USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0861 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.645 K(o=-0.64,f=-0.09) USER MOD Single : A 20 SER OG : rot 180:sc= -0.213 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 4.285 -1.044 -2.286 1.00 74.20 N ATOM 17 CA CYS A 2 5.597 -1.675 -2.224 1.00 64.11 C ATOM 18 C CYS A 2 6.643 -0.827 -2.942 1.00 40.22 C ATOM 19 O CYS A 2 6.376 -0.261 -4.002 1.00 43.54 O ATOM 20 CB CYS A 2 5.545 -3.072 -2.845 1.00 34.51 C ATOM 21 SG CYS A 2 4.140 -4.085 -2.279 1.00 21.04 S ATOM 0 HA CYS A 2 5.881 -1.761 -1.175 1.00 64.11 H new ATOM 0 HB2 CYS A 2 5.495 -2.974 -3.929 1.00 34.51 H new ATOM 0 HB3 CYS A 2 6.473 -3.595 -2.614 1.00 34.51 H new ATOM 26 N ARG A 3 7.833 -0.744 -2.357 1.00 64.30 N ATOM 27 CA ARG A 3 8.919 0.035 -2.940 1.00 12.21 C ATOM 28 C ARG A 3 10.216 -0.769 -2.960 1.00 54.20 C ATOM 29 O ARG A 3 10.286 -1.866 -2.406 1.00 62.22 O ATOM 30 CB ARG A 3 9.123 1.332 -2.155 1.00 14.23 C ATOM 31 CG ARG A 3 7.830 2.077 -1.863 1.00 61.00 C ATOM 32 CD ARG A 3 7.892 3.514 -2.357 1.00 13.03 C ATOM 33 NE ARG A 3 6.681 4.260 -2.023 1.00 21.31 N ATOM 34 CZ ARG A 3 6.307 5.371 -2.648 1.00 34.45 C ATOM 35 NH1 ARG A 3 7.044 5.861 -3.634 1.00 4.53 N ATOM 36 NH2 ARG A 3 5.191 5.992 -2.286 1.00 45.54 N ATOM 0 H ARG A 3 8.070 -1.207 -1.479 1.00 64.30 H new ATOM 0 HA ARG A 3 8.647 0.278 -3.967 1.00 12.21 H new ATOM 0 HB2 ARG A 3 9.621 1.102 -1.213 1.00 14.23 H new ATOM 0 HB3 ARG A 3 9.790 1.986 -2.717 1.00 14.23 H new ATOM 0 HG2 ARG A 3 6.996 1.562 -2.341 1.00 61.00 H new ATOM 0 HG3 ARG A 3 7.638 2.068 -0.790 1.00 61.00 H new ATOM 0 HD2 ARG A 3 8.757 4.011 -1.918 1.00 13.03 H new ATOM 0 HD3 ARG A 3 8.035 3.520 -3.438 1.00 13.03 H new ATOM 0 HE ARG A 3 6.091 3.909 -1.269 1.00 21.31 H new ATOM 0 HH11 ARG A 3 7.901 5.385 -3.915 1.00 4.53 H new ATOM 0 HH12 ARG A 3 6.754 6.714 -4.112 1.00 4.53 H new ATOM 0 HH21 ARG A 3 4.621 5.616 -1.528 1.00 45.54 H new ATOM 0 HH22 ARG A 3 4.903 6.845 -2.766 1.00 45.54 H new ATOM 50 N TYR A 4 11.238 -0.216 -3.602 1.00 5.40 N ATOM 51 CA TYR A 4 12.532 -0.882 -3.697 1.00 72.20 C ATOM 52 C TYR A 4 13.415 -0.530 -2.504 1.00 43.22 C ATOM 53 O TYR A 4 12.985 0.162 -1.581 1.00 10.35 O ATOM 54 CB TYR A 4 13.235 -0.494 -4.999 1.00 13.11 C ATOM 55 CG TYR A 4 12.966 0.930 -5.431 1.00 74.20 C ATOM 56 CD1 TYR A 4 13.706 1.985 -4.913 1.00 11.41 C ATOM 57 CD2 TYR A 4 11.971 1.220 -6.356 1.00 73.35 C ATOM 58 CE1 TYR A 4 13.463 3.288 -5.304 1.00 62.01 C ATOM 59 CE2 TYR A 4 11.722 2.519 -6.755 1.00 21.14 C ATOM 60 CZ TYR A 4 12.471 3.549 -6.226 1.00 13.55 C ATOM 61 OH TYR A 4 12.225 4.845 -6.619 1.00 1.25 O ATOM 0 H TYR A 4 11.196 0.692 -4.065 1.00 5.40 H new ATOM 0 HA TYR A 4 12.359 -1.958 -3.693 1.00 72.20 H new ATOM 0 HB2 TYR A 4 14.309 -0.631 -4.877 1.00 13.11 H new ATOM 0 HB3 TYR A 4 12.915 -1.172 -5.791 1.00 13.11 H new ATOM 0 HD1 TYR A 4 14.485 1.784 -4.192 1.00 11.41 H new ATOM 0 HD2 TYR A 4 11.382 0.416 -6.771 1.00 73.35 H new ATOM 0 HE1 TYR A 4 14.046 4.097 -4.890 1.00 62.01 H new ATOM 0 HE2 TYR A 4 10.946 2.727 -7.477 1.00 21.14 H new ATOM 0 HH TYR A 4 11.496 4.855 -7.274 1.00 1.25 H new