USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 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 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= -0.0197 X(o=-0.02,f=-0.02) USER MOD Single : A 20 SER OG : rot 180:sc= -0.014 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0485 USER MOD Single : A 26 LYS NZ :NH3+ -110:sc= -0.626 (180deg=-0.826) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 4.171 -1.159 -2.124 1.00 12.55 N ATOM 17 CA CYS A 2 5.506 -1.743 -2.080 1.00 52.12 C ATOM 18 C CYS A 2 6.506 -0.871 -2.834 1.00 72.45 C ATOM 19 O CYS A 2 6.187 -0.306 -3.881 1.00 31.23 O ATOM 20 CB CYS A 2 5.488 -3.152 -2.677 1.00 42.51 C ATOM 21 SG CYS A 2 4.136 -4.204 -2.059 1.00 25.45 S ATOM 0 HA CYS A 2 5.817 -1.802 -1.037 1.00 52.12 H new ATOM 0 HB2 CYS A 2 5.407 -3.075 -3.761 1.00 42.51 H new ATOM 0 HB3 CYS A 2 6.440 -3.638 -2.462 1.00 42.51 H new ATOM 26 N ARG A 3 7.716 -0.768 -2.296 1.00 3.22 N ATOM 27 CA ARG A 3 8.763 0.035 -2.917 1.00 12.12 C ATOM 28 C ARG A 3 10.078 -0.736 -2.973 1.00 5.23 C ATOM 29 O ARG A 3 10.195 -1.826 -2.413 1.00 21.21 O ATOM 30 CB ARG A 3 8.958 1.342 -2.146 1.00 55.10 C ATOM 31 CG ARG A 3 7.659 2.075 -1.852 1.00 51.35 C ATOM 32 CD ARG A 3 7.689 3.498 -2.387 1.00 45.45 C ATOM 33 NE ARG A 3 6.442 4.210 -2.122 1.00 1.04 N ATOM 34 CZ ARG A 3 6.090 5.332 -2.739 1.00 43.31 C ATOM 35 NH1 ARG A 3 6.887 5.868 -3.653 1.00 63.45 N ATOM 36 NH2 ARG A 3 4.939 5.921 -2.443 1.00 12.24 N ATOM 0 H ARG A 3 7.996 -1.230 -1.431 1.00 3.22 H new ATOM 0 HA ARG A 3 8.453 0.265 -3.936 1.00 12.12 H new ATOM 0 HB2 ARG A 3 9.465 1.127 -1.205 1.00 55.10 H new ATOM 0 HB3 ARG A 3 9.614 1.998 -2.719 1.00 55.10 H new ATOM 0 HG2 ARG A 3 6.825 1.534 -2.300 1.00 51.35 H new ATOM 0 HG3 ARG A 3 7.486 2.093 -0.776 1.00 51.35 H new ATOM 0 HD2 ARG A 3 8.519 4.039 -1.932 1.00 45.45 H new ATOM 0 HD3 ARG A 3 7.873 3.477 -3.461 1.00 45.45 H new ATOM 0 HE ARG A 3 5.806 3.824 -1.424 1.00 1.04 H new ATOM 0 HH11 ARG A 3 7.773 5.418 -3.884 1.00 63.45 H new ATOM 0 HH12 ARG A 3 6.614 6.730 -4.125 1.00 63.45 H new ATOM 0 HH21 ARG A 3 4.323 5.512 -1.741 1.00 12.24 H new ATOM 0 HH22 ARG A 3 4.670 6.783 -2.918 1.00 12.24 H new ATOM 50 N TYR A 4 11.066 -0.162 -3.652 1.00 34.33 N ATOM 51 CA TYR A 4 12.372 -0.796 -3.783 1.00 71.55 C ATOM 52 C TYR A 4 13.274 -0.436 -2.607 1.00 35.23 C ATOM 53 O TYR A 4 12.849 0.237 -1.667 1.00 14.13 O ATOM 54 CB TYR A 4 13.036 -0.377 -5.096 1.00 52.01 C ATOM 55 CG TYR A 4 12.726 1.046 -5.504 1.00 33.41 C ATOM 56 CD1 TYR A 4 13.447 2.112 -4.980 1.00 73.24 C ATOM 57 CD2 TYR A 4 11.711 1.324 -6.412 1.00 24.33 C ATOM 58 CE1 TYR A 4 13.167 3.413 -5.349 1.00 54.34 C ATOM 59 CE2 TYR A 4 11.425 2.622 -6.788 1.00 23.24 C ATOM 60 CZ TYR A 4 12.155 3.663 -6.254 1.00 4.14 C ATOM 61 OH TYR A 4 11.873 4.958 -6.624 1.00 74.35 O ATOM 0 H TYR A 4 10.987 0.741 -4.120 1.00 34.33 H new ATOM 0 HA TYR A 4 12.224 -1.876 -3.786 1.00 71.55 H new ATOM 0 HB2 TYR A 4 14.116 -0.492 -5.000 1.00 52.01 H new ATOM 0 HB3 TYR A 4 12.713 -1.052 -5.889 1.00 52.01 H new ATOM 0 HD1 TYR A 4 14.240 1.920 -4.272 1.00 73.24 H new ATOM 0 HD2 TYR A 4 11.136 0.511 -6.831 1.00 24.33 H new ATOM 0 