USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 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+ 173:sc= 0 (180deg=-0.0397) USER MOD Single : A 18 HIS : no HD1:sc= -0.025 X(o=-0.025,f=-0.028) USER MOD Single : A 20 SER OG : rot 150:sc= -1.17 USER MOD Single : A 23 SER OG : rot -37:sc= 0.113 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc=-0.00644 (180deg=-0.144) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 4.235 -1.289 -2.298 1.00 24.22 N ATOM 17 CA CYS A 2 5.576 -1.854 -2.204 1.00 21.03 C ATOM 18 C CYS A 2 6.589 -0.976 -2.933 1.00 11.55 C ATOM 19 O CYS A 2 6.291 -0.407 -3.983 1.00 74.31 O ATOM 20 CB CYS A 2 5.598 -3.268 -2.787 1.00 24.33 C ATOM 21 SG CYS A 2 4.247 -4.338 -2.196 1.00 1.43 S ATOM 0 HA CYS A 2 5.851 -1.898 -1.150 1.00 21.03 H new ATOM 0 HB2 CYS A 2 5.546 -3.202 -3.874 1.00 24.33 H new ATOM 0 HB3 CYS A 2 6.551 -3.736 -2.541 1.00 24.33 H new ATOM 26 N ARG A 3 7.787 -0.870 -2.367 1.00 50.42 N ATOM 27 CA ARG A 3 8.844 -0.060 -2.962 1.00 75.11 C ATOM 28 C ARG A 3 10.162 -0.828 -2.997 1.00 51.53 C ATOM 29 O ARG A 3 10.270 -1.922 -2.445 1.00 35.45 O ATOM 30 CB ARG A 3 9.020 1.242 -2.179 1.00 11.11 C ATOM 31 CG ARG A 3 7.708 1.925 -1.829 1.00 72.11 C ATOM 32 CD ARG A 3 7.722 3.394 -2.223 1.00 30.24 C ATOM 33 NE ARG A 3 6.505 4.085 -1.803 1.00 65.53 N ATOM 34 CZ ARG A 3 6.125 5.262 -2.286 1.00 43.15 C ATOM 35 NH1 ARG A 3 6.863 5.876 -3.201 1.00 52.41 N ATOM 36 NH2 ARG A 3 5.005 5.827 -1.855 1.00 51.20 N ATOM 0 H ARG A 3 8.050 -1.334 -1.498 1.00 50.42 H new ATOM 0 HA ARG A 3 8.554 0.177 -3.986 1.00 75.11 H new ATOM 0 HB2 ARG A 3 9.567 1.032 -1.260 1.00 11.11 H new ATOM 0 HB3 ARG A 3 9.632 1.928 -2.764 1.00 11.11 H new ATOM 0 HG2 ARG A 3 6.887 1.419 -2.336 1.00 72.11 H new ATOM 0 HG3 ARG A 3 7.525 1.836 -0.758 1.00 72.11 H new ATOM 0 HD2 ARG A 3 8.588 3.881 -1.775 1.00 30.24 H new ATOM 0 HD3 ARG A 3 7.832 3.478 -3.304 1.00 30.24 H new ATOM 0 HE ARG A 3 5.915 3.639 -1.100 1.00 65.53 H new ATOM 0 HH11 ARG A 3 7.725 5.444 -3.535 1.00 52.41 H new ATOM 0 HH12 ARG A 3 6.569 6.780 -3.571 1.00 52.41 H new ATOM 0 HH21 ARG A 3 4.435 5.357 -1.152 1.00 51.20 H new ATOM 0 HH22 ARG A 3 4.714 6.731 -2.227 1.00 51.20 H new ATOM 50 N TYR A 4 11.161 -0.246 -3.651 1.00 25.11 N ATOM 51 CA TYR A 4 12.472 -0.876 -3.761 1.00 32.21 C ATOM 52 C TYR A 4 13.366 -0.483 -2.589 1.00 13.31 C ATOM 53 O TYR A 4 12.932 0.208 -1.666 1.00 34.22 O ATOM 54 CB TYR A 4 13.140 -0.485 -5.080 1.00 72.21 C ATOM 55 CG TYR A 4 12.821 0.924 -5.526 1.00 72.11 C ATOM 56 CD1 TYR A 4 13.543 2.007 -5.041 1.00 3.30 C ATOM 57 CD2 TYR A 4 11.797 1.172 -6.431 1.00 54.34 C ATOM 58 CE1 TYR A 4 13.255 3.297 -5.445 1.00 21.41 C ATOM 59 CE2 TYR A 4 11.502 2.458 -6.842 1.00 24.00 C ATOM 60 CZ TYR A 4 12.234 3.517 -6.346 1.00 22.31 C ATOM 61 OH TYR A 4 11.943 4.799 -6.751 1.00 42.13 O ATOM 0 H TYR A 4 11.088 0.661 -4.113 1.00 25.11 H new ATOM 0 HA TYR A 4 12.330 -1.957 -3.740 1.00 32.21 H new ATOM 0 HB2 TYR A 4 14.220 -0.588 -4.975 1.00 72.21 H new ATOM 0 HB3 TYR A 4 12.827 -1.183 -5.857 1.00 72.21 H new ATOM 0 HD1 TYR A 4 14.343 1.838 -4.336 1.00 3.30 H new ATOM 0 HD2 TYR A 4 11.221 0.345 -6.820 1.00 