USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.0997 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.081 0.382 -0.183 1.00 71.34 N HETATM 2 CA PCA A 1 1.092 1.438 -0.105 1.00 12.33 C HETATM 3 CB PCA A 1 0.460 2.602 -0.883 1.00 3.33 C HETATM 4 CG PCA A 1 -1.030 2.321 -0.655 1.00 24.22 C HETATM 5 CD PCA A 1 -1.061 0.794 -0.659 1.00 22.13 C HETATM 6 OE PCA A 1 -2.103 0.177 -0.592 1.00 13.25 O HETATM 7 C PCA A 1 1.259 1.761 1.356 1.00 75.52 C HETATM 8 O PCA A 1 0.407 1.587 2.228 1.00 42.33 O HETATM 0 H2 PCA A 1 -0.072 0.121 -1.178 1.00 71.34 H new HETATM 0 HA PCA A 1 2.073 1.190 -0.511 1.00 12.33 H new HETATM 0 HB2 PCA A 1 0.762 3.573 -0.492 1.00 3.33 H new HETATM 0 HB3 PCA A 1 0.727 2.587 -1.940 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -1.385 2.735 0.289 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -1.652 2.745 -1.443 1.00 24.22 H new ATOM 15 N CYS A 2 2.465 2.255 1.615 1.00 32.41 N ATOM 16 CA CYS A 2 2.867 2.626 2.966 1.00 32.00 C ATOM 17 C CYS A 2 3.281 4.094 3.026 1.00 11.20 C ATOM 18 O CYS A 2 3.700 4.673 2.024 1.00 22.44 O ATOM 19 CB CYS A 2 4.021 1.740 3.440 1.00 34.12 C ATOM 20 SG CYS A 2 3.702 -0.046 3.275 1.00 62.12 S ATOM 0 H CYS A 2 3.182 2.408 0.906 1.00 32.41 H new ATOM 0 HA CYS A 2 2.012 2.480 3.625 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.916 1.993 2.872 1.00 34.12 H new ATOM 0 HB3 CYS A 2 4.233 1.966 4.485 1.00 34.12 H new ATOM 25 N ARG A 3 3.159 4.690 4.207 1.00 21.44 N ATOM 26 CA ARG A 3 3.519 6.089 4.398 1.00 45.14 C ATOM 27 C ARG A 3 4.519 6.243 5.540 1.00 20.23 C ATOM 28 O ARG A 3 4.277 5.784 6.656 1.00 23.22 O ATOM 29 CB ARG A 3 2.270 6.925 4.685 1.00 32.32 C ATOM 30 CG ARG A 3 1.274 6.945 3.536 1.00 11.41 C ATOM 31 CD ARG A 3 1.690 7.931 2.455 1.00 21.52 C ATOM 32 NE ARG A 3 0.555 8.368 1.647 1.00 5.50 N ATOM 33 CZ ARG A 3 -0.059 7.591 0.761 1.00 63.21 C ATOM 34 NH1 ARG A 3 0.350 6.345 0.571 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -1.085 8.061 0.064 1.00 41.23 N ATOM 0 H ARG A 3 2.813 4.225 5.047 1.00 21.44 H new ATOM 0 HA ARG A 3 3.985 6.446 3.479 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.777 6.533 5.575 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.572 7.948 4.911 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.192 5.946 3.107 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.287 7.212 3.913 1.00 11.41 H new ATOM 0 HD2 ARG A 3 2.161 8.798 2.917 1.00 21.52 H new ATOM 0 HD3 ARG A 3 2.437 7.468 1.810 1.00 21.52 H new ATOM 0 HE ARG A 3 0.215 9.322 1.769 1.00 5.50 H new ATOM 0 HH11 ARG A 3 1.138 5.980 1.106 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -0.123 5.751 -0.110 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -1.403 9.019 0.208 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -1.556 7.464 -0.616 1.00 41.23 H new ATOM 49 N ARG A 4 5.642 6.891 5.252 1.00 21.00 N ATOM 50 CA ARG A 4 6.681 7.104 6.255 1.00 71.20 C ATOM 51 C ARG A 4 6.399 8.363 7.069 1.00 23.23 C ATOM 52 O ARG A 4 6.535 9.481 6.571 1.00 12.35 O ATOM 53 CB ARG A 4 8.051 7.212 5.585 1.00 52.12 C ATOM 54 CG ARG A 4 9.175 7.552 6.550 1.00 2.45 C ATOM 55 CD ARG A 4 10.535 7.463 5.875 1.00 74.43 C ATOM 56 NE ARG A 4 11.620 7.337 6.845 1.00 35.11 N ATOM 57 CZ ARG A 4 12.875 7.054 6.512 1.00 65.44 C ATOM 58 NH1 ARG A 4 13.201 6.869 5.239 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.806 6.956 7.451 1.00 3.13 N ATOM 0 H ARG A 4 5.857 7.278 4.333 1.00 21.00 H new ATOM 0 HA ARG A 4 6.682 6.248 6.930 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.280 6.268 5.091 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.007 7.975 4.808 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.027 8.558 6.942 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.144 