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= -0.0194 X(o=-0.019,f=-0.019) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0181 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 4.168 -1.293 -1.956 1.00 30.33 N ATOM 17 CA CYS A 2 5.507 -1.870 -1.934 1.00 34.31 C ATOM 18 C CYS A 2 6.494 -0.983 -2.687 1.00 73.22 C ATOM 19 O CYS A 2 6.146 -0.366 -3.694 1.00 61.54 O ATOM 20 CB CYS A 2 5.491 -3.271 -2.549 1.00 31.12 C ATOM 21 SG CYS A 2 4.151 -4.339 -1.931 1.00 30.52 S ATOM 0 HA CYS A 2 5.829 -1.940 -0.895 1.00 34.31 H new ATOM 0 HB2 CYS A 2 5.399 -3.180 -3.631 1.00 31.12 H new ATOM 0 HB3 CYS A 2 6.447 -3.754 -2.350 1.00 31.12 H new ATOM 26 N ARG A 3 7.725 -0.925 -2.192 1.00 5.33 N ATOM 27 CA ARG A 3 8.763 -0.113 -2.817 1.00 13.02 C ATOM 28 C ARG A 3 10.084 -0.873 -2.879 1.00 62.22 C ATOM 29 O ARG A 3 10.210 -1.966 -2.326 1.00 42.01 O ATOM 30 CB ARG A 3 8.950 1.195 -2.046 1.00 24.12 C ATOM 31 CG ARG A 3 7.644 1.842 -1.616 1.00 74.51 C ATOM 32 CD ARG A 3 7.685 3.351 -1.792 1.00 1.55 C ATOM 33 NE ARG A 3 6.738 4.031 -0.912 1.00 75.11 N ATOM 34 CZ ARG A 3 6.475 5.331 -0.979 1.00 4.41 C ATOM 35 NH1 ARG A 3 7.086 6.089 -1.880 1.00 22.24 N ATOM 36 NH2 ARG A 3 5.600 5.877 -0.144 1.00 21.21 N ATOM 0 H ARG A 3 8.029 -1.430 -1.360 1.00 5.33 H new ATOM 0 HA ARG A 3 8.447 0.115 -3.835 1.00 13.02 H new ATOM 0 HB2 ARG A 3 9.558 1.002 -1.162 1.00 24.12 H new ATOM 0 HB3 ARG A 3 9.506 1.897 -2.668 1.00 24.12 H new ATOM 0 HG2 ARG A 3 6.822 1.429 -2.201 1.00 74.51 H new ATOM 0 HG3 ARG A 3 7.444 1.602 -0.572 1.00 74.51 H new ATOM 0 HD2 ARG A 3 8.693 3.712 -1.588 1.00 1.55 H new ATOM 0 HD3 ARG A 3 7.460 3.601 -2.829 1.00 1.55 H new ATOM 0 HE ARG A 3 6.252 3.477 -0.207 1.00 75.11 H new ATOM 0 HH11 ARG A 3 7.760 5.674 -2.523 1.00 22.24 H new ATOM 0 HH12 ARG A 3 6.882 7.087 -1.929 1.00 22.24 H new ATOM 0 HH21 ARG A 3 5.128 5.298 0.551 1.00 21.21 H new ATOM 0 HH22 ARG A 3 5.399 6.876 -0.197 1.00 21.21 H new ATOM 50 N TYR A 4 11.066 -0.288 -3.556 1.00 72.03 N ATOM 51 CA TYR A 4 12.377 -0.911 -3.694 1.00 32.22 C ATOM 52 C TYR A 4 13.307 -0.478 -2.565 1.00 30.03 C ATOM 53 O TYR A 4 12.899 0.234 -1.646 1.00 53.24 O ATOM 54 CB TYR A 4 12.996 -0.553 -5.046 1.00 10.53 C ATOM 55 CG TYR A 4 12.645 0.839 -5.522 1.00 71.35 C ATOM 56 CD1 TYR A 4 13.380 1.942 -5.108 1.00 0.54 C ATOM 57 CD2 TYR A 4 11.578 1.050 -6.387 1.00 31.32 C ATOM 58 CE1 TYR A 4 13.063 3.216 -5.540 1.00 33.40 C ATOM 59 CE2 TYR A 4 11.254 2.319 -6.825 1.00 42.05 C ATOM 60 CZ TYR A 4 11.999 3.399 -6.399 1.00 63.42 C ATOM 61 OH TYR A 4 11.679 4.665 -6.833 1.00 22.22 O ATOM 0 H TYR A 4 10.979 0.617 -4.018 1.00 72.03 H new ATOM 0 HA TYR A 4 12.245 -1.992 -3.638 1.00 32.22 H new ATOM 0 HB2 TYR A 4 14.080 -0.641 -4.975 1.00 10.53 H new ATOM 0 HB3 TYR A 4 12.666 -1.277 -5.791 1.00 10.53 H new ATOM 0 HD1 TYR A 4 14.214 1.802 -4.437 1.00 0.54 H new ATOM 0 HD2 TYR A 4 10.992 0.207 -6.722 1.00 31.32 H new ATOM 0 HE1 TYR A 4 13.645 4.063 -5.207 1.00 33.40 H new ATOM 0 HE2 TYR A 4 10.422 2.465 -7.498 1.00 42.05 H new ATOM 0 HH TYR A 4 10.905 4.619 -7.433 1.00 22.22 H new ATOM 71 N LEU A 5 14.560 -0.912 -2.640 1.00 