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+ 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 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.352 USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= -0.0112 (180deg=-0.293) 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 31:sc= 0.171 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.702 1.989 -1.834 1.00 3.15 N ATOM 2 CA ALA A 1 2.624 1.011 -2.397 1.00 70.33 C ATOM 3 C ALA A 1 3.712 0.640 -1.395 1.00 12.11 C ATOM 4 O ALA A 1 3.961 -0.538 -1.143 1.00 65.31 O ATOM 5 CB ALA A 1 3.245 1.547 -3.678 1.00 52.54 C ATOM 0 H1 ALA A 1 0.972 2.223 -2.537 1.00 3.15 H new ATOM 0 H2 ALA A 1 1.250 1.592 -0.985 1.00 3.15 H new ATOM 0 H3 ALA A 1 2.224 2.851 -1.577 1.00 3.15 H new ATOM 0 HA ALA A 1 2.058 0.109 -2.630 1.00 70.33 H new ATOM 0 HB1 ALA A 1 3.931 0.806 -4.087 1.00 52.54 H new ATOM 0 HB2 ALA A 1 2.459 1.754 -4.404 1.00 52.54 H new ATOM 0 HB3 ALA A 1 3.790 2.466 -3.461 1.00 52.54 H new ATOM 11 N ALA A 2 4.356 1.654 -0.826 1.00 64.25 N ATOM 12 CA ALA A 2 5.417 1.434 0.149 1.00 34.14 C ATOM 13 C ALA A 2 5.650 2.680 0.997 1.00 73.11 C ATOM 14 O ALA A 2 5.676 2.611 2.225 1.00 55.40 O ATOM 15 CB ALA A 2 6.702 1.022 -0.552 1.00 45.21 C ATOM 0 H ALA A 2 4.161 2.636 -1.024 1.00 64.25 H new ATOM 0 HA ALA A 2 5.105 0.628 0.813 1.00 34.14 H new ATOM 0 HB1 ALA A 2 7.485 0.861 0.189 1.00 45.21 H new ATOM 0 HB2 ALA A 2 6.534 0.100 -1.108 1.00 45.21 H new ATOM 0 HB3 ALA A 2 7.010 1.809 -1.240 1.00 45.21 H new ATOM 21 N GLY A 3 5.820 3.819 0.332 1.00 31.03 N ATOM 22 CA GLY A 3 6.050 5.064 1.041 1.00 13.23 C ATOM 23 C GLY A 3 7.308 5.771 0.578 1.00 52.50 C ATOM 24 O GLY A 3 8.341 5.137 0.367 1.00 41.43 O ATOM 0 H GLY A 3 5.803 3.901 -0.685 1.00 31.03 H new ATOM 0 HA2 GLY A 3 5.193 5.723 0.899 1.00 13.23 H new ATOM 0 HA3 GLY A 3 6.123 4.862 2.110 1.00 13.23 H new ATOM 28 N GLN A 4 7.220 7.088 0.418 1.00 0.14 N ATOM 29 CA GLN A 4 8.360 7.881 -0.025 1.00 64.04 C ATOM 30 C GLN A 4 9.178 8.373 1.165 1.00 75.04 C ATOM 31 O GLN A 4 8.625 8.736 2.203 1.00 13.22 O ATOM 32 CB GLN A 4 7.886 9.071 -0.861 1.00 5.41 C ATOM 33 CG GLN A 4 7.532 8.707 -2.293 1.00 72.44 C ATOM 34 CD GLN A 4 8.166 9.639 -3.307 1.00 74.11 C ATOM 35 OE1 GLN A 4 9.151 9.290 -3.958 1.00 21.24 O ATOM 36 NE2 GLN A 4 7.602 10.833 -3.447 1.00 51.00 N ATOM 0 H GLN A 4 6.371 7.628 0.589 1.00 0.14 H new ATOM 0 HA GLN A 4 8.996 7.244 -0.640 1.00 64.04 H new ATOM 0 HB2 GLN A 4 7.014 9.516 -0.382 1.00 5.41 H new ATOM 0 HB3 GLN A 4 8.667 9.831 -0.871 1.00 5.41 H new ATOM 0 HG2 GLN A 4 7.854 7.685 -2.494 1.00 72.44 H new ATOM 0 HG3 GLN A 4 6.449 8.730 -2.412 1.00 72.44 H new ATOM 0 HE21 GLN A 4 