ATOM 71 N LEU A 5 14.653 -1.010 -2.531 1.00 64.23 N ATOM 72 CA LEU A 5 15.600 -0.746 -1.453 1.00 62.52 C ATOM 73 C LEU A 5 15.693 0.748 -1.164 1.00 3.32 C ATOM 74 O LEU A 5 15.609 1.175 -0.012 1.00 31.31 O ATOM 75 CB LEU A 5 16.982 -1.294 -1.816 1.00 33.33 C ATOM 76 CG LEU A 5 17.965 -1.456 -0.656 1.00 70.30 C ATOM 77 CD1 LEU A 5 19.089 -2.407 -1.038 1.00 40.21 C ATOM 78 CD2 LEU A 5 18.526 -0.104 -0.239 1.00 74.43 C ATOM 0 H LEU A 5 15.025 -1.584 -3.288 1.00 64.23 H new ATOM 0 HA LEU A 5 15.241 -1.249 -0.555 1.00 62.52 H new ATOM 0 HB2 LEU A 5 16.852 -2.265 -2.294 1.00 33.33 H new ATOM 0 HB3 LEU A 5 17.431 -0.632 -2.556 1.00 33.33 H new ATOM 0 HG LEU A 5 17.429 -1.882 0.192 1.00 70.30 H new ATOM 0 HD11 LEU A 5 19.779 -2.510 -0.200 1.00 40.21 H new ATOM 0 HD12 LEU A 5 18.671 -3.383 -1.286 1.00 40.21 H new ATOM 0 HD13 LEU A 5 19.623 -2.011 -1.901 1.00 40.21 H new ATOM 0 HD21 LEU A 5 19.224 -0.239 0.588 1.00 74.43 H new ATOM 0 HD22 LEU A 5 19.046 0.350 -1.082 1.00 74.43 H new ATOM 0 HD23 LEU A 5 17.710 0.547 0.077 1.00 74.43 H new ATOM 90 N PHE A 6 15.865 1.540 -2.217 1.00 45.01 N ATOM 91 CA PHE A 6 15.969 2.988 -2.076 1.00 74.25 C ATOM 92 C PHE A 6 14.592 3.614 -1.877 1.00 14.25 C ATOM 93 O PHE A 6 14.473 4.815 -1.635 1.00 33.43 O ATOM 94 CB PHE A 6 16.643 3.594 -3.309 1.00 2.45 C ATOM 95 CG PHE A 6 18.119 3.324 -3.378 1.00 1.21 C ATOM 96 CD1 PHE A 6 18.593 2.105 -3.834 1.00 32.43 C ATOM 97 CD2 PHE A 6 19.033 4.290 -2.987 1.00 33.33 C ATOM 98 CE1 PHE A 6 19.950 1.853 -3.899 1.00 63.32 C ATOM 99 CE2 PHE A 6 20.391 4.044 -3.050 1.00 62.23 C ATOM 100 CZ PHE A 6 20.851 2.823 -3.506 1.00 14.41 C ATOM 0 H PHE A 6 15.935 1.204 -3.177 1.00 45.01 H new ATOM 0 HA PHE A 6 16.577 3.200 -1.196 1.00 74.25 H new ATOM 0 HB2 PHE A 6 16.167 3.197 -4.206 1.00 2.45 H new ATOM 0 HB3 PHE A 6 16.478 4.671 -3.311 1.00 2.45 H new ATOM 0 HD1 PHE A 6 17.893 1.342 -4.142 1.00 32.43 H new ATOM 0 HD2 PHE A 6 18.680 5.246 -2.629 1.00 33.33 H new ATOM 0 HE1 PHE A 6 20.306 0.898 -4.257 1.00 63.32 H new ATOM 0 HE2 PHE A 6 21.093 4.805 -2.743 1.00 62.23 H new ATOM 0 HZ PHE A 6 21.912 2.628 -3.555 1.00 14.41 H new ATOM 110 N GLY A 7 13.553 2.791 -1.980 1.00 74.11 N ATOM 111 CA GLY A 7 12.198 3.281 -1.809 1.00 14.41 C ATOM 112 C GLY A 7 12.000 3.986 -0.482 1.00 15.43 C ATOM 113 O GLY A 7 11.815 5.202 -0.438 1.00 61.00 O ATOM 0 H GLY A 7 13.626 1.793 -2.179 1.00 74.11 H new ATOM 0 HA2 GLY A 7 11.958 3.967 -2.621 1.00 14.41 H new ATOM 0 HA3 GLY A 7 11.501 2.446 -1.881 1.00 14.41 H new ATOM 117 N GLY A 8 12.036 3.221 0.605 1.00 70.22 N ATOM 118 CA GLY A 8 11.856 3.797 1.925 1.00 74.15 C ATOM 119 C GLY A 8 10.513 3.444 2.533 1.00 71.42 C ATOM 120 O GLY A 8 9.472 3.608 1.896 1.00 12.31 O ATOM 0 H GLY A 8 12.187 2.212 0.595 1.00 70.22 H new ATOM 0 HA2 GLY A 8 12.652 3.447 2.582 1.00 74.15 H new ATOM 0 HA3 GLY A 8 11.949 4.881 1.861 1.00 74.15 H new ATOM 124 N CYS A 9 10.535 2.955 3.768 1.00 31.12 N ATOM 125 CA CYS A 9 9.311 2.575 4.463 1.00 72.23 C ATOM 126 C CYS A 9 9.513 2.600 5.975 1.00 22.10 C ATOM 127 O CYS A 9 10.599 2.915 6.461 1.00 2.32 O ATOM 128 CB CYS A 9 8.860 1.181 4.020 1.00 3.25 C