60.51 N ATOM 72 CA LEU A 5 15.551 -0.570 -1.626 1.00 31.14 C ATOM 73 C LEU A 5 15.588 0.936 -1.387 1.00 41.13 C ATOM 74 O LEU A 5 15.549 1.396 -0.246 1.00 23.33 O ATOM 75 CB LEU A 5 16.935 -1.065 -2.049 1.00 30.33 C ATOM 76 CG LEU A 5 17.987 -1.145 -0.942 1.00 13.14 C ATOM 77 CD1 LEU A 5 19.072 -2.146 -1.307 1.00 51.43 C ATOM 78 CD2 LEU A 5 18.590 0.227 -0.680 1.00 2.23 C ATOM 0 H LEU A 5 14.914 -1.502 -3.393 1.00 60.51 H new ATOM 0 HA LEU A 5 15.266 -1.060 -0.695 1.00 31.14 H new ATOM 0 HB2 LEU A 5 16.825 -2.056 -2.490 1.00 30.33 H new ATOM 0 HB3 LEU A 5 17.310 -0.407 -2.832 1.00 30.33 H new ATOM 0 HG LEU A 5 17.500 -1.486 -0.028 1.00 13.14 H new ATOM 0 HD11 LEU A 5 19.811 -2.189 -0.507 1.00 51.43 H new ATOM 0 HD12 LEU A 5 18.627 -3.132 -1.443 1.00 51.43 H new ATOM 0 HD13 LEU A 5 19.557 -1.836 -2.233 1.00 51.43 H new ATOM 0 HD21 LEU A 5 19.337 0.151 0.111 1.00 2.23 H new ATOM 0 HD22 LEU A 5 19.062 0.597 -1.590 1.00 2.23 H new ATOM 0 HD23 LEU A 5 17.804 0.917 -0.372 1.00 2.23 H new ATOM 90 N PHE A 6 15.661 1.700 -2.472 1.00 63.02 N ATOM 91 CA PHE A 6 15.702 3.155 -2.381 1.00 63.25 C ATOM 92 C PHE A 6 14.311 3.723 -2.118 1.00 33.32 C ATOM 93 O PHE A 6 14.156 4.911 -1.841 1.00 15.23 O ATOM 94 CB PHE A 6 16.273 3.751 -3.670 1.00 2.54 C ATOM 95 CG PHE A 6 17.723 3.426 -3.890 1.00 10.23 C ATOM 96 CD1 PHE A 6 18.103 2.183 -4.370 1.00 54.31 C ATOM 97 CD2 PHE A 6 18.706 4.363 -3.616 1.00 2.24 C ATOM 98 CE1 PHE A 6 19.436 1.881 -4.574 1.00 72.22 C ATOM 99 CE2 PHE A 6 20.041 4.067 -3.818 1.00 72.41 C ATOM 100 CZ PHE A 6 20.406 2.824 -4.297 1.00 21.53 C ATOM 0 H PHE A 6 15.693 1.336 -3.424 1.00 63.02 H new ATOM 0 HA PHE A 6 16.349 3.424 -1.546 1.00 63.25 H new ATOM 0 HB2 PHE A 6 15.694 3.385 -4.518 1.00 2.54 H new ATOM 0 HB3 PHE A 6 16.151 4.834 -3.645 1.00 2.54 H new ATOM 0 HD1 PHE A 6 17.349 1.441 -4.587 1.00 54.31 H new ATOM 0 HD2 PHE A 6 18.426 5.336 -3.240 1.00 2.24 H new ATOM 0 HE1 PHE A 6 19.719 0.909 -4.950 1.00 72.22 H new ATOM 0 HE2 PHE A 6 20.798 4.807 -3.602 1.00 72.41 H new ATOM 0 HZ PHE A 6 21.448 2.590 -4.455 1.00 21.53 H new ATOM 110 N GLY A 7 13.300 2.863 -2.207 1.00 63.11 N ATOM 111 CA GLY A 7 11.935 3.296 -1.976 1.00 52.55 C ATOM 112 C GLY A 7 11.767 3.999 -0.644 1.00 51.51 C ATOM 113 O GLY A 7 11.535 5.207 -0.596 1.00 71.31 O ATOM 0 H GLY A 7 13.403 1.874 -2.435 1.00 63.11 H new ATOM 0 HA2 GLY A 7 11.629 3.967 -2.779 1.00 52.55 H new ATOM 0 HA3 GLY A 7 11.272 2.432 -2.013 1.00 52.55 H new ATOM 117 N GLY A 8 11.883 3.241 0.442 1.00 12.42 N ATOM 118 CA GLY A 8 11.737 3.816 1.767 1.00 45.22 C ATOM 119 C GLY A 8 10.446 3.398 2.442 1.00 64.10 C ATOM 120 O GLY A 8 9.370 3.489 1.851 1.00 50.40 O ATOM 0 H GLY A 8 12.075 2.239 0.428 1.00 12.42 H new ATOM 0 HA2 GLY A 8 12.581 3.513 2.386 1.00 45.22 H new ATOM 0 HA3 GLY A 8 11.769 4.903 1.693 1.00 45.22 H new ATOM 124 N CYS A 9 10.552 2.936 3.683 1.00 25.42 N ATOM 125 CA CYS A 9 9.385 2.499 4.440 1.00 41.04 C ATOM 126 C CYS A 9 9.653 2.566 5.940 1.00 0.23 C ATOM 127 O CYS A 9 10.739 2.953 6.371 1.00 44.33 O ATOM 128 CB CYS A 9 8.998 1.073 4.043 1.00 64.12 C ATOM 129 SG CYS A 9 10.407 -0.078 3.941 1.00 