6.871 7.400 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.550 6.606 5.201 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.696 8.352 5.265 1.00 74.43 H new ATOM 0 HE ARG A 4 11.402 7.474 7.832 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.488 6.944 4.514 1.00 3.00 H new ATOM 0 HH12 ARG A 4 14.165 6.652 4.986 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.559 7.098 8.431 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.769 6.739 7.194 1.00 3.13 H new ATOM 73 N LEU A 5 6.007 8.174 8.324 1.00 74.21 N ATOM 74 CA LEU A 5 5.707 9.294 9.209 1.00 21.02 C ATOM 75 C LEU A 5 6.476 9.174 10.520 1.00 13.34 C ATOM 76 O LEU A 5 6.384 8.163 11.217 1.00 43.32 O ATOM 77 CB LEU A 5 4.204 9.359 9.491 1.00 32.32 C ATOM 78 CG LEU A 5 3.636 10.747 9.788 1.00 24.12 C ATOM 79 CD1 LEU A 5 2.121 10.743 9.654 1.00 52.03 C ATOM 80 CD2 LEU A 5 4.050 11.206 11.178 1.00 23.04 C ATOM 0 H LEU A 5 5.889 7.256 8.752 1.00 74.21 H new ATOM 0 HA LEU A 5 6.017 10.212 8.710 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.675 8.949 8.631 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.985 8.710 10.339 1.00 32.32 H new ATOM 0 HG LEU A 5 4.042 11.449 9.060 1.00 24.12 H new ATOM 0 HD11 LEU A 5 1.734 11.739 9.869 1.00 52.03 H new ATOM 0 HD12 LEU A 5 1.846 10.458 8.638 1.00 52.03 H new ATOM 0 HD13 LEU A 5 1.695 10.029 10.359 1.00 52.03 H new ATOM 0 HD21 LEU A 5 3.637 12.196 11.372 1.00 23.04 H new ATOM 0 HD22 LEU A 5 3.673 10.503 11.921 1.00 23.04 H new ATOM 0 HD23 LEU A 5 5.138 11.249 11.238 1.00 23.04 H new ATOM 92 N CYS A 6 7.234 10.214 10.853 1.00 70.23 N ATOM 93 CA CYS A 6 8.018 10.227 12.082 1.00 11.24 C ATOM 94 C CYS A 6 7.410 11.182 13.105 1.00 71.41 C ATOM 95 O CYS A 6 7.211 12.364 12.825 1.00 1.24 O ATOM 96 CB CYS A 6 9.463 10.633 11.785 1.00 44.43 C ATOM 97 SG CYS A 6 10.274 9.616 10.509 1.00 5.11 S ATOM 0 H CYS A 6 7.322 11.059 10.288 1.00 70.23 H new ATOM 0 HA CYS A 6 8.009 9.221 12.500 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.478 11.676 11.467 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.043 10.572 12.706 1.00 44.43 H new ATOM 102 N TYR A 7 7.117 10.661 14.292 1.00 72.31 N ATOM 103 CA TYR A 7 6.531 11.465 15.356 1.00 41.52 C ATOM 104 C TYR A 7 7.298 11.284 16.663 1.00 24.10 C ATOM 105 O TYR A 7 7.685 10.171 17.021 1.00 1.14 O ATOM 106 CB TYR A 7 5.062 11.088 15.559 1.00 34.42 C ATOM 107 CG TYR A 7 4.190 12.252 15.970 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.161 13.423 15.223 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.393 12.181 17.107 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.366 14.489 15.596 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.594 13.242 17.486 1.00 71.34 C ATOM 112 CZ TYR A 7 2.584 14.394 16.727 1.00 34.11 C ATOM 113 OH TYR A 7 1.790 15.453 17.103 1.00 64.40 O ATOM 0 H TYR A 7 7.276 9.685 14.540 1.00 72.31 H new ATOM 0 HA TYR A 7 6.594 12.512 15.061 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.673 10.663 14.634 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.997 10.310 16.319 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.771 13.501 14.335 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.399 11.281 17.704 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.357 15.393 15.004 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.980 13.170 18.372 1.00 71.34 H new ATOM 0 HH TYR A 7 1.302 15.222 17.921 1.00 64.40 H new ATOM 123 N LYS A 8 7.515 12.386 17.372 1.00 12.34 N ATOM 124 CA LYS A 8 8.234 12.352 18.639 1.00 43.21 C ATOM 125 C LYS A 8 9.570 11.632 18.488 1.00 54.23 C ATOM 126 O LYS A 8 9.961 10.844 19.348 1.00 12.21 O ATOM 127 CB LYS A 8 7.388 11.659 19.710 1.00 55.33 C ATOM 128 CG LYS A 8 6.112 12.407 20.056 1.00 31.14 C ATOM 129 CD