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 Set 1.1: A 10 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : 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+ 166:sc=-0.00813 (180deg=-0.15) USER MOD Single : A 18 HIS : no HD1:sc= -0.0273 X(o=-0.027,f=-0.027) USER MOD Single : A 20 SER OG : rot 180:sc=-0.00426 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 4.327 -0.931 -2.312 1.00 2.34 N ATOM 17 CA CYS A 2 5.644 -1.550 -2.227 1.00 61.30 C ATOM 18 C CYS A 2 6.688 -0.711 -2.957 1.00 43.43 C ATOM 19 O CYS A 2 6.413 -0.139 -4.012 1.00 71.14 O ATOM 20 CB CYS A 2 5.606 -2.962 -2.816 1.00 54.45 C ATOM 21 SG CYS A 2 4.212 -3.976 -2.226 1.00 62.04 S ATOM 0 HA CYS A 2 5.922 -1.609 -1.175 1.00 61.30 H new ATOM 0 HB2 CYS A 2 5.555 -2.890 -3.902 1.00 54.45 H new ATOM 0 HB3 CYS A 2 6.539 -3.470 -2.574 1.00 54.45 H new ATOM 26 N ARG A 3 7.887 -0.641 -2.388 1.00 62.31 N ATOM 27 CA ARG A 3 8.972 0.129 -2.984 1.00 24.22 C ATOM 28 C ARG A 3 10.264 -0.683 -3.010 1.00 43.31 C ATOM 29 O ARG A 3 10.334 -1.777 -2.450 1.00 15.12 O ATOM 30 CB ARG A 3 9.190 1.429 -2.207 1.00 71.22 C ATOM 31 CG ARG A 3 7.904 2.184 -1.911 1.00 23.40 C ATOM 32 CD ARG A 3 7.983 3.626 -2.386 1.00 3.13 C ATOM 33 NE ARG A 3 6.757 4.365 -2.098 1.00 73.12 N ATOM 34 CZ ARG A 3 6.406 5.481 -2.728 1.00 22.31 C ATOM 35 NH1 ARG A 3 7.185 5.984 -3.676 1.00 31.42 N ATOM 36 NH2 ARG A 3 5.274 6.096 -2.410 1.00 22.30 N ATOM 0 H ARG A 3 8.132 -1.108 -1.515 1.00 62.31 H new ATOM 0 HA ARG A 3 8.693 0.369 -4.010 1.00 24.22 H new ATOM 0 HB2 ARG A 3 9.692 1.201 -1.267 1.00 71.22 H new ATOM 0 HB3 ARG A 3 9.858 2.075 -2.776 1.00 71.22 H new ATOM 0 HG2 ARG A 3 7.067 1.684 -2.399 1.00 23.40 H new ATOM 0 HG3 ARG A 3 7.707 2.163 -0.839 1.00 23.40 H new ATOM 0 HD2 ARG A 3 8.826 4.121 -1.904 1.00 3.13 H new ATOM 0 HD3 ARG A 3 8.174 3.644 -3.459 1.00 3.13 H new ATOM 0 HE ARG A 3 6.136 4.005 -1.373 1.00 73.12 H new ATOM 0 HH11 ARG A 3 8.056 5.514 -3.923 1.00 31.42 H new ATOM 0 HH12 ARG A 3 6.913 6.841 -4.158 1.00 31.42 H new ATOM 0 HH21 ARG A 3 4.672 5.712 -1.681 1.00 22.30 H new ATOM 0 HH22 ARG A 3 5.006 6.953 -2.894 1.00 22.30 H new ATOM 50 N TYR A 4 11.285 -0.140 -3.665 1.00 14.44 N ATOM 51 CA TYR A 4 12.573 -0.814 -3.767 1.00 22.23 C ATOM 52 C TYR A 4 13.465 -0.467 -2.579 1.00 24.34 C ATOM 53 O TYR A 4 13.044 0.228 -1.653 1.00 24.53 O ATOM 54 CB TYR A 4 13.272 -0.430 -5.072 1.00 75.23 C ATOM 55 CG TYR A 4 13.010 0.996 -5.502 1.00 61.42 C ATOM 56 CD1 TYR A 4 13.759 2.046 -4.987 1.00 0.13 C ATOM 57 CD2 TYR A 4 12.014 1.292 -6.425 1.00 44.10 C ATOM 58 CE1 TYR A 4 13.523 3.350 -5.376 1.00 50.31 C ATOM 59 CE2 TYR A 4 11.772 2.593 -6.821 1.00 43.24 C ATOM 60 CZ TYR A 4 12.529 3.619 -6.294 1.00 32.32 C ATOM 61 OH TYR A 4 12.292 4.916 -6.685 1.00 55.44 O ATOM 0 H TYR A 4 11.245 0.765 -4.133 1.00 14.44 H new ATOM 0 HA TYR A 4 12.393 -1.889 -3.762 1.00 22.23 H new ATOM 0 HB2 TYR A 4 14.346 -0.574 -4.955 1.00 75.23 H new ATOM 0 HB3 TYR A 4 12.944 -1.105 -5.862 1.00 75.23 H new ATOM 0 HD1 TYR A 4 14.540 1.839 -4.270 1.00 0.13 H new ATOM 0 HD2 TYR A 4 11.419 0.491 -6.840 1.00 44.10 H new ATOM 0 HE1 TYR A 4 14.113 4.155 -4.964 