74.23 S ATOM 0 H CYS A 9 11.435 2.854 4.187 1.00 25.42 H new ATOM 0 HA CYS A 9 8.559 3.171 4.206 1.00 41.04 H new ATOM 0 HB2 CYS A 9 8.280 0.688 4.767 1.00 64.12 H new ATOM 0 HB3 CYS A 9 8.494 1.100 3.077 1.00 64.12 H new ATOM 134 N SER A 10 8.655 2.186 6.732 1.00 51.44 N ATOM 135 CA SER A 10 8.781 2.207 8.184 1.00 32.42 C ATOM 136 C SER A 10 8.760 0.790 8.751 1.00 2.31 C ATOM 137 O SER A 10 9.279 0.537 9.838 1.00 2.33 O ATOM 138 CB SER A 10 7.652 3.032 8.804 1.00 53.53 C ATOM 139 OG SER A 10 6.387 2.455 8.529 1.00 63.05 O ATOM 0 H SER A 10 7.750 1.860 6.392 1.00 51.44 H new ATOM 0 HA SER A 10 9.737 2.667 8.434 1.00 32.42 H new ATOM 0 HB2 SER A 10 7.797 3.100 9.882 1.00 53.53 H new ATOM 0 HB3 SER A 10 7.684 4.049 8.413 1.00 53.53 H new ATOM 0 HG SER A 10 5.683 3.000 8.938 1.00 63.05 H new ATOM 145 N SER A 11 8.156 -0.130 8.006 1.00 45.12 N ATOM 146 CA SER A 11 8.064 -1.521 8.434 1.00 10.45 C ATOM 147 C SER A 11 8.512 -2.463 7.322 1.00 63.13 C ATOM 148 O SER A 11 8.580 -2.077 6.154 1.00 23.41 O ATOM 149 CB SER A 11 6.631 -1.853 8.853 1.00 35.02 C ATOM 150 OG SER A 11 6.604 -2.934 9.769 1.00 64.32 O ATOM 0 H SER A 11 7.723 0.063 7.103 1.00 45.12 H new ATOM 0 HA SER A 11 8.726 -1.657 9.289 1.00 10.45 H new ATOM 0 HB2 SER A 11 6.169 -0.976 9.307 1.00 35.02 H new ATOM 0 HB3 SER A 11 6.040 -2.104 7.972 1.00 35.02 H new ATOM 0 HG SER A 11 5.677 -3.125 10.022 1.00 64.32 H new ATOM 156 N THR A 12 8.818 -3.703 7.692 1.00 40.10 N ATOM 157 CA THR A 12 9.261 -4.701 6.727 1.00 22.43 C ATOM 158 C THR A 12 8.117 -5.132 5.817 1.00 32.52 C ATOM 159 O THR A 12 8.341 -5.590 4.697 1.00 71.14 O ATOM 160 CB THR A 12 9.839 -5.944 7.430 1.00 31.24 C ATOM 161 OG1 THR A 12 8.916 -6.423 8.415 1.00 23.12 O ATOM 162 CG2 THR A 12 11.171 -5.622 8.090 1.00 22.23 C ATOM 0 H THR A 12 8.767 -4.040 8.653 1.00 40.10 H new ATOM 0 HA THR A 12 10.043 -4.235 6.127 1.00 22.43 H new ATOM 0 HB THR A 12 10.001 -6.717 6.679 1.00 31.24 H new ATOM 0 HG1 THR A 12 9.290 -7.214 8.856 1.00 23.12 H new ATOM 0 HG21 THR A 12 11.560 -6.515 8.580 1.00 22.23 H new ATOM 0 HG22 THR A 12 11.880 -5.285 7.334 1.00 22.23 H new ATOM 0 HG23 THR A 12 11.029 -4.835 8.830 1.00 22.23 H new ATOM 170 N SER A 13 6.890 -4.983 6.306 1.00 53.23 N ATOM 171 CA SER A 13 5.710 -5.360 5.537 1.00 55.13 C ATOM 172 C SER A 13 5.648 -4.587 4.222 1.00 31.55 C ATOM 173 O SER A 13 5.002 -5.018 3.267 1.00 43.35 O ATOM 174 CB SER A 13 4.440 -5.104 6.352 1.00 64.02 C ATOM 175 OG SER A 13 3.283 -5.471 5.622 1.00 73.32 O ATOM 0 H SER A 13 6.687 -4.604 7.231 1.00 53.23 H new ATOM 0 HA SER A 13 5.780 -6.424 5.310 1.00 55.13 H new ATOM 0 HB2 SER A 13 4.481 -5.670 7.283 1.00 64.02 H new ATOM 0 HB3 SER A 13 4.384 -4.050 6.622 1.00 64.02 H new ATOM 0 HG SER A 13 2.485 -5.299 6.165 1.00 73.32 H new ATOM 181 N ASP A 14 6.324 -3.445 4.183 1.00 10.32 N ATOM 182 CA ASP A 14 6.348 -2.611 2.987 1.00 70.23 C ATOM 183 C ASP A 14 7.195 -3.255 1.893 1.00 15.10 C ATOM 184 O ASP A 14 6.838 -3.219 0.715 1.00 73.20 O ATOM 185 CB ASP A 14 6.892 -1.221 3.319 1.00 44.04 C ATOM 186 CG ASP A 14 5.806 -0.267 3.774 1.00 74.20 C ATOM 187 OD1 ASP A 14 4.707 -0.744 