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 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= -0.0584 X(o=-0.058,f=-0.0091) USER MOD Single : A 20 SER OG : rot -170:sc= 0 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 4.023 -1.146 -2.472 1.00 40.44 N ATOM 17 CA CYS A 2 5.374 -1.655 -2.268 1.00 34.02 C ATOM 18 C CYS A 2 6.402 -0.761 -2.955 1.00 10.04 C ATOM 19 O CYS A 2 6.113 -0.135 -3.974 1.00 52.23 O ATOM 20 CB CYS A 2 5.488 -3.085 -2.800 1.00 51.22 C ATOM 21 SG CYS A 2 4.137 -4.186 -2.269 1.00 64.14 S ATOM 0 HA CYS A 2 5.578 -1.655 -1.197 1.00 34.02 H new ATOM 0 HB2 CYS A 2 5.511 -3.055 -3.889 1.00 51.22 H new ATOM 0 HB3 CYS A 2 6.437 -3.508 -2.472 1.00 51.22 H new ATOM 26 N ARG A 3 7.603 -0.707 -2.388 1.00 61.34 N ATOM 27 CA ARG A 3 8.674 0.110 -2.945 1.00 43.20 C ATOM 28 C ARG A 3 9.973 -0.685 -3.037 1.00 63.13 C ATOM 29 O ARG A 3 10.059 -1.813 -2.551 1.00 15.24 O ATOM 30 CB ARG A 3 8.889 1.360 -2.089 1.00 34.21 C ATOM 31 CG ARG A 3 7.596 2.048 -1.681 1.00 70.24 C ATOM 32 CD ARG A 3 7.631 3.534 -2.003 1.00 35.33 C ATOM 33 NE ARG A 3 6.432 4.224 -1.532 1.00 25.42 N ATOM 34 CZ ARG A 3 6.058 5.423 -1.963 1.00 11.04 C ATOM 35 NH1 ARG A 3 6.784 6.062 -2.870 1.00 20.24 N ATOM 36 NH2 ARG A 3 4.955 5.986 -1.486 1.00 74.43 N ATOM 0 H ARG A 3 7.858 -1.219 -1.544 1.00 61.34 H new ATOM 0 HA ARG A 3 8.381 0.412 -3.950 1.00 43.20 H new ATOM 0 HB2 ARG A 3 9.443 1.085 -1.192 1.00 34.21 H new ATOM 0 HB3 ARG A 3 9.508 2.067 -2.642 1.00 34.21 H new ATOM 0 HG2 ARG A 3 6.756 1.582 -2.197 1.00 70.24 H new ATOM 0 HG3 ARG A 3 7.430 1.910 -0.613 1.00 70.24 H new ATOM 0 HD2 ARG A 3 8.512 3.984 -1.545 1.00 35.33 H new ATOM 0 HD3 ARG A 3 7.728 3.669 -3.080 1.00 35.33 H new ATOM 0 HE ARG A 3 5.851 3.759 -0.834 1.00 25.42 H new ATOM 0 HH11 ARG A 3 7.633 5.633 -3.239 1.00 20.24 H new ATOM 0 HH12 ARG A 3 6.494 6.983 -3.199 1.00 20.24 H new ATOM 0 HH21 ARG A 3 4.394 5.498 -0.788 1.00 74.43 H new ATOM 0 HH22 ARG A 3 4.668 6.907 -1.817 1.00 74.43 H new ATOM 50 N TYR A 4 10.982 -0.090 -3.665 1.00 34.21 N ATOM 51 CA TYR A 4 12.275 -0.744 -3.824 1.00 2.12 C ATOM 52 C TYR A 4 13.193 -0.428 -2.647 1.00 45.32 C ATOM 53 O TYR A 4 12.788 0.227 -1.686 1.00 33.22 O ATOM 54 CB TYR A 4 12.935 -0.305 -5.132 1.00 53.12 C ATOM 55 CG TYR A 4 12.645 1.132 -5.504 1.00 22.21 C ATOM 56 CD1 TYR A 4 13.398 2.173 -4.974 1.00 34.42 C ATOM 57 CD2 TYR A 4 11.620 1.448 -6.386 1.00 54.34 C ATOM 58 CE1 TYR A 4 13.136 3.487 -5.310 1.00 71.42 C ATOM 59 CE2 TYR A 4 11.352 2.759 -6.730 1.00 12.54 C ATOM 60 CZ TYR A 4 12.112 3.775 -6.189 1.00 23.05 C ATOM 61 OH TYR A 4 11.849 5.083 -6.527 1.00 64.52 O ATOM 0 H TYR A 4 10.929 0.844 -4.072 1.00 34.21 H new ATOM 0 HA TYR A 4 12.108 -1.821 -3.853 1.00 2.12 H new ATOM 0 HB2 TYR A 4 14.013 -0.439 -5.048 1.00 53.12 H new ATOM 0 HB3 TYR A 4 12.595 -0.956 -5.937 1.00 53.12 H new ATOM 0 HD1 TYR A 4 14.202 1.951 -4.288 1.00 34.42 H new ATOM 0 HD2 TYR A 4 11.022 0.655 -6.810 1.00 54.34 H new ATOM 0 HE1 TYR A 4 13.729 4.284 -4.887 1.00 71.42 H new ATOM 0 HE2 TYR A 4 10.552 2.987 -7.419 1.00 12.54 H new ATOM 0 HH TYR A 4 11.098 5.114 -7.156 1.00 64.52 H new