LYS A 8 5.579 12.000 21.419 1.00 0.33 C ATOM 130 CE LYS A 8 6.394 12.620 22.545 1.00 62.13 C ATOM 131 NZ LYS A 8 6.013 14.039 22.787 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.203 13.315 17.090 1.00 12.34 H new ATOM 0 HA LYS A 8 8.428 13.380 18.945 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.130 10.658 19.365 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.986 11.541 20.613 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.304 13.480 20.045 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.356 12.210 19.295 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.537 12.308 21.510 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.599 10.914 21.509 1.00 0.33 H new ATOM 0 HE2 LYS A 8 6.249 12.044 23.459 1.00 62.13 H new ATOM 0 HE3 LYS A 8 7.454 12.565 22.299 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.590 14.426 23.561 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 6.175 14.594 21.923 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 5.007 14.089 23.047 1.00 4.24 H new ATOM 145 N GLN A 9 10.266 11.910 17.390 1.00 41.24 N ATOM 146 CA GLN A 9 11.559 11.289 17.128 1.00 21.41 C ATOM 147 C GLN A 9 11.416 9.779 16.972 1.00 23.11 C ATOM 148 O GLN A 9 12.288 9.017 17.388 1.00 75.51 O ATOM 149 CB GLN A 9 12.540 11.607 18.258 1.00 12.21 C ATOM 150 CG GLN A 9 12.535 13.068 18.676 1.00 43.25 C ATOM 151 CD GLN A 9 13.664 13.406 19.629 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.837 13.189 19.323 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.315 13.941 20.793 1.00 52.14 N ATOM 0 H GLN A 9 9.956 12.561 16.668 1.00 41.24 H new ATOM 0 HA GLN A 9 11.947 11.697 16.195 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.297 10.990 19.123 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.546 11.332 17.942 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.613 13.696 17.789 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.582 13.303 19.150 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.331 14.103 21.005 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.031 14.190 21.475 1.00 52.14 H new ATOM 162 N ARG A 10 10.310 9.353 16.369 1.00 40.52 N ATOM 163 CA ARG A 10 10.052 7.935 16.160 1.00 3.44 C ATOM 164 C ARG A 10 9.404 7.694 14.800 1.00 75.40 C ATOM 165 O ARG A 10 8.311 8.191 14.524 1.00 73.13 O ATOM 166 CB ARG A 10 9.151 7.388 17.270 1.00 15.33 C ATOM 167 CG ARG A 10 8.990 5.878 17.235 1.00 74.13 C ATOM 168 CD ARG A 10 8.361 5.355 18.517 1.00 12.41 C ATOM 169 NE ARG A 10 8.571 3.919 18.683 1.00 12.21 N ATOM 170 CZ ARG A 10 9.748 3.377 18.974 1.00 44.43 C ATOM 171 NH1 ARG A 10 10.816 4.147 19.131 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 9.859 2.062 19.111 1.00 23.33 N ATOM 0 H ARG A 10 9.579 9.971 16.017 1.00 40.52 H new ATOM 0 HA ARG A 10 11.008 7.411 16.186 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.563 7.679 18.237 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.168 7.852 17.190 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.371 5.597 16.383 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.964 5.410 17.089 1.00 74.13 H new ATOM 0 HD2 ARG A 10 8.784 5.884 19.371 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.292 5.567 18.509 1.00 12.41 H new ATOM 0 HE ARG A 10 7.770 3.298 18.569 1.00 12.21 H new ATOM 0 HH11 ARG A 10 10.735 5.159 19.028 1.00 55.44 H new ATOM 0 HH12 ARG A 10 11.719 3.728 19.354 1.00 55.44 H new ATOM 0 HH21 ARG A 10 9.040 1.466 18.993 1.00 23.33 H new ATOM 0 HH22 ARG A 10 10.764 1.647 19.334 1.00 23.33 H new ATOM 186 N CYS A 11 10.085 6.931 13.952 1.00 0.22 N ATOM 187 CA CYS A 11 9.577 6.626 12.619 1.00 35.35 C ATOM 188 C CYS A 11 8.988 5.219 12.571 1.00 32.42 C ATOM 189 O CYS A 11 9.581 4.267 13.081 1.00 54.35 O ATOM 