4.128 1.00 72.42 O ATOM 188 OD2 ASP A 14 6.054 0.956 3.777 1.00 11.55 O ATOM 0 H ASP A 14 6.863 -3.075 4.966 1.00 10.32 H new ATOM 0 HA ASP A 14 5.326 -2.514 2.621 1.00 70.23 H new ATOM 0 HB2 ASP A 14 7.647 -1.307 4.101 1.00 44.04 H new ATOM 0 HB3 ASP A 14 7.388 -0.809 2.440 1.00 44.04 H new ATOM 193 N CYS A 15 8.318 -3.842 2.290 1.00 24.13 N ATOM 194 CA CYS A 15 9.217 -4.493 1.345 1.00 45.41 C ATOM 195 C CYS A 15 8.574 -5.745 0.756 1.00 2.11 C ATOM 196 O CYS A 15 8.352 -6.731 1.459 1.00 65.52 O ATOM 197 CB CYS A 15 10.536 -4.857 2.031 1.00 75.33 C ATOM 198 SG CYS A 15 11.456 -3.426 2.682 1.00 72.32 S ATOM 0 H CYS A 15 8.628 -3.880 3.261 1.00 24.13 H new ATOM 0 HA CYS A 15 9.419 -3.794 0.533 1.00 45.41 H new ATOM 0 HB2 CYS A 15 10.329 -5.545 2.850 1.00 75.33 H new ATOM 0 HB3 CYS A 15 11.168 -5.389 1.320 1.00 75.33 H new ATOM 203 N CYS A 16 8.277 -5.698 -0.538 1.00 41.12 N ATOM 204 CA CYS A 16 7.659 -6.827 -1.223 1.00 45.11 C ATOM 205 C CYS A 16 8.566 -7.352 -2.332 1.00 61.45 C ATOM 206 O CYS A 16 8.308 -8.407 -2.914 1.00 2.35 O ATOM 207 CB CYS A 16 6.306 -6.418 -1.807 1.00 14.23 C ATOM 208 SG CYS A 16 5.201 -5.594 -0.615 1.00 51.24 S ATOM 0 H CYS A 16 8.454 -4.889 -1.134 1.00 41.12 H new ATOM 0 HA CYS A 16 7.507 -7.623 -0.494 1.00 45.11 H new ATOM 0 HB2 CYS A 16 6.474 -5.751 -2.652 1.00 14.23 H new ATOM 0 HB3 CYS A 16 5.807 -7.305 -2.196 1.00 14.23 H new ATOM 213 N LYS A 17 9.629 -6.610 -2.621 1.00 44.22 N ATOM 214 CA LYS A 17 10.576 -7.000 -3.659 1.00 44.41 C ATOM 215 C LYS A 17 11.748 -7.773 -3.064 1.00 23.44 C ATOM 216 O LYS A 17 12.892 -7.613 -3.490 1.00 43.51 O ATOM 217 CB LYS A 17 11.091 -5.763 -4.399 1.00 43.00 C ATOM 218 CG LYS A 17 10.130 -5.241 -5.453 1.00 3.31 C ATOM 219 CD LYS A 17 10.149 -6.106 -6.702 1.00 52.41 C ATOM 220 CE LYS A 17 11.362 -5.807 -7.569 1.00 4.11 C ATOM 221 NZ LYS A 17 11.421 -6.692 -8.765 1.00 53.44 N ATOM 0 H LYS A 17 9.857 -5.734 -2.151 1.00 44.22 H new ATOM 0 HA LYS A 17 10.056 -7.648 -4.364 1.00 44.41 H new ATOM 0 HB2 LYS A 17 11.287 -4.972 -3.675 1.00 43.00 H new ATOM 0 HB3 LYS A 17 12.042 -6.004 -4.874 1.00 43.00 H new ATOM 0 HG2 LYS A 17 9.120 -5.213 -5.044 1.00 3.31 H new ATOM 0 HG3 LYS A 17 10.396 -4.217 -5.714 1.00 3.31 H new ATOM 0 HD2 LYS A 17 10.155 -7.158 -6.417 1.00 52.41 H new ATOM 0 HD3 LYS A 17 9.239 -5.936 -7.277 1.00 52.41 H new ATOM 0 HE2 LYS A 17 11.332 -4.766 -7.889 1.00 4.11 H new ATOM 0 HE3 LYS A 17 12.270 -5.933 -6.979 1.00 4.11 H new ATOM 0 HZ1 LYS A 17 12.262 -6.457 -9.330 1.00 53.44 H new ATOM 0 HZ2 LYS A 17 11.476 -7.685 -8.460 1.00 53.44 H new ATOM 0 HZ3 LYS A 17 10.567 -6.554 -9.342 1.00 53.44 H new ATOM 235 N HIS A 18 11.456 -8.615 -2.077 1.00 11.53 N ATOM 236 CA HIS A 18 12.486 -9.415 -1.424 1.00 71.22 C ATOM 237 C HIS A 18 13.497 -8.523 -0.711 1.00 42.31 C ATOM 238 O HIS A 18 14.706 -8.745 -0.796 1.00 33.55 O ATOM 239 CB HIS A 18 13.200 -10.298 -2.448 1.00 21.21 C ATOM 240 CG HIS A 18 12.266 -11.055 -3.341 1.00 61.02 C ATOM 241 ND1 HIS A 18 12.330 -10.999 -4.718 1.00 1.15 N ATOM 242 CD2 HIS A 18 11.242 -11.891 -3.047 1.00 45.55 C ATOM 243 CE1 HIS A 18 11.385 -11.766 -5.232 1.00 2.33 