1.00 50.31 H new ATOM 0 HE2 TYR A 4 10.994 2.806 -7.539 1.00 43.24 H new ATOM 0 HH TYR A 4 11.560 4.933 -7.337 1.00 55.44 H new ATOM 71 N LEU A 5 14.700 -0.956 -2.612 1.00 43.44 N ATOM 72 CA LEU A 5 15.655 -0.698 -1.539 1.00 55.34 C ATOM 73 C LEU A 5 15.759 0.796 -1.251 1.00 43.53 C ATOM 74 O LEU A 5 15.682 1.224 -0.099 1.00 54.24 O ATOM 75 CB LEU A 5 17.030 -1.255 -1.909 1.00 23.10 C ATOM 76 CG LEU A 5 18.033 -1.383 -0.762 1.00 32.45 C ATOM 77 CD1 LEU A 5 19.088 -2.429 -1.089 1.00 14.04 C ATOM 78 CD2 LEU A 5 18.684 -0.039 -0.470 1.00 20.44 C ATOM 0 H LEU A 5 15.064 -1.533 -3.370 1.00 43.44 H new ATOM 0 HA LEU A 5 15.298 -1.199 -0.639 1.00 55.34 H new ATOM 0 HB2 LEU A 5 16.893 -2.239 -2.357 1.00 23.10 H new ATOM 0 HB3 LEU A 5 17.465 -0.614 -2.676 1.00 23.10 H new ATOM 0 HG LEU A 5 17.496 -1.705 0.130 1.00 32.45 H new ATOM 0 HD11 LEU A 5 19.793 -2.506 -0.261 1.00 14.04 H new ATOM 0 HD12 LEU A 5 18.607 -3.394 -1.247 1.00 14.04 H new ATOM 0 HD13 LEU A 5 19.621 -2.137 -1.994 1.00 14.04 H new ATOM 0 HD21 LEU A 5 19.395 -0.149 0.349 1.00 20.44 H new ATOM 0 HD22 LEU A 5 19.207 0.313 -1.359 1.00 20.44 H new ATOM 0 HD23 LEU A 5 17.917 0.684 -0.190 1.00 20.44 H new ATOM 90 N PHE A 6 15.934 1.586 -2.306 1.00 10.34 N ATOM 91 CA PHE A 6 16.048 3.033 -2.166 1.00 50.42 C ATOM 92 C PHE A 6 14.676 3.670 -1.964 1.00 21.05 C ATOM 93 O PHE A 6 14.566 4.874 -1.734 1.00 31.53 O ATOM 94 CB PHE A 6 16.724 3.634 -3.400 1.00 42.23 C ATOM 95 CG PHE A 6 18.222 3.683 -3.299 1.00 70.01 C ATOM 96 CD1 PHE A 6 18.972 2.520 -3.365 1.00 2.04 C ATOM 97 CD2 PHE A 6 18.880 4.892 -3.138 1.00 34.11 C ATOM 98 CE1 PHE A 6 20.351 2.561 -3.272 1.00 53.32 C ATOM 99 CE2 PHE A 6 20.258 4.939 -3.045 1.00 53.43 C ATOM 100 CZ PHE A 6 20.994 3.773 -3.111 1.00 61.33 C ATOM 0 H PHE A 6 16.000 1.248 -3.266 1.00 10.34 H new ATOM 0 HA PHE A 6 16.659 3.241 -1.287 1.00 50.42 H new ATOM 0 HB2 PHE A 6 16.446 3.050 -4.277 1.00 42.23 H new ATOM 0 HB3 PHE A 6 16.345 4.644 -3.556 1.00 42.23 H new ATOM 0 HD1 PHE A 6 18.474 1.570 -3.491 1.00 2.04 H new ATOM 0 HD2 PHE A 6 18.310 5.808 -3.085 1.00 34.11 H new ATOM 0 HE1 PHE A 6 20.924 1.647 -3.325 1.00 53.32 H new ATOM 0 HE2 PHE A 6 20.759 5.888 -2.921 1.00 53.43 H new ATOM 0 HZ PHE A 6 22.071 3.808 -3.037 1.00 61.33 H new ATOM 110 N GLY A 7 13.632 2.852 -2.051 1.00 74.23 N ATOM 111 CA GLY A 7 12.281 3.352 -1.876 1.00 33.00 C ATOM 112 C GLY A 7 12.088 4.047 -0.543 1.00 3.50 C ATOM 113 O GLY A 7 11.914 5.264 -0.489 1.00 50.10 O ATOM 0 H GLY A 7 13.698 1.852 -2.240 1.00 74.23 H new ATOM 0 HA2 GLY A 7 12.047 4.047 -2.682 1.00 33.00 H new ATOM 0 HA3 GLY A 7 11.577 2.524 -1.956 1.00 33.00 H new ATOM 117 N GLY A 8 12.118 3.273 0.537 1.00 25.52 N ATOM 118 CA GLY A 8 11.943 3.839 1.862 1.00 73.03 C ATOM 119 C GLY A 8 10.602 3.481 2.472 1.00 23.12 C ATOM 120 O GLY A 8 9.562 3.613 1.826 1.00 23.43 O ATOM 0 H GLY A 8 12.260 2.263 0.518 1.00 25.52 H new ATOM 0 HA2 GLY A 8 12.742 3.484 2.514 1.00 73.03 H new ATOM 0 HA3 GLY A 8 12.035 4.924 1.806 1.00 73.03 H new ATOM 124 N CYS A 9 10.625 3.025 3.720 1.00 23.11 N ATOM 125 CA CYS A 9 9.403 2.644 4.418 1.00 4.12 C ATOM 126 C CYS A 9 9.599 2.705 5.930 