HE1 TYR A 4 13.737 4.230 -4.932 1.00 54.34 H new ATOM 0 HE2 TYR A 4 10.634 2.820 -7.496 1.00 23.24 H new ATOM 0 HH TYR A 4 11.135 4.961 -7.268 1.00 74.35 H new ATOM 71 N LEU A 5 14.521 -0.889 -2.666 1.00 1.23 N ATOM 72 CA LEU A 5 15.485 -0.615 -1.606 1.00 4.40 C ATOM 73 C LEU A 5 15.558 0.880 -1.309 1.00 34.33 C ATOM 74 O LEU A 5 15.489 1.297 -0.152 1.00 41.45 O ATOM 75 CB LEU A 5 16.869 -1.135 -2.001 1.00 14.01 C ATOM 76 CG LEU A 5 17.911 -1.186 -0.883 1.00 52.12 C ATOM 77 CD1 LEU A 5 18.982 -2.218 -1.199 1.00 31.41 C ATOM 78 CD2 LEU A 5 18.535 0.186 -0.673 1.00 61.12 C ATOM 0 H LEU A 5 14.889 -1.448 -3.436 1.00 1.23 H new ATOM 0 HA LEU A 5 15.153 -1.131 -0.705 1.00 4.40 H new ATOM 0 HB2 LEU A 5 16.755 -2.139 -2.410 1.00 14.01 H new ATOM 0 HB3 LEU A 5 17.256 -0.506 -2.803 1.00 14.01 H new ATOM 0 HG LEU A 5 17.412 -1.481 0.040 1.00 52.12 H new ATOM 0 HD11 LEU A 5 19.715 -2.240 -0.393 1.00 31.41 H new ATOM 0 HD12 LEU A 5 18.522 -3.201 -1.299 1.00 31.41 H new ATOM 0 HD13 LEU A 5 19.478 -1.953 -2.133 1.00 31.41 H new ATOM 0 HD21 LEU A 5 19.274 0.131 0.126 1.00 61.12 H new ATOM 0 HD22 LEU A 5 19.020 0.510 -1.594 1.00 61.12 H new ATOM 0 HD23 LEU A 5 17.759 0.901 -0.401 1.00 61.12 H new ATOM 90 N PHE A 6 15.694 1.681 -2.360 1.00 1.00 N ATOM 91 CA PHE A 6 15.774 3.130 -2.212 1.00 21.50 C ATOM 92 C PHE A 6 14.390 3.730 -1.984 1.00 1.24 C ATOM 93 O PHE A 6 14.251 4.933 -1.768 1.00 4.31 O ATOM 94 CB PHE A 6 16.416 3.756 -3.452 1.00 31.51 C ATOM 95 CG PHE A 6 17.716 3.114 -3.843 1.00 24.34 C ATOM 96 CD1 PHE A 6 18.883 3.408 -3.156 1.00 22.43 C ATOM 97 CD2 PHE A 6 17.772 2.217 -4.897 1.00 61.42 C ATOM 98 CE1 PHE A 6 20.082 2.818 -3.512 1.00 54.43 C ATOM 99 CE2 PHE A 6 18.967 1.624 -5.258 1.00 44.10 C ATOM 100 CZ PHE A 6 20.124 1.926 -4.566 1.00 12.23 C ATOM 0 H PHE A 6 15.751 1.352 -3.324 1.00 1.00 H new ATOM 0 HA PHE A 6 16.393 3.348 -1.342 1.00 21.50 H new ATOM 0 HB2 PHE A 6 15.719 3.685 -4.287 1.00 31.51 H new ATOM 0 HB3 PHE A 6 16.585 4.817 -3.267 1.00 31.51 H new ATOM 0 HD1 PHE A 6 18.856 4.106 -2.333 1.00 22.43 H new ATOM 0 HD2 PHE A 6 16.871 1.978 -5.443 1.00 61.42 H new ATOM 0 HE1 PHE A 6 20.984 3.054 -2.967 1.00 54.43 H new ATOM 0 HE2 PHE A 6 18.996 0.925 -6.081 1.00 44.10 H new ATOM 0 HZ PHE A 6 21.059 1.466 -4.848 1.00 12.23 H new ATOM 110 N GLY A 7 13.368 2.882 -2.034 1.00 35.44 N ATOM 111 CA GLY A 7 12.008 3.346 -1.831 1.00 54.13 C ATOM 112 C GLY A 7 11.826 4.047 -0.500 1.00 4.14 C ATOM 113 O GLY A 7 11.621 5.259 -0.451 1.00 55.00 O ATOM 0 H GLY A 7 13.457 1.882 -2.212 1.00 35.44 H new ATOM 0 HA2 GLY A 7 11.736 4.028 -2.637 1.00 54.13 H new ATOM 0 HA3 GLY A 7 11.326 2.498 -1.887 1.00 54.13 H new ATOM 117 N GLY A 8 11.902 3.282 0.585 1.00 14.24 N ATOM 118 CA GLY A 8 11.740 3.855 1.909 1.00 24.52 C ATOM 119 C GLY A 8 10.416 3.480 2.545 1.00 4.24 C ATOM 120 O GLY A 8 9.361 3.614 1.925 1.00 1.01 O ATOM 0 H GLY A 8 12.073 2.276 0.571 1.00 14.24 H new ATOM 0 HA2 GLY A 8 12.555 3.519 2.549 1.00 24.52 H new ATOM 0 HA3 GLY A 8 11.813 4.941 1.843 1.00 24.52 H new ATOM 124 N CYS A 9 10.471 3.008 3.786 1.00 34.02 N ATOM 125 CA CYS A 9 9.267 2.611 4.507 1.00 62.51 C ATOM 126 C CYS A 