6.786 11.081 -2.887 1.00 51.00 H new ATOM 0 HE22 GLN A 4 7.984 11.502 -4.115 1.00 51.00 H new ATOM 45 N CYS A 5 10.497 8.382 1.007 1.00 71.11 N ATOM 46 CA CYS A 5 11.391 8.828 2.068 1.00 44.20 C ATOM 47 C CYS A 5 11.236 10.326 2.316 1.00 64.10 C ATOM 48 O CYS A 5 10.462 11.001 1.637 1.00 2.44 O ATOM 49 CB CYS A 5 12.843 8.507 1.708 1.00 5.42 C ATOM 50 SG CYS A 5 13.104 6.803 1.120 1.00 45.34 S ATOM 0 H CYS A 5 10.971 8.085 0.154 1.00 71.11 H new ATOM 0 HA CYS A 5 11.124 8.297 2.982 1.00 44.20 H new ATOM 0 HB2 CYS A 5 13.177 9.201 0.937 1.00 5.42 H new ATOM 0 HB3 CYS A 5 13.469 8.678 2.583 1.00 5.42 H new ATOM 55 N TYR A 6 11.978 10.838 3.292 1.00 72.00 N ATOM 56 CA TYR A 6 11.922 12.255 3.631 1.00 34.15 C ATOM 57 C TYR A 6 13.324 12.843 3.750 1.00 24.31 C ATOM 58 O TYR A 6 13.951 12.774 4.808 1.00 61.55 O ATOM 59 CB TYR A 6 11.159 12.457 4.942 1.00 24.11 C ATOM 60 CG TYR A 6 9.673 12.206 4.823 1.00 1.11 C ATOM 61 CD1 TYR A 6 8.925 12.811 3.821 1.00 52.23 C ATOM 62 CD2 TYR A 6 9.017 11.365 5.713 1.00 12.12 C ATOM 63 CE1 TYR A 6 7.566 12.586 3.708 1.00 25.34 C ATOM 64 CE2 TYR A 6 7.659 11.133 5.608 1.00 63.45 C ATOM 65 CZ TYR A 6 6.938 11.745 4.604 1.00 44.32 C ATOM 66 OH TYR A 6 5.586 11.517 4.496 1.00 13.30 O ATOM 0 H TYR A 6 12.625 10.293 3.862 1.00 72.00 H new ATOM 0 HA TYR A 6 11.397 12.774 2.829 1.00 34.15 H new ATOM 0 HB2 TYR A 6 11.572 11.791 5.699 1.00 24.11 H new ATOM 0 HB3 TYR A 6 11.320 13.476 5.293 1.00 24.11 H new ATOM 0 HD1 TYR A 6 9.414 13.469 3.118 1.00 52.23 H new ATOM 0 HD2 TYR A 6 9.578 10.884 6.501 1.00 12.12 H new ATOM 0 HE1 TYR A 6 6.999 13.065 2.924 1.00 25.34 H new ATOM 0 HE2 TYR A 6 7.165 10.476 6.308 1.00 63.45 H new ATOM 0 HH TYR A 6 5.301 10.901 5.203 1.00 13.30 H new ATOM 76 N ARG A 7 13.811 13.422 2.657 1.00 34.31 N ATOM 77 CA ARG A 7 15.139 14.022 2.637 1.00 62.41 C ATOM 78 C ARG A 7 16.170 13.080 3.253 1.00 42.31 C ATOM 79 O ARG A 7 17.110 13.520 3.914 1.00 21.41 O ATOM 80 CB ARG A 7 15.133 15.352 3.392 1.00 53.34 C ATOM 81 CG ARG A 7 14.300 16.431 2.718 1.00 72.52 C ATOM 82 CD ARG A 7 13.442 17.182 3.724 1.00 61.11 C ATOM 83 NE ARG A 7 13.456 18.623 3.486 1.00 34.15 N ATOM 84 CZ ARG A 7 12.731 19.490 4.185 1.00 75.52 C ATOM 85 NH1 ARG A 7 11.939 19.063 5.159 1.00 0.33 N ATOM 86 NH2 ARG A 7 12.797 20.786 3.909 1.00 32.22 N ATOM 0 H ARG A 7 13.305 13.488 1.774 1.00 34.31 H new ATOM 0 HA ARG A 7 15.412 14.204 1.598 1.00 62.41 H new ATOM 0 HB2 ARG A 7 14.751 15.187 4.400 1.00 53.34 H new ATOM 0 HB3 ARG A 7 16.159 15.707 3.494 1.00 53.34 H new ATOM 0 HG2 ARG A 7 14.958 17.132 2.204 1.00 72.52 H new ATOM 0 HG3 ARG A 7 13.661 15.978 1.959 1.00 72.52 H new ATOM 0 HD2 ARG A 7 12.417 