1.00 24.24 C ATOM 127 O CYS A 9 10.680 3.044 6.414 1.00 55.14 O ATOM 128 CB CYS A 9 8.973 1.235 4.005 1.00 51.31 C ATOM 129 SG CYS A 9 10.338 0.031 3.936 1.00 71.02 S ATOM 0 H CYS A 9 11.477 2.910 4.269 1.00 23.11 H new ATOM 0 HA CYS A 9 8.621 3.351 4.142 1.00 4.12 H new ATOM 0 HB2 CYS A 9 8.221 0.876 4.708 1.00 51.31 H new ATOM 0 HB3 CYS A 9 8.497 1.284 3.026 1.00 51.31 H new ATOM 134 N SER A 10 8.547 2.373 6.672 1.00 42.33 N ATOM 135 CA SER A 10 8.602 2.393 8.129 1.00 52.32 C ATOM 136 C SER A 10 8.565 0.976 8.693 1.00 10.43 C ATOM 137 O SER A 10 9.030 0.727 9.805 1.00 2.13 O ATOM 138 CB SER A 10 7.437 3.210 8.693 1.00 62.53 C ATOM 139 OG SER A 10 6.229 2.469 8.653 1.00 4.44 O ATOM 0 H SER A 10 7.646 2.087 6.288 1.00 42.33 H new ATOM 0 HA SER A 10 9.541 2.859 8.427 1.00 52.32 H new ATOM 0 HB2 SER A 10 7.656 3.500 9.721 1.00 62.53 H new ATOM 0 HB3 SER A 10 7.322 4.130 8.120 1.00 62.53 H new ATOM 0 HG SER A 10 5.500 3.012 9.020 1.00 4.44 H new ATOM 145 N SER A 11 8.008 0.052 7.918 1.00 60.51 N ATOM 146 CA SER A 11 7.906 -1.340 8.341 1.00 61.32 C ATOM 147 C SER A 11 8.329 -2.282 7.217 1.00 12.21 C ATOM 148 O SER A 11 8.422 -1.881 6.056 1.00 32.04 O ATOM 149 CB SER A 11 6.475 -1.659 8.777 1.00 30.24 C ATOM 150 OG SER A 11 5.965 -0.650 9.631 1.00 3.42 O ATOM 0 H SER A 11 7.620 0.242 6.994 1.00 60.51 H new ATOM 0 HA SER A 11 8.577 -1.487 9.187 1.00 61.32 H new ATOM 0 HB2 SER A 11 5.836 -1.753 7.899 1.00 30.24 H new ATOM 0 HB3 SER A 11 6.454 -2.620 9.291 1.00 30.24 H new ATOM 0 HG SER A 11 5.049 -0.877 9.894 1.00 3.42 H new ATOM 156 N THR A 12 8.584 -3.538 7.571 1.00 44.25 N ATOM 157 CA THR A 12 8.999 -4.537 6.594 1.00 35.31 C ATOM 158 C THR A 12 7.844 -4.919 5.675 1.00 70.40 C ATOM 159 O THR A 12 8.057 -5.370 4.550 1.00 60.53 O ATOM 160 CB THR A 12 9.534 -5.807 7.282 1.00 34.25 C ATOM 161 OG1 THR A 12 8.480 -6.455 8.004 1.00 55.43 O ATOM 162 CG2 THR A 12 10.672 -5.469 8.233 1.00 11.42 C ATOM 0 H THR A 12 8.510 -3.887 8.527 1.00 44.25 H new ATOM 0 HA THR A 12 9.798 -4.089 6.003 1.00 35.31 H new ATOM 0 HB THR A 12 9.912 -6.478 6.511 1.00 34.25 H new ATOM 0 HG1 THR A 12 8.828 -7.262 8.437 1.00 55.43 H new ATOM 0 HG21 THR A 12 11.033 -6.382 8.707 1.00 11.42 H new ATOM 0 HG22 THR A 12 11.485 -5.003 7.676 1.00 11.42 H new ATOM 0 HG23 THR A 12 10.314 -4.780 8.998 1.00 11.42 H new ATOM 170 N SER A 13 6.621 -4.735 6.161 1.00 33.32 N ATOM 171 CA SER A 13 5.432 -5.064 5.384 1.00 54.13 C ATOM 172 C SER A 13 5.404 -4.279 4.076 1.00 54.12 C ATOM 173 O SER A 13 4.756 -4.684 3.110 1.00 44.51 O ATOM 174 CB SER A 13 4.168 -4.770 6.195 1.00 4.03 C ATOM 175 OG SER A 13 3.788 -5.893 6.971 1.00 72.11 O ATOM 0 H SER A 13 6.427 -4.360 7.089 1.00 33.32 H new ATOM 0 HA SER A 13 5.465 -6.128 5.149 1.00 54.13 H new ATOM 0 HB2 SER A 13 4.342 -3.915 6.848 1.00 4.03 H new ATOM 0 HB3 SER A 13 3.355 -4.497 5.522 1.00 4.03 H new ATOM 0 HG SER A 13 2.979 -5.679 7.481 1.00 72.11 H new ATOM 181 N ASP A 14 6.110 -3.154 4.053 1.00 22.22 N ATOM 182 CA ASP A 14 6.168 -2.312 2.864 1.00 3.55 C ATOM 183 C ASP A 14 7.008 -2.968 1.773 1.00 22.23 C ATOM 184 O ASP A 14 6.670 -2.903 0.591 1.00 21.20 O ATOM 185 CB ASP A 