54.34 H new ATOM 0 HE1 TYR A 4 13.826 4.128 -5.058 1.00 21.41 H new ATOM 0 HE2 TYR A 4 10.703 2.633 -7.547 1.00 24.00 H new ATOM 0 HH TYR A 4 11.198 4.780 -7.388 1.00 42.13 H new ATOM 71 N LEU A 5 14.617 -0.926 -2.633 1.00 60.31 N ATOM 72 CA LEU A 5 15.575 -0.621 -1.576 1.00 12.11 C ATOM 73 C LEU A 5 15.624 0.879 -1.302 1.00 71.22 C ATOM 74 O LEU A 5 15.545 1.314 -0.153 1.00 61.30 O ATOM 75 CB LEU A 5 16.967 -1.127 -1.960 1.00 15.41 C ATOM 76 CG LEU A 5 17.990 -1.202 -0.826 1.00 73.10 C ATOM 77 CD1 LEU A 5 19.081 -2.208 -1.158 1.00 32.22 C ATOM 78 CD2 LEU A 5 18.590 0.170 -0.558 1.00 25.05 C ATOM 0 H LEU A 5 14.992 -1.498 -3.390 1.00 60.31 H new ATOM 0 HA LEU A 5 15.249 -1.127 -0.667 1.00 12.11 H new ATOM 0 HB2 LEU A 5 16.863 -2.121 -2.395 1.00 15.41 H new ATOM 0 HB3 LEU A 5 17.365 -0.478 -2.740 1.00 15.41 H new ATOM 0 HG LEU A 5 17.480 -1.536 0.077 1.00 73.10 H new ATOM 0 HD11 LEU A 5 19.800 -2.248 -0.340 1.00 32.22 H new ATOM 0 HD12 LEU A 5 18.637 -3.193 -1.299 1.00 32.22 H new ATOM 0 HD13 LEU A 5 19.589 -1.905 -2.073 1.00 32.22 H new ATOM 0 HD21 LEU A 5 19.316 0.098 0.252 1.00 25.05 H new ATOM 0 HD22 LEU A 5 19.086 0.532 -1.458 1.00 25.05 H new ATOM 0 HD23 LEU A 5 17.799 0.864 -0.275 1.00 25.05 H new ATOM 90 N PHE A 6 15.752 1.665 -2.366 1.00 3.33 N ATOM 91 CA PHE A 6 15.810 3.117 -2.240 1.00 64.04 C ATOM 92 C PHE A 6 14.417 3.701 -2.027 1.00 32.44 C ATOM 93 O PHE A 6 14.263 4.897 -1.787 1.00 41.51 O ATOM 94 CB PHE A 6 16.448 3.733 -3.488 1.00 34.31 C ATOM 95 CG PHE A 6 17.847 3.251 -3.746 1.00 54.03 C ATOM 96 CD1 PHE A 6 18.926 3.843 -3.111 1.00 12.45 C ATOM 97 CD2 PHE A 6 18.082 2.206 -4.624 1.00 64.44 C ATOM 98 CE1 PHE A 6 20.214 3.403 -3.347 1.00 61.42 C ATOM 99 CE2 PHE A 6 19.369 1.760 -4.865 1.00 13.13 C ATOM 100 CZ PHE A 6 20.436 2.359 -4.224 1.00 72.13 C ATOM 0 H PHE A 6 15.817 1.321 -3.324 1.00 3.33 H new ATOM 0 HA PHE A 6 16.422 3.357 -1.371 1.00 64.04 H new ATOM 0 HB2 PHE A 6 15.828 3.504 -4.354 1.00 34.31 H new ATOM 0 HB3 PHE A 6 16.460 4.818 -3.383 1.00 34.31 H new ATOM 0 HD1 PHE A 6 18.758 4.658 -2.423 1.00 12.45 H new ATOM 0 HD2 PHE A 6 17.251 1.734 -5.126 1.00 64.44 H new ATOM 0 HE1 PHE A 6 21.047 3.875 -2.846 1.00 61.42 H new ATOM 0 HE2 PHE A 6 19.539 0.945 -5.553 1.00 13.13 H new ATOM 0 HZ PHE A 6 21.442 2.012 -4.408 1.00 72.13 H new ATOM 110 N GLY A 7 13.403 2.845 -2.116 1.00 20.21 N ATOM 111 CA GLY A 7 12.035 3.293 -1.931 1.00 3.13 C ATOM 112 C GLY A 7 11.829 3.992 -0.602 1.00 4.53 C ATOM 113 O GLY A 7 11.609 5.202 -0.556 1.00 62.03 O ATOM 0 H GLY A 7 13.505 1.849 -2.313 1.00 20.21 H new ATOM 0 HA2 GLY A 7 11.765 3.971 -2.740 1.00 3.13 H new ATOM 0 HA3 GLY A 7 11.364 2.437 -1.996 1.00 3.13 H new ATOM 117 N GLY A 8 11.899 3.229 0.485 1.00 63.35 N ATOM 118 CA GLY A 8 11.715 3.800 1.806 1.00 72.41 C ATOM 119 C GLY A 8 10.401 3.385 2.438 1.00 1.13 C ATOM 120 O GLY A 8 9.345 3.475 1.811 1.00 45.03 O ATOM 0 H GLY A 8 12.080 2.225 0.474 1.00 63.35 H new ATOM 0 HA2 GLY A 8 12.538 3.491 2.450 1.00 72.41 H new ATOM 0 HA3 GLY A 8 11.755 4.887 1.738 1.00 72.41 H new ATOM 124 N CYS A 9 10.464 2.928 3.684 1.00 24.24 N ATOM 125 CA CYS A 9 9.272 2.495 4.402 1.00 15.23 