USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ 165:sc= -0.0114 (180deg=-0.149) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.227 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.427 0.450 0.066 1.00 71.34 N HETATM 2 CA PCA A 1 0.769 1.294 0.074 1.00 12.33 C HETATM 3 CB PCA A 1 0.333 2.543 -0.708 1.00 3.33 C HETATM 4 CG PCA A 1 -1.171 2.556 -0.412 1.00 24.22 C HETATM 5 CD PCA A 1 -1.491 1.063 -0.374 1.00 22.13 C HETATM 6 OE PCA A 1 -2.627 0.656 -0.247 1.00 13.25 O HETATM 7 C PCA A 1 1.059 1.608 1.518 1.00 75.52 C HETATM 8 O PCA A 1 0.277 1.445 2.455 1.00 42.33 O HETATM 0 H2 PCA A 1 -0.671 0.203 -0.914 1.00 71.34 H new HETATM 0 HA PCA A 1 1.665 0.855 -0.365 1.00 12.33 H new HETATM 0 HB2 PCA A 1 0.831 3.446 -0.356 1.00 3.33 H new HETATM 0 HB3 PCA A 1 0.544 2.458 -1.774 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -1.398 3.048 0.534 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -1.736 3.076 -1.185 1.00 24.22 H new ATOM 15 N CYS A 2 2.292 2.077 1.679 1.00 32.41 N ATOM 16 CA CYS A 2 2.809 2.435 2.994 1.00 32.00 C ATOM 17 C CYS A 2 3.294 3.883 3.012 1.00 11.20 C ATOM 18 O CYS A 2 3.754 4.407 1.997 1.00 22.44 O ATOM 19 CB CYS A 2 3.953 1.498 3.388 1.00 34.12 C ATOM 20 SG CYS A 2 3.481 -0.260 3.459 1.00 62.12 S ATOM 0 H CYS A 2 2.952 2.218 0.914 1.00 32.41 H new ATOM 0 HA CYS A 2 1.999 2.332 3.716 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.768 1.616 2.674 1.00 34.12 H new ATOM 0 HB3 CYS A 2 4.337 1.800 4.362 1.00 34.12 H new ATOM 25 N ARG A 3 3.187 4.521 4.172 1.00 21.44 N ATOM 26 CA ARG A 3 3.614 5.908 4.323 1.00 45.14 C ATOM 27 C ARG A 3 4.639 6.043 5.444 1.00 20.23 C ATOM 28 O ARG A 3 4.525 5.393 6.485 1.00 23.22 O ATOM 29 CB ARG A 3 2.409 6.806 4.607 1.00 32.32 C ATOM 30 CG ARG A 3 1.322 6.722 3.548 1.00 11.41 C ATOM 31 CD ARG A 3 1.780 7.332 2.232 1.00 21.52 C ATOM 32 NE ARG A 3 1.114 6.722 1.085 1.00 5.50 N ATOM 33 CZ ARG A 3 -0.167 6.915 0.789 1.00 63.21 C ATOM 34 NH1 ARG A 3 -0.915 7.700 1.552 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -0.701 6.325 -0.272 1.00 41.23 N ATOM 0 H ARG A 3 2.809 4.101 5.021 1.00 21.44 H new ATOM 0 HA ARG A 3 4.081 6.222 3.389 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.984 6.534 5.573 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.748 7.839 4.687 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.045 5.680 3.391 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.429 7.239 3.899 1.00 11.41 H new ATOM 0 HD2 ARG A 3 1.580 8.403 2.240 1.00 21.52 H new ATOM 0 HD3 ARG A 3 2.859 7.210 2.132 1.00 21.52 H new ATOM 0 HE ARG A 3 1.662 6.114 0.477 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -0.507 8.157 2.368 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -1.898 7.847 1.323 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -0.128 5.722 -0.862 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -1.684 6.474 -0.498 1.00 41.23 H new ATOM 49 N ARG A 4 5.640 6.889 5.226 1.00 21.00 N ATOM 50 CA ARG A 4 6.685 7.108 6.218 1.00 71.20 C ATOM 51 C ARG A 4 6.393 8.351 7.053 1.00 23.23 C ATOM 52 O ARG A 4 6.499 9.478 6.565 1.00 12.35 O ATOM 53 CB ARG A 4 8.045 7.249 5.534 1.00 52.12 C ATOM 54 CG ARG A 4 9.178 7.582 6.490 1.00 2.45 C ATOM 55 CD ARG A 4 10.495 6.978 6.028 1.00 74.43 C ATOM 56 NE ARG A 4 11.638 7.804 6.405 1.00 35.11 N ATOM 57 CZ ARG A 4 11.982 8.917 5.766 1.00 65.44 C ATOM 58 NH1 ARG A 4 11.274 9.336 4.727 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.037 9.616 6.169 1.00 3.13 N ATOM 0 H ARG A 4 5.749 7.434 4.371 1.00 21.00 H new ATOM 0 HA ARG A 4 6.707 6.243 6.881 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.280 6.319 5.017 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.981 8.029 4.775 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.281 