ATOM 71 N LEU A 5 14.434 -0.897 -2.731 1.00 14.53 N ATOM 72 CA LEU A 5 15.412 -0.664 -1.674 1.00 22.20 C ATOM 73 C LEU A 5 15.499 0.819 -1.329 1.00 31.03 C ATOM 74 O LEU A 5 15.442 1.199 -0.159 1.00 43.10 O ATOM 75 CB LEU A 5 16.787 -1.181 -2.102 1.00 73.11 C ATOM 76 CG LEU A 5 17.850 -1.249 -1.005 1.00 73.31 C ATOM 77 CD1 LEU A 5 18.921 -2.267 -1.363 1.00 23.43 C ATOM 78 CD2 LEU A 5 18.469 0.122 -0.777 1.00 21.23 C ATOM 0 H LEU A 5 14.786 -1.440 -3.519 1.00 14.53 H new ATOM 0 HA LEU A 5 15.086 -1.206 -0.786 1.00 22.20 H new ATOM 0 HB2 LEU A 5 16.663 -2.179 -2.522 1.00 73.11 H new ATOM 0 HB3 LEU A 5 17.160 -0.542 -2.903 1.00 73.11 H new ATOM 0 HG LEU A 5 17.370 -1.567 -0.079 1.00 73.31 H new ATOM 0 HD11 LEU A 5 19.669 -2.302 -0.571 1.00 23.43 H new ATOM 0 HD12 LEU A 5 18.465 -3.251 -1.475 1.00 23.43 H new ATOM 0 HD13 LEU A 5 19.398 -1.979 -2.300 1.00 23.43 H new ATOM 0 HD21 LEU A 5 19.223 0.055 0.007 1.00 21.23 H new ATOM 0 HD22 LEU A 5 18.934 0.469 -1.700 1.00 21.23 H new ATOM 0 HD23 LEU A 5 17.693 0.826 -0.475 1.00 21.23 H new ATOM 90 N PHE A 6 15.635 1.653 -2.354 1.00 54.03 N ATOM 91 CA PHE A 6 15.728 3.095 -2.160 1.00 13.23 C ATOM 92 C PHE A 6 14.350 3.700 -1.904 1.00 22.43 C ATOM 93 O PHE A 6 14.225 4.890 -1.620 1.00 5.13 O ATOM 94 CB PHE A 6 16.368 3.756 -3.382 1.00 73.14 C ATOM 95 CG PHE A 6 17.868 3.787 -3.330 1.00 5.40 C ATOM 96 CD1 PHE A 6 18.615 2.737 -3.839 1.00 71.11 C ATOM 97 CD2 PHE A 6 18.533 4.867 -2.771 1.00 52.31 C ATOM 98 CE1 PHE A 6 19.996 2.763 -3.793 1.00 21.22 C ATOM 99 CE2 PHE A 6 19.914 4.899 -2.722 1.00 73.04 C ATOM 100 CZ PHE A 6 20.646 3.845 -3.233 1.00 22.03 C ATOM 0 H PHE A 6 15.683 1.355 -3.328 1.00 54.03 H new ATOM 0 HA PHE A 6 16.354 3.278 -1.287 1.00 13.23 H new ATOM 0 HB2 PHE A 6 16.055 3.223 -4.279 1.00 73.14 H new ATOM 0 HB3 PHE A 6 15.994 4.776 -3.471 1.00 73.14 H new ATOM 0 HD1 PHE A 6 18.112 1.888 -4.277 1.00 71.11 H new ATOM 0 HD2 PHE A 6 17.965 5.693 -2.369 1.00 52.31 H new ATOM 0 HE1 PHE A 6 20.566 1.938 -4.194 1.00 21.22 H new ATOM 0 HE2 PHE A 6 20.420 5.747 -2.285 1.00 73.04 H new ATOM 0 HZ PHE A 6 21.725 3.867 -3.195 1.00 22.03 H new ATOM 110 N GLY A 7 13.317 2.869 -2.007 1.00 63.43 N ATOM 111 CA GLY A 7 11.962 3.338 -1.785 1.00 43.31 C ATOM 112 C GLY A 7 11.797 4.017 -0.440 1.00 3.40 C ATOM 113 O GLY A 7 11.599 5.229 -0.369 1.00 14.41 O ATOM 0 H GLY A 7 13.395 1.879 -2.240 1.00 63.43 H new ATOM 0 HA2 GLY A 7 11.688 4.035 -2.577 1.00 43.31 H new ATOM 0 HA3 GLY A 7 11.274 2.495 -1.850 1.00 43.31 H new ATOM 117 N GLY A 8 11.878 3.234 0.631 1.00 22.41 N ATOM 118 CA GLY A 8 11.732 3.784 1.966 1.00 44.21 C ATOM 119 C GLY A 8 10.416 3.399 2.611 1.00 22.34 C ATOM 120 O GLY A 8 9.353 3.551 2.010 1.00 53.23 O ATOM 0 H GLY A 8 12.042 2.228 0.598 1.00 22.41 H new ATOM 0 HA2 GLY A 8 12.555 3.436 2.591 1.00 44.21 H new ATOM 0 HA3 GLY A 8 11.805 4.870 1.918 1.00 44.21 H new ATOM 124 N CYS A 9 10.486 2.896 3.839 1.00 21.05 N ATOM 125 CA CYS A 9 9.292 2.485 4.567 1.00 33.12 C ATOM 126 C CYS A 9 9.543 2.489 6.072 1.00 24.13 C ATOM 127 O CYS A 9 10.640 2.813 6.528 1.00 61.32 O ATOM 128 CB CYS A 9 8.849 1.091 4.117 1.00 51.42 