190 CB CYS A 11 10.694 6.758 11.582 1.00 14.30 C ATOM 191 SG CYS A 11 11.518 8.383 11.580 1.00 34.14 S ATOM 0 H CYS A 11 10.991 6.512 14.164 1.00 0.22 H new ATOM 0 HA CYS A 11 8.788 7.340 12.386 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.440 5.985 11.766 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.279 6.571 10.591 1.00 14.30 H new ATOM 196 N VAL A 12 7.816 5.094 11.955 1.00 41.23 N ATOM 197 CA VAL A 12 7.147 3.804 11.839 1.00 45.12 C ATOM 198 C VAL A 12 6.450 3.667 10.490 1.00 54.44 C ATOM 199 O VAL A 12 5.852 4.619 9.987 1.00 43.40 O ATOM 200 CB VAL A 12 6.112 3.606 12.962 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.807 3.333 14.287 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.202 4.820 13.068 1.00 34.31 C ATOM 0 H VAL A 12 7.311 5.871 11.529 1.00 41.23 H new ATOM 0 HA VAL A 12 7.917 3.038 11.926 1.00 45.12 H new ATOM 0 HB VAL A 12 5.497 2.740 12.717 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.060 3.196 15.068 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.412 2.431 14.201 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.448 4.177 14.542 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.477 4.663 13.867 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.799 5.704 13.289 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.676 4.964 12.124 1.00 34.31 H new ATOM 212 N THR A 13 6.531 2.475 9.906 1.00 61.42 N ATOM 213 CA THR A 13 5.908 2.212 8.615 1.00 14.20 C ATOM 214 C THR A 13 4.452 1.796 8.782 1.00 44.22 C ATOM 215 O THR A 13 4.155 0.769 9.392 1.00 64.42 O ATOM 216 CB THR A 13 6.660 1.112 7.843 1.00 42.14 C ATOM 217 OG1 THR A 13 8.069 1.230 8.068 1.00 63.43 O ATOM 218 CG2 THR A 13 6.370 1.202 6.353 1.00 14.03 C ATOM 0 H THR A 13 7.022 1.676 10.307 1.00 61.42 H new ATOM 0 HA THR A 13 5.954 3.141 8.046 1.00 14.20 H new ATOM 0 HB THR A 13 6.315 0.144 8.206 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.539 0.526 7.575 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.912 0.415 5.829 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.300 1.081 6.183 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.690 2.174 5.978 1.00 14.03 H new ATOM 226 N TYR A 14 3.545 2.599 8.236 1.00 34.12 N ATOM 227 CA TYR A 14 2.118 2.315 8.326 1.00 51.51 C ATOM 228 C TYR A 14 1.556 1.914 6.965 1.00 50.14 C ATOM 229 O TYR A 14 1.510 2.721 6.036 1.00 10.32 O ATOM 230 CB TYR A 14 1.366 3.535 8.861 1.00 63.22 C ATOM 231 CG TYR A 14 1.561 3.763 10.342 1.00 63.13 C ATOM 232 CD1 TYR A 14 1.970 5.000 10.828 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.333 2.744 11.259 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.150 5.213 12.180 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.510 2.948 12.613 1.00 73.05 C ATOM 236 CZ TYR A 14 1.918 4.185 13.070 1.00 73.35 C ATOM 237 OH TYR A 14 2.095 4.393 14.418 1.00 14.25 O ATOM 0 H TYR A 14 3.773 3.452 7.726 1.00 34.12 H new ATOM 0 HA TYR A 14 1.982 1.482 9.016 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.696 4.421 8.319 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.302 3.414 8.657 1.00 63.22 H new ATOM 0 HD1 TYR A 14 2.150 5.809 10.135 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.012 1.775 10.906 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.471 6.180 12.539 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.330 2.144 13.311 1.00 73.05 H new ATOM 0 HH TYR A 14 1.889 3.569 14.906 1.00 14.25 H new ATOM 247 N CYS A 15 1.128 0.661 6.856 1.00 31.41 N ATOM 248 CA CYS A 15 0.569 0.150 5.610 1.00 13.53 C ATOM 249 C CYS A 15 -0.883 -0.281 5.802 1.00 21.11 C ATOM 250 O CYS A 15 -1.200 -1.036 6.722 1.00 73.25 O ATOM 251 CB CYS A 15 1.398 -1.029 5.099 1.00 32.15 C ATOM 252 SG CYS A 15 3.194 -0.726 5.092 1.00 20.50 