8.664 6.570 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.936 7.210 7.486 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.609 5.983 6.459 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.478 6.856 4.945 1.00 74.43 H new ATOM 0 HE ARG A 4 12.203 7.511 7.202 1.00 35.11 H new ATOM 0 HH11 ARG A 4 10.462 8.804 4.415 1.00 3.00 H new ATOM 0 HH12 ARG A 4 11.541 10.191 4.239 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.584 9.298 6.969 1.00 3.13 H new ATOM 0 HH22 ARG A 4 13.301 10.470 5.678 1.00 3.13 H new ATOM 73 N LEU A 5 6.023 8.140 8.311 1.00 74.21 N ATOM 74 CA LEU A 5 5.714 9.244 9.213 1.00 21.02 C ATOM 75 C LEU A 5 6.513 9.130 10.507 1.00 13.34 C ATOM 76 O LEU A 5 6.545 8.073 11.138 1.00 43.32 O ATOM 77 CB LEU A 5 4.217 9.269 9.526 1.00 32.32 C ATOM 78 CG LEU A 5 3.733 10.423 10.404 1.00 24.12 C ATOM 79 CD1 LEU A 5 4.099 11.761 9.776 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.231 10.331 10.628 1.00 23.04 C ATOM 0 H LEU A 5 5.930 7.215 8.730 1.00 74.21 H new ATOM 0 HA LEU A 5 5.991 10.174 8.717 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.670 9.302 8.584 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.953 8.331 10.015 1.00 32.32 H new ATOM 0 HG LEU A 5 4.229 10.350 11.372 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.747 12.571 10.415 1.00 52.03 H new ATOM 0 HD12 LEU A 5 5.182 11.828 9.668 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.631 11.843 8.795 1.00 52.03 H new ATOM 0 HD21 LEU A 5 1.905 11.161 11.255 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.716 10.378 9.668 1.00 23.04 H new ATOM 0 HD23 LEU A 5 1.994 9.388 11.121 1.00 23.04 H new ATOM 92 N CYS A 6 7.156 10.225 10.898 1.00 70.23 N ATOM 93 CA CYS A 6 7.955 10.249 12.117 1.00 11.24 C ATOM 94 C CYS A 6 7.327 11.169 13.160 1.00 71.41 C ATOM 95 O CYS A 6 7.075 12.345 12.895 1.00 1.24 O ATOM 96 CB CYS A 6 9.382 10.709 11.809 1.00 44.43 C ATOM 97 SG CYS A 6 10.233 9.699 10.554 1.00 5.11 S ATOM 0 H CYS A 6 7.139 11.108 10.388 1.00 70.23 H new ATOM 0 HA CYS A 6 7.986 9.237 12.521 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.353 11.744 11.469 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.965 10.692 12.730 1.00 44.43 H new ATOM 102 N TYR A 7 7.077 10.626 14.346 1.00 72.31 N ATOM 103 CA TYR A 7 6.477 11.396 15.429 1.00 41.52 C ATOM 104 C TYR A 7 7.254 11.208 16.728 1.00 24.10 C ATOM 105 O TYR A 7 7.665 10.097 17.065 1.00 1.14 O ATOM 106 CB TYR A 7 5.019 10.982 15.629 1.00 34.42 C ATOM 107 CG TYR A 7 4.112 12.126 16.024 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.052 13.286 15.262 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.317 12.047 17.161 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.227 14.334 15.620 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.487 13.091 17.525 1.00 71.34 C ATOM 112 CZ TYR A 7 2.446 14.231 16.752 1.00 34.11 C ATOM 113 OH TYR A 7 1.621 15.273 17.111 1.00 64.40 O ATOM 0 H TYR A 7 7.281 9.655 14.582 1.00 72.31 H new ATOM 0 HA TYR A 7 6.514 12.450 15.155 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.647 10.537 14.706 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.972 10.210 16.397 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.661 13.370 14.374 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.348 11.156 17.770 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.194 15.229 15.017 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.874 13.013 18.411 1.00 71.34 H new ATOM 0 HH TYR A 7 1.138 15.040 17.931 1.00 64.40 H new ATOM 123 N LYS A 8 7.453 12.302 17.455 1.00 12.34 N ATOM 124 CA LYS A 8 8.178 12.261 18.718 1.00 43.21 C ATOM 125 C LYS A 8 9.528 11.569 18.549 1.00 54.23 C ATOM 126 O LYS A 8 9.938 10.774 19.393 1.00 12.21 O ATOM 