C ATOM 244 NE2 HIS A 18 10.711 -12.319 -4.239 1.00 44.43 N ATOM 0 H HIS A 18 10.515 -8.761 -1.712 1.00 11.53 H new ATOM 0 HA HIS A 18 12.002 -10.050 -0.682 1.00 71.22 H new ATOM 0 HB2 HIS A 18 13.851 -9.675 -3.061 1.00 21.21 H new ATOM 0 HB3 HIS A 18 13.840 -11.006 -1.921 1.00 21.21 H new ATOM 0 HD2 HIS A 18 10.906 -12.169 -2.059 1.00 45.55 H new ATOM 0 HE1 HIS A 18 11.196 -11.916 -6.285 1.00 2.33 H new ATOM 0 HE2 HIS A 18 9.924 -12.960 -4.341 1.00 44.43 H new ATOM 252 N LEU A 19 12.996 -7.512 -0.010 1.00 12.02 N ATOM 253 CA LEU A 19 13.856 -6.585 0.718 1.00 55.22 C ATOM 254 C LEU A 19 13.470 -6.528 2.193 1.00 50.15 C ATOM 255 O LEU A 19 12.404 -7.003 2.585 1.00 41.35 O ATOM 256 CB LEU A 19 13.768 -5.187 0.102 1.00 65.31 C ATOM 257 CG LEU A 19 14.106 -5.087 -1.386 1.00 63.41 C ATOM 258 CD1 LEU A 19 13.145 -4.142 -2.089 1.00 71.14 C ATOM 259 CD2 LEU A 19 15.544 -4.628 -1.577 1.00 4.33 C ATOM 0 H LEU A 19 11.999 -7.313 0.070 1.00 12.02 H new ATOM 0 HA LEU A 19 14.882 -6.945 0.644 1.00 55.22 H new ATOM 0 HB2 LEU A 19 12.756 -4.809 0.251 1.00 65.31 H new ATOM 0 HB3 LEU A 19 14.439 -4.527 0.652 1.00 65.31 H new ATOM 0 HG LEU A 19 14.000 -6.077 -1.830 1.00 63.41 H new ATOM 0 HD11 LEU A 19 13.401 -4.083 -3.147 1.00 71.14 H new ATOM 0 HD12 LEU A 19 12.126 -4.514 -1.982 1.00 71.14 H new ATOM 0 HD13 LEU A 19 13.218 -3.150 -1.643 1.00 71.14 H new ATOM 0 HD21 LEU A 19 15.767 -4.563 -2.642 1.00 4.33 H new ATOM 0 HD22 LEU A 19 15.677 -3.649 -1.118 1.00 4.33 H new ATOM 0 HD23 LEU A 19 16.220 -5.344 -1.108 1.00 4.33 H new ATOM 271 N SER A 20 14.344 -5.942 3.005 1.00 15.11 N ATOM 272 CA SER A 20 14.095 -5.824 4.437 1.00 4.02 C ATOM 273 C SER A 20 14.132 -4.363 4.876 1.00 21.44 C ATOM 274 O SER A 20 15.128 -3.668 4.677 1.00 4.31 O ATOM 275 CB SER A 20 15.130 -6.631 5.224 1.00 61.03 C ATOM 276 OG SER A 20 15.836 -5.806 6.134 1.00 13.23 O ATOM 0 H SER A 20 15.230 -5.542 2.696 1.00 15.11 H new ATOM 0 HA SER A 20 13.101 -6.222 4.642 1.00 4.02 H new ATOM 0 HB2 SER A 20 14.633 -7.434 5.767 1.00 61.03 H new ATOM 0 HB3 SER A 20 15.831 -7.100 4.534 1.00 61.03 H new ATOM 0 HG SER A 20 16.490 -6.346 6.625 1.00 13.23 H new ATOM 282 N CYS A 21 13.038 -3.905 5.476 1.00 44.34 N ATOM 283 CA CYS A 21 12.943 -2.527 5.944 1.00 73.34 C ATOM 284 C CYS A 21 13.618 -2.366 7.302 1.00 23.34 C ATOM 285 O CYS A 21 13.225 -3.001 8.282 1.00 41.54 O ATOM 286 CB CYS A 21 11.477 -2.099 6.037 1.00 50.25 C ATOM 287 SG CYS A 21 11.200 -0.324 5.731 1.00 23.32 S ATOM 0 H CYS A 21 12.205 -4.468 5.650 1.00 44.34 H new ATOM 0 HA CYS A 21 13.457 -1.889 5.225 1.00 73.34 H new ATOM 0 HB2 CYS A 21 10.895 -2.676 5.318 1.00 50.25 H new ATOM 0 HB3 CYS A 21 11.099 -2.349 7.028 1.00 50.25 H new ATOM 292 N ARG A 22 14.636 -1.514 7.354 1.00 44.35 N ATOM 293 CA ARG A 22 15.367 -1.270 8.591 1.00 3.22 C ATOM 294 C ARG A 22 14.730 -0.133 9.384 1.00 15.31 C ATOM 295 O ARG A 22 14.387 0.910 8.827 1.00 5.31 O ATOM 296 CB ARG A 22 16.829 -0.937 8.288 1.00 43.11 C ATOM 297 CG ARG A 22 17.540 -2.004 7.472 1.00 24.11 C ATOM 298 CD ARG A 22 18.238 -3.017 8.367 1.00 41.42 C ATOM 299 NE ARG A 22 19.615 -2.629 8.662 1.00 71.21 N