ATOM 129 SG CYS A 9 10.208 -0.041 3.928 1.00 33.33 S ATOM 0 H CYS A 9 11.388 2.812 4.309 1.00 31.12 H new ATOM 0 HA CYS A 9 8.537 3.299 4.206 1.00 72.23 H new ATOM 0 HB2 CYS A 9 8.102 0.818 4.714 1.00 3.25 H new ATOM 0 HB3 CYS A 9 8.386 1.258 3.041 1.00 3.25 H new ATOM 134 N SER A 10 8.460 2.265 6.713 1.00 33.01 N ATOM 135 CA SER A 10 8.520 2.252 8.170 1.00 0.30 C ATOM 136 C SER A 10 8.394 0.830 8.707 1.00 63.45 C ATOM 137 O SER A 10 8.835 0.532 9.816 1.00 25.34 O ATOM 138 CB SER A 10 7.412 3.130 8.755 1.00 32.21 C ATOM 139 OG SER A 10 7.359 3.011 10.166 1.00 35.22 O ATOM 0 H SER A 10 7.555 1.999 6.326 1.00 33.01 H new ATOM 0 HA SER A 10 9.488 2.651 8.472 1.00 0.30 H new ATOM 0 HB2 SER A 10 7.585 4.171 8.481 1.00 32.21 H new ATOM 0 HB3 SER A 10 6.452 2.843 8.326 1.00 32.21 H new ATOM 0 HG SER A 10 6.644 3.583 10.516 1.00 35.22 H new ATOM 145 N SER A 11 7.789 -0.045 7.910 1.00 70.33 N ATOM 146 CA SER A 11 7.601 -1.436 8.305 1.00 71.32 C ATOM 147 C SER A 11 8.085 -2.382 7.210 1.00 25.21 C ATOM 148 O SER A 11 8.217 -1.993 6.049 1.00 11.22 O ATOM 149 CB SER A 11 6.127 -1.706 8.612 1.00 32.42 C ATOM 150 OG SER A 11 5.904 -3.081 8.873 1.00 32.32 O ATOM 0 H SER A 11 7.421 0.185 6.987 1.00 70.33 H new ATOM 0 HA SER A 11 8.191 -1.616 9.204 1.00 71.32 H new ATOM 0 HB2 SER A 11 5.817 -1.114 9.473 1.00 32.42 H new ATOM 0 HB3 SER A 11 5.513 -1.388 7.770 1.00 32.42 H new ATOM 0 HG SER A 11 4.955 -3.227 9.068 1.00 32.32 H new ATOM 156 N THR A 12 8.350 -3.629 7.588 1.00 3.14 N ATOM 157 CA THR A 12 8.821 -4.631 6.641 1.00 24.32 C ATOM 158 C THR A 12 7.711 -5.047 5.683 1.00 21.43 C ATOM 159 O THR A 12 7.976 -5.495 4.568 1.00 61.23 O ATOM 160 CB THR A 12 9.355 -5.882 7.365 1.00 15.14 C ATOM 161 OG1 THR A 12 8.384 -6.354 8.306 1.00 32.32 O ATOM 162 CG2 THR A 12 10.659 -5.575 8.086 1.00 71.33 C ATOM 0 H THR A 12 8.246 -3.969 8.544 1.00 3.14 H new ATOM 0 HA THR A 12 9.633 -4.174 6.075 1.00 24.32 H new ATOM 0 HB THR A 12 9.544 -6.654 6.619 1.00 15.14 H new ATOM 0 HG1 THR A 12 8.730 -7.150 8.761 1.00 32.32 H new ATOM 0 HG21 THR A 12 11.016 -6.473 8.590 1.00 71.33 H new ATOM 0 HG22 THR A 12 11.405 -5.243 7.364 1.00 71.33 H new ATOM 0 HG23 THR A 12 10.491 -4.789 8.822 1.00 71.33 H new ATOM 170 N SER A 13 6.467 -4.896 6.125 1.00 33.05 N ATOM 171 CA SER A 13 5.315 -5.259 5.308 1.00 64.33 C ATOM 172 C SER A 13 5.305 -4.469 4.003 1.00 70.14 C ATOM 173 O SER A 13 4.682 -4.877 3.022 1.00 1.01 O ATOM 174 CB SER A 13 4.017 -5.011 6.078 1.00 2.30 C ATOM 175 OG SER A 13 2.888 -5.387 5.309 1.00 31.33 O ATOM 0 H SER A 13 6.231 -4.524 7.045 1.00 33.05 H new ATOM 0 HA SER A 13 5.389 -6.320 5.070 1.00 64.33 H new ATOM 0 HB2 SER A 13 4.030 -5.575 7.010 1.00 2.30 H new ATOM 0 HB3 SER A 13 3.944 -3.957 6.345 1.00 2.30 H new ATOM 0 HG SER A 13 2.071 -5.220 5.824 1.00 31.33 H new ATOM 181 N ASP A 14 5.999 -3.336 3.999 1.00 70.41 N ATOM 182 CA ASP A 14 6.072 -2.488 2.815 1.00 74.11 C ATOM 183 C ASP A 14 6.941 -3.131 1.739 1.00 50.44 C ATOM 184 O ASP A 14 6.621 -3.073 0.551 1.00 41.02 O ATOM 185 CB ASP A 14 6.627 -1.111 3.181 1.00 15.24 C ATOM 186 CG ASP A 14 6.201 -0.036 2.201 1.00 44.42 C ATOM 187 