16.816 3.671 1.00 61.11 H new ATOM 0 HD3 ARG A 7 13.802 16.977 4.732 1.00 61.11 H new ATOM 0 HE ARG A 7 14.055 18.983 2.743 1.00 34.15 H new ATOM 0 HH11 ARG A 7 11.885 18.067 5.373 1.00 0.33 H new ATOM 0 HH12 ARG A 7 11.383 19.730 5.694 1.00 0.33 H new ATOM 0 HH21 ARG A 7 13.405 21.118 3.160 1.00 32.22 H new ATOM 0 HH22 ARG A 7 12.240 21.451 4.446 1.00 32.22 H new ATOM 100 N GLY A 8 15.986 11.782 3.031 1.00 42.21 N ATOM 101 CA GLY A 8 16.907 10.799 3.571 1.00 3.52 C ATOM 102 C GLY A 8 16.417 10.200 4.875 1.00 41.55 C ATOM 103 O GLY A 8 17.194 9.609 5.624 1.00 32.14 O ATOM 0 H GLY A 8 15.216 11.394 2.487 1.00 42.21 H new ATOM 0 HA2 GLY A 8 17.053 10.003 2.841 1.00 3.52 H new ATOM 0 HA3 GLY A 8 17.879 11.266 3.732 1.00 3.52 H new ATOM 107 N ARG A 9 15.125 10.355 5.146 1.00 23.01 N ATOM 108 CA ARG A 9 14.533 9.827 6.369 1.00 3.24 C ATOM 109 C ARG A 9 13.352 8.915 6.052 1.00 11.11 C ATOM 110 O ARG A 9 12.309 9.373 5.584 1.00 33.42 O ATOM 111 CB ARG A 9 14.078 10.972 7.276 1.00 4.13 C ATOM 112 CG ARG A 9 15.154 12.017 7.524 1.00 52.34 C ATOM 113 CD ARG A 9 16.293 11.457 8.361 1.00 12.33 C ATOM 114 NE ARG A 9 16.983 12.501 9.115 1.00 55.12 N ATOM 115 CZ ARG A 9 17.934 12.255 10.008 1.00 4.42 C ATOM 116 NH1 ARG A 9 18.308 11.008 10.258 1.00 34.11 N ATOM 117 NH2 ARG A 9 18.515 13.259 10.653 1.00 23.25 N ATOM 0 H ARG A 9 14.469 10.842 4.535 1.00 23.01 H new ATOM 0 HA ARG A 9 15.293 9.242 6.887 1.00 3.24 H new ATOM 0 HB2 ARG A 9 13.210 11.456 6.828 1.00 4.13 H new ATOM 0 HB3 ARG A 9 13.756 10.560 8.233 1.00 4.13 H new ATOM 0 HG2 ARG A 9 15.543 12.373 6.570 1.00 52.34 H new ATOM 0 HG3 ARG A 9 14.717 12.877 8.031 1.00 52.34 H new ATOM 0 HD2 ARG A 9 15.902 10.710 9.051 1.00 12.33 H new ATOM 0 HD3 ARG A 9 17.005 10.949 7.711 1.00 12.33 H new ATOM 0 HE ARG A 9 16.720 13.472 8.946 1.00 55.12 H new ATOM 0 HH11 ARG A 9 17.865 10.234 9.764 1.00 34.11 H new ATOM 0 HH12 ARG A 9 19.039 10.823 10.945 1.00 34.11 H new ATOM 0 HH21 ARG A 9 18.231 14.220 10.463 1.00 23.25 H new ATOM 0 HH22 ARG A 9 19.246 13.070 11.339 1.00 23.25 H new ATOM 131 N CYS A 10 13.523 7.623 6.309 1.00 20.32 N ATOM 132 CA CYS A 10 12.473 6.645 6.051 1.00 54.43 C ATOM 133 C CYS A 10 11.805 6.208 7.351 1.00 15.01 C ATOM 134 O CYS A 10 12.159 6.678 8.432 1.00 51.51 O ATOM 135 CB CYS A 10 13.048 5.427 5.325 1.00 14.41 C ATOM 136 SG CYS A 10 13.175 5.629 3.519 1.00 11.41 S ATOM 0 H CYS A 10 14.380 7.228 6.696 1.00 20.32 H new ATOM 0 HA CYS A 10 11.721 7.115 5.417 1.00 54.43 H new ATOM 0 HB2 CYS A 10 14.038 5.212 5.726 1.00 14.41 H new ATOM 0 HB3 CYS A 10 12.422 4.561 5.540 1.00 14.41 H new ATOM 141 N SER A 11 10.836 5.305 7.238 1.00 61.44 N ATOM 142 CA SER