C ATOM 129 SG CYS A 9 10.212 -0.106 3.956 1.00 62.10 S ATOM 0 H CYS A 9 11.358 2.763 4.351 1.00 21.05 H new ATOM 0 HA CYS A 9 8.499 3.200 4.347 1.00 33.12 H new ATOM 0 HB2 CYS A 9 8.122 0.704 4.831 1.00 51.42 H new ATOM 0 HB3 CYS A 9 8.339 1.176 3.158 1.00 51.42 H new ATOM 134 N SER A 10 8.520 2.127 6.839 1.00 73.52 N ATOM 135 CA SER A 10 8.628 2.092 8.293 1.00 62.54 C ATOM 136 C SER A 10 8.595 0.655 8.805 1.00 31.04 C ATOM 137 O SER A 10 9.089 0.361 9.894 1.00 50.12 O ATOM 138 CB SER A 10 7.495 2.899 8.929 1.00 22.33 C ATOM 139 OG SER A 10 7.678 3.017 10.330 1.00 73.14 O ATOM 0 H SER A 10 7.606 1.854 6.478 1.00 73.52 H new ATOM 0 HA SER A 10 9.583 2.537 8.573 1.00 62.54 H new ATOM 0 HB2 SER A 10 7.454 3.891 8.479 1.00 22.33 H new ATOM 0 HB3 SER A 10 6.540 2.416 8.723 1.00 22.33 H new ATOM 0 HG SER A 10 6.942 3.538 10.713 1.00 73.14 H new ATOM 145 N SER A 11 8.008 -0.236 8.013 1.00 63.24 N ATOM 146 CA SER A 11 7.906 -1.642 8.387 1.00 42.13 C ATOM 147 C SER A 11 8.334 -2.544 7.233 1.00 52.43 C ATOM 148 O SER A 11 8.414 -2.107 6.084 1.00 71.01 O ATOM 149 CB SER A 11 6.474 -1.977 8.807 1.00 51.10 C ATOM 150 OG SER A 11 6.267 -1.699 10.181 1.00 24.11 O ATOM 0 H SER A 11 7.596 -0.009 7.108 1.00 63.24 H new ATOM 0 HA SER A 11 8.575 -1.818 9.230 1.00 42.13 H new ATOM 0 HB2 SER A 11 5.771 -1.400 8.206 1.00 51.10 H new ATOM 0 HB3 SER A 11 6.271 -3.030 8.611 1.00 51.10 H new ATOM 0 HG SER A 11 5.344 -1.920 10.424 1.00 24.11 H new ATOM 156 N THR A 12 8.608 -3.806 7.547 1.00 70.14 N ATOM 157 CA THR A 12 9.029 -4.770 6.538 1.00 74.40 C ATOM 158 C THR A 12 7.873 -5.141 5.616 1.00 34.31 C ATOM 159 O THR A 12 8.084 -5.573 4.483 1.00 71.21 O ATOM 160 CB THR A 12 9.586 -6.052 7.184 1.00 24.45 C ATOM 161 OG1 THR A 12 8.563 -6.702 7.947 1.00 51.12 O ATOM 162 CG2 THR A 12 10.771 -5.733 8.084 1.00 32.53 C ATOM 0 H THR A 12 8.546 -4.185 8.492 1.00 70.14 H new ATOM 0 HA THR A 12 9.817 -4.293 5.955 1.00 74.40 H new ATOM 0 HB THR A 12 9.922 -6.717 6.388 1.00 24.45 H new ATOM 0 HG1 THR A 12 8.926 -7.517 8.353 1.00 51.12 H new ATOM 0 HG21 THR A 12 11.148 -6.654 8.529 1.00 32.53 H new ATOM 0 HG22 THR A 12 11.560 -5.266 7.495 1.00 32.53 H new ATOM 0 HG23 THR A 12 10.455 -5.051 8.873 1.00 32.53 H new ATOM 170 N SER A 13 6.650 -4.969 6.109 1.00 62.42 N ATOM 171 CA SER A 13 5.460 -5.289 5.329 1.00 31.45 C ATOM 172 C SER A 13 5.435 -4.498 4.025 1.00 4.24 C ATOM 173 O SER A 13 4.793 -4.899 3.055 1.00 62.22 O ATOM 174 CB SER A 13 4.198 -4.994 6.142 1.00 32.22 C ATOM 175 OG SER A 13 3.033 -5.161 5.353 1.00 14.32 O ATOM 0 H SER A 13 6.458 -4.610 7.044 1.00 62.42 H new ATOM 0 HA SER A 13 5.489 -6.352 5.088 1.00 31.45 H new ATOM 0 HB2 SER A 13 4.154 -5.658 7.006 1.00 32.22 H new ATOM 0 HB3 SER A 13 4.238 -3.974 6.525 1.00 32.22 H new ATOM 0 HG SER A 13 2.240 -4.968 5.896 1.00 14.32 H new ATOM 181 N ASP A 14 6.139 -3.371 4.011 1.00 23.34 N ATOM 182 CA ASP A 14 6.200 -2.523 2.827 1.00 3.52 C ATOM 183 C ASP A 14 7.049 -3.170 1.737 1.00 33.33 C ATOM 184 O ASP A 14 6.711 -3.110 0.555 1.00 72.43 O ATOM 185 CB ASP A 14 6.771 -1.150 3.186 1.00 13.44 C ATOM 186 CG ASP A 14 5.744 -0.250 3.846 1.00 75.34 