9 9.498 2.651 6.015 1.00 51.32 C ATOM 127 O CYS A 9 10.587 2.991 6.478 1.00 73.22 O ATOM 128 CB CYS A 9 8.835 1.205 4.084 1.00 51.21 C ATOM 129 SG CYS A 9 10.206 0.012 3.958 1.00 54.04 S ATOM 0 H CYS A 9 11.336 2.891 4.313 1.00 34.02 H new ATOM 0 HA CYS A 9 8.475 3.318 4.259 1.00 62.51 H new ATOM 0 HB2 CYS A 9 8.106 0.829 4.802 1.00 51.21 H new ATOM 0 HB3 CYS A 9 8.331 1.266 3.119 1.00 51.21 H new ATOM 134 N SER A 10 8.465 2.302 6.775 1.00 1.55 N ATOM 135 CA SER A 10 8.553 2.302 8.231 1.00 4.40 C ATOM 136 C SER A 10 8.498 0.879 8.779 1.00 51.45 C ATOM 137 O SER A 10 8.972 0.608 9.882 1.00 51.04 O ATOM 138 CB SER A 10 7.420 3.137 8.832 1.00 64.42 C ATOM 139 OG SER A 10 6.195 2.886 8.166 1.00 14.43 O ATOM 0 H SER A 10 7.558 2.016 6.407 1.00 1.55 H new ATOM 0 HA SER A 10 9.509 2.744 8.512 1.00 4.40 H new ATOM 0 HB2 SER A 10 7.316 2.905 9.892 1.00 64.42 H new ATOM 0 HB3 SER A 10 7.667 4.196 8.760 1.00 64.42 H new ATOM 0 HG SER A 10 5.486 3.430 8.569 1.00 14.43 H new ATOM 145 N SER A 11 7.915 -0.026 7.999 1.00 41.43 N ATOM 146 CA SER A 11 7.793 -1.421 8.406 1.00 44.43 C ATOM 147 C SER A 11 8.273 -2.354 7.298 1.00 54.42 C ATOM 148 O SER A 11 8.369 -1.959 6.135 1.00 1.01 O ATOM 149 CB SER A 11 6.342 -1.743 8.768 1.00 64.41 C ATOM 150 OG SER A 11 5.838 -0.823 9.720 1.00 75.12 O ATOM 0 H SER A 11 7.520 0.182 7.082 1.00 41.43 H new ATOM 0 HA SER A 11 8.421 -1.575 9.283 1.00 44.43 H new ATOM 0 HB2 SER A 11 5.725 -1.716 7.870 1.00 64.41 H new ATOM 0 HB3 SER A 11 6.280 -2.755 9.167 1.00 64.41 H new ATOM 0 HG SER A 11 4.909 -1.049 9.933 1.00 75.12 H new ATOM 156 N THR A 12 8.572 -3.595 7.667 1.00 63.24 N ATOM 157 CA THR A 12 9.043 -4.585 6.706 1.00 33.32 C ATOM 158 C THR A 12 7.919 -5.023 5.773 1.00 25.32 C ATOM 159 O THR A 12 8.168 -5.468 4.653 1.00 63.13 O ATOM 160 CB THR A 12 9.619 -5.826 7.415 1.00 41.33 C ATOM 161 OG1 THR A 12 8.601 -6.462 8.195 1.00 13.40 O ATOM 162 CG2 THR A 12 10.787 -5.443 8.311 1.00 1.11 C ATOM 0 H THR A 12 8.497 -3.939 8.624 1.00 63.24 H new ATOM 0 HA THR A 12 9.832 -4.110 6.123 1.00 33.32 H new ATOM 0 HB THR A 12 9.977 -6.519 6.653 1.00 41.33 H new ATOM 0 HG1 THR A 12 8.975 -7.251 8.641 1.00 13.40 H new ATOM 0 HG21 THR A 12 11.177 -6.335 8.801 1.00 1.11 H new ATOM 0 HG22 THR A 12 11.573 -4.986 7.709 1.00 1.11 H new ATOM 0 HG23 THR A 12 10.449 -4.733 9.066 1.00 1.11 H new ATOM 170 N SER A 13 6.683 -4.894 6.242 1.00 15.12 N ATOM 171 CA SER A 13 5.520 -5.280 5.450 1.00 5.52 C ATOM 172 C SER A 13 5.467 -4.492 4.145 1.00 44.04 C ATOM 173 O SER A 13 4.831 -4.913 3.178 1.00 1.03 O ATOM 174 CB SER A 13 4.235 -5.053 6.248 1.00 20.12 C ATOM 175 OG SER A 13 3.143 -5.740 5.662 1.00 21.31 O ATOM 0 H SER A 13 6.460 -4.525 7.166 1.00 15.12 H new ATOM 0 HA SER A 13 5.609 -6.340 5.212 1.00 5.52 H new ATOM 0 HB2 SER A 13 4.375 -5.394 7.274 1.00 20.12 H new ATOM 0 HB3 SER A 13 4.015 -3.986 6.294 1.00 20.12 H new ATOM 0 HG SER A 13 2.334 -5.580 6.191 1.00 21.31 H new ATOM 181 N ASP A 14 6.140 -3.347 4.124 1.00 2.22 N ATOM 182 CA ASP A 14 6.172 -2.499 2.938 1.00 75.42 C ATOM 183 C ASP A 14 7.028 -3.128 1.843 1.00 23.23 C ATOM 184 O ASP A 14 6.685 -3.072 0.662 1.00 32.41 O ATOM 