127 CB LYS A 8 7.352 11.533 19.782 1.00 55.33 C ATOM 128 CG LYS A 8 5.945 12.082 19.939 1.00 31.14 C ATOM 129 CD LYS A 8 5.117 11.231 20.887 1.00 0.33 C ATOM 130 CE LYS A 8 5.357 11.617 22.338 1.00 62.13 C ATOM 131 NZ LYS A 8 4.729 12.925 22.674 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.121 13.229 17.190 1.00 12.34 H new ATOM 0 HA LYS A 8 8.352 13.288 19.040 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.294 10.475 19.524 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.868 11.600 20.740 1.00 55.33 H new ATOM 0 HG2 LYS A 8 5.992 13.105 20.314 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.458 12.122 18.965 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.059 11.345 20.650 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.365 10.179 20.744 1.00 0.33 H new ATOM 0 HE2 LYS A 8 4.955 10.843 22.991 1.00 62.13 H new ATOM 0 HE3 LYS A 8 6.429 11.669 22.528 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 4.690 13.036 23.707 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 5.293 13.696 22.264 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.765 12.957 22.286 1.00 4.24 H new ATOM 145 N GLN A 9 10.213 11.881 17.453 1.00 41.24 N ATOM 146 CA GLN A 9 11.516 11.290 17.174 1.00 21.41 C ATOM 147 C GLN A 9 11.402 9.781 16.991 1.00 23.11 C ATOM 148 O GLN A 9 12.290 9.028 17.391 1.00 75.51 O ATOM 149 CB GLN A 9 12.496 11.606 18.305 1.00 12.21 C ATOM 150 CG GLN A 9 12.465 13.060 18.748 1.00 43.25 C ATOM 151 CD GLN A 9 12.671 14.025 17.597 1.00 4.43 C ATOM 152 OE1 GLN A 9 11.728 14.371 16.885 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.909 14.467 17.409 1.00 52.14 N ATOM 0 H GLN A 9 9.887 12.539 16.745 1.00 41.24 H new ATOM 0 HA GLN A 9 11.891 11.722 16.246 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.269 10.969 19.160 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.506 11.355 17.980 1.00 12.21 H new ATOM 0 HG2 GLN A 9 11.508 13.270 19.226 1.00 43.25 H new ATOM 0 HG3 GLN A 9 13.239 13.224 19.498 1.00 43.25 H new ATOM 0 HE21 GLN A 9 14.661 14.154 18.023 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.108 15.119 16.651 1.00 52.14 H new ATOM 162 N ARG A 10 10.303 9.344 16.384 1.00 40.52 N ATOM 163 CA ARG A 10 10.072 7.924 16.150 1.00 3.44 C ATOM 164 C ARG A 10 9.423 7.696 14.788 1.00 75.40 C ATOM 165 O ARG A 10 8.321 8.179 14.525 1.00 73.13 O ATOM 166 CB ARG A 10 9.186 7.341 17.253 1.00 15.33 C ATOM 167 CG ARG A 10 9.128 5.822 17.247 1.00 74.13 C ATOM 168 CD ARG A 10 8.009 5.305 18.138 1.00 12.41 C ATOM 169 NE ARG A 10 7.763 3.879 17.936 1.00 12.21 N ATOM 170 CZ ARG A 10 8.500 2.921 18.484 1.00 44.43 C ATOM 171 NH1 ARG A 10 9.526 3.233 19.265 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 8.213 1.646 18.252 1.00 23.33 N ATOM 0 H ARG A 10 9.559 9.954 16.045 1.00 40.52 H new ATOM 0 HA ARG A 10 11.037 7.418 16.163 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.556 7.678 18.221 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.176 7.735 17.143 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.977 5.466 16.228 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.082 5.419 17.587 1.00 74.13 H new ATOM 0 HD2 ARG A 10 8.265 5.484 19.182 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.095 5.863 17.933 1.00 12.41 H new ATOM 0 HE ARG A 10 6.981 3.605 17.341 1.00 12.21 H new ATOM 0 HH11 ARG A 10 9.750 4.211 19.446 1.00 55.44 H new ATOM 0 HH12 ARG A 10 10.091 2.494 19.685 1.00 55.44 H new ATOM 0 HH21 ARG A 10 7.425 1.402 17.652 1.00 23.33 H new ATOM 0 HH22 ARG A 10 8.780 0.911 18.674 1.00 23.33 H new ATOM 186 N CYS A 11 10.113 6.959 13.925 1.00 0.22 N ATOM 187 CA CYS A 11 9.606 6.666 12.590 1.00 35.35 C ATOM 188 C CYS A 11 9.022 5.258 12.526 1.00 32.42 C ATOM 189 O CYS A 11 9.625 4.301 