C ATOM 187 OD1 ASP A 14 4.887 0.301 3.123 1.00 24.11 O ATOM 188 OD2 ASP A 14 5.796 -0.097 5.084 1.00 24.01 O ATOM 0 H ASP A 14 6.675 -3.024 4.806 1.00 23.34 H new ATOM 0 HA ASP A 14 5.186 -2.399 2.447 1.00 3.52 H new ATOM 0 HB2 ASP A 14 7.622 -1.277 3.855 1.00 13.44 H new ATOM 0 HB3 ASP A 14 7.145 -0.668 2.283 1.00 13.44 H new ATOM 193 N CYS A 15 8.153 -3.788 2.143 1.00 33.52 N ATOM 194 CA CYS A 15 9.051 -4.446 1.202 1.00 22.43 C ATOM 195 C CYS A 15 8.380 -5.661 0.567 1.00 14.43 C ATOM 196 O CYS A 15 8.033 -6.622 1.254 1.00 63.42 O ATOM 197 CB CYS A 15 10.339 -4.874 1.909 1.00 44.43 C ATOM 198 SG CYS A 15 11.311 -3.489 2.584 1.00 44.32 S ATOM 0 H CYS A 15 8.447 -3.847 3.118 1.00 33.52 H new ATOM 0 HA CYS A 15 9.295 -3.734 0.413 1.00 22.43 H new ATOM 0 HB2 CYS A 15 10.086 -5.556 2.721 1.00 44.43 H new ATOM 0 HB3 CYS A 15 10.959 -5.431 1.206 1.00 44.43 H new ATOM 203 N CYS A 16 8.199 -5.609 -0.748 1.00 71.22 N ATOM 204 CA CYS A 16 7.569 -6.703 -1.477 1.00 62.34 C ATOM 205 C CYS A 16 8.525 -7.287 -2.514 1.00 54.24 C ATOM 206 O CYS A 16 8.262 -8.341 -3.093 1.00 62.42 O ATOM 207 CB CYS A 16 6.290 -6.218 -2.162 1.00 41.13 C ATOM 208 SG CYS A 16 5.063 -5.499 -1.023 1.00 65.33 S ATOM 0 H CYS A 16 8.480 -4.821 -1.331 1.00 71.22 H new ATOM 0 HA CYS A 16 7.315 -7.485 -0.761 1.00 62.34 H new ATOM 0 HB2 CYS A 16 6.553 -5.473 -2.913 1.00 41.13 H new ATOM 0 HB3 CYS A 16 5.833 -7.055 -2.690 1.00 41.13 H new ATOM 213 N LYS A 17 9.635 -6.594 -2.744 1.00 55.53 N ATOM 214 CA LYS A 17 10.631 -7.042 -3.710 1.00 1.34 C ATOM 215 C LYS A 17 11.730 -7.846 -3.023 1.00 45.02 C ATOM 216 O LYS A 17 12.905 -7.737 -3.375 1.00 45.32 O ATOM 217 CB LYS A 17 11.241 -5.842 -4.438 1.00 62.10 C ATOM 218 CG LYS A 17 10.382 -5.321 -5.577 1.00 64.13 C ATOM 219 CD LYS A 17 10.457 -6.230 -6.793 1.00 3.32 C ATOM 220 CE LYS A 17 11.778 -6.067 -7.530 1.00 12.12 C ATOM 221 NZ LYS A 17 11.778 -4.865 -8.409 1.00 11.11 N ATOM 0 H LYS A 17 9.868 -5.719 -2.274 1.00 55.53 H new ATOM 0 HA LYS A 17 10.134 -7.685 -4.436 1.00 1.34 H new ATOM 0 HB2 LYS A 17 11.406 -5.038 -3.721 1.00 62.10 H new ATOM 0 HB3 LYS A 17 12.218 -6.124 -4.830 1.00 62.10 H new ATOM 0 HG2 LYS A 17 9.347 -5.240 -5.246 1.00 64.13 H new ATOM 0 HG3 LYS A 17 10.709 -4.318 -5.851 1.00 64.13 H new ATOM 0 HD2 LYS A 17 10.339 -7.268 -6.481 1.00 3.32 H new ATOM 0 HD3 LYS A 17 9.632 -6.005 -7.469 1.00 3.32 H new ATOM 0 HE2 LYS A 17 12.590 -5.988 -6.807 1.00 12.12 H new ATOM 0 HE3 LYS A 17 11.971 -6.956 -8.130 1.00 12.12 H new ATOM 0 HZ1 LYS A 17 12.695 -4.789 -8.893 1.00 11.11 H new ATOM 0 HZ2 LYS A 17 11.020 -4.951 -9.115 1.00 11.11 H new ATOM 0 HZ3 LYS A 17 11.619 -4.014 -7.833 1.00 11.11 H new ATOM 235 N HIS A 18 11.341 -8.655 -2.043 1.00 4.13 N ATOM 236 CA HIS A 18 12.294 -9.479 -1.308 1.00 64.53 C ATOM 237 C HIS A 18 13.283 -8.611 -0.536 1.00 51.44 C ATOM 238 O HIS A 18 14.428 -9.005 -0.310 1.00 74.24 O ATOM 239 CB HIS A 18 13.048 -10.401 -2.267 1.00 64.32 C ATOM 240 CG HIS A 18 12.989 -11.847 -1.879 1.00 42.33 C ATOM 241 ND1 HIS A 18 12.796 -12.863 -2.791 1.00 24.31 N ATOM 242 CD2 HIS A 18 13.100 -12.444 -0.670 1.00 23.02 C ATOM 243 CE1 HIS