185 CB ASP A 14 6.710 -1.112 3.290 1.00 11.20 C ATOM 186 CG ASP A 14 5.644 -0.211 3.883 1.00 44.21 C ATOM 187 OD1 ASP A 14 4.885 0.403 3.104 1.00 60.32 O ATOM 188 OD2 ASP A 14 5.569 -0.120 5.126 1.00 44.21 O ATOM 0 H ASP A 14 6.671 -2.984 4.916 1.00 2.22 H new ATOM 0 HA ASP A 14 5.152 -2.400 2.565 1.00 75.42 H new ATOM 0 HB2 ASP A 14 7.532 -1.213 3.999 1.00 11.20 H new ATOM 0 HB3 ASP A 14 7.118 -0.646 2.393 1.00 11.20 H new ATOM 193 N CYS A 15 8.146 -3.726 2.244 1.00 54.33 N ATOM 194 CA CYS A 15 9.053 -4.364 1.298 1.00 2.10 C ATOM 195 C CYS A 15 8.419 -5.613 0.694 1.00 73.41 C ATOM 196 O CYS A 15 8.138 -6.583 1.399 1.00 74.23 O ATOM 197 CB CYS A 15 10.368 -4.730 1.989 1.00 45.43 C ATOM 198 SG CYS A 15 11.270 -3.303 2.673 1.00 4.45 S ATOM 0 H CYS A 15 8.445 -3.782 3.218 1.00 54.33 H new ATOM 0 HA CYS A 15 9.256 -3.656 0.494 1.00 2.10 H new ATOM 0 HB2 CYS A 15 10.159 -5.434 2.794 1.00 45.43 H new ATOM 0 HB3 CYS A 15 11.011 -5.244 1.274 1.00 45.43 H new ATOM 203 N CYS A 16 8.196 -5.583 -0.616 1.00 1.12 N ATOM 204 CA CYS A 16 7.595 -6.711 -1.316 1.00 60.33 C ATOM 205 C CYS A 16 8.531 -7.240 -2.399 1.00 60.32 C ATOM 206 O CYS A 16 8.280 -8.287 -2.996 1.00 74.40 O ATOM 207 CB CYS A 16 6.259 -6.300 -1.938 1.00 1.40 C ATOM 208 SG CYS A 16 5.122 -5.475 -0.778 1.00 51.01 S ATOM 0 H CYS A 16 8.423 -4.789 -1.214 1.00 1.12 H new ATOM 0 HA CYS A 16 7.421 -7.505 -0.590 1.00 60.33 H new ATOM 0 HB2 CYS A 16 6.451 -5.633 -2.778 1.00 1.40 H new ATOM 0 HB3 CYS A 16 5.770 -7.187 -2.341 1.00 1.40 H new ATOM 213 N LYS A 17 9.612 -6.509 -2.648 1.00 2.02 N ATOM 214 CA LYS A 17 10.588 -6.903 -3.657 1.00 72.40 C ATOM 215 C LYS A 17 11.736 -7.685 -3.027 1.00 44.03 C ATOM 216 O LYS A 17 12.894 -7.530 -3.418 1.00 72.24 O ATOM 217 CB LYS A 17 11.132 -5.669 -4.379 1.00 45.03 C ATOM 218 CG LYS A 17 10.201 -5.132 -5.452 1.00 43.13 C ATOM 219 CD LYS A 17 10.256 -5.978 -6.713 1.00 22.40 C ATOM 220 CE LYS A 17 9.690 -5.232 -7.911 1.00 0.51 C ATOM 221 NZ LYS A 17 10.074 -5.875 -9.198 1.00 4.32 N ATOM 0 H LYS A 17 9.835 -5.639 -2.164 1.00 2.02 H new ATOM 0 HA LYS A 17 10.087 -7.547 -4.380 1.00 72.40 H new ATOM 0 HB2 LYS A 17 11.320 -4.884 -3.647 1.00 45.03 H new ATOM 0 HB3 LYS A 17 12.091 -5.918 -4.833 1.00 45.03 H new ATOM 0 HG2 LYS A 17 9.180 -5.111 -5.071 1.00 43.13 H new ATOM 0 HG3 LYS A 17 10.474 -4.104 -5.690 1.00 43.13 H new ATOM 0 HD2 LYS A 17 11.288 -6.264 -6.916 1.00 22.40 H new ATOM 0 HD3 LYS A 17 9.695 -6.899 -6.559 1.00 22.40 H new ATOM 0 HE2 LYS A 17 8.603 -5.194 -7.834 1.00 0.51 H new ATOM 0 HE3 LYS A 17 10.047 -4.202 -7.899 1.00 0.51 H new ATOM 0 HZ1 LYS A 17 9.669 -5.336 -9.990 1.00 4.32 H new ATOM 0 HZ2 LYS A 17 11.110 -5.889 -9.283 1.00 4.32 H new ATOM 0 HZ3 LYS A 17 9.712 -6.850 -9.221 1.00 4.32 H new ATOM 235 N HIS A 18 11.409 -8.526 -2.051 1.00 50.12 N ATOM 236 CA HIS A 18 12.414 -9.334 -1.369 1.00 12.41 C ATOM 237 C HIS A 18 13.406 -8.448 -0.621 1.00 32.44 C ATOM 238 O HIS A 18 14.606 -8.724 -0.600 1.00 3.54 O ATOM 239 CB HIS A 18 13.156 -10.217 -2.372 1.00 43.54 C ATOM 240 CG HIS A 18 12.248 -10.969 -3.295 1.00 32.42 C ATOM 241 ND1 HIS A 18 12.526 -11.165 -4.631 1.00 52.32 N ATOM 242 