14 6.746 -0.939 3.214 1.00 64.22 C ATOM 186 CG ASP A 14 6.160 0.170 2.362 1.00 25.31 C ATOM 187 OD1 ASP A 14 5.052 0.644 2.686 1.00 14.43 O ATOM 188 OD2 ASP A 14 6.811 0.563 1.372 1.00 41.41 O ATOM 0 H ASP A 14 6.650 -2.804 4.844 1.00 22.22 H new ATOM 0 HA ASP A 14 5.153 -2.186 2.488 1.00 3.55 H new ATOM 0 HB2 ASP A 14 6.555 -0.725 4.266 1.00 64.22 H new ATOM 0 HB3 ASP A 14 7.828 -0.960 3.084 1.00 64.22 H new ATOM 193 N CYS A 15 8.105 -3.600 2.178 1.00 41.23 N ATOM 194 CA CYS A 15 8.995 -4.267 1.235 1.00 20.45 C ATOM 195 C CYS A 15 8.323 -5.496 0.629 1.00 12.14 C ATOM 196 O CYS A 15 7.963 -6.435 1.340 1.00 1.23 O ATOM 197 CB CYS A 15 10.295 -4.675 1.931 1.00 4.00 C ATOM 198 SG CYS A 15 11.238 -3.278 2.623 1.00 62.04 S ATOM 0 H CYS A 15 8.399 -3.664 3.153 1.00 41.23 H new ATOM 0 HA CYS A 15 9.224 -3.567 0.432 1.00 20.45 H new ATOM 0 HB2 CYS A 15 10.061 -5.374 2.734 1.00 4.00 H new ATOM 0 HB3 CYS A 15 10.925 -5.207 1.218 1.00 4.00 H new ATOM 203 N CYS A 16 8.157 -5.483 -0.689 1.00 13.41 N ATOM 204 CA CYS A 16 7.528 -6.594 -1.392 1.00 60.13 C ATOM 205 C CYS A 16 8.480 -7.194 -2.423 1.00 3.11 C ATOM 206 O CYS A 16 8.198 -8.238 -3.012 1.00 5.31 O ATOM 207 CB CYS A 16 6.243 -6.129 -2.079 1.00 53.44 C ATOM 208 SG CYS A 16 5.077 -5.270 -0.973 1.00 44.04 S ATOM 0 H CYS A 16 8.450 -4.714 -1.292 1.00 13.41 H new ATOM 0 HA CYS A 16 7.282 -7.362 -0.659 1.00 60.13 H new ATOM 0 HB2 CYS A 16 6.504 -5.463 -2.902 1.00 53.44 H new ATOM 0 HB3 CYS A 16 5.743 -6.994 -2.515 1.00 53.44 H new ATOM 213 N LYS A 17 9.609 -6.527 -2.636 1.00 5.24 N ATOM 214 CA LYS A 17 10.605 -6.993 -3.593 1.00 44.11 C ATOM 215 C LYS A 17 11.678 -7.827 -2.900 1.00 72.31 C ATOM 216 O LYS A 17 12.858 -7.747 -3.241 1.00 43.52 O ATOM 217 CB LYS A 17 11.252 -5.804 -4.307 1.00 52.24 C ATOM 218 CG LYS A 17 11.401 -6.002 -5.806 1.00 22.42 C ATOM 219 CD LYS A 17 10.151 -5.569 -6.553 1.00 61.11 C ATOM 220 CE LYS A 17 10.140 -6.102 -7.978 1.00 24.24 C ATOM 221 NZ LYS A 17 9.889 -7.569 -8.019 1.00 25.51 N ATOM 0 H LYS A 17 9.857 -5.661 -2.158 1.00 5.24 H new ATOM 0 HA LYS A 17 10.100 -7.620 -4.328 1.00 44.11 H new ATOM 0 HB2 LYS A 17 10.653 -4.912 -4.125 1.00 52.24 H new ATOM 0 HB3 LYS A 17 12.235 -5.622 -3.874 1.00 52.24 H new ATOM 0 HG2 LYS A 17 12.257 -5.431 -6.166 1.00 22.42 H new ATOM 0 HG3 LYS A 17 11.606 -7.052 -6.017 1.00 22.42 H new ATOM 0 HD2 LYS A 17 9.268 -5.925 -6.023 1.00 61.11 H new ATOM 0 HD3 LYS A 17 10.095 -4.481 -6.570 1.00 61.11 H new ATOM 0 HE2 LYS A 17 9.371 -5.586 -8.553 1.00 24.24 H new ATOM 0 HE3 LYS A 17 11.095 -5.883 -8.455 1.00 24.24 H new ATOM 0 HZ1 LYS A 17 9.654 -7.854 -8.991 1.00 25.51 H new ATOM 0 HZ2 LYS A 17 10.741 -8.076 -7.706 1.00 25.51 H new ATOM 0 HZ3 LYS A 17 9.096 -7.803 -7.388 1.00 25.51 H new ATOM 235 N HIS A 18 11.259 -8.630 -1.926 1.00 45.14 N ATOM 236 CA HIS A 18 12.185 -9.481 -1.187 1.00 34.11 C ATOM 237 C HIS A 18 13.185 -8.641 -0.400 1.00 3.55 C ATOM 238 O HIS A 18 14.306 -9.078 -0.134 1.00 11.51 O ATOM 239 CB HIS A 18 12.927 -10.415 -2.143 1.00 74.41 C ATOM 240 CG HIS A 18 12.031 -11.094 -3.133 1.00 53.54 C ATOM 241 ND1 HIS A 18 12.115 -10.882 -4.493 1.00 45.23 N ATOM 242 