C ATOM 126 C CYS A 9 9.491 2.561 5.911 1.00 52.10 C ATOM 127 O CYS A 9 10.565 2.942 6.377 1.00 53.25 O ATOM 128 CB CYS A 9 8.893 1.071 3.993 1.00 72.44 C ATOM 129 SG CYS A 9 10.304 -0.078 3.907 1.00 32.53 S ATOM 0 H CYS A 9 11.329 2.848 4.218 1.00 24.24 H new ATOM 0 HA CYS A 9 8.457 3.170 4.141 1.00 15.23 H new ATOM 0 HB2 CYS A 9 8.164 0.682 4.704 1.00 72.44 H new ATOM 0 HB3 CYS A 9 8.404 1.102 3.020 1.00 72.44 H new ATOM 134 N SER A 10 8.465 2.187 6.669 1.00 24.33 N ATOM 135 CA SER A 10 8.544 2.206 8.125 1.00 1.43 C ATOM 136 C SER A 10 8.560 0.788 8.688 1.00 44.24 C ATOM 137 O SER A 10 9.054 0.551 9.790 1.00 1.41 O ATOM 138 CB SER A 10 7.365 2.986 8.710 1.00 33.34 C ATOM 139 OG SER A 10 7.434 3.029 10.125 1.00 34.21 O ATOM 0 H SER A 10 7.570 1.867 6.299 1.00 24.33 H new ATOM 0 HA SER A 10 9.474 2.700 8.407 1.00 1.43 H new ATOM 0 HB2 SER A 10 7.363 4.001 8.312 1.00 33.34 H new ATOM 0 HB3 SER A 10 6.429 2.521 8.402 1.00 33.34 H new ATOM 0 HG SER A 10 6.670 3.534 10.475 1.00 34.21 H new ATOM 145 N SER A 11 8.017 -0.152 7.921 1.00 15.22 N ATOM 146 CA SER A 11 7.964 -1.547 8.343 1.00 4.43 C ATOM 147 C SER A 11 8.394 -2.473 7.210 1.00 31.52 C ATOM 148 O SER A 11 8.460 -2.066 6.050 1.00 62.53 O ATOM 149 CB SER A 11 6.552 -1.909 8.806 1.00 11.12 C ATOM 150 OG SER A 11 6.566 -3.059 9.633 1.00 33.34 O ATOM 0 H SER A 11 7.608 0.027 7.004 1.00 15.22 H new ATOM 0 HA SER A 11 8.655 -1.676 9.176 1.00 4.43 H new ATOM 0 HB2 SER A 11 6.118 -1.071 9.351 1.00 11.12 H new ATOM 0 HB3 SER A 11 5.916 -2.088 7.939 1.00 11.12 H new ATOM 0 HG SER A 11 5.652 -3.269 9.917 1.00 33.34 H new ATOM 156 N THR A 12 8.685 -3.724 7.555 1.00 4.11 N ATOM 157 CA THR A 12 9.110 -4.710 6.569 1.00 52.40 C ATOM 158 C THR A 12 7.953 -5.115 5.663 1.00 14.23 C ATOM 159 O THR A 12 8.161 -5.551 4.531 1.00 21.23 O ATOM 160 CB THR A 12 9.683 -5.969 7.245 1.00 63.42 C ATOM 161 OG1 THR A 12 8.655 -6.642 7.980 1.00 1.13 O ATOM 162 CG2 THR A 12 10.829 -5.609 8.179 1.00 53.34 C ATOM 0 H THR A 12 8.634 -4.078 8.510 1.00 4.11 H new ATOM 0 HA THR A 12 9.891 -4.242 5.969 1.00 52.40 H new ATOM 0 HB THR A 12 10.064 -6.630 6.467 1.00 63.42 H new ATOM 0 HG1 THR A 12 9.028 -7.442 8.405 1.00 1.13 H new ATOM 0 HG21 THR A 12 11.217 -6.515 8.645 1.00 53.34 H new ATOM 0 HG22 THR A 12 11.623 -5.124 7.611 1.00 53.34 H new ATOM 0 HG23 THR A 12 10.469 -4.930 8.952 1.00 53.34 H new ATOM 170 N SER A 13 6.732 -4.967 6.168 1.00 0.14 N ATOM 171 CA SER A 13 5.541 -5.321 5.405 1.00 11.42 C ATOM 172 C SER A 13 5.488 -4.547 4.091 1.00 31.03 C ATOM 173 O SER A 13 4.849 -4.977 3.131 1.00 51.44 O ATOM 174 CB SER A 13 4.281 -5.040 6.227 1.00 41.14 C ATOM 175 OG SER A 13 3.939 -6.154 7.033 1.00 60.14 O ATOM 0 H SER A 13 6.542 -4.604 7.102 1.00 0.14 H new ATOM 0 HA SER A 13 5.588 -6.386 5.178 1.00 11.42 H new ATOM 0 HB2 SER A 13 4.442 -4.166 6.858 1.00 41.14 H new ATOM 0 HB3 SER A 13 3.453 -4.802 5.559 1.00 41.14 H new ATOM 0 HG SER A 13 3.132 -5.949 7.549 1.00 60.14 H new ATOM 181 N ASP A 14 6.164 -3.404 4.058 1.00 51.04 N ATOM 182 CA ASP A 14 6.196 -2.569 2.862 1.00 32.51 C ATOM 183 C ASP A 14 7.049 -3.212 1.773 1.00 31.51 C ATOM 184 O ASP A 14 6.701 -3.173 