A 18 12.790 -14.023 -2.159 1.00 32.24 C ATOM 244 NE2 HIS A 18 12.973 -13.797 -0.870 1.00 52.53 N ATOM 0 H HIS A 18 10.373 -8.758 -1.739 1.00 4.13 H new ATOM 0 HA HIS A 18 11.737 -10.085 -0.594 1.00 64.53 H new ATOM 0 HB2 HIS A 18 12.635 -10.285 -3.269 1.00 64.32 H new ATOM 0 HB3 HIS A 18 14.091 -10.088 -2.314 1.00 64.32 H new ATOM 0 HD2 HIS A 18 13.259 -11.949 0.277 1.00 23.02 H new ATOM 0 HE1 HIS A 18 12.658 -14.992 -2.618 1.00 32.24 H new ATOM 0 HE2 HIS A 18 13.013 -14.511 -0.142 1.00 52.53 H new ATOM 252 N LEU A 19 12.834 -7.426 -0.135 1.00 61.51 N ATOM 253 CA LEU A 19 13.679 -6.501 0.611 1.00 3.22 C ATOM 254 C LEU A 19 13.310 -6.499 2.091 1.00 24.13 C ATOM 255 O LEU A 19 12.243 -6.977 2.476 1.00 64.31 O ATOM 256 CB LEU A 19 13.550 -5.088 0.040 1.00 0.30 C ATOM 257 CG LEU A 19 13.977 -4.911 -1.417 1.00 65.14 C ATOM 258 CD1 LEU A 19 13.074 -3.910 -2.121 1.00 61.42 C ATOM 259 CD2 LEU A 19 15.431 -4.468 -1.497 1.00 21.10 C ATOM 0 H LEU A 19 11.890 -7.084 -0.314 1.00 61.51 H new ATOM 0 HA LEU A 19 14.713 -6.833 0.514 1.00 3.22 H new ATOM 0 HB2 LEU A 19 12.511 -4.773 0.134 1.00 0.30 H new ATOM 0 HB3 LEU A 19 14.144 -4.413 0.656 1.00 0.30 H new ATOM 0 HG LEU A 19 13.882 -5.872 -1.922 1.00 65.14 H new ATOM 0 HD11 LEU A 19 13.394 -3.797 -3.157 1.00 61.42 H new ATOM 0 HD12 LEU A 19 12.045 -4.268 -2.096 1.00 61.42 H new ATOM 0 HD13 LEU A 19 13.135 -2.946 -1.616 1.00 61.42 H new ATOM 0 HD21 LEU A 19 15.718 -4.347 -2.542 1.00 21.10 H new ATOM 0 HD22 LEU A 19 15.551 -3.518 -0.975 1.00 21.10 H new ATOM 0 HD23 LEU A 19 16.067 -5.221 -1.031 1.00 21.10 H new ATOM 271 N SER A 20 14.199 -5.956 2.917 1.00 65.12 N ATOM 272 CA SER A 20 13.968 -5.893 4.355 1.00 23.22 C ATOM 273 C SER A 20 14.003 -4.450 4.848 1.00 11.14 C ATOM 274 O SER A 20 15.025 -3.771 4.747 1.00 23.00 O ATOM 275 CB SER A 20 15.017 -6.723 5.098 1.00 33.34 C ATOM 276 OG SER A 20 14.707 -8.105 5.042 1.00 61.04 O ATOM 0 H SER A 20 15.086 -5.553 2.614 1.00 65.12 H new ATOM 0 HA SER A 20 12.979 -6.304 4.558 1.00 23.22 H new ATOM 0 HB2 SER A 20 16.000 -6.549 4.660 1.00 33.34 H new ATOM 0 HB3 SER A 20 15.070 -6.401 6.138 1.00 33.34 H new ATOM 0 HG SER A 20 15.297 -8.597 5.650 1.00 61.04 H new ATOM 282 N CYS A 21 12.878 -3.987 5.383 1.00 51.21 N ATOM 283 CA CYS A 21 12.777 -2.625 5.892 1.00 13.41 C ATOM 284 C CYS A 21 13.425 -2.509 7.269 1.00 52.12 C ATOM 285 O CYS A 21 12.823 -2.868 8.281 1.00 4.54 O ATOM 286 CB CYS A 21 11.311 -2.194 5.969 1.00 74.03 C ATOM 287 SG CYS A 21 11.046 -0.409 5.720 1.00 52.14 S ATOM 0 H CYS A 21 12.023 -4.536 5.475 1.00 51.21 H new ATOM 0 HA CYS A 21 13.307 -1.967 5.203 1.00 13.41 H new ATOM 0 HB2 CYS A 21 10.742 -2.743 5.218 1.00 74.03 H new ATOM 0 HB3 CYS A 21 10.911 -2.477 6.942 1.00 74.03 H new ATOM 292 N ARG A 22 14.654 -2.006 7.297 1.00 5.33 N ATOM 293 CA ARG A 22 15.385 -1.843 8.549 1.00 72.43 C ATOM 294 C ARG A 22 14.910 -0.602 9.298 1.00 34.34 C ATOM 295 O ARG A 22 14.656 0.440 8.695 1.00 15.23 O ATOM 296 CB ARG A 22 16.887 -1.745 8.278 1.00 42.20 C ATOM 297 CG ARG A 22 17.488 -3.018 7.706 1.00 72.41 C ATOM 298 CD ARG A 22 18.956 -3.157 8.077 1.00 60.52 C ATOM 299 NE ARG