CD2 HIS A 18 11.061 -11.578 -3.066 1.00 74.22 C ATOM 243 CE1 HIS A 18 11.548 -11.859 -5.185 1.00 62.51 C ATOM 244 NE2 HIS A 18 10.647 -12.123 -4.257 1.00 33.54 N ATOM 0 H HIS A 18 10.456 -8.666 -1.715 1.00 50.12 H new ATOM 0 HA HIS A 18 11.904 -9.970 -0.645 1.00 12.41 H new ATOM 0 HB2 HIS A 18 13.828 -9.595 -2.964 1.00 43.54 H new ATOM 0 HB3 HIS A 18 13.777 -10.928 -1.827 1.00 43.54 H new ATOM 0 HD2 HIS A 18 10.537 -11.626 -2.123 1.00 74.22 H new ATOM 0 HE1 HIS A 18 11.495 -12.159 -6.221 1.00 62.51 H new ATOM 0 HE2 HIS A 18 9.784 -12.647 -4.401 1.00 33.54 H new ATOM 252 N LEU A 19 12.897 -7.385 -0.008 1.00 42.02 N ATOM 253 CA LEU A 19 13.739 -6.458 0.741 1.00 33.42 C ATOM 254 C LEU A 19 13.325 -6.412 2.209 1.00 62.34 C ATOM 255 O LEU A 19 12.239 -6.863 2.572 1.00 11.22 O ATOM 256 CB LEU A 19 13.657 -5.058 0.132 1.00 14.41 C ATOM 257 CG LEU A 19 14.055 -4.941 -1.340 1.00 31.24 C ATOM 258 CD1 LEU A 19 13.140 -3.967 -2.065 1.00 14.12 C ATOM 259 CD2 LEU A 19 15.508 -4.506 -1.466 1.00 74.02 C ATOM 0 H LEU A 19 11.906 -7.143 -0.015 1.00 42.02 H new ATOM 0 HA LEU A 19 14.768 -6.812 0.683 1.00 33.42 H new ATOM 0 HB2 LEU A 19 12.635 -4.696 0.241 1.00 14.41 H new ATOM 0 HB3 LEU A 19 14.295 -4.393 0.714 1.00 14.41 H new ATOM 0 HG LEU A 19 13.948 -5.921 -1.805 1.00 31.24 H new ATOM 0 HD11 LEU A 19 13.439 -3.897 -3.111 1.00 14.12 H new ATOM 0 HD12 LEU A 19 12.111 -4.321 -2.004 1.00 14.12 H new ATOM 0 HD13 LEU A 19 13.214 -2.984 -1.600 1.00 14.12 H new ATOM 0 HD21 LEU A 19 15.774 -4.428 -2.520 1.00 74.02 H new ATOM 0 HD22 LEU A 19 15.641 -3.537 -0.985 1.00 74.02 H new ATOM 0 HD23 LEU A 19 16.151 -5.242 -0.983 1.00 74.02 H new ATOM 271 N SER A 20 14.198 -5.863 3.047 1.00 10.21 N ATOM 272 CA SER A 20 13.924 -5.759 4.476 1.00 43.14 C ATOM 273 C SER A 20 13.976 -4.305 4.934 1.00 2.33 C ATOM 274 O SER A 20 15.004 -3.639 4.810 1.00 4.54 O ATOM 275 CB SER A 20 14.931 -6.593 5.271 1.00 13.41 C ATOM 276 OG SER A 20 14.534 -7.952 5.329 1.00 43.13 O ATOM 0 H SER A 20 15.101 -5.483 2.762 1.00 10.21 H new ATOM 0 HA SER A 20 12.920 -6.143 4.658 1.00 43.14 H new ATOM 0 HB2 SER A 20 15.915 -6.518 4.809 1.00 13.41 H new ATOM 0 HB3 SER A 20 15.022 -6.194 6.281 1.00 13.41 H new ATOM 0 HG SER A 20 15.194 -8.464 5.841 1.00 43.13 H new ATOM 282 N CYS A 21 12.859 -3.818 5.465 1.00 63.21 N ATOM 283 CA CYS A 21 12.775 -2.443 5.942 1.00 34.34 C ATOM 284 C CYS A 21 13.447 -2.298 7.304 1.00 22.25 C ATOM 285 O CYS A 21 12.861 -2.627 8.336 1.00 52.21 O ATOM 286 CB CYS A 21 11.312 -2.002 6.034 1.00 65.22 C ATOM 287 SG CYS A 21 11.051 -0.226 5.725 1.00 61.02 S ATOM 0 H CYS A 21 11.999 -4.356 5.576 1.00 63.21 H new ATOM 0 HA CYS A 21 13.297 -1.805 5.229 1.00 34.34 H new ATOM 0 HB2 CYS A 21 10.725 -2.575 5.316 1.00 65.22 H new ATOM 0 HB3 CYS A 21 10.931 -2.247 7.025 1.00 65.22 H new ATOM 292 N ARG A 22 14.681 -1.804 7.299 1.00 12.34 N ATOM 293 CA ARG A 22 15.434 -1.616 8.534 1.00 54.24 C ATOM 294 C ARG A 22 14.918 -0.405 9.306 1.00 33.32 C ATOM 295 O ARG A 22 14.639 0.643 8.724 1.00 74.53 O ATOM 296 CB ARG A 22 16.922 -1.442 8.227 1.00 42.34 C ATOM 297 CG ARG A 22 17.601 -2.719 7.759 1.00 0.31 C ATOM 298 CD ARG A 22 