0.593 1.00 74.54 O ATOM 185 CB ASP A 14 6.739 -1.180 3.199 1.00 53.24 C ATOM 186 CG ASP A 14 5.697 -0.294 3.853 1.00 32.12 C ATOM 187 OD1 ASP A 14 4.857 0.273 3.123 1.00 24.12 O ATOM 188 OD2 ASP A 14 5.721 -0.167 5.096 1.00 64.15 O ATOM 0 H ASP A 14 6.697 -3.034 4.845 1.00 51.04 H new ATOM 0 HA ASP A 14 5.176 -2.471 2.489 1.00 32.51 H new ATOM 0 HB2 ASP A 14 7.596 -1.280 3.865 1.00 53.24 H new ATOM 0 HB3 ASP A 14 7.097 -0.702 2.287 1.00 53.24 H new ATOM 193 N CYS A 15 8.169 -3.803 2.177 1.00 35.03 N ATOM 194 CA CYS A 15 9.073 -4.453 1.237 1.00 61.31 C ATOM 195 C CYS A 15 8.432 -5.704 0.642 1.00 42.10 C ATOM 196 O CYS A 15 8.105 -6.649 1.360 1.00 30.13 O ATOM 197 CB CYS A 15 10.386 -4.821 1.931 1.00 1.21 C ATOM 198 SG CYS A 15 11.296 -3.393 2.605 1.00 74.51 S ATOM 0 H CYS A 15 8.472 -3.845 3.150 1.00 35.03 H new ATOM 0 HA CYS A 15 9.281 -3.752 0.428 1.00 61.31 H new ATOM 0 HB2 CYS A 15 10.173 -5.518 2.741 1.00 1.21 H new ATOM 0 HB3 CYS A 15 11.026 -5.344 1.220 1.00 1.21 H new ATOM 203 N CYS A 16 8.256 -5.702 -0.675 1.00 61.21 N ATOM 204 CA CYS A 16 7.655 -6.835 -1.368 1.00 73.11 C ATOM 205 C CYS A 16 8.620 -7.419 -2.396 1.00 21.04 C ATOM 206 O CYS A 16 8.368 -8.479 -2.970 1.00 14.53 O ATOM 207 CB CYS A 16 6.357 -6.408 -2.057 1.00 32.04 C ATOM 208 SG CYS A 16 5.159 -5.599 -0.948 1.00 53.34 S ATOM 0 H CYS A 16 8.521 -4.928 -1.284 1.00 61.21 H new ATOM 0 HA CYS A 16 7.431 -7.603 -0.628 1.00 73.11 H new ATOM 0 HB2 CYS A 16 6.598 -5.727 -2.873 1.00 32.04 H new ATOM 0 HB3 CYS A 16 5.889 -7.286 -2.502 1.00 32.04 H new ATOM 213 N LYS A 17 9.727 -6.721 -2.622 1.00 44.44 N ATOM 214 CA LYS A 17 10.733 -7.169 -3.579 1.00 13.43 C ATOM 215 C LYS A 17 11.832 -7.963 -2.881 1.00 1.34 C ATOM 216 O LYS A 17 13.009 -7.850 -3.226 1.00 54.25 O ATOM 217 CB LYS A 17 11.341 -5.970 -4.310 1.00 11.30 C ATOM 218 CG LYS A 17 11.499 -6.185 -5.805 1.00 71.41 C ATOM 219 CD LYS A 17 10.247 -5.778 -6.563 1.00 14.31 C ATOM 220 CE LYS A 17 10.140 -4.266 -6.690 1.00 53.24 C ATOM 221 NZ LYS A 17 11.079 -3.728 -7.713 1.00 2.43 N ATOM 0 H LYS A 17 9.951 -5.842 -2.156 1.00 44.44 H new ATOM 0 HA LYS A 17 10.244 -7.819 -4.305 1.00 13.43 H new ATOM 0 HB2 LYS A 17 10.712 -5.096 -4.142 1.00 11.30 H new ATOM 0 HB3 LYS A 17 12.317 -5.749 -3.878 1.00 11.30 H new ATOM 0 HG2 LYS A 17 12.349 -5.608 -6.169 1.00 71.41 H new ATOM 0 HG3 LYS A 17 11.719 -7.234 -6.001 1.00 71.41 H new ATOM 0 HD2 LYS A 17 10.259 -6.228 -7.556 1.00 14.31 H new ATOM 0 HD3 LYS A 17 9.367 -6.164 -6.049 1.00 14.31 H new ATOM 0 HE2 LYS A 17 9.118 -3.995 -6.957 1.00 53.24 H new ATOM 0 HE3 LYS A 17 10.351 -3.805 -5.725 1.00 53.24 H new ATOM 0 HZ1 LYS A 17 10.894 -2.714 -7.855 1.00 2.43 H new ATOM 0 HZ2 LYS A 17 12.058 -3.859 -7.388 1.00 2.43 H new ATOM 0 HZ3 LYS A 17 10.941 -4.234 -8.611 1.00 2.43 H new ATOM 235 N HIS A 18 11.441 -8.767 -1.897 1.00 64.21 N ATOM 236 CA HIS A 18 12.394 -9.582 -1.152 1.00 23.12 C ATOM 237 C HIS A 18 13.373 -8.703 -0.379 1.00 62.22 C ATOM 238 O HIS A 18 14.502 -9.110 -0.100 1.00 40.23 O ATOM 239 CB HIS A 18 13.159 -10.506 -2.100 1.00 41.33 C ATOM 240 CG HIS A 18 12.278 -11.233 -3.069 1.00 13.33 C ATOM 241 ND1 HIS A 18 12.510 -11.255 -4.428 1.00 2.23 N ATOM 242 CD2 HIS A 18 11.159 -11.968 -2.868 1.00 22.12 C ATOM 243 CE1 HIS A 18 11.572 -11.971 -5.021 1.00 51.21 C ATOM 244 NE2 HIS A 18 10.740 -12.415 -4.097 1.00 31.44 N ATOM 0 H HIS A 18 10.472 -8.871 -1.597 1.00 64.21 H new ATOM 0 HA HIS A 18 11.836 -10.188 -0.439 1.00 23.12 H new ATOM 0 HB2 HIS A 18 13.889 -9.918 -2.656 1.00 41.33 H new ATOM 0 HB3 HIS A 18 13.717 -11.235 -1.512 1.00 41.33 H new ATOM 0 HD2 HIS A 18 10.684 -12.166 -1.918 1.00 22.12 H new ATOM 0 HE1 HIS A 18 11.498 -12.161 -6.082 1.00 51.21 H new ATOM 0 HE2 HIS A 18 9.919 -12.996 -4.268 1.00 31.44 H new ATOM 252 N LEU A 19 12.934 -7.497 -0.037 1.00 24.02 N ATOM 253 CA LEU A 19 13.772 -6.560 0.703 1.00 1.33 C ATOM 254 C LEU A 19 13.364 -6.507 2.172 1.00 54.41 C ATOM 255 O LEU A 19 12.273 -6.943 2.539 1.00 14.32 O ATOM 256 CB LEU A 19 13.678 -5.164 0.085 1.00 3.42 C ATOM 257 CG LEU A 19 14.071 -5.054 -1.388 1.00 65.14 C ATOM 258 CD1 LEU A 19 13.162 -4.073 -2.112 1.00 5.31 C ATOM 259 CD2 LEU A 19 15.528 -4.633 -1.522 1.00 33.00 C ATOM 0 H LEU A 19 12.003 -7.145 -0.260 1.00 24.02 H new ATOM 0 HA LEU A 19 14.803 -6.908 0.644 1.00 1.33 H new ATOM 0 HB2 LEU A 19 12.653 -4.808 0.194 1.00 3.42 H new ATOM 0 HB3 LEU A 19 14.312 -4.490 0.661 1.00 3.42 H new ATOM 0 HG LEU A 19 13.953 -6.035 -1.849 1.00 65.14 H new ATOM 0 HD11 LEU A 19 13.457 -4.008 -3.159 1.00 5.31 H new ATOM 0 HD12 LEU A 19 12.130 -4.417 -2.047 1.00 5.31 H new ATOM 0 HD13 LEU A 19 13.246 -3.090 -1.650 1.00 5.31 H new ATOM 0 HD21 LEU A 19 15.790 -4.560 -2.578 1.00 33.00 H new ATOM 0 HD22 LEU A 19 15.672 -3.664 -1.044 1.00 33.00 H new ATOM 0 HD23 LEU A 19 16.166 -5.373 -1.040 1.00 33.00 H new ATOM 271 N SER A 20 14.246 -5.968 3.007 1.00 11.52 N ATOM 272 CA SER A 20 13.978 -5.859 4.436 1.00 12.54 C ATOM 273 C SER A 20 14.032 -4.403 4.890 1.00 51.23 C ATOM 274 O SER A 20 15.072 -3.750 4.798 1.00 53.34 O ATOM 275 CB SER A 20 14.987 -6.690 5.231 1.00 50.21 C ATOM 276 OG SER A 20 16.287 -6.132 5.145 1.00 11.04 O ATOM 0 H SER A 20 15.153 -5.600 2.719 1.00 11.52 H new ATOM 0 HA SER A 20 12.975 -6.243 4.622 1.00 12.54 H new ATOM 0 HB2 SER A 20 14.678 -6.742 6.275 1.00 50.21 H new ATOM 0 HB3 SER A 20 15.001 -7.712 4.852 1.00 50.21 H new ATOM 0 HG SER A 20 16.784 -6.333 5.965 1.00 11.04 H new ATOM 282 N CYS A 21 12.904 -3.900 5.380 1.00 73.11 N ATOM 283 CA CYS A 21 12.820 -2.522 5.848 1.00 52.11 C ATOM 284 C CYS A 21 13.523 -2.360 7.192 1.00 23.23 C ATOM 285 O CYS A 21 13.031 -2.823 8.222 1.00 44.04 O ATOM 286 CB CYS A 21 11.357 -2.091 5.970 1.00 32.13 C ATOM 287 SG CYS A 21 11.082 -0.309 5.708 1.00 20.40 S ATOM 0 H CYS A 21 12.035 -4.427 5.463 1.00 73.11 H new ATOM 0 HA CYS A 21 13.320 -1.886 5.118 1.00 52.11 H new ATOM 0 HB2 CYS A 21 10.763 -2.650 5.246 1.00 32.13 H new ATOM 0 HB3 CYS A 21 10.991 -2.363 6.960 1.00 32.13 H new ATOM 292 N ARG A 22 14.677 -1.700 7.175 1.00 73.24 N ATOM 293 CA ARG A 22 15.449 -1.478 8.391 1.00 14.13 C ATOM 294 C ARG A 22 14.822 -0.375 9.239 1.00 52.43 C ATOM 295 O ARG A 22 14.471 0.690 8.729 1.00 24.24 O ATOM 296 CB ARG A 22 16.893 -1.111 8.045 1.00 72.43 C ATOM 297 CG ARG A 22 17.593 -2.146 7.178 1.00 