A 22 19.134 -3.518 9.481 1.00 40.11 N ATOM 300 CZ ARG A 22 20.319 -3.591 10.076 1.00 2.23 C ATOM 301 NH1 ARG A 22 21.425 -3.329 9.393 1.00 21.14 N ATOM 302 NH2 ARG A 22 20.400 -3.926 11.358 1.00 52.42 N ATOM 0 H ARG A 22 15.165 -1.704 6.468 1.00 5.33 H new ATOM 0 HA ARG A 22 15.191 -2.717 9.170 1.00 72.43 H new ATOM 0 HB2 ARG A 22 17.069 -0.924 7.585 1.00 42.20 H new ATOM 0 HB3 ARG A 22 17.400 -1.497 9.207 1.00 42.20 H new ATOM 0 HG2 ARG A 22 16.935 -3.881 8.076 1.00 72.41 H new ATOM 0 HG3 ARG A 22 17.385 -3.015 6.621 1.00 72.41 H new ATOM 0 HD2 ARG A 22 19.419 -3.916 7.446 1.00 60.52 H new ATOM 0 HD3 ARG A 22 19.471 -2.218 7.876 1.00 60.52 H new ATOM 0 HE ARG A 22 18.303 -3.725 10.035 1.00 40.11 H new ATOM 0 HH11 ARG A 22 21.367 -3.071 8.408 1.00 21.14 H new ATOM 0 HH12 ARG A 22 22.334 -3.386 9.853 1.00 21.14 H new ATOM 0 HH21 ARG A 22 19.552 -4.128 11.887 1.00 52.42 H new ATOM 0 HH22 ARG A 22 21.311 -3.982 11.814 1.00 52.42 H new ATOM 316 N SER A 23 14.791 -0.723 10.617 1.00 45.31 N ATOM 317 CA SER A 23 14.343 0.388 11.449 1.00 73.32 C ATOM 318 C SER A 23 15.458 1.411 11.636 1.00 2.52 C ATOM 319 O SER A 23 15.213 2.544 12.053 1.00 21.54 O ATOM 320 CB SER A 23 13.872 -0.126 12.811 1.00 50.31 C ATOM 321 OG SER A 23 13.186 0.886 13.528 1.00 75.13 O ATOM 0 H SER A 23 14.998 -1.579 11.132 1.00 45.31 H new ATOM 0 HA SER A 23 13.509 0.875 10.944 1.00 73.32 H new ATOM 0 HB2 SER A 23 13.217 -0.986 12.672 1.00 50.31 H new ATOM 0 HB3 SER A 23 14.729 -0.469 13.390 1.00 50.31 H new ATOM 0 HG SER A 23 12.894 0.532 14.394 1.00 75.13 H new ATOM 327 N ASP A 24 16.684 1.005 11.325 1.00 71.02 N ATOM 328 CA ASP A 24 17.838 1.886 11.457 1.00 24.03 C ATOM 329 C ASP A 24 17.714 3.088 10.526 1.00 24.02 C ATOM 330 O ASP A 24 17.714 4.235 10.974 1.00 70.31 O ATOM 331 CB ASP A 24 19.128 1.121 11.154 1.00 12.23 C ATOM 332 CG ASP A 24 20.368 1.898 11.551 1.00 62.35 C ATOM 333 OD1 ASP A 24 20.225 3.049 12.013 1.00 23.04 O ATOM 334 OD2 ASP A 24 21.482 1.354 11.399 1.00 72.24 O ATOM 0 H ASP A 24 16.904 0.071 10.980 1.00 71.02 H new ATOM 0 HA ASP A 24 17.872 2.248 12.485 1.00 24.03 H new ATOM 0 HB2 ASP A 24 19.115 0.168 11.683 1.00 12.23 H new ATOM 0 HB3 ASP A 24 19.171 0.894 10.089 1.00 12.23 H new ATOM 339 N TRP A 25 17.611 2.817 9.230 1.00 13.32 N ATOM 340 CA TRP A 25 17.487 3.877 8.236 1.00 44.23 C ATOM 341 C TRP A 25 16.040 4.031 7.780 1.00 24.25 C ATOM 342 O TRP A 25 15.691 4.999 7.105 1.00 33.01 O ATOM 343 CB TRP A 25 18.385 3.583 7.033 1.00 60.12 C ATOM 344 CG TRP A 25 19.779 4.110 7.189 1.00 43.11 C ATOM 345 CD1 TRP A 25 20.694 3.741 8.134 1.00 51.33 C ATOM 346 CD2 TRP A 25 20.416 5.103 6.377 1.00 30.22 C ATOM 347 NE1 TRP A 25 21.861 4.445 7.958 1.00 10.11 N ATOM 348 CE2 TRP A 25 21.716 5.286 6.887 1.00 44.23 C ATOM 349 CE3 TRP A 25 20.015 5.853 5.269 1.00 41.15 C ATOM 350 CZ2 TRP A 25 22.615 6.189 6.325 1.00 0.32 C ATOM 351 CZ3 TRP A 25 20.908 6.749 4.713 1.00 41.24 C ATOM 352 CH2 TRP A 25 22.196 6.911 5.241 1.00 70.24 C ATOM 0 H TRP A 25 17.611 1.873 8.843 1.00 13.32 H new ATOM 0 HA TRP A 25 17.804 4.812 8.698 1.00 44.23 H new ATOM 0 HB2 TRP A 25 18.427 2.505 6.875 1.00 