13.012 1.00 54.35 O ATOM 190 CB CYS A 11 10.721 6.816 11.554 1.00 14.30 C ATOM 191 SG CYS A 11 11.484 8.469 11.515 1.00 34.14 S ATOM 0 H CYS A 11 11.027 6.553 14.127 1.00 0.22 H new ATOM 0 HA CYS A 11 8.813 7.379 12.365 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.494 6.076 11.759 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.317 6.591 10.567 1.00 14.30 H new ATOM 196 N VAL A 12 7.843 5.139 11.921 1.00 41.23 N ATOM 197 CA VAL A 12 7.179 3.847 11.792 1.00 45.12 C ATOM 198 C VAL A 12 6.460 3.732 10.453 1.00 54.44 C ATOM 199 O VAL A 12 5.872 4.698 9.965 1.00 43.40 O ATOM 200 CB VAL A 12 6.164 3.623 12.929 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.883 3.330 14.236 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.249 4.829 13.072 1.00 34.31 C ATOM 0 H VAL A 12 7.329 5.920 11.513 1.00 41.23 H new ATOM 0 HA VAL A 12 7.954 3.083 11.852 1.00 45.12 H new ATOM 0 HB VAL A 12 5.549 2.758 12.679 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.150 3.175 15.028 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.491 2.433 14.123 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.524 4.173 14.495 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.539 4.653 13.880 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.845 5.713 13.299 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.707 4.987 12.140 1.00 34.31 H new ATOM 212 N THR A 13 6.509 2.542 9.861 1.00 61.42 N ATOM 213 CA THR A 13 5.863 2.300 8.577 1.00 14.20 C ATOM 214 C THR A 13 4.400 1.916 8.763 1.00 44.22 C ATOM 215 O THR A 13 4.089 0.827 9.247 1.00 64.42 O ATOM 216 CB THR A 13 6.578 1.186 7.790 1.00 42.14 C ATOM 217 OG1 THR A 13 7.972 1.171 8.119 1.00 63.43 O ATOM 218 CG2 THR A 13 6.408 1.388 6.292 1.00 14.03 C ATOM 0 H THR A 13 6.990 1.731 10.251 1.00 61.42 H new ATOM 0 HA THR A 13 5.923 3.230 8.012 1.00 14.20 H new ATOM 0 HB THR A 13 6.130 0.231 8.066 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.419 0.459 7.616 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.921 0.589 5.757 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.348 1.370 6.040 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.833 2.349 6.004 1.00 14.03 H new ATOM 226 N TYR A 14 3.503 2.815 8.374 1.00 34.12 N ATOM 227 CA TYR A 14 2.070 2.572 8.499 1.00 51.51 C ATOM 228 C TYR A 14 1.483 2.085 7.177 1.00 50.14 C ATOM 229 O TYR A 14 1.437 2.827 6.196 1.00 10.32 O ATOM 230 CB TYR A 14 1.353 3.844 8.952 1.00 63.22 C ATOM 231 CG TYR A 14 1.596 4.193 10.403 1.00 63.13 C ATOM 232 CD1 TYR A 14 1.932 5.488 10.779 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.490 3.229 11.397 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.157 5.811 12.103 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.712 3.543 12.724 1.00 73.05 C ATOM 236 CZ TYR A 14 2.046 4.836 13.072 1.00 73.35 C ATOM 237 OH TYR A 14 2.267 5.154 14.392 1.00 14.25 O ATOM 0 H TYR A 14 3.743 3.720 7.969 1.00 34.12 H new ATOM 0 HA TYR A 14 1.923 1.795 9.249 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.678 4.676 8.328 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.282 3.724 8.791 1.00 63.22 H new ATOM 0 HD1 TYR A 14 2.019 6.255 10.023 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.229 2.216 11.128 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.419 6.822 12.378 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.625 2.781 13.484 1.00 73.05 H new ATOM 0 HH TYR A 14 2.148 4.354 14.946 1.00 14.25 H new ATOM 247 N CYS A 15 1.036 0.834 7.162 1.00 31.41 N ATOM 248 CA CYS A 15 0.451 0.246 5.962 1.00 13.53 C ATOM 249 C CYS A 15 -0.994 -0.175 6.212 1.00 21.11 C ATOM 250 O CYS A 15 -1.285 -0.897 7.166 1.00 73.25 O ATOM 251 CB CYS A 15 1.274 -0.960 5.506 1.00 32.15 C ATOM 252 SG CYS A 15 3.063 -0.636 5.384 1.00 