OD1 ASP A 14 6.633 -0.096 1.030 1.00 14.21 O ATOM 188 OD2 ASP A 14 5.437 0.865 2.604 1.00 53.43 O ATOM 0 H ASP A 14 6.519 -2.984 4.803 1.00 70.41 H new ATOM 0 HA ASP A 14 5.063 -2.371 2.420 1.00 74.11 H new ATOM 0 HB2 ASP A 14 6.290 -0.841 4.182 1.00 15.24 H new ATOM 0 HB3 ASP A 14 7.715 -1.158 3.214 1.00 15.24 H new ATOM 193 N CYS A 15 8.042 -3.742 2.162 1.00 45.43 N ATOM 194 CA CYS A 15 8.960 -4.394 1.235 1.00 13.10 C ATOM 195 C CYS A 15 8.314 -5.626 0.607 1.00 11.30 C ATOM 196 O CYS A 15 7.999 -6.595 1.298 1.00 75.25 O ATOM 197 CB CYS A 15 10.249 -4.792 1.956 1.00 31.02 C ATOM 198 SG CYS A 15 11.170 -3.388 2.662 1.00 0.11 S ATOM 0 H CYS A 15 8.321 -3.800 3.141 1.00 45.43 H new ATOM 0 HA CYS A 15 9.200 -3.686 0.441 1.00 13.10 H new ATOM 0 HB2 CYS A 15 10.004 -5.491 2.756 1.00 31.02 H new ATOM 0 HB3 CYS A 15 10.895 -5.322 1.256 1.00 31.02 H new ATOM 203 N CYS A 16 8.120 -5.580 -0.707 1.00 23.42 N ATOM 204 CA CYS A 16 7.512 -6.691 -1.429 1.00 64.14 C ATOM 205 C CYS A 16 8.461 -7.230 -2.496 1.00 22.51 C ATOM 206 O CYS A 16 8.200 -8.265 -3.110 1.00 33.10 O ATOM 207 CB CYS A 16 6.199 -6.248 -2.077 1.00 11.23 C ATOM 208 SG CYS A 16 5.067 -5.380 -0.943 1.00 42.14 S ATOM 0 H CYS A 16 8.375 -4.785 -1.293 1.00 23.42 H new ATOM 0 HA CYS A 16 7.306 -7.487 -0.714 1.00 64.14 H new ATOM 0 HB2 CYS A 16 6.424 -5.594 -2.920 1.00 11.23 H new ATOM 0 HB3 CYS A 16 5.691 -7.124 -2.480 1.00 11.23 H new ATOM 213 N LYS A 17 9.565 -6.522 -2.711 1.00 34.20 N ATOM 214 CA LYS A 17 10.554 -6.929 -3.701 1.00 45.34 C ATOM 215 C LYS A 17 11.668 -7.746 -3.054 1.00 72.22 C ATOM 216 O LYS A 17 12.838 -7.615 -3.415 1.00 71.40 O ATOM 217 CB LYS A 17 11.147 -5.700 -4.395 1.00 12.32 C ATOM 218 CG LYS A 17 10.260 -5.133 -5.491 1.00 24.45 C ATOM 219 CD LYS A 17 10.403 -5.917 -6.784 1.00 63.43 C ATOM 220 CE LYS A 17 9.658 -5.247 -7.928 1.00 14.43 C ATOM 221 NZ LYS A 17 9.568 -6.129 -9.124 1.00 53.53 N ATOM 0 H LYS A 17 9.797 -5.663 -2.212 1.00 34.20 H new ATOM 0 HA LYS A 17 10.054 -7.552 -4.442 1.00 45.34 H new ATOM 0 HB2 LYS A 17 11.330 -4.925 -3.650 1.00 12.32 H new ATOM 0 HB3 LYS A 17 12.114 -5.966 -4.823 1.00 12.32 H new ATOM 0 HG2 LYS A 17 9.220 -5.153 -5.165 1.00 24.45 H new ATOM 0 HG3 LYS A 17 10.519 -4.089 -5.667 1.00 24.45 H new ATOM 0 HD2 LYS A 17 11.458 -6.009 -7.040 1.00 63.43 H new ATOM 0 HD3 LYS A 17 10.021 -6.928 -6.642 1.00 63.43 H new ATOM 0 HE2 LYS A 17 8.654 -4.978 -7.599 1.00 14.43 H new ATOM 0 HE3 LYS A 17 10.164 -4.320 -8.198 1.00 14.43 H new ATOM 0 HZ1 LYS A 17 9.053 -5.636 -9.881 1.00 53.53 H new ATOM 0 HZ2 LYS A 17 10.526 -6.366 -9.454 1.00 53.53 H new ATOM 0 HZ3 LYS A 17 9.062 -7.003 -8.874 1.00 53.53 H new ATOM 235 N HIS A 18 11.296 -8.591 -2.097 1.00 41.33 N ATOM 236 CA HIS A 18 12.264 -9.431 -1.401 1.00 73.43 C ATOM 237 C HIS A 18 13.256 -8.581 -0.614 1.00 14.51 C ATOM 238 O HIS A 18 14.448 -8.885 -0.563 1.00 70.52 O ATOM 239 CB HIS A 18 13.012 -10.317 -2.398 1.00 42.43 C ATOM 240 CG HIS A 18 12.114 -11.006 -3.379 1.00 22.34 C ATOM 241 ND1 HIS A 18 11.701 -12.313 -3.230 1.00 71.51 N ATOM 242 CD2 HIS A 18 11.548 -10.562 -4.525 1.00 63.32 C ATOM 243 CE1 HIS A 18 