14.14 C ATOM 298 CD ARG A 22 18.396 -3.126 8.020 1.00 54.43 C ATOM 299 NE ARG A 22 19.768 -2.672 8.228 1.00 11.51 N ATOM 300 CZ ARG A 22 20.681 -3.372 8.892 1.00 13.43 C ATOM 301 NH1 ARG A 22 20.369 -4.552 9.409 1.00 11.14 N ATOM 302 NH2 ARG A 22 21.909 -2.891 9.040 1.00 72.20 N ATOM 0 H ARG A 22 15.098 -1.310 6.332 1.00 73.24 H new ATOM 0 HA ARG A 22 15.445 -2.403 8.967 1.00 14.13 H new ATOM 0 HB2 ARG A 22 16.901 -0.151 7.529 1.00 72.43 H new ATOM 0 HB3 ARG A 22 17.457 -0.981 8.968 1.00 72.43 H new ATOM 0 HG2 ARG A 22 16.854 -2.690 6.590 1.00 14.14 H new ATOM 0 HG3 ARG A 22 18.254 -1.644 6.472 1.00 14.14 H new ATOM 0 HD2 ARG A 22 17.908 -3.259 8.985 1.00 54.43 H new ATOM 0 HD3 ARG A 22 18.407 -4.100 7.531 1.00 54.43 H new ATOM 0 HE ARG A 22 20.040 -1.768 7.842 1.00 11.51 H new ATOM 0 HH11 ARG A 22 19.426 -4.924 9.297 1.00 11.14 H new ATOM 0 HH12 ARG A 22 21.072 -5.088 9.918 1.00 11.14 H new ATOM 0 HH21 ARG A 22 22.152 -1.983 8.644 1.00 72.20 H new ATOM 0 HH22 ARG A 22 22.609 -3.429 9.550 1.00 72.20 H new ATOM 316 N SER A 23 14.683 -0.637 10.534 1.00 25.04 N ATOM 317 CA SER A 23 14.095 0.332 11.452 1.00 61.40 C ATOM 318 C SER A 23 15.090 1.440 11.784 1.00 61.52 C ATOM 319 O SER A 23 14.753 2.409 12.464 1.00 32.40 O ATOM 320 CB SER A 23 13.640 -0.363 12.737 1.00 2.32 C ATOM 321 OG SER A 23 12.760 0.464 13.479 1.00 24.14 O ATOM 0 H SER A 23 14.970 -1.512 10.972 1.00 25.04 H new ATOM 0 HA SER A 23 13.230 0.780 10.963 1.00 61.40 H new ATOM 0 HB2 SER A 23 13.142 -1.301 12.490 1.00 2.32 H new ATOM 0 HB3 SER A 23 14.509 -0.614 13.346 1.00 2.32 H new ATOM 0 HG SER A 23 13.050 1.397 13.407 1.00 24.14 H new ATOM 327 N ASP A 24 16.317 1.288 11.298 1.00 4.44 N ATOM 328 CA ASP A 24 17.363 2.276 11.542 1.00 73.34 C ATOM 329 C ASP A 24 17.236 3.450 10.576 1.00 64.00 C ATOM 330 O ASP A 24 17.076 4.596 10.995 1.00 13.21 O ATOM 331 CB ASP A 24 18.743 1.632 11.404 1.00 45.40 C ATOM 332 CG ASP A 24 19.198 0.958 12.683 1.00 1.04 C ATOM 333 OD1 ASP A 24 18.354 0.762 13.583 1.00 24.13 O ATOM 334 OD2 ASP A 24 20.397 0.626 12.784 1.00 24.45 O ATOM 0 H ASP A 24 16.612 0.491 10.733 1.00 4.44 H new ATOM 0 HA ASP A 24 17.246 2.651 12.559 1.00 73.34 H new ATOM 0 HB2 ASP A 24 18.719 0.898 10.599 1.00 45.40 H new ATOM 0 HB3 ASP A 24 19.469 2.394 11.120 1.00 45.40 H new ATOM 339 N TRP A 25 17.311 3.156 9.283 1.00 2.30 N ATOM 340 CA TRP A 25 17.206 4.188 8.258 1.00 43.43 C ATOM 341 C TRP A 25 15.783 4.278 7.719 1.00 14.24 C ATOM 342 O TRP A 25 15.439 5.215 6.998 1.00 73.42 O ATOM 343 CB TRP A 25 18.180 3.901 7.114 1.00 61.31 C ATOM 344 CG TRP A 25 19.502 4.589 7.272 1.00 22.20 C ATOM 345 CD1 TRP A 25 20.405 4.408 8.281 1.00 54.10 C ATOM 346 CD2 TRP A 25 20.069 5.569 6.395 1.00 34.50 C ATOM 347 NE1 TRP A 25 21.498 5.217 8.084 1.00 61.40 N ATOM 348 CE2 TRP A 25 21.317 5.938 6.934 1.00 71.44 C ATOM 349 CE3 TRP A 25 19.644 6.168 5.206 1.00 1.34 C ATOM 350 CZ2 TRP A 25 22.141 6.880 6.324 1.00 61.43 C ATOM 351 CZ3 TRP A 25 20.463 7.103 4.603 1.00 42.24 C ATOM 352 CH2 TRP A 25 21.700 7.451 5.161 1.00 4.01 C ATOM 0 H TRP A 25 17.444 2.212 8.920 1.00 2.30 H new ATOM 0 HA TRP A 25 17.463 5.144 8.714 1.00 43.43 H new