CD2 HIS A 18 11.028 -11.985 -2.955 1.00 22.33 C ATOM 243 CE1 HIS A 18 11.203 -11.613 -5.108 1.00 52.32 C ATOM 244 NE2 HIS A 18 10.530 -12.292 -4.197 1.00 32.00 N ATOM 0 H HIS A 18 10.286 -8.709 -1.631 1.00 45.14 H new ATOM 0 HA HIS A 18 11.606 -10.079 -0.483 1.00 34.11 H new ATOM 0 HB2 HIS A 18 13.683 -9.844 -2.682 1.00 74.41 H new ATOM 0 HB3 HIS A 18 13.453 -11.173 -1.562 1.00 74.41 H new ATOM 0 HD2 HIS A 18 10.683 -12.381 -2.011 1.00 22.33 H new ATOM 0 HE1 HIS A 18 11.036 -11.649 -6.174 1.00 52.32 H new ATOM 0 HE2 HIS A 18 9.765 -12.939 -4.385 1.00 32.00 H new ATOM 252 N LEU A 19 12.774 -7.433 -0.030 1.00 1.33 N ATOM 253 CA LEU A 19 13.635 -6.530 0.727 1.00 52.11 C ATOM 254 C LEU A 19 13.207 -6.469 2.190 1.00 42.52 C ATOM 255 O LEU A 19 12.096 -6.866 2.539 1.00 11.13 O ATOM 256 CB LEU A 19 13.601 -5.129 0.115 1.00 51.44 C ATOM 257 CG LEU A 19 13.972 -5.034 -1.366 1.00 14.11 C ATOM 258 CD1 LEU A 19 13.103 -4.003 -2.069 1.00 14.31 C ATOM 259 CD2 LEU A 19 15.445 -4.690 -1.526 1.00 4.04 C ATOM 0 H LEU A 19 11.850 -7.056 -0.242 1.00 1.33 H new ATOM 0 HA LEU A 19 14.654 -6.915 0.681 1.00 52.11 H new ATOM 0 HB2 LEU A 19 12.598 -4.722 0.245 1.00 51.44 H new ATOM 0 HB3 LEU A 19 14.280 -4.491 0.681 1.00 51.44 H new ATOM 0 HG LEU A 19 13.794 -6.005 -1.828 1.00 14.11 H new ATOM 0 HD11 LEU A 19 13.381 -3.949 -3.121 1.00 14.31 H new ATOM 0 HD12 LEU A 19 12.055 -4.292 -1.985 1.00 14.31 H new ATOM 0 HD13 LEU A 19 13.248 -3.027 -1.605 1.00 14.31 H new ATOM 0 HD21 LEU A 19 15.691 -4.627 -2.586 1.00 4.04 H new ATOM 0 HD22 LEU A 19 15.649 -3.732 -1.048 1.00 4.04 H new ATOM 0 HD23 LEU A 19 16.052 -5.465 -1.058 1.00 4.04 H new ATOM 271 N SER A 20 14.097 -5.966 3.040 1.00 15.13 N ATOM 272 CA SER A 20 13.812 -5.854 4.466 1.00 0.51 C ATOM 273 C SER A 20 13.916 -4.403 4.928 1.00 30.21 C ATOM 274 O SER A 20 14.981 -3.790 4.852 1.00 50.20 O ATOM 275 CB SER A 20 14.776 -6.727 5.271 1.00 63.35 C ATOM 276 OG SER A 20 14.334 -8.073 5.309 1.00 63.25 O ATOM 0 H SER A 20 15.020 -5.630 2.766 1.00 15.13 H new ATOM 0 HA SER A 20 12.792 -6.200 4.636 1.00 0.51 H new ATOM 0 HB2 SER A 20 15.771 -6.680 4.828 1.00 63.35 H new ATOM 0 HB3 SER A 20 14.861 -6.340 6.286 1.00 63.35 H new ATOM 0 HG SER A 20 14.968 -8.611 5.828 1.00 63.25 H new ATOM 282 N CYS A 21 12.802 -3.860 5.408 1.00 71.44 N ATOM 283 CA CYS A 21 12.765 -2.482 5.882 1.00 32.52 C ATOM 284 C CYS A 21 13.463 -2.353 7.233 1.00 62.42 C ATOM 285 O CYS A 21 12.919 -2.747 8.265 1.00 41.13 O ATOM 286 CB CYS A 21 11.318 -1.999 5.996 1.00 52.24 C ATOM 287 SG CYS A 21 11.110 -0.208 5.737 1.00 1.41 S ATOM 0 H CYS A 21 11.912 -4.354 5.479 1.00 71.44 H new ATOM 0 HA CYS A 21 13.293 -1.861 5.159 1.00 32.52 H new ATOM 0 HB2 CYS A 21 10.709 -2.534 5.267 1.00 52.24 H new ATOM 0 HB3 CYS A 21 10.936 -2.259 6.983 1.00 52.24 H new ATOM 292 N ARG A 22 14.671 -1.799 7.218 1.00 61.25 N ATOM 293 CA ARG A 22 15.444 -1.619 8.440 1.00 4.12 C ATOM 294 C ARG A 22 14.852 -0.506 9.299 1.00 12.51 C ATOM 295 O ARG A 22 14.542 0.577 8.802 1.00 12.22 O ATOM 296 CB ARG A 22 16.902 -1.298 8.104 1.00 11.53 C ATOM 297 CG ARG A 22 17.572 -2.348 7.235 1.00 65.42 C ATOM 298 CD ARG A 22 18.328 -3.367 8.074 1.00 3.52 C ATOM 299 NE ARG A 22 19.678 -2.913 8.401 1.00 73.34 N ATOM 300 CZ ARG A 22 20.557 -3.647 9.073 1.00 31.34 C ATOM 301 NH1 ARG A 22 20.230 -4.863 9.489 1.00 64.43 N ATOM 302 NH2 ARG A 22 21.766 -3.165 9.332 1.00 72.32 N ATOM 0 H ARG A 22 15.135 -1.467 6.373 1.00 61.25 H new ATOM 0 HA ARG A 22 15.405 -2.550 9.005 1.00 4.12 H new ATOM 0 HB2 ARG A 22 16.945 -0.335 7.594 1.00 11.53 H new ATOM 0 HB3 ARG A 22 17.465 -1.193 9.031 1.00 11.53 H new ATOM 0 HG2 ARG A 22 16.820 -2.857 6.633 1.00 65.42 H new ATOM 0 HG3 ARG A 22 18.260 -1.863 6.542 1.00 65.42 H new ATOM 0 HD2 ARG A 22 17.777 -3.559 8.995 1.00 3.52 H new ATOM 0 HD3 ARG A 22 18.384 -4.312 7.533 1.00 3.52 H new ATOM 0 HE ARG A 22 19.960 -1.981 8.096 1.00 73.34 H new ATOM 0 HH11 ARG A 22 19.301 -5.237 9.293 1.00 64.43 H new ATOM 0 HH12 ARG A 22 20.907 -5.425 10.005 1.00 64.43 H new ATOM 0 HH21 ARG A 22 22.021 -2.230 9.015 1.00 72.32 H new ATOM 0 HH22 ARG A 22 22.440 -3.730 9.848 1.00 72.32 H new ATOM 316 N SER A 23 14.697 -0.780 10.590 1.00 31.14 N ATOM 317 CA SER A 23 14.137 0.196 11.518 1.00 45.33 C ATOM 318 C SER A 23 15.168 1.265 11.868 1.00 50.52 C ATOM 319 O SER A 23 14.860 2.238 12.557 1.00 22.24 O ATOM 320 CB SER A 23 13.653 -0.498 12.792 1.00 24.20 C ATOM 321 OG SER A 23 14.635 -0.435 13.812 1.00 64.23 O ATOM 0 H SER A 23 14.951 -1.670 11.018 1.00 31.14 H new ATOM 0 HA SER A 23 13.289 0.678 11.032 1.00 45.33 H new ATOM 0 HB2 SER A 23 12.733 -0.027 13.139 1.00 24.20 H new ATOM 0 HB3 SER A 23 13.416 -1.540 12.575 1.00 24.20 H new ATOM 0 HG SER A 23 14.301 -0.884 14.616 1.00 64.23 H new ATOM 327 N ASP A 24 16.392 1.078 11.388 1.00 62.25 N ATOM 328 CA ASP A 24 17.469 2.026 11.648 1.00 64.31 C ATOM 329 C ASP A 24 17.391 3.213 10.694 1.00 54.33 C ATOM 330 O ASP A 24 17.267 4.360 11.124 1.00 51.14 O ATOM 331 CB ASP A 24 18.828 1.336 11.513 1.00 50.31 C ATOM 332 CG ASP A 24 19.954 2.152 12.117 1.00 51.43 C ATOM 333 OD1 ASP A 24 19.984 3.380 11.890 1.00 63.25 O ATOM 334 OD2 ASP A 24 20.805 1.564 12.816 1.00 63.44 O ATOM 0 H ASP A 24 16.664 0.278 10.816 1.00 62.25 H new ATOM 0 HA ASP A 24 17.357 2.395 12.668 1.00 64.31 H new ATOM 0 HB2 ASP A 24 18.788 0.362 12.000 1.00 50.31 H new ATOM 0 HB3 ASP A 24 19.038 1.157 10.459 1.00 50.31 H new ATOM 339 N TRP A 25 17.464 2.930 9.398 1.00 3.33 N ATOM 340 CA TRP A 25 17.402 3.976 8.383 1.00 25.31 C ATOM 341 C TRP A 25 15.985 4.126 7.842 1.00 30.10 C ATOM 342 O TRP A 25 15.680 5.082 7.129 1.00 72.13 O ATOM 343 CB TRP A 25 18.368 3.662 7.239 1.00 73.31 C ATOM 344 CG TRP A 25 19.725 4.270 7.423 1.00 22.21 C ATOM 345 CD1 TRP A 25 20.571 4.083 8.479 1.00 35.33 C ATOM 346 CD2 TRP A 25 20.392 5.165 6.526 1.00 23.44 C ATOM 347 NE1 TRP A 25 21.723 4.807 8.293 1.00 1.31 N ATOM 348 CE2 TRP A 25 21.639 5.479 7.102 1.00 31.12 C ATOM 349 CE3 TRP A 25 20.059 5.729 5.292 1.00 1.13 C ATOM 350 CZ2 TRP A 25 22.549 6.333 6.486 1.00 62.15 C ATOM 351 CZ3 TRP A 25 20.964 6.577 4.682 1.00 74.24 C ATOM 352 CH2 TRP A 25 22.197 6.872 5.278 1.00 72.41 C ATOM 0 H TRP A 25 17.566 1.986 9.025 1.00 3.33 H new ATOM 0 HA TRP A 25 17.694 4.917 8.848 1.00 25.31 H new ATOM 0 HB2 TRP A 25 