ATOM 300 CZ ARG A 22 20.465 -3.395 9.337 1.00 41.31 C ATOM 301 NH1 ARG A 22 20.082 -4.583 9.784 1.00 54.50 N ATOM 302 NH2 ARG A 22 21.702 -2.972 9.566 1.00 61.54 N ATOM 0 H ARG A 22 14.974 -0.981 6.553 1.00 44.35 H new ATOM 0 HA ARG A 22 15.325 -2.178 9.193 1.00 3.22 H new ATOM 0 HB2 ARG A 22 16.873 0.010 7.750 1.00 43.11 H new ATOM 0 HB3 ARG A 22 17.363 -0.794 9.228 1.00 43.11 H new ATOM 0 HG2 ARG A 22 16.820 -2.516 6.834 1.00 24.11 H new ATOM 0 HG3 ARG A 22 18.271 -1.534 6.814 1.00 24.11 H new ATOM 0 HD2 ARG A 22 17.683 -3.120 9.299 1.00 41.42 H new ATOM 0 HD3 ARG A 22 18.232 -3.993 7.883 1.00 41.42 H new ATOM 0 HE ARG A 22 19.942 -1.721 8.332 1.00 71.21 H new ATOM 0 HH11 ARG A 22 19.132 -4.911 9.610 1.00 54.50 H new ATOM 0 HH12 ARG A 22 20.737 -5.169 10.302 1.00 54.50 H new ATOM 0 HH21 ARG A 22 22.000 -2.059 9.224 1.00 61.54 H new ATOM 0 HH22 ARG A 22 22.354 -3.560 10.084 1.00 61.54 H new ATOM 316 N SER A 23 14.572 -0.342 10.687 1.00 23.42 N ATOM 317 CA SER A 23 13.972 0.663 11.556 1.00 33.22 C ATOM 318 C SER A 23 14.964 1.782 11.859 1.00 74.13 C ATOM 319 O SER A 23 14.620 2.774 12.502 1.00 30.31 O ATOM 320 CB SER A 23 13.496 0.021 12.861 1.00 0.00 C ATOM 321 OG SER A 23 14.465 0.169 13.885 1.00 73.32 O ATOM 0 H SER A 23 14.851 -1.199 11.164 1.00 23.42 H new ATOM 0 HA SER A 23 13.115 1.092 11.036 1.00 33.22 H new ATOM 0 HB2 SER A 23 12.558 0.479 13.175 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.294 -1.038 12.697 1.00 0.00 H new ATOM 0 HG SER A 23 14.137 -0.248 14.709 1.00 73.32 H new ATOM 327 N ASP A 24 16.195 1.615 11.390 1.00 22.31 N ATOM 328 CA ASP A 24 17.238 2.610 11.609 1.00 42.33 C ATOM 329 C ASP A 24 17.166 3.713 10.557 1.00 63.55 C ATOM 330 O ASP A 24 16.998 4.887 10.885 1.00 60.04 O ATOM 331 CB ASP A 24 18.617 1.950 11.580 1.00 64.20 C ATOM 332 CG ASP A 24 18.941 1.228 12.873 1.00 11.25 C ATOM 333 OD1 ASP A 24 18.372 1.603 13.920 1.00 30.25 O ATOM 334 OD2 ASP A 24 19.762 0.288 12.839 1.00 41.43 O ATOM 0 H ASP A 24 16.495 0.800 10.856 1.00 22.31 H new ATOM 0 HA ASP A 24 17.079 3.057 12.590 1.00 42.33 H new ATOM 0 HB2 ASP A 24 18.661 1.243 10.752 1.00 64.20 H new ATOM 0 HB3 ASP A 24 19.376 2.709 11.391 1.00 64.20 H new ATOM 339 N TRP A 25 17.296 3.326 9.293 1.00 60.13 N ATOM 340 CA TRP A 25 17.247 4.282 8.192 1.00 11.03 C ATOM 341 C TRP A 25 15.834 4.392 7.630 1.00 41.43 C ATOM 342 O TRP A 25 15.526 5.314 6.873 1.00 22.25 O ATOM 343 CB TRP A 25 18.219 3.868 7.086 1.00 12.01 C ATOM 344 CG TRP A 25 19.615 4.369 7.304 1.00 74.42 C ATOM 345 CD1 TRP A 25 20.445 4.055 8.341 1.00 25.42 C ATOM 346 CD2 TRP A 25 20.341 5.273 6.465 1.00 0.51 C ATOM 347 NE1 TRP A 25 21.645 4.710 8.198 1.00 73.21 N ATOM 348 CE2 TRP A 25 21.606 5.463 7.055 1.00 43.25 C ATOM 349 CE3 TRP A 25 20.047 5.940 5.273 1.00 52.23 C ATOM 350 CZ2 TRP A 25 22.573 6.292 6.491 1.00 13.44 C ATOM 351 CZ3 TRP A 25 21.007 6.763 4.715 1.00 31.03 C ATOM 352 CH2 TRP A 25 22.258 6.933 5.324 1.00 74.21 C ATOM 0 H TRP A 25 17.436 2.358 9.005 1.00 60.13 H new ATOM 0 HA TRP A 25 17.542 5.258 8.577 1.00 11.03 H new ATOM 0 HB2 TRP A 25 18.238 2.780 7.017 1.00 12.01 H new ATOM 0 HB3 TRP