60.12 H new ATOM 0 HB3 TRP A 25 17.937 4.019 6.140 1.00 60.12 H new ATOM 0 HD1 TRP A 25 20.525 3.005 8.906 1.00 51.33 H new ATOM 0 HE1 TRP A 25 22.699 4.356 8.532 1.00 10.11 H new ATOM 0 HE3 TRP A 25 19.025 5.735 4.854 1.00 41.15 H new ATOM 0 HZ2 TRP A 25 23.608 6.315 6.731 1.00 0.32 H new ATOM 0 HZ3 TRP A 25 20.608 7.335 3.857 1.00 41.24 H new ATOM 0 HH2 TRP A 25 22.871 7.619 4.783 1.00 70.24 H new ATOM 363 N LYS A 26 15.202 3.070 8.154 1.00 11.22 N ATOM 364 CA LYS A 26 13.791 3.099 7.786 1.00 65.03 C ATOM 365 C LYS A 26 13.622 3.001 6.273 1.00 42.30 C ATOM 366 O LYS A 26 12.886 3.782 5.669 1.00 35.24 O ATOM 367 CB LYS A 26 13.135 4.381 8.301 1.00 14.44 C ATOM 368 CG LYS A 26 13.487 4.709 9.742 1.00 65.21 C ATOM 369 CD LYS A 26 12.485 5.671 10.357 1.00 41.13 C ATOM 370 CE LYS A 26 12.591 7.057 9.738 1.00 73.52 C ATOM 371 NZ LYS A 26 11.932 8.092 10.581 1.00 1.30 N ATOM 0 H LYS A 26 15.476 2.261 8.712 1.00 11.22 H new ATOM 0 HA LYS A 26 13.303 2.239 8.245 1.00 65.03 H new ATOM 0 HB2 LYS A 26 13.435 5.213 7.664 1.00 14.44 H new ATOM 0 HB3 LYS A 26 12.053 4.286 8.213 1.00 14.44 H new ATOM 0 HG2 LYS A 26 13.517 3.790 10.328 1.00 65.21 H new ATOM 0 HG3 LYS A 26 14.485 5.146 9.783 1.00 65.21 H new ATOM 0 HD2 LYS A 26 11.475 5.285 10.217 1.00 41.13 H new ATOM 0 HD3 LYS A 26 12.655 5.737 11.432 1.00 41.13 H new ATOM 0 HE2 LYS A 26 13.641 7.314 9.601 1.00 73.52 H new ATOM 0 HE3 LYS A 26 12.134 7.049 8.749 1.00 73.52 H new ATOM 0 HZ1 LYS A 26 12.026 9.022 10.125 1.00 1.30 H new ATOM 0 HZ2 LYS A 26 10.924 7.860 10.691 1.00 1.30 H new ATOM 0 HZ3 LYS A 26 12.385 8.118 11.517 1.00 1.30 H new ATOM 385 N TYR A 27 14.307 2.038 5.667 1.00 41.13 N ATOM 386 CA TYR A 27 14.233 1.839 4.224 1.00 10.41 C ATOM 387 C TYR A 27 14.502 0.382 3.860 1.00 1.44 C ATOM 388 O TYR A 27 15.246 -0.315 4.551 1.00 61.25 O ATOM 389 CB TYR A 27 15.235 2.748 3.511 1.00 44.22 C ATOM 390 CG TYR A 27 16.641 2.192 3.479 1.00 0.11 C ATOM 391 CD1 TYR A 27 17.269 1.772 4.645 1.00 21.31 C ATOM 392 CD2 TYR A 27 17.341 2.088 2.284 1.00 45.02 C ATOM 393 CE1 TYR A 27 18.554 1.264 4.621 1.00 35.53 C ATOM 394 CE2 TYR A 27 18.626 1.580 2.250 1.00 35.23 C ATOM 395 CZ TYR A 27 19.227 1.169 3.422 1.00 43.15 C ATOM 396 OH TYR A 27 20.507 0.664 3.393 1.00 71.35 O ATOM 0 H TYR A 27 14.920 1.383 6.152 1.00 41.13 H new ATOM 0 HA TYR A 27 13.225 2.095 3.899 1.00 10.41 H new ATOM 0 HB2 TYR A 27 14.897 2.916 2.489 1.00 44.22 H new ATOM 0 HB3 TYR A 27 15.248 3.719 4.006 1.00 44.22 H new ATOM 0 HD1 TYR A 27 16.744 1.844 5.586 1.00 21.31 H new ATOM 0 HD2 TYR A 27 16.873 2.410 1.365 1.00 45.02 H new ATOM 0 HE1 TYR A 27 19.028 0.943 5.537 1.00 35.53 H new ATOM 0 HE2 TYR A 27 19.156 1.505 1.312 1.00 35.23 H new ATOM 0 HH TYR A 27 20.838 0.664 2.471 1.00 71.35 H new ATOM 406 N CYS A 28 13.892 -0.071 2.771 1.00 55.13 N ATOM 407 CA CYS A 28 14.063 -1.444 2.313 1.00 65.24 C ATOM 408 C CYS A 28 15.540 -1.767 2.104 1.00 23.33 C ATOM 409 O CYS A 28 16.351 -0.877 1.849 1.00 72.44 O ATOM 410 CB CYS A 28 13.292 -1.670 1.011 1.00 43.04 C ATOM 411 SG CYS A 28 11.532 -2.072 1.250 1.00 55.55 S ATOM 0 H CYS A 28 13.274 0.494 2.188 1.00 55.13 