 27 17.552 -3.447 -4.973 1.00 60.54 C ATOM 0 H ALA A 27 18.029 -4.693 -2.860 1.00 4.52 H new ATOM 0 HA ALA A 27 19.433 -2.648 -4.344 1.00 44.35 H new ATOM 0 HB1 ALA A 27 17.369 -2.661 -5.706 1.00 60.54 H new ATOM 0 HB2 ALA A 27 18.013 -4.303 -5.466 1.00 60.54 H new ATOM 0 HB3 ALA A 27 16.607 -3.753 -4.525 1.00 60.54 H new ATOM 346 N TYR A 28 17.637 -1.760 -1.938 1.00 34.15 N ATOM 347 CA TYR A 28 17.068 -0.640 -1.198 1.00 15.13 C ATOM 348 C TYR A 28 18.034 -0.149 -0.124 1.00 41.45 C ATOM 349 O TYR A 28 18.175 1.054 0.098 1.00 50.45 O ATOM 350 CB TYR A 28 15.740 -1.047 -0.556 1.00 52.14 C ATOM 351 CG TYR A 28 14.594 -1.134 -1.539 1.00 41.23 C ATOM 352 CD1 TYR A 28 14.644 -2.006 -2.620 1.00 1.14 C ATOM 353 CD2 TYR A 28 13.461 -0.344 -1.387 1.00 30.23 C ATOM 354 CE1 TYR A 28 13.600 -2.088 -3.520 1.00 50.13 C ATOM 355 CE2 TYR A 28 12.411 -0.421 -2.282 1.00 3.43 C ATOM 356 CZ TYR A 28 12.486 -1.294 -3.347 1.00 52.50 C ATOM 357 OH TYR A 28 11.443 -1.373 -4.241 1.00 71.33 O ATOM 0 H TYR A 28 17.816 -2.591 -1.374 1.00 34.15 H new ATOM 0 HA TYR A 28 16.890 0.173 -1.901 1.00 15.13 H new ATOM 0 HB2 TYR A 28 15.863 -2.014 -0.068 1.00 52.14 H new ATOM 0 HB3 TYR A 28 15.486 -0.327 0.222 1.00 52.14 H new ATOM 0 HD1 TYR A 28 15.514 -2.630 -2.759 1.00 1.14 H new ATOM 0 HD2 TYR A 28 13.400 0.342 -0.555 1.00 30.23 H new ATOM 0 HE1 TYR A 28 13.656 -2.771 -4.355 1.00 50.13 H new ATOM 0 HE2 TYR A 28 11.537 0.199 -2.148 1.00 3.43 H new ATOM 0 HH TYR A 28 10.736 -0.749 -3.975 1.00 71.33 H new ATOM 367 N CYS A 29 18.699 -1.089 0.539 1.00 50.33 N ATOM 368 CA CYS A 29 19.653 -0.754 1.589 1.00 22.40 C ATOM 369 C CYS A 29 21.074 -0.694 1.034 1.00 15.34 C ATOM 370 O CYS A 29 21.940 -0.019 1.589 1.00 14.22 O ATOM 371 CB CYS A 29 19.579 -1.782 2.720 1.00 21.01 C ATOM 372 SG CYS A 29 18.014 -1.751 3.652 1.00 51.13 S ATOM 0 H CYS A 29 18.595 -2.089 0.368 1.00 50.33 H new ATOM 0 HA CYS A 29 19.393 0.229 1.982 1.00 22.40 H new ATOM 0 HB2 CYS A 29 19.720 -2.778 2.301 1.00 21.01 H new ATOM 0 HB3 CYS A 29 20.404 -1.607 3.410 1.00 21.01 H new ATOM 377 N GLY A 30 21.305 -1.405 -0.065 1.00 55.43 N ATOM 378 CA GLY A 30 22.620 -1.418 -0.677 1.00 64.11 C ATOM 379 C GLY A 30 22.849 -0.227 -1.587 1.00 21.32 C ATOM 380 O GLY A 30 23.974 0.027 -2.017 1.00 22.24 O ATOM 0 H GLY A 30 20.605 -1.972 -0.542 1.00 55.43 H new ATOM 0 HA2 GLY A 30 23.380 -1.426 0.104 1.00 64.11 H new ATOM 0 HA3 GLY A 30 22.742 -2.337 -1.250 1.00 64.11 H new TER 384 GLY A 30