A 25 17.851 4.242 6.130 1.00 12.01 H new ATOM 0 HD1 TRP A 25 20.196 3.390 9.154 1.00 25.42 H new ATOM 0 HE1 TRP A 25 22.436 4.646 8.839 1.00 73.21 H new ATOM 0 HE3 TRP A 25 19.086 5.815 4.796 1.00 52.23 H new ATOM 0 HZ2 TRP A 25 23.538 6.424 6.959 1.00 13.44 H new ATOM 0 HZ3 TRP A 25 20.790 7.284 3.794 1.00 31.03 H new ATOM 0 HH2 TRP A 25 22.987 7.583 4.863 1.00 74.21 H new ATOM 363 N LYS A 26 14.978 3.448 8.003 1.00 33.32 N ATOM 364 CA LYS A 26 13.596 3.439 7.537 1.00 1.13 C ATOM 365 C LYS A 26 13.533 3.244 6.026 1.00 52.22 C ATOM 366 O LYS A 26 12.864 4.000 5.320 1.00 22.12 O ATOM 367 CB LYS A 26 12.898 4.745 7.923 1.00 10.15 C ATOM 368 CG LYS A 26 13.136 5.159 9.366 1.00 74.54 C ATOM 369 CD LYS A 26 12.147 6.224 9.810 1.00 23.54 C ATOM 370 CE LYS A 26 10.832 5.609 10.265 1.00 25.31 C ATOM 371 NZ LYS A 26 10.044 6.548 11.110 1.00 20.32 N ATOM 0 H LYS A 26 15.217 2.678 8.628 1.00 33.32 H new ATOM 0 HA LYS A 26 13.083 2.605 8.015 1.00 1.13 H new ATOM 0 HB2 LYS A 26 13.244 5.541 7.264 1.00 10.15 H new ATOM 0 HB3 LYS A 26 11.826 4.637 7.757 1.00 10.15 H new ATOM 0 HG2 LYS A 26 13.049 4.287 10.015 1.00 74.54 H new ATOM 0 HG3 LYS A 26 14.153 5.537 9.474 1.00 74.54 H new ATOM 0 HD2 LYS A 26 12.579 6.806 10.624 1.00 23.54 H new ATOM 0 HD3 LYS A 26 11.961 6.915 8.988 1.00 23.54 H new ATOM 0 HE2 LYS A 26 10.243 5.324 9.393 1.00 25.31 H new ATOM 0 HE3 LYS A 26 11.033 4.696 10.826 1.00 25.31 H new ATOM 0 HZ1 LYS A 26 9.155 6.092 11.400 1.00 20.32 H new ATOM 0 HZ2 LYS A 26 10.595 6.801 11.955 1.00 20.32 H new ATOM 0 HZ3 LYS A 26 9.830 7.408 10.566 1.00 20.32 H new ATOM 385 N TYR A 27 14.231 2.226 5.536 1.00 41.14 N ATOM 386 CA TYR A 27 14.255 1.933 4.108 1.00 74.34 C ATOM 387 C TYR A 27 14.508 0.449 3.860 1.00 21.34 C ATOM 388 O TYR A 27 15.091 -0.242 4.697 1.00 15.12 O ATOM 389 CB TYR A 27 15.331 2.768 3.412 1.00 54.03 C ATOM 390 CG TYR A 27 16.722 2.189 3.536 1.00 33.13 C ATOM 391 CD1 TYR A 27 17.254 1.871 4.780 1.00 71.31 C ATOM 392 CD2 TYR A 27 17.504 1.961 2.411 1.00 22.22 C ATOM 393 CE1 TYR A 27 18.525 1.342 4.899 1.00 53.01 C ATOM 394 CE2 TYR A 27 18.775 1.431 2.521 1.00 43.14 C ATOM 395 CZ TYR A 27 19.281 1.124 3.766 1.00 22.44 C ATOM 396 OH TYR A 27 20.548 0.597 3.880 1.00 55.23 O ATOM 0 H TYR A 27 14.788 1.590 6.107 1.00 41.14 H new ATOM 0 HA TYR A 27 13.280 2.191 3.694 1.00 74.34 H new ATOM 0 HB2 TYR A 27 15.079 2.862 2.356 1.00 54.03 H new ATOM 0 HB3 TYR A 27 15.327 3.774 3.832 1.00 54.03 H new ATOM 0 HD1 TYR A 27 16.664 2.040 5.669 1.00 71.31 H new ATOM 0 HD2 TYR A 27 17.112 2.202 1.434 1.00 22.22 H new ATOM 0 HE1 TYR A 27 18.924 1.101 5.873 1.00 53.01 H new ATOM 0 HE2 TYR A 27 19.369 1.258 1.636 1.00 43.14 H new ATOM 0 HH TYR A 27 20.945 0.505 2.989 1.00 55.23 H new ATOM 406 N CYS A 28 14.067 -0.036 2.704 1.00 14.44 N ATOM 407 CA CYS A 28 14.244 -1.437 2.344 1.00 23.01 C ATOM 408 C CYS A 28 15.724 -1.775 2.189 1.00 62.33 C ATOM 409 O CYS A 28 16.569 -0.885 2.101 1.00 41.14 O ATOM 410 CB CYS A 28 13.499 -1.750 1.045 1.00 43.31 C ATOM 411 SG CYS A 28 11.723 -2.086 1.269 1.00 60.21 S ATOM 0 H CYS A 28 13.584 0.522 2.000 1.00 14.44 H new ATOM 0 HA