ATOM 0 HB2 TRP A 25 18.344 2.825 7.047 1.00 61.31 H new ATOM 0 HB3 TRP A 25 17.726 4.213 6.173 1.00 61.31 H new ATOM 0 HD1 TRP A 25 20.278 3.729 9.111 1.00 54.10 H new ATOM 0 HE1 TRP A 25 22.313 5.272 8.696 1.00 61.40 H new ATOM 0 HE3 TRP A 25 18.693 5.905 4.767 1.00 1.34 H new ATOM 0 HZ2 TRP A 25 23.094 7.151 6.753 1.00 61.43 H new ATOM 0 HZ3 TRP A 25 20.144 7.574 3.685 1.00 42.24 H new ATOM 0 HH2 TRP A 25 22.318 8.184 4.664 1.00 4.01 H new ATOM 363 N LYS A 26 14.958 3.299 8.074 1.00 14.14 N ATOM 364 CA LYS A 26 13.570 3.268 7.628 1.00 33.14 C ATOM 365 C LYS A 26 13.489 3.125 6.112 1.00 53.01 C ATOM 366 O LYS A 26 12.793 3.889 5.443 1.00 13.41 O ATOM 367 CB LYS A 26 12.842 4.539 8.071 1.00 15.01 C ATOM 368 CG LYS A 26 13.069 4.894 9.530 1.00 24.44 C ATOM 369 CD LYS A 26 12.256 6.109 9.943 1.00 73.14 C ATOM 370 CE LYS A 26 12.588 6.547 11.361 1.00 75.12 C ATOM 371 NZ LYS A 26 13.962 7.113 11.460 1.00 74.55 N ATOM 0 H LYS A 26 15.227 2.516 8.670 1.00 14.14 H new ATOM 0 HA LYS A 26 13.087 2.403 8.083 1.00 33.14 H new ATOM 0 HB2 LYS A 26 13.170 5.371 7.448 1.00 15.01 H new ATOM 0 HB3 LYS A 26 11.773 4.414 7.898 1.00 15.01 H new ATOM 0 HG2 LYS A 26 12.800 4.045 10.158 1.00 24.44 H new ATOM 0 HG3 LYS A 26 14.128 5.090 9.697 1.00 24.44 H new ATOM 0 HD2 LYS A 26 12.451 6.930 9.253 1.00 73.14 H new ATOM 0 HD3 LYS A 26 11.193 5.878 9.872 1.00 73.14 H new ATOM 0 HE2 LYS A 26 11.864 7.292 11.690 1.00 75.12 H new ATOM 0 HE3 LYS A 26 12.497 5.695 12.035 1.00 75.12 H new ATOM 0 HZ1 LYS A 26 14.073 7.597 12.374 1.00 74.55 H new ATOM 0 HZ2 LYS A 26 14.660 6.345 11.387 1.00 74.55 H new ATOM 0 HZ3 LYS A 26 14.114 7.793 10.688 1.00 74.55 H new ATOM 385 N TYR A 27 14.203 2.141 5.576 1.00 12.51 N ATOM 386 CA TYR A 27 14.212 1.899 4.138 1.00 1.33 C ATOM 387 C TYR A 27 14.495 0.431 3.835 1.00 13.10 C ATOM 388 O TYR A 27 15.214 -0.241 4.575 1.00 41.12 O ATOM 389 CB TYR A 27 15.259 2.783 3.458 1.00 70.11 C ATOM 390 CG TYR A 27 16.667 2.240 3.558 1.00 12.43 C ATOM 391 CD1 TYR A 27 17.224 1.924 4.791 1.00 11.34 C ATOM 392 CD2 TYR A 27 17.440 2.045 2.421 1.00 60.03 C ATOM 393 CE1 TYR A 27 18.510 1.429 4.888 1.00 0.12 C ATOM 394 CE2 TYR A 27 18.726 1.549 2.508 1.00 63.10 C ATOM 395 CZ TYR A 27 19.257 1.243 3.744 1.00 71.32 C ATOM 396 OH TYR A 27 20.538 0.750 3.835 1.00 64.30 O ATOM 0 H TYR A 27 14.783 1.498 6.116 1.00 12.51 H new ATOM 0 HA TYR A 27 13.226 2.148 3.746 1.00 1.33 H new ATOM 0 HB2 TYR A 27 14.997 2.899 2.406 1.00 70.11 H new ATOM 0 HB3 TYR A 27 15.229 3.777 3.905 1.00 70.11 H new ATOM 0 HD1 TYR A 27 16.642 2.068 5.689 1.00 11.34 H new ATOM 0 HD2 TYR A 27 17.028 2.285 1.452 1.00 60.03 H new ATOM 0 HE1 TYR A 27 18.928 1.189 5.854 1.00 0.12 H new ATOM 0 HE2 TYR A 27 19.313 1.401 1.613 1.00 63.10 H new ATOM 0 HH TYR A 27 20.925 0.678 2.938 1.00 64.30 H new ATOM 406 N CYS A 28 13.923 -0.061 2.741 1.00 45.33 N ATOM 407 CA CYS A 28 14.112 -1.449 2.337 1.00 43.33 C ATOM 408 C CYS A 28 15.596 -1.776 2.191 1.00 53.33 C ATOM 409 O CYS A 28 16.422 -0.884 2.001 1.00 65.44 O ATOM 410 CB CYS A 28 13.387 -1.721 1.018 1.00 75.13 C ATOM 411 SG CYS A 28 11.605 -2.052 1.204 1.00 71.21 S ATOM 0 H CYS A 28 13.324 