10.921 -12.644 -4.244 1.00 21.21 C ATOM 244 NE2 HIS A 18 10.812 -11.599 -5.044 1.00 1.10 N ATOM 0 H HIS A 18 10.332 -8.712 -1.786 1.00 41.33 H new ATOM 0 HA HIS A 18 11.720 -10.064 -0.700 1.00 73.43 H new ATOM 0 HB2 HIS A 18 13.733 -9.708 -2.944 1.00 42.43 H new ATOM 0 HB3 HIS A 18 13.580 -11.068 -1.849 1.00 42.43 H new ATOM 0 HD2 HIS A 18 11.655 -9.576 -4.952 1.00 63.32 H new ATOM 0 HE1 HIS A 18 10.452 -13.606 -4.393 1.00 21.21 H new ATOM 0 HE2 HIS A 18 10.269 -11.567 -5.907 1.00 1.10 H new ATOM 252 N LEU A 19 12.756 -7.513 -0.002 1.00 0.51 N ATOM 253 CA LEU A 19 13.598 -6.616 0.783 1.00 64.53 C ATOM 254 C LEU A 19 13.140 -6.572 2.237 1.00 72.31 C ATOM 255 O LEU A 19 12.031 -6.998 2.562 1.00 45.11 O ATOM 256 CB LEU A 19 13.574 -5.208 0.185 1.00 22.44 C ATOM 257 CG LEU A 19 14.006 -5.092 -1.277 1.00 33.21 C ATOM 258 CD1 LEU A 19 13.134 -4.086 -2.012 1.00 43.12 C ATOM 259 CD2 LEU A 19 15.473 -4.699 -1.370 1.00 52.23 C ATOM 0 H LEU A 19 11.772 -7.247 -0.034 1.00 0.51 H new ATOM 0 HA LEU A 19 14.618 -6.998 0.755 1.00 64.53 H new ATOM 0 HB2 LEU A 19 12.562 -4.813 0.276 1.00 22.44 H new ATOM 0 HB3 LEU A 19 14.221 -4.569 0.786 1.00 22.44 H new ATOM 0 HG LEU A 19 13.881 -6.065 -1.752 1.00 33.21 H new ATOM 0 HD11 LEU A 19 13.456 -4.016 -3.051 1.00 43.12 H new ATOM 0 HD12 LEU A 19 12.094 -4.410 -1.975 1.00 43.12 H new ATOM 0 HD13 LEU A 19 13.226 -3.109 -1.537 1.00 43.12 H new ATOM 0 HD21 LEU A 19 15.763 -4.621 -2.418 1.00 52.23 H new ATOM 0 HD22 LEU A 19 15.624 -3.737 -0.879 1.00 52.23 H new ATOM 0 HD23 LEU A 19 16.084 -5.457 -0.880 1.00 52.23 H new ATOM 271 N SER A 20 13.999 -6.053 3.107 1.00 3.45 N ATOM 272 CA SER A 20 13.683 -5.954 4.528 1.00 43.14 C ATOM 273 C SER A 20 13.779 -4.508 5.006 1.00 32.42 C ATOM 274 O SER A 20 14.841 -3.889 4.940 1.00 0.01 O ATOM 275 CB SER A 20 14.628 -6.837 5.345 1.00 63.14 C ATOM 276 OG SER A 20 14.188 -8.184 5.353 1.00 50.01 O ATOM 0 H SER A 20 14.920 -5.694 2.854 1.00 3.45 H new ATOM 0 HA SER A 20 12.659 -6.299 4.672 1.00 43.14 H new ATOM 0 HB2 SER A 20 15.634 -6.782 4.928 1.00 63.14 H new ATOM 0 HB3 SER A 20 14.686 -6.464 6.368 1.00 63.14 H new ATOM 0 HG SER A 20 14.810 -8.728 5.880 1.00 50.01 H new ATOM 282 N CYS A 21 12.661 -3.976 5.489 1.00 73.45 N ATOM 283 CA CYS A 21 12.616 -2.604 5.978 1.00 34.14 C ATOM 284 C CYS A 21 13.253 -2.499 7.361 1.00 14.11 C ATOM 285 O CYS A 21 12.684 -2.953 8.354 1.00 14.51 O ATOM 286 CB CYS A 21 11.170 -2.107 6.032 1.00 53.22 C ATOM 287 SG CYS A 21 10.985 -0.321 5.720 1.00 65.53 S ATOM 0 H CYS A 21 11.774 -4.475 5.552 1.00 73.45 H new ATOM 0 HA CYS A 21 13.182 -1.979 5.287 1.00 34.14 H new ATOM 0 HB2 CYS A 21 10.581 -2.656 5.298 1.00 53.22 H new ATOM 0 HB3 CYS A 21 10.754 -2.339 7.012 1.00 53.22 H new ATOM 292 N ARG A 22 14.436 -1.897 7.417 1.00 63.31 N ATOM 293 CA ARG A 22 15.151 -1.733 8.677 1.00 63.12 C ATOM 294 C ARG A 22 14.588 -0.560 9.473 1.00 54.42 C ATOM 295 O ARG A 22 14.337 0.513 8.923 1.00 35.22 O ATOM 296 CB ARG A 22 16.643 -1.517 8.417 1.00 42.03 C ATOM 297 CG ARG A 22 17.348 -2.742 7.857 1.00 33.23 C ATOM 298 CD ARG A 22 18.814 -2.459 7.569 1.00 54.31 C ATOM 299 NE ARG A 22 