18.472 2.581 7.147 1.00 73.31 H new ATOM 0 HB3 TRP A 25 17.941 4.022 6.303 1.00 73.31 H new ATOM 0 HD1 TRP A 25 20.364 3.457 9.335 1.00 35.33 H new ATOM 0 HE1 TRP A 25 22.513 4.839 8.937 1.00 1.31 H new ATOM 0 HE3 TRP A 25 19.112 5.506 4.823 1.00 1.13 H new ATOM 0 HZ2 TRP A 25 23.499 6.562 6.945 1.00 62.15 H new ATOM 0 HZ3 TRP A 25 20.716 7.020 3.729 1.00 74.24 H new ATOM 0 HH2 TRP A 25 22.883 7.537 4.775 1.00 72.41 H new ATOM 363 N LYS A 26 15.121 3.176 8.186 1.00 44.35 N ATOM 364 CA LYS A 26 13.735 3.203 7.736 1.00 53.43 C ATOM 365 C LYS A 26 13.653 3.079 6.218 1.00 54.23 C ATOM 366 O LYS A 26 12.984 3.873 5.556 1.00 50.25 O ATOM 367 CB LYS A 26 13.055 4.497 8.190 1.00 51.13 C ATOM 368 CG LYS A 26 13.310 4.839 9.647 1.00 2.34 C ATOM 369 CD LYS A 26 12.226 5.745 10.206 1.00 54.22 C ATOM 370 CE LYS A 26 11.050 4.942 10.742 1.00 43.40 C ATOM 371 NZ LYS A 26 9.938 5.823 11.196 1.00 23.30 N ATOM 0 H LYS A 26 15.357 2.378 8.775 1.00 44.35 H new ATOM 0 HA LYS A 26 13.218 2.353 8.181 1.00 53.43 H new ATOM 0 HB2 LYS A 26 13.404 5.319 7.566 1.00 51.13 H new ATOM 0 HB3 LYS A 26 11.981 4.409 8.029 1.00 51.13 H new ATOM 0 HG2 LYS A 26 13.357 3.922 10.234 1.00 2.34 H new ATOM 0 HG3 LYS A 26 14.279 5.328 9.742 1.00 2.34 H new ATOM 0 HD2 LYS A 26 12.641 6.361 11.004 1.00 54.22 H new ATOM 0 HD3 LYS A 26 11.880 6.423 9.426 1.00 54.22 H new ATOM 0 HE2 LYS A 26 10.686 4.269 9.966 1.00 43.40 H new ATOM 0 HE3 LYS A 26 11.383 4.320 11.573 1.00 43.40 H new ATOM 0 HZ1 LYS A 26 9.156 5.238 11.554 1.00 23.30 H new ATOM 0 HZ2 LYS A 26 10.278 6.448 11.954 1.00 23.30 H new ATOM 0 HZ3 LYS A 26 9.603 6.398 10.397 1.00 23.30 H new ATOM 385 N TYR A 27 14.335 2.078 5.673 1.00 50.20 N ATOM 386 CA TYR A 27 14.340 1.851 4.233 1.00 73.13 C ATOM 387 C TYR A 27 14.572 0.377 3.915 1.00 75.15 C ATOM 388 O TYR A 27 15.253 -0.331 4.656 1.00 22.14 O ATOM 389 CB TYR A 27 15.419 2.704 3.564 1.00 13.31 C ATOM 390 CG TYR A 27 16.805 2.108 3.655 1.00 22.01 C ATOM 391 CD1 TYR A 27 17.350 1.751 4.882 1.00 3.12 C ATOM 392 CD2 TYR A 27 17.570 1.901 2.513 1.00 34.54 C ATOM 393 CE1 TYR A 27 18.617 1.207 4.970 1.00 71.32 C ATOM 394 CE2 TYR A 27 18.837 1.355 2.591 1.00 14.35 C ATOM 395 CZ TYR A 27 19.356 1.011 3.822 1.00 71.41 C ATOM 396 OH TYR A 27 20.617 0.467 3.905 1.00 45.21 O ATOM 0 H TYR A 27 14.892 1.411 6.207 1.00 50.20 H new ATOM 0 HA TYR A 27 13.364 2.140 3.842 1.00 73.13 H new ATOM 0 HB2 TYR A 27 15.161 2.844 2.514 1.00 13.31 H new ATOM 0 HB3 TYR A 27 15.427 3.692 4.024 1.00 13.31 H new ATOM 0 HD1 TYR A 27 16.773 1.901 5.783 1.00 3.12 H new ATOM 0 HD2 TYR A 27 17.167 2.172 1.548 1.00 34.54 H new ATOM 0 HE1 TYR A 27 19.026 0.937 5.932 1.00 71.32 H new ATOM 0 HE2 TYR A 27 19.417 1.199 1.694 1.00 14.35 H new ATOM 0 HH TYR A 27 21.002 0.395 3.007 1.00 45.21 H new ATOM 406 N CYS A 28 14.000 -0.079 2.805 1.00 33.11 N ATOM 407 CA CYS A 28 14.142 -1.468 2.386 1.00 64.01 C ATOM 408 C CYS A 28 15.614 -1.845 2.246 1.00 24.40 C ATOM 409 O CYS A 28 16.471 -0.984 2.048 1.00 55.01 O ATOM 410 CB CYS A 28 13.417 -1.699 1.059 1.00 70.31 C ATOM 411 SG CYS A 28 11.620 -1.949 1.227 1.00 4.23 S ATOM 0 H CYS A 28 13.434 0.494 2.180 