H new ATOM 0 HA CYS A 28 13.668 -2.109 3.081 1.00 65.24 H new ATOM 0 HB2 CYS A 28 13.369 -0.774 0.396 1.00 43.04 H new ATOM 0 HB3 CYS A 28 13.766 -2.479 0.456 1.00 43.04 H new ATOM 416 N ALA A 29 15.882 -3.047 2.216 1.00 53.14 N ATOM 417 CA ALA A 29 17.259 -3.488 2.037 1.00 24.24 C ATOM 418 C ALA A 29 17.321 -4.792 1.249 1.00 53.12 C ATOM 419 O ALA A 29 16.466 -5.664 1.406 1.00 2.11 O ATOM 420 CB ALA A 29 17.939 -3.654 3.388 1.00 5.24 C ATOM 0 H ALA A 29 15.224 -3.796 2.430 1.00 53.14 H new ATOM 0 HA ALA A 29 17.787 -2.724 1.467 1.00 24.24 H new ATOM 0 HB1 ALA A 29 18.967 -3.984 3.240 1.00 5.24 H new ATOM 0 HB2 ALA A 29 17.936 -2.701 3.916 1.00 5.24 H new ATOM 0 HB3 ALA A 29 17.401 -4.397 3.977 1.00 5.24 H new ATOM 426 N TRP A 30 18.335 -4.917 0.401 1.00 71.43 N ATOM 427 CA TRP A 30 18.506 -6.115 -0.413 1.00 64.53 C ATOM 428 C TRP A 30 19.139 -7.240 0.399 1.00 11.23 C ATOM 429 O TRP A 30 19.662 -7.011 1.490 1.00 22.21 O ATOM 430 CB TRP A 30 19.370 -5.806 -1.637 1.00 71.03 C ATOM 431 CG TRP A 30 18.569 -5.505 -2.868 1.00 64.12 C ATOM 432 CD1 TRP A 30 18.721 -4.435 -3.703 1.00 63.34 C ATOM 433 CD2 TRP A 30 17.491 -6.283 -3.401 1.00 5.53 C ATOM 434 NE1 TRP A 30 17.803 -4.501 -4.723 1.00 54.20 N ATOM 435 CE2 TRP A 30 17.037 -5.625 -4.561 1.00 20.04 C ATOM 436 CE3 TRP A 30 16.867 -7.471 -3.012 1.00 4.10 C ATOM 437 CZ2 TRP A 30 15.987 -6.117 -5.332 1.00 25.11 C ATOM 438 CZ3 TRP A 30 15.826 -7.958 -3.778 1.00 53.34 C ATOM 439 CH2 TRP A 30 15.395 -7.282 -4.928 1.00 34.31 C ATOM 0 H TRP A 30 19.051 -4.204 0.259 1.00 71.43 H new ATOM 0 HA TRP A 30 17.520 -6.441 -0.745 1.00 64.53 H new ATOM 0 HB2 TRP A 30 20.013 -4.955 -1.413 1.00 71.03 H new ATOM 0 HB3 TRP A 30 20.023 -6.656 -1.836 1.00 71.03 H new ATOM 0 HD1 TRP A 30 19.455 -3.652 -3.580 1.00 63.34 H new ATOM 0 HE1 TRP A 30 17.707 -3.823 -5.479 1.00 54.20 H new ATOM 0 HE3 TRP A 30 17.193 -7.999 -2.128 1.00 4.10 H new ATOM 0 HZ2 TRP A 30 15.652 -5.597 -6.217 1.00 25.11 H new ATOM 0 HZ3 TRP A 30 15.336 -8.875 -3.486 1.00 53.34 H new ATOM 0 HH2 TRP A 30 14.579 -7.689 -5.507 1.00 34.31 H new ATOM 450 N ASP A 31 19.088 -8.454 -0.138 1.00 53.52 N ATOM 451 CA ASP A 31 19.657 -9.614 0.537 1.00 4.43 C ATOM 452 C ASP A 31 19.044 -9.791 1.923 1.00 72.34 C ATOM 453 O ASP A 31 19.733 -10.149 2.877 1.00 43.51 O ATOM 454 CB ASP A 31 21.176 -9.468 0.653 1.00 34.51 C ATOM 455 CG ASP A 31 21.814 -9.011 -0.644 1.00 0.04 C ATOM 456 OD1 ASP A 31 21.871 -9.819 -1.595 1.00 11.33 O ATOM 457 OD2 ASP A 31 22.256 -7.845 -0.708 1.00 20.02 O ATOM 0 H ASP A 31 18.658 -8.660 -1.040 1.00 53.52 H new ATOM 0 HA ASP A 31 19.428 -10.498 -0.058 1.00 4.43 H new ATOM 0 HB2 ASP A 31 21.410 -8.753 1.442 1.00 34.51 H new ATOM 0 HB3 ASP A 31 21.608 -10.423 0.950 1.00 34.51 H new ATOM 462 N GLY A 32 17.742 -9.538 2.025 1.00 25.20 N ATOM 463 CA GLY A 32 17.058 -9.675 3.298 1.00 42.45 C ATOM 464 C GLY A 32 17.674 -8.813 4.382 1.00 14.20 C ATOM 465 O GLY A 32 18.308 -7.797 4.094 1.00 15.13 O ATOM 0 H GLY A 32 17.150 -9.241 1.250 1.00 25.20 H new ATOM 0 HA2 GLY A 32 16.009 -9.404 3.175 1.00 42.45 H new ATOM 0 HA3 GLY A 32 17.083 -10.719 3.610 1.00 42.45 H new