19.623 -2.473 8.784 1.00 2.34 N ATOM 300 CZ ARG A 22 19.929 -3.580 9.451 1.00 31.21 C ATOM 301 NH1 ARG A 22 19.495 -4.757 9.022 1.00 31.32 N ATOM 302 NH2 ARG A 22 20.671 -3.512 10.549 1.00 14.42 N ATOM 0 H ARG A 22 14.920 -1.515 6.605 1.00 63.31 H new ATOM 0 HA ARG A 22 15.019 -2.643 9.262 1.00 63.12 H new ATOM 0 HB2 ARG A 22 16.765 -0.688 7.720 1.00 42.03 H new ATOM 0 HB3 ARG A 22 17.127 -1.224 9.349 1.00 42.03 H new ATOM 0 HG2 ARG A 22 17.268 -3.565 8.567 1.00 33.23 H new ATOM 0 HG3 ARG A 22 16.851 -3.062 6.941 1.00 33.23 H new ATOM 0 HD2 ARG A 22 19.196 -3.203 6.870 1.00 54.31 H new ATOM 0 HD3 ARG A 22 18.907 -1.488 7.083 1.00 54.31 H new ATOM 0 HE ARG A 22 19.973 -1.584 9.140 1.00 2.34 H new ATOM 0 HH11 ARG A 22 18.925 -4.814 8.178 1.00 31.32 H new ATOM 0 HH12 ARG A 22 19.731 -5.606 9.536 1.00 31.32 H new ATOM 0 HH21 ARG A 22 21.007 -2.608 10.882 1.00 14.42 H new ATOM 0 HH22 ARG A 22 20.905 -4.363 11.060 1.00 14.42 H new ATOM 316 N SER A 23 14.391 -0.771 10.770 1.00 32.42 N ATOM 317 CA SER A 23 13.853 0.267 11.641 1.00 33.12 C ATOM 318 C SER A 23 14.920 1.307 11.970 1.00 34.32 C ATOM 319 O SER A 23 14.637 2.322 12.607 1.00 62.11 O ATOM 320 CB SER A 23 13.311 -0.351 12.932 1.00 41.31 C ATOM 321 OG SER A 23 12.321 0.477 13.517 1.00 3.53 O ATOM 0 H SER A 23 14.596 -1.652 11.241 1.00 32.42 H new ATOM 0 HA SER A 23 13.038 0.763 11.114 1.00 33.12 H new ATOM 0 HB2 SER A 23 12.889 -1.333 12.719 1.00 41.31 H new ATOM 0 HB3 SER A 23 14.128 -0.501 13.638 1.00 41.31 H new ATOM 0 HG SER A 23 11.990 0.060 14.339 1.00 3.53 H new ATOM 327 N ASP A 24 16.146 1.046 11.532 1.00 60.43 N ATOM 328 CA ASP A 24 17.257 1.958 11.778 1.00 55.22 C ATOM 329 C ASP A 24 17.205 3.147 10.823 1.00 60.32 C ATOM 330 O ASP A 24 17.126 4.298 11.253 1.00 75.55 O ATOM 331 CB ASP A 24 18.590 1.225 11.628 1.00 62.24 C ATOM 332 CG ASP A 24 19.008 0.516 12.901 1.00 0.42 C ATOM 333 OD1 ASP A 24 19.372 1.210 13.873 1.00 4.23 O ATOM 334 OD2 ASP A 24 18.971 -0.732 12.926 1.00 45.23 O ATOM 0 H ASP A 24 16.396 0.210 11.004 1.00 60.43 H new ATOM 0 HA ASP A 24 17.170 2.330 12.799 1.00 55.22 H new ATOM 0 HB2 ASP A 24 18.512 0.498 10.820 1.00 62.24 H new ATOM 0 HB3 ASP A 24 19.363 1.938 11.342 1.00 62.24 H new ATOM 339 N TRP A 25 17.252 2.860 9.527 1.00 30.10 N ATOM 340 CA TRP A 25 17.212 3.906 8.511 1.00 32.31 C ATOM 341 C TRP A 25 15.808 4.051 7.935 1.00 72.04 C ATOM 342 O TRP A 25 15.516 5.009 7.218 1.00 72.40 O ATOM 343 CB TRP A 25 18.207 3.596 7.391 1.00 33.04 C ATOM 344 CG TRP A 25 19.553 4.221 7.603 1.00 34.30 C ATOM 345 CD1 TRP A 25 20.410 3.989 8.640 1.00 31.45 C ATOM 346 CD2 TRP A 25 20.194 5.182 6.757 1.00 32.34 C ATOM 347 NE1 TRP A 25 21.546 4.748 8.491 1.00 75.53 N ATOM 348 CE2 TRP A 25 21.438 5.487 7.343 1.00 40.40 C ATOM 349 CE3 TRP A 25 19.839 5.812 5.562 1.00 43.13 C ATOM 350 CZ2 TRP A 25 22.325 6.396 6.773 1.00 45.22 C ATOM 351 CZ3 TRP A 25 20.721 6.714 4.997 1.00 20.03 C ATOM 352 CH2 TRP A 25 21.952 6.999 5.602 1.00 25.31 C ATOM 0 H TRP A 25 17.318 1.913 9.155 1.00 30.10 H new ATOM 0 HA TRP A 25 17.490 4.848 8.983 1.00 32.31 H new ATOM 0 HB2 TRP A 25 18.325 2.516 7.308 1.00 33.04 H