0.481 2.118 1.00 45.33 H new ATOM 0 HA CYS A 28 13.692 -2.088 3.114 1.00 43.33 H new ATOM 0 HB2 CYS A 28 13.519 -0.863 0.359 1.00 75.13 H new ATOM 0 HB3 CYS A 28 13.855 -2.575 0.528 1.00 75.13 H new ATOM 416 N ALA A 29 15.924 -3.060 2.281 1.00 63.31 N ATOM 417 CA ALA A 29 17.307 -3.506 2.157 1.00 54.34 C ATOM 418 C ALA A 29 17.394 -4.814 1.377 1.00 1.44 C ATOM 419 O ALA A 29 16.531 -5.682 1.506 1.00 24.31 O ATOM 420 CB ALA A 29 17.935 -3.666 3.533 1.00 62.00 C ATOM 0 H ALA A 29 15.251 -3.810 2.439 1.00 63.31 H new ATOM 0 HA ALA A 29 17.860 -2.747 1.604 1.00 54.34 H new ATOM 0 HB1 ALA A 29 18.967 -3.999 3.425 1.00 62.00 H new ATOM 0 HB2 ALA A 29 17.915 -2.710 4.055 1.00 62.00 H new ATOM 0 HB3 ALA A 29 17.373 -4.404 4.106 1.00 62.00 H new ATOM 426 N TRP A 30 18.440 -4.946 0.570 1.00 72.43 N ATOM 427 CA TRP A 30 18.639 -6.149 -0.231 1.00 73.12 C ATOM 428 C TRP A 30 19.144 -7.300 0.632 1.00 75.34 C ATOM 429 O TRP A 30 19.569 -7.096 1.769 1.00 42.34 O ATOM 430 CB TRP A 30 19.627 -5.874 -1.365 1.00 45.32 C ATOM 431 CG TRP A 30 18.962 -5.534 -2.664 1.00 53.43 C ATOM 432 CD1 TRP A 30 19.238 -4.468 -3.473 1.00 24.23 C ATOM 433 CD2 TRP A 30 17.907 -6.261 -3.303 1.00 21.30 C ATOM 434 NE1 TRP A 30 18.419 -4.490 -4.576 1.00 1.24 N ATOM 435 CE2 TRP A 30 17.594 -5.580 -4.496 1.00 30.33 C ATOM 436 CE3 TRP A 30 17.198 -7.423 -2.985 1.00 3.22 C ATOM 437 CZ2 TRP A 30 16.603 -6.023 -5.367 1.00 74.21 C ATOM 438 CZ3 TRP A 30 16.214 -7.861 -3.851 1.00 4.04 C ATOM 439 CH2 TRP A 30 15.924 -7.163 -5.031 1.00 23.14 C ATOM 0 H TRP A 30 19.163 -4.236 0.453 1.00 72.43 H new ATOM 0 HA TRP A 30 17.677 -6.434 -0.658 1.00 73.12 H new ATOM 0 HB2 TRP A 30 20.282 -5.053 -1.075 1.00 45.32 H new ATOM 0 HB3 TRP A 30 20.259 -6.751 -1.507 1.00 45.32 H new ATOM 0 HD1 TRP A 30 19.990 -3.718 -3.275 1.00 24.23 H new ATOM 0 HE1 TRP A 30 18.425 -3.805 -5.332 1.00 1.24 H new ATOM 0 HE3 TRP A 30 17.415 -7.969 -2.079 1.00 3.22 H new ATOM 0 HZ2 TRP A 30 16.378 -5.486 -6.276 1.00 74.21 H new ATOM 0 HZ3 TRP A 30 15.659 -8.757 -3.614 1.00 4.04 H new ATOM 0 HH2 TRP A 30 15.150 -7.532 -5.688 1.00 23.14 H new ATOM 450 N ASP A 31 19.094 -8.510 0.085 1.00 54.13 N ATOM 451 CA ASP A 31 19.547 -9.694 0.805 1.00 45.02 C ATOM 452 C ASP A 31 18.865 -9.797 2.165 1.00 22.43 C ATOM 453 O ASP A 31 19.442 -10.310 3.123 1.00 5.43 O ATOM 454 CB ASP A 31 21.066 -9.658 0.983 1.00 0.54 C ATOM 455 CG ASP A 31 21.789 -9.253 -0.286 1.00 72.14 C ATOM 456 OD1 ASP A 31 21.529 -9.872 -1.340 1.00 40.40 O ATOM 457 OD2 ASP A 31 22.614 -8.318 -0.227 1.00 14.42 O ATOM 0 H ASP A 31 18.744 -8.696 -0.855 1.00 54.13 H new ATOM 0 HA ASP A 31 19.278 -10.572 0.217 1.00 45.02 H new ATOM 0 HB2 ASP A 31 21.319 -8.959 1.780 1.00 0.54 H new ATOM 0 HB3 ASP A 31 21.415 -10.641 1.298 1.00 0.54 H new ATOM 462 N GLY A 32 17.632 -9.306 2.242 1.00 0.13 N ATOM 463 CA GLY A 32 16.892 -9.352 3.490 1.00 51.42 C ATOM 464 C GLY A 32 17.624 -8.662 4.624 1.00 52.42 C ATOM 465 O GLY A 32 18.430 -7.759 4.395 1.00 22.32 O ATOM 0 H GLY A 32 17.132 -8.877 1.463 1.00 0.13 H new ATOM 0 HA2 GLY A 32 15.919 -8.881 3.350 1.00 51.42 H new ATOM 0 HA3 GLY A 32 16.706 -10.391 3.761 1.00 51.42 H new