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= -0.383 X(o=-0.38,f=-0.15) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.147 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.789 0.120 -0.572 1.00 71.34 N HETATM 2 CA PCA A 1 1.003 1.307 -0.234 1.00 12.33 C HETATM 3 CB PCA A 1 -0.440 0.886 -0.553 1.00 3.33 C HETATM 4 CG PCA A 1 -0.354 -0.627 -0.321 1.00 24.22 C HETATM 5 CD PCA A 1 1.060 -0.934 -0.809 1.00 22.13 C HETATM 6 OE PCA A 1 1.482 -2.069 -0.869 1.00 13.25 O HETATM 7 C PCA A 1 1.205 1.548 1.240 1.00 75.52 C HETATM 8 O PCA A 1 0.433 1.200 2.133 1.00 42.33 O HETATM 0 H2 PCA A 1 1.683 -0.090 -1.585 1.00 71.34 H new HETATM 0 HA PCA A 1 1.267 2.221 -0.767 1.00 12.33 H new HETATM 0 HB2 PCA A 1 -1.165 1.365 0.105 1.00 3.33 H new HETATM 0 HB3 PCA A 1 -0.726 1.132 -1.576 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -0.491 -0.889 0.728 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -1.110 -1.172 -0.887 1.00 24.22 H new ATOM 15 N CYS A 2 2.350 2.181 1.479 1.00 32.41 N ATOM 16 CA CYS A 2 2.772 2.509 2.835 1.00 32.00 C ATOM 17 C CYS A 2 3.193 3.972 2.934 1.00 11.20 C ATOM 18 O CYS A 2 3.558 4.593 1.936 1.00 22.44 O ATOM 19 CB CYS A 2 3.929 1.604 3.264 1.00 34.12 C ATOM 20 SG CYS A 2 3.513 -0.169 3.300 1.00 62.12 S ATOM 0 H CYS A 2 3.001 2.476 0.751 1.00 32.41 H new ATOM 0 HA CYS A 2 1.925 2.346 3.502 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.767 1.756 2.583 1.00 34.12 H new ATOM 0 HB3 CYS A 2 4.265 1.908 4.255 1.00 34.12 H new ATOM 25 N ARG A 3 3.141 4.517 4.146 1.00 21.44 N ATOM 26 CA ARG A 3 3.516 5.907 4.375 1.00 45.14 C ATOM 27 C ARG A 3 4.531 6.016 5.509 1.00 20.23 C ATOM 28 O ARG A 3 4.384 5.375 6.551 1.00 23.22 O ATOM 29 CB ARG A 3 2.277 6.744 4.702 1.00 32.32 C ATOM 30 CG ARG A 3 1.190 6.662 3.643 1.00 11.41 C ATOM 31 CD ARG A 3 0.126 7.728 3.853 1.00 21.52 C ATOM 32 NE ARG A 3 -0.679 7.942 2.655 1.00 5.50 N ATOM 33 CZ ARG A 3 -0.242 8.592 1.582 1.00 63.21 C ATOM 34 NH1 ARG A 3 0.986 9.091 1.559 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -1.035 8.746 0.528 1.00 41.23 N ATOM 0 H ARG A 3 2.843 4.017 4.984 1.00 21.44 H new ATOM 0 HA ARG A 3 3.974 6.289 3.463 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.868 6.414 5.657 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.575 7.785 4.825 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.634 6.779 2.654 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.728 5.675 3.670 1.00 11.41 H new ATOM 0 HD2 ARG A 3 -0.523 7.434 4.678 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.603 8.665 4.141 1.00 21.52 H new ATOM 0 HE ARG A 3 -1.629 7.572 2.641 1.00 5.50 H new ATOM 0 HH11 ARG A 3 1.598 8.976 2.367 1.00 11.31 H new ATOM 0 HH12 ARG A 3 1.319 9.590 0.734 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -1.981 8.365 0.542 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -0.698 9.245 -0.295 1.00 41.23 H new ATOM 49 N ARG A 4 5.558 6.831 5.301 1.00 21.00 N ATOM 50 CA ARG A 4 6.598 7.023 6.304 1.00 71.20 C ATOM 51 C ARG A 4 6.353 8.299 7.104 1.00 23.23 C ATOM 52 O ARG A 4 6.501 9.407 6.587 1.00 12.35 O ATOM 53 CB ARG A 4 7.974 7.082 5.638 1.00 52.12 C ATOM 54 CG ARG A 4 9.111 6.648 6.549 1.00 2.45 C ATOM 55 CD ARG A 4 10.394 6.415 5.767 1.00 74.43 C ATOM 56 NE ARG A 4 11.163 7.644 5.598 1.00 35.11 N ATOM 57 CZ ARG A 4 12.214 7.749 4.793 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.619 6.702 4.087 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 12.862 8.902 4.692 1.00 3.13 N ATOM 0 H ARG A 4 5.693 7.370 4.446 1.00 21.00 H new ATOM 0 HA ARG A 4 6.569 6.175 6.988 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.967 