new ATOM 0 HB3 TRP A 25 17.797 3.946 6.443 1.00 33.04 H new ATOM 0 HD1 TRP A 25 20.223 3.309 9.458 1.00 31.45 H new ATOM 0 HE1 TRP A 25 22.340 4.759 9.131 1.00 75.53 H new ATOM 0 HE3 TRP A 25 18.892 5.598 5.088 1.00 43.13 H new ATOM 0 HZ2 TRP A 25 23.274 6.618 7.238 1.00 45.22 H new ATOM 0 HZ3 TRP A 25 20.457 7.207 4.073 1.00 20.03 H new ATOM 0 HH2 TRP A 25 22.620 7.708 5.136 1.00 25.31 H new ATOM 363 N LYS A 26 14.941 3.095 8.252 1.00 51.24 N ATOM 364 CA LYS A 26 13.566 3.117 7.767 1.00 41.14 C ATOM 365 C LYS A 26 13.523 2.997 6.247 1.00 44.15 C ATOM 366 O LYS A 26 12.874 3.794 5.569 1.00 2.53 O ATOM 367 CB LYS A 26 12.869 4.406 8.207 1.00 54.22 C ATOM 368 CG LYS A 26 13.052 4.724 9.681 1.00 43.45 C ATOM 369 CD LYS A 26 12.287 5.975 10.081 1.00 61.33 C ATOM 370 CE LYS A 26 13.036 7.238 9.684 1.00 61.54 C ATOM 371 NZ LYS A 26 12.117 8.397 9.512 1.00 21.30 N ATOM 0 H LYS A 26 15.167 2.295 8.843 1.00 51.24 H new ATOM 0 HA LYS A 26 13.042 2.263 8.196 1.00 41.14 H new ATOM 0 HB2 LYS A 26 13.252 5.237 7.614 1.00 54.22 H new ATOM 0 HB3 LYS A 26 11.804 4.325 7.991 1.00 54.22 H new ATOM 0 HG2 LYS A 26 12.711 3.880 10.281 1.00 43.45 H new ATOM 0 HG3 LYS A 26 14.112 4.860 9.896 1.00 43.45 H new ATOM 0 HD2 LYS A 26 11.305 5.969 9.608 1.00 61.33 H new ATOM 0 HD3 LYS A 26 12.121 5.972 11.158 1.00 61.33 H new ATOM 0 HE2 LYS A 26 13.779 7.474 10.446 1.00 61.54 H new ATOM 0 HE3 LYS A 26 13.577 7.062 8.754 1.00 61.54 H new ATOM 0 HZ1 LYS A 26 12.666 9.238 9.242 1.00 21.30 H new ATOM 0 HZ2 LYS A 26 11.423 8.182 8.768 1.00 21.30 H new ATOM 0 HZ3 LYS A 26 11.619 8.581 10.406 1.00 21.30 H new ATOM 385 N TYR A 27 14.217 1.996 5.717 1.00 23.21 N ATOM 386 CA TYR A 27 14.259 1.772 4.277 1.00 41.31 C ATOM 387 C TYR A 27 14.493 0.298 3.961 1.00 41.21 C ATOM 388 O TYR A 27 15.181 -0.406 4.700 1.00 21.15 O ATOM 389 CB TYR A 27 15.359 2.623 3.639 1.00 30.14 C ATOM 390 CG TYR A 27 16.741 2.025 3.773 1.00 22.22 C ATOM 391 CD1 TYR A 27 17.252 1.676 5.018 1.00 53.55 C ATOM 392 CD2 TYR A 27 17.536 1.807 2.655 1.00 44.13 C ATOM 393 CE1 TYR A 27 18.514 1.131 5.144 1.00 22.53 C ATOM 394 CE2 TYR A 27 18.800 1.260 2.772 1.00 53.22 C ATOM 395 CZ TYR A 27 19.284 0.924 4.019 1.00 42.13 C ATOM 396 OH TYR A 27 20.542 0.379 4.141 1.00 51.24 O ATOM 0 H TYR A 27 14.759 1.326 6.264 1.00 23.21 H new ATOM 0 HA TYR A 27 13.295 2.065 3.861 1.00 41.31 H new ATOM 0 HB2 TYR A 27 15.133 2.761 2.582 1.00 30.14 H new ATOM 0 HB3 TYR A 27 15.354 3.612 4.098 1.00 30.14 H new ATOM 0 HD1 TYR A 27 16.651 1.834 5.902 1.00 53.55 H new ATOM 0 HD2 TYR A 27 17.160 2.069 1.677 1.00 44.13 H new ATOM 0 HE1 TYR A 27 18.896 0.868 6.119 1.00 22.53 H new ATOM 0 HE2 TYR A 27 19.405 1.097 1.892 1.00 53.22 H new ATOM 0 HH TYR A 27 20.951 0.298 3.254 1.00 51.24 H new ATOM 406 N CYS A 28 13.916 -0.162 2.856 1.00 60.00 N ATOM 407 CA CYS A 28 14.060 -1.552 2.439 1.00 2.42 C ATOM 408 C CYS A 28 15.533 -1.930 2.306 1.00 14.33 C ATOM 409 O CYS A 28 16.384 -1.075 2.065 1.00 2.22 O ATOM 410 CB CYS A 28 13.340 -1.784 1.109 1.00 24.33 C ATOM 411 SG CYS A 28 11.546 -2.051 1.272 1.00 53.21 S ATOM 0 H CYS A 28 13.344 0.408 2.233 1.00 60.00 H new