20.50 S ATOM 0 H CYS A 15 1.067 0.208 7.967 1.00 31.41 H new ATOM 0 HA CYS A 15 0.460 1.001 5.176 1.00 13.53 H new ATOM 0 HB2 CYS A 15 1.111 -1.782 6.203 1.00 32.15 H new ATOM 0 HB3 CYS A 15 0.908 -1.289 4.534 1.00 32.15 H new ATOM 257 N ARG A 16 -1.896 0.281 5.349 1.00 43.54 N ATOM 258 CA ARG A 16 -3.311 -0.048 5.476 1.00 30.24 C ATOM 259 C ARG A 16 -3.614 -1.401 4.840 1.00 22.21 C ATOM 260 O ARG A 16 -3.298 -1.634 3.674 1.00 42.43 O ATOM 261 CB ARG A 16 -4.169 1.038 4.826 1.00 34.34 C ATOM 262 CG ARG A 16 -3.928 1.193 3.334 1.00 63.10 C ATOM 263 CD ARG A 16 -4.577 2.457 2.793 1.00 42.02 C ATOM 264 NE ARG A 16 -4.869 2.355 1.365 1.00 32.32 N ATOM 265 CZ ARG A 16 -5.858 1.622 0.867 1.00 3.33 C ATOM 266 NH1 ARG A 16 -6.649 0.931 1.677 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -6.060 1.579 -0.443 1.00 13.41 N ATOM 0 H ARG A 16 -1.672 0.880 4.554 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.552 -0.104 6.538 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -5.221 0.807 4.993 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -3.970 1.990 5.318 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -2.856 1.221 3.139 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -4.325 0.325 2.808 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.500 2.652 3.339 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -3.917 3.307 2.968 1.00 42.02 H new ATOM 0 HE ARG A 16 -4.281 2.876 0.715 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -6.498 0.962 2.685 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -7.408 0.369 1.292 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -5.455 2.110 -1.070 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -6.820 1.015 -0.824 1.00 13.41 H new ATOM 281 N GLY A 17 -4.229 -2.290 5.614 1.00 72.52 N ATOM 282 CA GLY A 17 -4.564 -3.609 5.108 1.00 45.01 C ATOM 283 C GLY A 17 -4.396 -4.691 6.155 1.00 40.42 C ATOM 284 O GLY A 17 -4.595 -4.449 7.346 1.00 30.32 O ATOM 0 H GLY A 17 -4.501 -2.121 6.582 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -5.595 -3.608 4.753 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -3.932 -3.837 4.250 1.00 45.01 H new ATOM 288 N ARG A 18 -4.029 -5.889 5.712 1.00 13.42 N ATOM 289 CA ARG A 18 -3.837 -7.014 6.620 1.00 63.30 C ATOM 290 C ARG A 18 -2.736 -6.712 7.633 1.00 71.44 C ATOM 291 O ARG A 18 -1.582 -6.497 7.265 1.00 73.55 O ATOM 292 CB ARG A 18 -3.487 -8.278 5.833 1.00 34.02 C ATOM 293 CG ARG A 18 -4.667 -8.871 5.079 1.00 12.32 C ATOM 294 CD ARG A 18 -4.210 -9.850 4.010 1.00 74.02 C ATOM 295 NE ARG A 18 -4.094 -11.211 4.526 1.00 41.45 N ATOM 296 CZ ARG A 18 -3.622 -12.229 3.815 1.00 5.32 C ATOM 297 NH1 ARG A 18 -3.223 -12.040 2.564 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -3.547 -13.438 4.355 1.00 71.31 N ATOM 0 H ARG A 18 -3.859 -6.106 4.730 1.00 13.42 H new ATOM 0 HA ARG A 18 -4.770 -7.177 7.160 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -2.693 -8.046 5.124 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -3.092 -9.026 6.520 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -5.330 -9.379 5.780 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -5.245 -8.070 4.617 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -4.917 -9.836 3.180 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -3.247 -9.530 3.613 1.00 74.02 H new ATOM 0 HE ARG A 18 -4.392 -11.390 5.485 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -3.278 -11.111 2.146 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -2.861 -12.823 2.020 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -3.852 -13.587 5.317 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -3.184 -14.219 3.808 1.00 71.31 H new HETATM 312 N NH2 A 19 -3.102 -6.698 8.910 1.00 40.41 N TER 315 NH2 A 19