19.072 -2.741 8.144 1.00 41.54 C ATOM 299 NE ARG A 22 19.261 -2.966 9.574 1.00 14.12 N ATOM 300 CZ ARG A 22 19.181 -4.162 10.146 1.00 21.15 C ATOM 301 NH1 ARG A 22 18.919 -5.235 9.413 1.00 33.24 N ATOM 302 NH2 ARG A 22 19.365 -4.287 11.455 1.00 50.53 N ATOM 0 H ARG A 22 15.181 -1.527 6.454 1.00 12.34 H new ATOM 0 HA ARG A 22 15.299 -2.504 9.152 1.00 54.24 H new ATOM 0 HB2 ARG A 22 17.039 -0.676 7.460 1.00 42.34 H new ATOM 0 HB3 ARG A 22 17.429 -1.078 9.121 1.00 42.34 H new ATOM 0 HG2 ARG A 22 17.097 -3.581 8.195 1.00 0.31 H new ATOM 0 HG3 ARG A 22 17.506 -2.808 6.677 1.00 0.31 H new ATOM 0 HD2 ARG A 22 19.582 -3.525 7.583 1.00 41.54 H new ATOM 0 HD3 ARG A 22 19.535 -1.795 7.862 1.00 41.54 H new ATOM 0 HE ARG A 22 19.466 -2.161 10.166 1.00 14.12 H new ATOM 0 HH11 ARG A 22 18.778 -5.143 8.407 1.00 33.24 H new ATOM 0 HH12 ARG A 22 18.858 -6.152 9.855 1.00 33.24 H new ATOM 0 HH21 ARG A 22 19.568 -3.464 12.022 1.00 50.53 H new ATOM 0 HH22 ARG A 22 19.303 -5.206 11.893 1.00 50.53 H new ATOM 316 N SER A 23 14.793 -0.558 10.621 1.00 41.03 N ATOM 317 CA SER A 23 14.307 0.521 11.473 1.00 74.22 C ATOM 318 C SER A 23 15.391 1.571 11.692 1.00 3.02 C ATOM 319 O SER A 23 15.121 2.664 12.190 1.00 52.24 O ATOM 320 CB SER A 23 13.840 -0.035 12.819 1.00 34.53 C ATOM 321 OG SER A 23 14.722 -1.039 13.290 1.00 20.41 O ATOM 0 H SER A 23 15.022 -1.418 11.119 1.00 41.03 H new ATOM 0 HA SER A 23 13.463 0.995 10.971 1.00 74.22 H new ATOM 0 HB2 SER A 23 13.781 0.773 13.549 1.00 34.53 H new ATOM 0 HB3 SER A 23 12.836 -0.447 12.717 1.00 34.53 H new ATOM 0 HG SER A 23 14.402 -1.377 14.153 1.00 20.41 H new ATOM 327 N ASP A 24 16.619 1.231 11.317 1.00 25.25 N ATOM 328 CA ASP A 24 17.746 2.144 11.472 1.00 63.54 C ATOM 329 C ASP A 24 17.609 3.339 10.534 1.00 4.11 C ATOM 330 O ASP A 24 17.567 4.486 10.978 1.00 53.51 O ATOM 331 CB ASP A 24 19.062 1.414 11.199 1.00 64.43 C ATOM 332 CG ASP A 24 20.249 2.097 11.850 1.00 60.34 C ATOM 333 OD1 ASP A 24 20.035 3.083 12.585 1.00 24.42 O ATOM 334 OD2 ASP A 24 21.392 1.646 11.623 1.00 74.23 O ATOM 0 H ASP A 24 16.860 0.330 10.904 1.00 25.25 H new ATOM 0 HA ASP A 24 17.748 2.509 12.499 1.00 63.54 H new ATOM 0 HB2 ASP A 24 18.989 0.390 11.566 1.00 64.43 H new ATOM 0 HB3 ASP A 24 19.225 1.356 10.123 1.00 64.43 H new ATOM 339 N TRP A 25 17.542 3.062 9.237 1.00 43.20 N ATOM 340 CA TRP A 25 17.411 4.116 8.237 1.00 65.54 C ATOM 341 C TRP A 25 15.969 4.236 7.758 1.00 32.31 C ATOM 342 O TRP A 25 15.612 5.186 7.061 1.00 62.21 O ATOM 343 CB TRP A 25 18.334 3.837 7.049 1.00 62.30 C ATOM 344 CG TRP A 25 19.691 4.458 7.192 1.00 54.11 C ATOM 345 CD1 TRP A 25 20.617 4.190 8.159 1.00 11.30 C ATOM 346 CD2 TRP A 25 20.271 5.453 6.341 1.00 25.44 C ATOM 347 NE1 TRP A 25 21.739 4.959 7.961 1.00 72.40 N ATOM 348 CE2 TRP A 25 21.552 5.741 6.852 1.00 23.20 C ATOM 349 CE3 TRP A 25 19.835 6.126 5.197 1.00 4.24 C ATOM 350 CZ2 TRP A 25 22.398 6.674 6.257 1.00 32.35 C ATOM 351 CZ3 TRP A 25 20.676 7.052 4.609 1.00 55.03 C ATOM 352 CH2 TRP A 25 21.945 7.318 5.139 1.00 41.44 C ATOM 0 H TRP A 25 17.576 2.118 8.853 1.00 43.20 H new ATOM 0 HA TRP A 25 17.700 5.060 8.700 1.00 65.54 H new ATOM 0 HB2 TRP