S ATOM 0 H CYS A 15 1.158 -0.019 7.615 1.00 31.41 H new ATOM 0 HA CYS A 15 0.598 0.952 4.873 1.00 13.53 H new ATOM 0 HB2 CYS A 15 1.190 -1.901 5.718 1.00 32.15 H new ATOM 0 HB3 CYS A 15 1.077 -1.273 4.086 1.00 32.15 H new ATOM 257 N ARG A 16 -1.759 0.204 4.929 1.00 43.54 N ATOM 258 CA ARG A 16 -3.176 -0.130 5.003 1.00 30.24 C ATOM 259 C ARG A 16 -3.423 -1.559 4.530 1.00 22.21 C ATOM 260 O ARG A 16 -3.049 -1.930 3.418 1.00 42.43 O ATOM 261 CB ARG A 16 -3.997 0.847 4.160 1.00 34.34 C ATOM 262 CG ARG A 16 -3.818 2.301 4.565 1.00 63.10 C ATOM 263 CD ARG A 16 -4.965 3.164 4.064 1.00 42.02 C ATOM 264 NE ARG A 16 -4.809 3.522 2.657 1.00 32.32 N ATOM 265 CZ ARG A 16 -5.674 4.276 1.990 1.00 3.33 C ATOM 266 NH1 ARG A 16 -6.752 4.750 2.598 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -5.463 4.558 0.710 1.00 13.41 N ATOM 0 H ARG A 16 -1.513 0.830 4.162 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.488 -0.051 6.044 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -3.718 0.733 3.113 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -5.052 0.584 4.239 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -3.755 2.372 5.651 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -2.876 2.678 4.166 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.906 2.630 4.200 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -5.024 4.072 4.664 1.00 42.02 H new ATOM 0 HE ARG A 16 -3.990 3.173 2.159 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -6.919 4.536 3.581 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -7.415 5.329 2.083 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -4.635 4.195 0.238 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -6.129 5.138 0.199 1.00 13.41 H new ATOM 281 N GLY A 17 -4.058 -2.359 5.382 1.00 72.52 N ATOM 282 CA GLY A 17 -4.344 -3.738 5.034 1.00 45.01 C ATOM 283 C GLY A 17 -5.420 -4.347 5.909 1.00 40.42 C ATOM 284 O GLY A 17 -5.198 -4.597 7.094 1.00 30.32 O ATOM 0 H GLY A 17 -4.379 -2.076 6.308 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -4.657 -3.789 3.991 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -3.432 -4.328 5.122 1.00 45.01 H new ATOM 288 N ARG A 18 -6.591 -4.582 5.327 1.00 13.42 N ATOM 289 CA ARG A 18 -7.709 -5.162 6.064 1.00 63.30 C ATOM 290 C ARG A 18 -8.023 -4.340 7.309 1.00 71.44 C ATOM 291 O ARG A 18 -8.088 -4.872 8.417 1.00 73.55 O ATOM 292 CB ARG A 18 -7.391 -6.606 6.459 1.00 34.02 C ATOM 293 CG ARG A 18 -7.004 -7.489 5.285 1.00 12.32 C ATOM 294 CD ARG A 18 -7.022 -8.961 5.665 1.00 74.02 C ATOM 295 NE ARG A 18 -5.790 -9.369 6.334 1.00 41.45 N ATOM 296 CZ ARG A 18 -5.519 -10.624 6.675 1.00 5.32 C ATOM 297 NH1 ARG A 18 -6.389 -11.588 6.409 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -4.376 -10.917 7.281 1.00 71.31 N ATOM 0 H ARG A 18 -6.791 -4.380 4.347 1.00 13.42 H new ATOM 0 HA ARG A 18 -8.584 -5.154 5.415 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -6.578 -6.604 7.185 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -8.260 -7.037 6.956 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -7.692 -7.317 4.457 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -6.009 -7.215 4.935 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -7.871 -9.156 6.320 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -7.165 -9.565 4.769 1.00 74.02 H new ATOM 0 HE ARG A 18 -5.099 -8.651 6.552 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -7.268 -11.367 5.942 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -6.179 -12.551 6.672 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -3.703 -10.178 7.486 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -4.170 -11.881 7.542 1.00 71.31 H new HETATM 312 N NH2 A 19 -8.220 -3.039 7.119 1.00 40.41 N TER 315 NH2 A 19