ATOM 0 HA CYS A 28 13.609 -2.184 3.204 1.00 2.42 H new ATOM 0 HB2 CYS A 28 13.511 -0.925 0.461 1.00 24.33 H new ATOM 0 HB3 CYS A 28 13.782 -2.649 0.615 1.00 24.33 H new ATOM 416 N ALA A 29 15.824 -3.217 2.465 1.00 11.42 N ATOM 417 CA ALA A 29 17.192 -3.709 2.361 1.00 50.32 C ATOM 418 C ALA A 29 17.246 -5.018 1.581 1.00 24.35 C ATOM 419 O ALA A 29 16.362 -5.865 1.710 1.00 50.21 O ATOM 420 CB ALA A 29 17.794 -3.891 3.746 1.00 24.20 C ATOM 0 H ALA A 29 15.131 -3.938 2.666 1.00 11.42 H new ATOM 0 HA ALA A 29 17.779 -2.968 1.817 1.00 50.32 H new ATOM 0 HB1 ALA A 29 18.816 -4.259 3.653 1.00 24.20 H new ATOM 0 HB2 ALA A 29 17.799 -2.935 4.269 1.00 24.20 H new ATOM 0 HB3 ALA A 29 17.199 -4.610 4.310 1.00 24.20 H new ATOM 426 N TRP A 30 18.288 -5.177 0.774 1.00 65.52 N ATOM 427 CA TRP A 30 18.457 -6.385 -0.027 1.00 50.32 C ATOM 428 C TRP A 30 18.902 -7.556 0.841 1.00 64.20 C ATOM 429 O TRP A 30 19.314 -7.371 1.986 1.00 4.42 O ATOM 430 CB TRP A 30 19.476 -6.144 -1.142 1.00 40.40 C ATOM 431 CG TRP A 30 18.847 -5.776 -2.452 1.00 64.21 C ATOM 432 CD1 TRP A 30 19.177 -4.719 -3.251 1.00 53.32 C ATOM 433 CD2 TRP A 30 17.780 -6.464 -3.113 1.00 61.23 C ATOM 434 NE1 TRP A 30 18.378 -4.708 -4.369 1.00 43.04 N ATOM 435 CE2 TRP A 30 17.514 -5.769 -4.309 1.00 52.21 C ATOM 436 CE3 TRP A 30 17.025 -7.601 -2.813 1.00 11.11 C ATOM 437 CZ2 TRP A 30 16.524 -6.174 -5.201 1.00 1.23 C ATOM 438 CZ3 TRP A 30 16.043 -8.001 -3.699 1.00 32.42 C ATOM 439 CH2 TRP A 30 15.800 -7.290 -4.881 1.00 71.13 C ATOM 0 H TRP A 30 19.029 -4.486 0.656 1.00 65.52 H new ATOM 0 HA TRP A 30 17.494 -6.633 -0.472 1.00 50.32 H new ATOM 0 HB2 TRP A 30 20.156 -5.348 -0.837 1.00 40.40 H new ATOM 0 HB3 TRP A 30 20.077 -7.043 -1.276 1.00 40.40 H new ATOM 0 HD1 TRP A 30 19.952 -3.998 -3.036 1.00 53.32 H new ATOM 0 HE1 TRP A 30 18.421 -4.021 -5.122 1.00 43.04 H new ATOM 0 HE3 TRP A 30 17.206 -8.157 -1.905 1.00 11.11 H new ATOM 0 HZ2 TRP A 30 16.335 -5.627 -6.113 1.00 1.23 H new ATOM 0 HZ3 TRP A 30 15.452 -8.877 -3.476 1.00 32.42 H new ATOM 0 HH2 TRP A 30 15.026 -7.629 -5.553 1.00 71.13 H new ATOM 450 N ASP A 31 18.818 -8.762 0.289 1.00 15.43 N ATOM 451 CA ASP A 31 19.214 -9.964 1.014 1.00 55.33 C ATOM 452 C ASP A 31 18.526 -10.029 2.374 1.00 24.51 C ATOM 453 O ASP A 31 19.069 -10.585 3.329 1.00 54.14 O ATOM 454 CB ASP A 31 20.732 -10.000 1.193 1.00 0.22 C ATOM 455 CG ASP A 31 21.472 -9.499 -0.032 1.00 12.03 C ATOM 456 OD1 ASP A 31 21.373 -10.151 -1.092 1.00 13.11 O ATOM 457 OD2 ASP A 31 22.151 -8.455 0.070 1.00 34.42 O ATOM 0 H ASP A 31 18.479 -8.933 -0.658 1.00 15.43 H new ATOM 0 HA ASP A 31 18.905 -10.830 0.429 1.00 55.33 H new ATOM 0 HB2 ASP A 31 21.008 -9.392 2.054 1.00 0.22 H new ATOM 0 HB3 ASP A 31 21.045 -11.021 1.411 1.00 0.22 H new ATOM 462 N GLY A 32 17.329 -9.457 2.455 1.00 30.01 N ATOM 463 CA GLY A 32 16.588 -9.461 3.703 1.00 50.41 C ATOM 464 C GLY A 32 17.376 -8.855 4.847 1.00 3.12 C ATOM 465 O GLY A 32 17.739 -7.679 4.808 1.00 11.41 O ATOM 0 H GLY A 32 16.859 -8.991 1.679 1.00 30.01 H new ATOM 0 HA2 GLY A 32 15.659 -8.906 3.572 1.00 50.41 H new ATOM 0 HA3 GLY A 32 16.315 -10.485 3.956 1.00 50.41 H new