A 11 10.116 4.806 8.403 1.00 33.22 C ATOM 143 C SER A 11 11.011 3.909 9.252 1.00 22.15 C ATOM 144 O SER A 11 11.696 3.027 8.735 1.00 11.50 O ATOM 145 CB SER A 11 8.869 4.034 7.967 1.00 53.43 C ATOM 146 OG SER A 11 8.034 3.745 9.075 1.00 65.51 O ATOM 0 H SER A 11 10.532 4.904 6.351 1.00 61.44 H new ATOM 0 HA SER A 11 9.813 5.662 9.005 1.00 33.22 H new ATOM 0 HB2 SER A 11 8.314 4.618 7.232 1.00 53.43 H new ATOM 0 HB3 SER A 11 9.165 3.105 7.479 1.00 53.43 H new ATOM 0 HG SER A 11 7.244 3.253 8.769 1.00 65.51 H new ATOM 152 N GLY A 12 11.000 4.141 10.562 1.00 41.23 N ATOM 153 CA GLY A 12 11.815 3.347 11.463 1.00 54.21 C ATOM 154 C GLY A 12 13.264 3.279 11.026 1.00 65.22 C ATOM 155 O GLY A 12 13.985 4.274 11.083 1.00 40.20 O ATOM 0 H GLY A 12 10.441 4.864 11.015 1.00 41.23 H new ATOM 0 HA2 GLY A 12 11.761 3.771 12.466 1.00 54.21 H new ATOM 0 HA3 GLY A 12 11.409 2.337 11.521 1.00 54.21 H new ATOM 159 N GLY A 13 13.694 2.099 10.589 1.00 64.21 N ATOM 160 CA GLY A 13 15.066 1.926 10.149 1.00 63.34 C ATOM 161 C GLY A 13 15.158 1.316 8.764 1.00 43.42 C ATOM 162 O GLY A 13 16.088 0.564 8.469 1.00 43.44 O ATOM 0 H GLY A 13 13.117 1.260 10.532 1.00 64.21 H new ATOM 0 HA2 GLY A 13 15.570 2.893 10.151 1.00 63.34 H new ATOM 0 HA3 GLY A 13 15.595 1.290 10.859 1.00 63.34 H new ATOM 166 N LEU A 14 14.191 1.639 7.912 1.00 64.11 N ATOM 167 CA LEU A 14 14.166 1.117 6.550 1.00 31.50 C ATOM 168 C LEU A 14 15.208 1.813 5.680 1.00 35.12 C ATOM 169 O LEU A 14 15.887 2.738 6.127 1.00 61.43 O ATOM 170 CB LEU A 14 12.774 1.295 5.940 1.00 23.25 C ATOM 171 CG LEU A 14 11.711 0.292 6.390 1.00 21.10 C ATOM 172 CD1 LEU A 14 10.319 0.799 6.045 1.00 24.20 C ATOM 173 CD2 LEU A 14 11.958 -1.068 5.754 1.00 22.31 C ATOM 0 H LEU A 14 13.414 2.260 8.140 1.00 64.11 H new ATOM 0 HA LEU A 14 14.405 0.054 6.590 1.00 31.50 H new ATOM 0 HB2 LEU A 14 12.421 2.299 6.177 1.00 23.25 H new ATOM 0 HB3 LEU A 14 12.864 1.236 4.855 1.00 23.25 H new ATOM 0 HG LEU A 14 11.777 0.182 7.472 1.00 21.10 H new ATOM 0 HD11 LEU A 14 9.576 0.072 6.373 1.00 24.20 H new ATOM 0 HD12 LEU A 14 10.143 1.750 6.548 1.00 24.20 H new ATOM 0 HD13 LEU A 14 10.239 0.939 4.967 1.00 24.20 H new ATOM 0 HD21 LEU A 14 11.192 -1.769 6.085 1.00 22.31 H new ATOM 0 HD22 LEU A 14 11.919 -0.975 4.669 1.00 22.31 H new ATOM 0 HD23 LEU A 14 12.940 -1.436 6.052 1.00 22.31 H new ATOM 185 N CYS A 15 15.327 1.364 4.435 1.00 14.11 N ATOM 186 CA CYS A 15 16.284 1.944 3.501 1.00 54.31 C ATOM 187 C CYS A 15 15.565 2.642 2.350 1.00 42.43 C ATOM 188 O CYS A 15 14.474 2.238 1.948 1.00 15.32 O ATOM 189 CB CYS A 15 17.215 0.861 2.953 1.00 34.32 C ATOM 190 SG CYS A 15 18.406 0.218 4.173 1.00 52.15 S ATOM 0 H CYS