CYS A 28 13.832 -2.048 3.147 1.00 23.01 H new ATOM 0 HB2 CYS A 28 13.615 -0.910 0.360 1.00 43.31 H new ATOM 0 HB3 CYS A 28 13.964 -2.614 0.571 1.00 43.31 H new ATOM 416 N ALA A 29 16.030 -3.068 2.156 1.00 74.32 N ATOM 417 CA ALA A 29 17.406 -3.525 2.009 1.00 42.43 C ATOM 418 C ALA A 29 17.468 -4.849 1.255 1.00 40.32 C ATOM 419 O ALA A 29 16.636 -5.731 1.463 1.00 72.50 O ATOM 420 CB ALA A 29 18.066 -3.661 3.373 1.00 13.41 C ATOM 0 H ALA A 29 15.342 -3.818 2.229 1.00 74.32 H new ATOM 0 HA ALA A 29 17.949 -2.780 1.427 1.00 42.43 H new ATOM 0 HB1 ALA A 29 19.093 -4.003 3.248 1.00 13.41 H new ATOM 0 HB2 ALA A 29 18.064 -2.694 3.876 1.00 13.41 H new ATOM 0 HB3 ALA A 29 17.514 -4.383 3.974 1.00 13.41 H new ATOM 426 N TRP A 30 18.458 -4.979 0.379 1.00 33.40 N ATOM 427 CA TRP A 30 18.627 -6.197 -0.407 1.00 10.44 C ATOM 428 C TRP A 30 19.149 -7.336 0.461 1.00 31.41 C ATOM 429 O TRP A 30 19.608 -7.115 1.582 1.00 70.51 O ATOM 430 CB TRP A 30 19.585 -5.947 -1.572 1.00 42.54 C ATOM 431 CG TRP A 30 18.885 -5.622 -2.857 1.00 43.13 C ATOM 432 CD1 TRP A 30 19.145 -4.570 -3.689 1.00 31.11 C ATOM 433 CD2 TRP A 30 17.810 -6.353 -3.456 1.00 34.03 C ATOM 434 NE1 TRP A 30 18.295 -4.603 -4.768 1.00 62.43 N ATOM 435 CE2 TRP A 30 17.467 -5.688 -4.649 1.00 51.12 C ATOM 436 CE3 TRP A 30 17.104 -7.506 -3.101 1.00 11.32 C ATOM 437 CZ2 TRP A 30 16.449 -6.138 -5.486 1.00 64.12 C ATOM 438 CZ3 TRP A 30 16.094 -7.951 -3.932 1.00 61.13 C ATOM 439 CH2 TRP A 30 15.775 -7.269 -5.114 1.00 70.11 C ATOM 0 H TRP A 30 19.155 -4.257 0.195 1.00 33.40 H new ATOM 0 HA TRP A 30 17.652 -6.483 -0.802 1.00 10.44 H new ATOM 0 HB2 TRP A 30 20.254 -5.126 -1.313 1.00 42.54 H new ATOM 0 HB3 TRP A 30 20.206 -6.831 -1.718 1.00 42.54 H new ATOM 0 HD1 TRP A 30 19.907 -3.822 -3.523 1.00 31.11 H new ATOM 0 HE1 TRP A 30 18.282 -3.929 -5.533 1.00 62.43 H new ATOM 0 HE3 TRP A 30 17.344 -8.040 -2.193 1.00 11.32 H new ATOM 0 HZ2 TRP A 30 16.200 -5.613 -6.396 1.00 64.12 H new ATOM 0 HZ3 TRP A 30 15.541 -8.840 -3.666 1.00 61.13 H new ATOM 0 HH2 TRP A 30 14.982 -7.644 -5.744 1.00 70.11 H new ATOM 450 N ASP A 31 19.076 -8.555 -0.063 1.00 50.35 N ATOM 451 CA ASP A 31 19.543 -9.729 0.664 1.00 72.44 C ATOM 452 C ASP A 31 18.888 -9.813 2.039 1.00 5.41 C ATOM 453 O ASP A 31 19.481 -10.322 2.990 1.00 74.04 O ATOM 454 CB ASP A 31 21.065 -9.693 0.810 1.00 32.25 C ATOM 455 CG ASP A 31 21.764 -9.358 -0.492 1.00 63.42 C ATOM 456 OD1 ASP A 31 21.951 -10.276 -1.318 1.00 74.20 O ATOM 457 OD2 ASP A 31 22.126 -8.179 -0.686 1.00 3.34 O ATOM 0 H ASP A 31 18.698 -8.755 -0.989 1.00 50.35 H new ATOM 0 HA ASP A 31 19.262 -10.615 0.094 1.00 72.44 H new ATOM 0 HB2 ASP A 31 21.337 -8.956 1.565 1.00 32.25 H new ATOM 0 HB3 ASP A 31 21.416 -10.661 1.169 1.00 32.25 H new ATOM 462 N GLY A 32 17.663 -9.307 2.138 1.00 74.15 N ATOM 463 CA GLY A 32 16.949 -9.333 3.401 1.00 74.03 C ATOM 464 C GLY A 32 17.738 -8.695 4.526 1.00 25.13 C ATOM 465 O GLY A 32 18.594 -7.841 4.289 1.00 33.24 O ATOM 0 H GLY A 32 17.152 -8.879 1.366 1.00 74.15 H new ATOM 0 HA2 GLY A 32 15.998 -8.813 3.288 1.00 74.03 H new ATOM 0 HA3 GLY A 32 16.718 -10.366 3.663 1.00 74.03 H new