A 25 18.446 2.759 6.931 1.00 62.30 H new ATOM 0 HB3 TRP A 25 17.865 4.211 6.139 1.00 62.30 H new ATOM 0 HD1 TRP A 25 20.487 3.479 8.961 1.00 11.30 H new ATOM 0 HE1 TRP A 25 22.575 4.949 8.545 1.00 72.40 H new ATOM 0 HE3 TRP A 25 18.859 5.926 4.780 1.00 4.24 H new ATOM 0 HZ2 TRP A 25 23.377 6.881 6.664 1.00 32.35 H new ATOM 0 HZ3 TRP A 25 20.349 7.580 3.725 1.00 55.03 H new ATOM 0 HH2 TRP A 25 22.578 8.046 4.655 1.00 41.44 H new ATOM 363 N LYS A 26 15.142 3.267 8.137 1.00 52.13 N ATOM 364 CA LYS A 26 13.737 3.265 7.748 1.00 74.32 C ATOM 365 C LYS A 26 13.591 3.140 6.235 1.00 61.55 C ATOM 366 O LYS A 26 12.857 3.903 5.607 1.00 70.04 O ATOM 367 CB LYS A 26 13.050 4.543 8.233 1.00 53.32 C ATOM 368 CG LYS A 26 13.341 4.876 9.686 1.00 53.41 C ATOM 369 CD LYS A 26 12.382 5.928 10.220 1.00 64.13 C ATOM 370 CE LYS A 26 11.120 5.296 10.785 1.00 74.34 C ATOM 371 NZ LYS A 26 10.036 5.216 9.766 1.00 11.24 N ATOM 0 H LYS A 26 15.421 2.473 8.713 1.00 52.13 H new ATOM 0 HA LYS A 26 13.259 2.403 8.214 1.00 74.32 H new ATOM 0 HB2 LYS A 26 13.368 5.377 7.607 1.00 53.32 H new ATOM 0 HB3 LYS A 26 11.973 4.439 8.101 1.00 53.32 H new ATOM 0 HG2 LYS A 26 13.264 3.972 10.290 1.00 53.41 H new ATOM 0 HG3 LYS A 26 14.366 5.235 9.780 1.00 53.41 H new ATOM 0 HD2 LYS A 26 12.876 6.512 10.996 1.00 64.13 H new ATOM 0 HD3 LYS A 26 12.117 6.620 9.420 1.00 64.13 H new ATOM 0 HE2 LYS A 26 11.348 4.295 11.152 1.00 74.34 H new ATOM 0 HE3 LYS A 26 10.773 5.878 11.639 1.00 74.34 H new ATOM 0 HZ1 LYS A 26 9.279 5.886 10.011 1.00 11.24 H new ATOM 0 HZ2 LYS A 26 10.421 5.455 8.830 1.00 11.24 H new ATOM 0 HZ3 LYS A 26 9.650 4.251 9.745 1.00 11.24 H new ATOM 385 N TYR A 27 14.293 2.172 5.655 1.00 3.24 N ATOM 386 CA TYR A 27 14.243 1.948 4.216 1.00 73.05 C ATOM 387 C TYR A 27 14.526 0.487 3.881 1.00 33.55 C ATOM 388 O TYR A 27 15.284 -0.187 4.580 1.00 72.11 O ATOM 389 CB TYR A 27 15.251 2.850 3.502 1.00 10.30 C ATOM 390 CG TYR A 27 16.663 2.309 3.514 1.00 74.43 C ATOM 391 CD1 TYR A 27 17.275 1.936 4.704 1.00 13.12 C ATOM 392 CD2 TYR A 27 17.385 2.170 2.335 1.00 55.22 C ATOM 393 CE1 TYR A 27 18.564 1.441 4.720 1.00 45.30 C ATOM 394 CE2 TYR A 27 18.674 1.675 2.341 1.00 41.01 C ATOM 395 CZ TYR A 27 19.260 1.312 3.536 1.00 52.22 C ATOM 396 OH TYR A 27 20.545 0.820 3.546 1.00 33.12 O ATOM 0 H TYR A 27 14.904 1.530 6.160 1.00 3.24 H new ATOM 0 HA TYR A 27 13.238 2.193 3.872 1.00 73.05 H new ATOM 0 HB2 TYR A 27 14.933 2.989 2.469 1.00 10.30 H new ATOM 0 HB3 TYR A 27 15.244 3.833 3.973 1.00 10.30 H new ATOM 0 HD1 TYR A 27 16.733 2.035 5.633 1.00 13.12 H new ATOM 0 HD2 TYR A 27 16.930 2.454 1.398 1.00 55.22 H new ATOM 0 HE1 TYR A 27 19.025 1.156 5.654 1.00 45.30 H new ATOM 0 HE2 TYR A 27 19.221 1.573 1.415 1.00 41.01 H new ATOM 0 HH TYR A 27 20.892 0.792 2.630 1.00 33.12 H new ATOM 406 N CYS A 28 13.911 0.002 2.808 1.00 51.35 N ATOM 407 CA CYS A 28 14.095 -1.379 2.378 1.00 11.31 C ATOM 408 C CYS A 28 15.576 -1.701 2.201 1.00 0.41 C ATOM 409 O CYS A 28 16.393 -0.808 1.979 1.00 45.00 O ATOM 410 CB CYS A 28 13.347 -1.631 1.068 1.00 73.24 C ATOM 411 SG CYS A 28 11.565 -1.949 1.278 1.00 64.51 S ATOM 0 H CYS A 28 13.280 0.546 2.219 