A 15 14.772 0.600 4.050 1.00 14.11 H new ATOM 0 HA CYS A 15 16.876 2.684 4.039 1.00 54.31 H new ATOM 0 HB2 CYS A 15 16.612 0.034 2.579 1.00 34.32 H new ATOM 0 HB3 CYS A 15 17.764 1.265 2.103 1.00 34.32 H new ATOM 195 N CYS A 16 16.186 3.693 1.823 1.00 74.34 N ATOM 196 CA CYS A 16 15.607 4.448 0.718 1.00 2.21 C ATOM 197 C CYS A 16 15.983 3.825 -0.623 1.00 44.01 C ATOM 198 O CYS A 16 17.159 3.590 -0.902 1.00 41.22 O ATOM 199 CB CYS A 16 16.077 5.903 0.767 1.00 42.34 C ATOM 200 SG CYS A 16 14.896 7.091 0.051 1.00 74.44 S ATOM 0 H CYS A 16 17.090 4.041 2.144 1.00 74.34 H new ATOM 0 HA CYS A 16 14.522 4.419 0.820 1.00 2.21 H new ATOM 0 HB2 CYS A 16 16.268 6.177 1.805 1.00 42.34 H new ATOM 0 HB3 CYS A 16 17.025 5.985 0.236 1.00 42.34 H new ATOM 205 N SER A 17 14.977 3.560 -1.449 1.00 54.15 N ATOM 206 CA SER A 17 15.201 2.961 -2.760 1.00 14.10 C ATOM 207 C SER A 17 15.605 4.021 -3.780 1.00 4.22 C ATOM 208 O SER A 17 15.520 5.220 -3.514 1.00 53.41 O ATOM 209 CB SER A 17 13.940 2.235 -3.235 1.00 2.43 C ATOM 210 OG SER A 17 13.006 3.146 -3.788 1.00 73.42 O ATOM 0 H SER A 17 13.998 3.750 -1.234 1.00 54.15 H new ATOM 0 HA SER A 17 16.014 2.241 -2.669 1.00 14.10 H new ATOM 0 HB2 SER A 17 14.207 1.485 -3.980 1.00 2.43 H new ATOM 0 HB3 SER A 17 13.485 1.705 -2.398 1.00 2.43 H new ATOM 0 HG SER A 17 12.210 2.658 -4.085 1.00 73.42 H new ATOM 216 N LYS A 18 16.047 3.570 -4.949 1.00 2.22 N ATOM 217 CA LYS A 18 16.465 4.477 -6.011 1.00 51.41 C ATOM 218 C LYS A 18 15.268 5.223 -6.592 1.00 74.32 C ATOM 219 O LYS A 18 15.428 6.162 -7.372 1.00 73.22 O ATOM 220 CB LYS A 18 17.183 3.703 -7.118 1.00 63.24 C ATOM 221 CG LYS A 18 17.700 4.585 -8.241 1.00 44.51 C ATOM 222 CD LYS A 18 18.964 4.015 -8.862 1.00 24.11 C ATOM 223 CE LYS A 18 20.151 4.132 -7.918 1.00 20.25 C ATOM 224 NZ LYS A 18 20.592 2.802 -7.413 1.00 74.31 N ATOM 0 H LYS A 18 16.125 2.581 -5.185 1.00 2.22 H new ATOM 0 HA LYS A 18 17.152 5.206 -5.582 1.00 51.41 H new ATOM 0 HB2 LYS A 18 18.019 3.156 -6.683 1.00 63.24 H new ATOM 0 HB3 LYS A 18 16.499 2.963 -7.534 1.00 63.24 H new ATOM 0 HG2 LYS A 18 16.932 4.688 -9.007 1.00 44.51 H new ATOM 0 HG3 LYS A 18 17.902 5.585 -7.856 1.00 44.51 H new ATOM 0 HD2 LYS A 18 18.804 2.968 -9.119 1.00 24.11 H new ATOM 0 HD3 LYS A 18 19.183 4.541 -9.791 1.00 24.11 H new ATOM 0 HE2 LYS A 18 20.979 4.617 -8.435 1.00 20.25 H new ATOM 0 HE3 LYS A 18 19.883 4.770 -7.076 1.00 20.25 H new ATOM 0 HZ1 LYS A 18 20.970 2.904 -6.450 1.00 74.31 H new ATOM 0 HZ2 LYS A 18 19.782 2.150 -7.400 1.00 74.31 H new ATOM 0 HZ3 LYS A 18 21.332 2.422 -8.037 1.00 74.31 H new ATOM 238 N TYR A 19 14.069 4.799 -6.206 1.00 41.34 N ATOM 239 CA TYR A 19 12.845 5.426 -6.690 1.00 52.40 C ATOM 240 C TYR A 19 12.286 6.399 -5.656 1.00 73.10 C ATOM 241 O TYR A 19 11.225 6.990 -5.853 1.00 32.02 O ATOM 242 CB TYR A 19 11.799 4.361 -7.023 1.00 14.30 C ATOM 243 CG TYR A 19 11.939 3.789 -8.416 1.00 13.54 C ATOM 244 CD1 TYR A 19 12.767 2.701 -8.661 1.00 33.35 C ATOM 245 CD2 TYR A 19 11.244 4.338 -9.487 1.00 2.15 C ATOM 246 CE1 TYR A 19 12.898 2.175 -9.931 1.00 44.24 C ATOM 247 CE2 TYR A 19 11.369 3.818 -10.760 1.00 53.23 C ATOM 248 CZ TYR A 19 12.197 2.737 -10.978 1.00 0.03 C ATOM 249 OH TYR A 19 12.325 2.217 -12.245 1.00 51.14 O ATOM 0 H TYR A 19 13.919 4.024 -5.560 1.00 41.34 H new ATOM 0 HA TYR A 19 13.086 5.984 -7.595 1.00 52.40 H new ATOM 0 HB2 TYR A 19 11.874 3.551 -6.298 1.00 14.30 H new ATOM 0 HB3 TYR A 19 10.805 4.794 -6.916 1.00 14.30 H new ATOM 0 HD1 TYR A 19 13.318 2.259 -7.844 1.00 33.35 H new ATOM 0 HD2 TYR A 19 10.595 5.185 -9.321 1.00 2.15 H new ATOM 0 HE1 TYR A 19 13.546 1.328 -10.104 1.00 44.24 H new ATOM 0 HE2 TYR A 19 10.821 4.256 -11.581 1.00 53.23 H new ATOM 0 HH TYR A 19 11.764 2.727 -12.866 1.00 51.14 H new ATOM 259 N GLY A 20 13.009 6.560 -4.552 1.00 63.22 N ATOM 260 CA GLY A 20 12.571 7.461 -3.503 1.00 3.42 C ATOM 261 C GLY A 20 11.598 6.805 -2.544 1.00 1.44 C ATOM 262 O GLY A 20 11.016 7.471 -1.687 1.00 53.32 O ATOM 0 H GLY A 20 13.891 6.082 -4.366 1.00 63.22 H new ATOM 0 HA2 GLY A 20 13.439 7.817 -2.948 1.00 3.42 H new ATOM 0 HA3 GLY A 20 12.100 8.335 -3.952 1.00 3.42 H new ATOM 266 N TYR A 21 11.420 5.497 -2.687 1.00 53.02 N ATOM 267 CA TYR A 21 10.507 4.751 -1.829 1.00 52.30 C ATOM 268 C TYR A 21 11.277 3.914 -0.813 1.00 34.45 C ATOM 269 O TYR A 21 12.276 3.276 -1.145 1.00 4.40 O ATOM 270 CB TYR A 21 9.604 3.849 -2.672 1.00 22.54 C ATOM 271 CG TYR A 21 8.721 4.606 -3.637 1.00 0.51 C ATOM 272 CD1 TYR A 21 9.243 5.154 -4.802 1.00 54.45 C ATOM 273 CD2 TYR A 21 7.366 4.776 -3.383 1.00 74.30 C ATOM 274 CE1 TYR A 21 8.440 5.848 -5.687 1.00 53.30 C ATOM 275 CE2 TYR A 21 6.555 5.467 -4.263 1.00 30.34 C ATOM 276 CZ TYR A 21 7.097 6.001 -5.413 1.00 14.30 C ATOM 277 OH TYR A 21 6.293 6.692 -6.291 1.00 32.31 O ATOM 0 H TYR A 21 11.896 4.931 -3.389 1.00 53.02 H new ATOM 0 HA TYR A 21 9.889 5.468 -1.288 1.00 52.30 H new ATOM 0 HB2 TYR A 21 10.225 3.150 -3.233 1.00 22.54 H new ATOM 0 HB3 TYR A 21 8.976 3.255 -2.008 1.00 22.54 H new ATOM 0 HD1 TYR A 21 10.294 5.036 -5.020 1.00 54.45 H new ATOM 0 HD2 TYR A 21 6.939 4.361 -2.482 1.00 74.30 H new ATOM 0 HE1 TYR A 21 8.862 6.268 -6.588 1.00 53.30 H new ATOM 0 HE2 TYR A 21 5.503 5.588 -4.051 1.00 30.34 H new ATOM 0 HH TYR A 21 5.374 6.707 -5.950 1.00 32.31 H new ATOM 287 N CYS A 22 10.803 3.919 0.429 1.00 53.11 N ATOM 