1.00 33.11 H new ATOM 0 HA CYS A 28 13.694 -2.101 3.152 1.00 64.01 H new ATOM 0 HB2 CYS A 28 13.595 -0.844 0.407 1.00 70.31 H new ATOM 0 HB3 CYS A 28 13.850 -2.570 0.568 1.00 70.31 H new ATOM 416 N ALA A 29 15.900 -3.139 2.350 1.00 23.14 N ATOM 417 CA ALA A 29 17.267 -3.631 2.233 1.00 23.24 C ATOM 418 C ALA A 29 17.314 -4.942 1.456 1.00 21.42 C ATOM 419 O ALA A 29 16.425 -5.784 1.587 1.00 65.20 O ATOM 420 CB ALA A 29 17.883 -3.811 3.613 1.00 45.11 C ATOM 0 H ALA A 29 15.203 -3.865 2.515 1.00 23.14 H new ATOM 0 HA ALA A 29 17.847 -2.891 1.682 1.00 23.24 H new ATOM 0 HB1 ALA A 29 18.904 -4.179 3.511 1.00 45.11 H new ATOM 0 HB2 ALA A 29 17.893 -2.854 4.135 1.00 45.11 H new ATOM 0 HB3 ALA A 29 17.294 -4.529 4.183 1.00 45.11 H new ATOM 426 N TRP A 30 18.354 -5.108 0.648 1.00 65.33 N ATOM 427 CA TRP A 30 18.516 -6.318 -0.151 1.00 51.35 C ATOM 428 C TRP A 30 19.033 -7.470 0.703 1.00 13.10 C ATOM 429 O TRP A 30 19.495 -7.264 1.825 1.00 4.41 O ATOM 430 CB TRP A 30 19.474 -6.060 -1.316 1.00 30.33 C ATOM 431 CG TRP A 30 18.774 -5.719 -2.596 1.00 62.14 C ATOM 432 CD1 TRP A 30 19.040 -4.661 -3.419 1.00 35.53 C ATOM 433 CD2 TRP A 30 17.693 -6.437 -3.200 1.00 35.44 C ATOM 434 NE1 TRP A 30 18.188 -4.679 -4.497 1.00 32.11 N ATOM 435 CE2 TRP A 30 17.352 -5.759 -4.386 1.00 45.04 C ATOM 436 CE3 TRP A 30 16.980 -7.589 -2.854 1.00 54.51 C ATOM 437 CZ2 TRP A 30 16.331 -6.195 -5.226 1.00 15.43 C ATOM 438 CZ3 TRP A 30 15.965 -8.019 -3.688 1.00 65.30 C ATOM 439 CH2 TRP A 30 15.649 -7.324 -4.863 1.00 30.31 C ATOM 0 H TRP A 30 19.098 -4.421 0.528 1.00 65.33 H new ATOM 0 HA TRP A 30 17.539 -6.595 -0.547 1.00 51.35 H new ATOM 0 HB2 TRP A 30 20.147 -5.245 -1.050 1.00 30.33 H new ATOM 0 HB3 TRP A 30 20.091 -6.945 -1.472 1.00 30.33 H new ATOM 0 HD1 TRP A 30 19.807 -3.920 -3.247 1.00 35.53 H new ATOM 0 HE1 TRP A 30 18.179 -3.999 -5.257 1.00 32.11 H new ATOM 0 HE3 TRP A 30 17.218 -8.133 -1.952 1.00 54.51 H new ATOM 0 HZ2 TRP A 30 16.086 -5.661 -6.132 1.00 15.43 H new ATOM 0 HZ3 TRP A 30 15.406 -8.906 -3.430 1.00 65.30 H new ATOM 0 HH2 TRP A 30 14.851 -7.687 -5.494 1.00 30.31 H new ATOM 450 N ASP A 31 18.951 -8.682 0.166 1.00 61.02 N ATOM 451 CA ASP A 31 19.412 -9.867 0.879 1.00 22.34 C ATOM 452 C ASP A 31 18.756 -9.964 2.253 1.00 32.20 C ATOM 453 O ASP A 31 19.337 -10.504 3.193 1.00 20.04 O ATOM 454 CB ASP A 31 20.934 -9.839 1.029 1.00 61.04 C ATOM 455 CG ASP A 31 21.532 -11.229 1.131 1.00 13.40 C ATOM 456 OD1 ASP A 31 21.365 -12.018 0.178 1.00 64.15 O ATOM 457 OD2 ASP A 31 22.166 -11.526 2.164 1.00 24.32 O ATOM 0 H ASP A 31 18.569 -8.870 -0.761 1.00 61.02 H new ATOM 0 HA ASP A 31 19.128 -10.744 0.297 1.00 22.34 H new ATOM 0 HB2 ASP A 31 21.371 -9.321 0.175 1.00 61.04 H new ATOM 0 HB3 ASP A 31 21.198 -9.267 1.918 1.00 61.04 H new ATOM 462 N GLY A 32 17.540 -9.436 2.361 1.00 3.13 N ATOM 463 CA GLY A 32 16.825 -9.472 3.624 1.00 65.13 C ATOM 464 C GLY A 32 17.554 -8.726 4.724 1.00 31.31 C ATOM 465 O GLY A 32 18.275 -7.764 4.461 1.00 44.35 O ATOM 0 H GLY A 32 17.038 -8.984 1.597 1.00 3.13 H new ATOM 0 HA2 GLY A 32 15.834 -9.038 3.490 1.00 65.13 H new ATOM 0 HA3 GLY A 32 16.680 -10.509 3.927 1.00 65.13 H new