1.00 51.35 H new ATOM 0 HA CYS A 28 13.689 -2.031 3.151 1.00 11.31 H new ATOM 0 HB2 CYS A 28 13.477 -0.767 0.416 1.00 73.24 H new ATOM 0 HB3 CYS A 28 13.800 -2.483 0.562 1.00 73.24 H new ATOM 416 N ALA A 29 15.913 -2.982 2.301 1.00 23.21 N ATOM 417 CA ALA A 29 17.295 -3.423 2.150 1.00 54.40 C ATOM 418 C ALA A 29 17.370 -4.740 1.385 1.00 42.40 C ATOM 419 O ALA A 29 16.516 -5.611 1.546 1.00 70.25 O ATOM 420 CB ALA A 29 17.956 -3.563 3.513 1.00 11.10 C ATOM 0 H ALA A 29 15.248 -3.733 2.486 1.00 23.21 H new ATOM 0 HA ALA A 29 17.831 -2.668 1.575 1.00 54.40 H new ATOM 0 HB1 ALA A 29 18.987 -3.893 3.385 1.00 11.10 H new ATOM 0 HB2 ALA A 29 17.944 -2.600 4.024 1.00 11.10 H new ATOM 0 HB3 ALA A 29 17.412 -4.296 4.108 1.00 11.10 H new ATOM 426 N TRP A 30 18.396 -4.877 0.553 1.00 5.24 N ATOM 427 CA TRP A 30 18.582 -6.088 -0.237 1.00 65.33 C ATOM 428 C TRP A 30 19.110 -7.227 0.628 1.00 71.40 C ATOM 429 O TRP A 30 19.559 -7.008 1.753 1.00 11.11 O ATOM 430 CB TRP A 30 19.546 -5.823 -1.396 1.00 34.14 C ATOM 431 CG TRP A 30 18.851 -5.502 -2.684 1.00 52.41 C ATOM 432 CD1 TRP A 30 19.105 -4.445 -3.511 1.00 43.10 C ATOM 433 CD2 TRP A 30 17.786 -6.242 -3.291 1.00 42.44 C ATOM 434 NE1 TRP A 30 18.263 -4.483 -4.596 1.00 32.41 N ATOM 435 CE2 TRP A 30 17.445 -5.576 -4.485 1.00 74.42 C ATOM 436 CE3 TRP A 30 17.090 -7.402 -2.944 1.00 73.33 C ATOM 437 CZ2 TRP A 30 16.437 -6.034 -5.330 1.00 30.20 C ATOM 438 CZ3 TRP A 30 16.090 -7.855 -3.784 1.00 33.14 C ATOM 439 CH2 TRP A 30 15.771 -7.173 -4.965 1.00 43.14 C ATOM 0 H TRP A 30 19.112 -4.165 0.408 1.00 5.24 H new ATOM 0 HA TRP A 30 17.612 -6.381 -0.639 1.00 65.33 H new ATOM 0 HB2 TRP A 30 20.204 -4.996 -1.130 1.00 34.14 H new ATOM 0 HB3 TRP A 30 20.178 -6.699 -1.541 1.00 34.14 H new ATOM 0 HD1 TRP A 30 19.857 -3.690 -3.337 1.00 43.10 H new ATOM 0 HE1 TRP A 30 18.249 -3.807 -5.360 1.00 32.41 H new ATOM 0 HE3 TRP A 30 17.329 -7.935 -2.036 1.00 73.33 H new ATOM 0 HZ2 TRP A 30 16.190 -5.509 -6.241 1.00 30.20 H new ATOM 0 HZ3 TRP A 30 15.545 -8.751 -3.525 1.00 33.14 H new ATOM 0 HH2 TRP A 30 14.984 -7.553 -5.600 1.00 43.14 H new ATOM 450 N ASP A 31 19.053 -8.444 0.096 1.00 11.55 N ATOM 451 CA ASP A 31 19.527 -9.617 0.821 1.00 75.44 C ATOM 452 C ASP A 31 18.858 -9.718 2.188 1.00 24.43 C ATOM 453 O ASP A 31 19.449 -10.220 3.144 1.00 62.14 O ATOM 454 CB ASP A 31 21.046 -9.563 0.984 1.00 22.24 C ATOM 455 CG ASP A 31 21.756 -9.218 -0.310 1.00 1.01 C ATOM 456 OD1 ASP A 31 22.095 -10.151 -1.067 1.00 43.02 O ATOM 457 OD2 ASP A 31 21.973 -8.015 -0.565 1.00 42.33 O ATOM 0 H ASP A 31 18.684 -8.643 -0.834 1.00 11.55 H new ATOM 0 HA ASP A 31 19.264 -10.502 0.242 1.00 75.44 H new ATOM 0 HB2 ASP A 31 21.301 -8.823 1.743 1.00 22.24 H new ATOM 0 HB3 ASP A 31 21.404 -10.527 1.345 1.00 22.24 H new ATOM 462 N GLY A 32 17.622 -9.237 2.275 1.00 40.35 N ATOM 463 CA GLY A 32 16.894 -9.281 3.529 1.00 24.14 C ATOM 464 C GLY A 32 17.633 -8.581 4.653 1.00 51.22 C ATOM 465 O GLY A 32 18.264 -7.545 4.441 1.00 44.01 O ATOM 0 H GLY A 32 17.111 -8.817 1.498 1.00 40.35 H new ATOM 0 HA2 GLY A 32 15.917 -8.816 3.395 1.00 24.14 H new ATOM 0 HA3 GLY A 32 16.717 -10.320 3.806 1.00 24.14 H new