288 CA CYS A 22 11.444 3.161 1.496 1.00 30.31 C ATOM 289 C CYS A 22 11.114 1.675 1.382 1.00 44.15 C ATOM 290 O CYS A 22 10.097 1.297 0.802 1.00 62.01 O ATOM 291 CB CYS A 22 11.002 3.689 2.862 1.00 35.42 C ATOM 292 SG CYS A 22 11.120 5.498 3.034 1.00 53.31 S ATOM 0 H CYS A 22 9.976 4.440 0.721 1.00 53.11 H new ATOM 0 HA CYS A 22 12.523 3.285 1.398 1.00 30.31 H new ATOM 0 HB2 CYS A 22 9.971 3.384 3.041 1.00 35.42 H new ATOM 0 HB3 CYS A 22 11.611 3.221 3.635 1.00 35.42 H new ATOM 297 N GLY A 23 11.983 0.837 1.939 1.00 20.02 N ATOM 298 CA GLY A 23 11.767 -0.597 1.889 1.00 70.20 C ATOM 299 C GLY A 23 12.945 -1.380 2.434 1.00 72.41 C ATOM 300 O GLY A 23 13.742 -0.855 3.211 1.00 32.43 O ATOM 0 H GLY A 23 12.833 1.126 2.424 1.00 20.02 H new ATOM 0 HA2 GLY A 23 10.873 -0.847 2.460 1.00 70.20 H new ATOM 0 HA3 GLY A 23 11.581 -0.898 0.858 1.00 70.20 H new ATOM 304 N SER A 24 13.055 -2.641 2.027 1.00 54.12 N ATOM 305 CA SER A 24 14.141 -3.500 2.484 1.00 53.13 C ATOM 306 C SER A 24 14.800 -4.214 1.308 1.00 73.53 C ATOM 307 O SER A 24 14.512 -3.921 0.148 1.00 11.02 O ATOM 308 CB SER A 24 13.618 -4.526 3.491 1.00 63.32 C ATOM 309 OG SER A 24 14.687 -5.183 4.150 1.00 32.23 O ATOM 0 H SER A 24 12.405 -3.090 1.382 1.00 54.12 H new ATOM 0 HA SER A 24 14.888 -2.873 2.970 1.00 53.13 H new ATOM 0 HB2 SER A 24 12.984 -4.029 4.225 1.00 63.32 H new ATOM 0 HB3 SER A 24 12.997 -5.260 2.978 1.00 63.32 H new ATOM 0 HG SER A 24 15.451 -4.573 4.222 1.00 32.23 H new ATOM 315 N GLY A 25 15.687 -5.155 1.617 1.00 70.43 N ATOM 316 CA GLY A 25 16.374 -5.898 0.576 1.00 11.20 C ATOM 317 C GLY A 25 17.679 -5.246 0.164 1.00 54.35 C ATOM 318 O GLY A 25 17.968 -4.142 0.623 1.00 23.23 O ATOM 0 H GLY A 25 15.942 -5.416 2.569 1.00 70.43 H new ATOM 0 HA2 GLY A 25 16.572 -6.911 0.927 1.00 11.20 H new ATOM 0 HA3 GLY A 25 15.724 -5.984 -0.294 1.00 11.20 H new ATOM 322 N PRO A 26 18.455 -5.946 -0.706 1.00 3.10 N ATOM 323 CA PRO A 26 19.727 -5.416 -1.167 1.00 24.22 C ATOM 324 C PRO A 26 19.518 -4.304 -2.196 1.00 53.21 C ATOM 325 O PRO A 26 20.376 -3.451 -2.419 1.00 65.24 O ATOM 326 CB PRO A 26 20.471 -6.615 -1.731 1.00 65.34 C ATOM 327 CG PRO A 26 19.415 -7.677 -1.991 1.00 21.15 C ATOM 328 CD PRO A 26 18.144 -7.255 -1.271 1.00 62.54 C ATOM 0 HA PRO A 26 20.301 -4.947 -0.368 1.00 24.22 H new ATOM 0 HB2 PRO A 26 20.995 -6.352 -2.650 1.00 65.34 H new ATOM 0 HB3 PRO A 26 21.222 -6.975 -1.028 1.00 65.34 H new ATOM 0 HG2 PRO A 26 19.232 -7.780 -3.061 1.00 21.15 H new ATOM 0 HG3 PRO A 26 19.753 -8.648 -1.631 1.00 21.15 H new ATOM 0 HD2 PRO A 26 17.300 -7.199 -1.958 1.00 62.54 H new ATOM 0 HD3 PRO A 26 17.875 -7.968 -0.492 1.00 62.54 H new ATOM 336 N ALA A 27 18.346 -4.332 -2.823 1.00 20.12 N ATOM 337 CA ALA A 27 17.994 -3.339 -3.830 1.00 3.10 C ATOM 338 C ALA A 27 17.541 -2.035 -3.181 1.00 64.40 C ATOM 339 O ALA A 27 17.278 -1.048 -3.867 1.00 43.43 O ATOM 340 CB ALA A 27 16.907 -3.880 -4.747 1.00 44.42 C ATOM 0 H ALA A 27 17.624 -5.032 -2.651 1.00 20.12 H new ATOM 0 HA ALA A 27 18.884 -3.129 -4.424 1.00 3.10 H new ATOM 0 HB1 ALA A 27 16.654 -3.128 -5.494 1.00 44.42 H new ATOM 0 HB2 ALA A 27 17.266 -4.780 -5.245 1.00 44.42 H new ATOM 0 HB3 ALA A 27 16.021 -4.120 -4.159 1.00 44.42 H new ATOM 346 N TYR A 28 17.452 -2.040 -1.856 1.00 0.23 N ATOM 347 CA TYR A 28 17.028 -0.858 -1.114 1.00 73.24 C ATOM 348 C TYR A 28 18.139 -0.365 -0.193 1.00 31.24 C ATOM 349 O TYR A 28 18.359 0.838 -0.055 1.00 2.55 O ATOM 350 CB TYR A 28 15.772 -1.167 -0.298 1.00 14.43 C ATOM 351 CG TYR A 28 14.512 -1.244 -1.130 1.00 51.13 C ATOM 352 CD1 TYR A 28 14.389 -2.175 -2.154 1.00 73.22 C ATOM 353 CD2 TYR A 28 13.445 -0.385 -0.894 1.00 24.50 C ATOM 354 CE1 TYR A 28 13.240 -2.249 -2.918 1.00 71.20 C ATOM 355 CE2 TYR A 28 12.292 -0.453 -1.652 1.00 24.33 C ATOM 356 CZ TYR A 28 12.194 -1.387 -2.663 1.00 5.54 C ATOM 357 OH TYR A 28 11.048 -1.456 -3.421 1.00 21.33 O ATOM 0 H TYR A 28 17.668 -2.849 -1.273 1.00 0.23 H new ATOM 0 HA TYR A 28 16.802 -0.070 -1.833 1.00 73.24 H new ATOM 0 HB2 TYR A 28 15.912 -2.114 0.223 1.00 14.43 H new ATOM 0 HB3 TYR A 28 15.647 -0.399 0.465 1.00 14.43 H new ATOM 0 HD1 TYR A 28 15.205 -2.852 -2.356 1.00 73.22 H new ATOM 0 HD2 TYR A 28 13.519 0.348 -0.104 1.00 24.50 H new ATOM 0 HE1 TYR A 28 13.161 -2.978 -3.711 1.00 71.20 H new ATOM 0 HE2 TYR A 28 11.472 0.221 -1.454 1.00 24.33 H new ATOM 0 HH TYR A 28 10.409 -0.780 -3.111 1.00 21.33 H new ATOM 367 N CYS A 29 18.837 -1.305 0.436 1.00 2.43 N ATOM 368 CA CYS A 29 19.926 -0.969 1.345 1.00 4.23 C ATOM 369 C CYS A 29 21.270 -1.006 0.622 1.00 34.41 C ATOM 370 O CYS A 29 22.228 -0.355 1.036 1.00 72.03 O ATOM 371 CB CYS A 29 19.946 -1.936 2.531 1.00 53.22 C ATOM 372 SG CYS A 29 18.564 -1.710 3.697 1.00 64.22 S ATOM 0 H CYS A 29 18.668 -2.306 0.333 1.00 2.43 H new ATOM 0 HA CYS A 29 19.759 0.043 1.713 1.00 4.23 H new ATOM 0 HB2 CYS A 29 19.925 -2.958 2.153 1.00 53.22 H new ATOM 0 HB3 CYS A 29 20.886 -1.814 3.070 1.00 53.22 H new ATOM 377 N GLY A 30 21.331 -1.775 -0.462 1.00 11.45 N ATOM 378 CA GLY A 30 22.560 -1.883 -1.225 1.00 62.22 C ATOM 379 C GLY A 30 22.733 -0.745 -2.211 1.00 53.21 C ATOM 380 O GLY A 30 23.415 0.238 -1.921 1.00 62.24 O ATOM 0 H GLY A 30 20.552 -2.324 -0.824 1.00 11.45 H new ATOM 0 HA2 GLY A 30 23.408 -1.899 -0.541 1.00 62.22 H new ATOM 0 HA3 GLY A 30 22.567 -2.831 -1.764 1.00 62.22 H new TER 384 GLY A 30