6.447 4.752 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.160 8.101 5.298 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.281 7.410 7.309 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.831 5.733 7.072 1.00 2.45 H new ATOM 0 HD2 ARG A 4 11.004 5.674 6.284 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.152 6.002 4.788 1.00 74.43 H new ATOM 0 HE ARG A 4 10.877 8.468 6.127 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.123 5.814 4.162 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.426 6.785 3.469 1.00 3.00 H new ATOM 0 HH21 ARG A 4 12.553 9.710 5.233 1.00 3.13 H new ATOM 0 HH22 ARG A 4 13.669 8.981 4.073 1.00 3.13 H new ATOM 73 N LEU A 5 5.978 8.135 8.368 1.00 74.21 N ATOM 74 CA LEU A 5 5.711 9.274 9.241 1.00 21.02 C ATOM 75 C LEU A 5 6.501 9.160 10.541 1.00 13.34 C ATOM 76 O LEU A 5 6.474 8.126 11.207 1.00 43.32 O ATOM 77 CB LEU A 5 4.215 9.369 9.545 1.00 32.32 C ATOM 78 CG LEU A 5 3.780 10.555 10.406 1.00 24.12 C ATOM 79 CD1 LEU A 5 4.166 11.867 9.742 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.281 10.505 10.662 1.00 23.04 C ATOM 0 H LEU A 5 5.852 7.225 8.811 1.00 74.21 H new ATOM 0 HA LEU A 5 6.028 10.180 8.724 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.675 9.414 8.600 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.907 8.451 10.045 1.00 32.32 H new ATOM 0 HG LEU A 5 4.295 10.492 11.365 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.848 12.700 10.370 1.00 52.03 H new ATOM 0 HD12 LEU A 5 5.247 11.904 9.610 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.679 11.939 8.769 1.00 52.03 H new ATOM 0 HD21 LEU A 5 1.988 11.356 11.276 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.748 10.543 9.712 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.031 9.580 11.181 1.00 23.04 H new ATOM 92 N CYS A 6 7.202 10.231 10.896 1.00 70.23 N ATOM 93 CA CYS A 6 7.998 10.254 12.118 1.00 11.24 C ATOM 94 C CYS A 6 7.375 11.182 13.156 1.00 71.41 C ATOM 95 O CYS A 6 7.143 12.362 12.889 1.00 1.24 O ATOM 96 CB CYS A 6 9.429 10.700 11.810 1.00 44.43 C ATOM 97 SG CYS A 6 10.270 9.688 10.550 1.00 5.11 S ATOM 0 H CYS A 6 7.235 11.095 10.355 1.00 70.23 H new ATOM 0 HA CYS A 6 8.020 9.244 12.528 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.410 11.737 11.474 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.012 10.673 12.730 1.00 44.43 H new ATOM 102 N TYR A 7 7.109 10.643 14.340 1.00 72.31 N ATOM 103 CA TYR A 7 6.512 11.423 15.418 1.00 41.52 C ATOM 104 C TYR A 7 7.284 11.233 16.720 1.00 24.10 C ATOM 105 O TYR A 7 7.686 10.120 17.061 1.00 1.14 O ATOM 106 CB TYR A 7 5.050 11.019 15.616 1.00 34.42 C ATOM 107 CG TYR A 7 4.156 12.169 16.026 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.105 13.337 15.277 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.363 12.086 17.164 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.291 14.389 15.648 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.543 13.132 17.542 1.00 71.34 C ATOM 112 CZ TYR A 7 2.511 14.282 16.780 1.00 34.11 C ATOM 113 OH TYR A 7 1.698 15.327 17.153 1.00 64.40 O ATOM 0 H TYR A 7 7.297 9.669 14.578 1.00 72.31 H new ATOM 0 HA TYR A 7 6.558 12.476 15.140 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.672 10.588 14.689 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.997 10.239 16.376 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.713 13.424 14.388 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.388 11.188 17.764 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.265 15.291 15.055 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.931 13.050 18.428 1.00 71.34 H new ATOM 0 HH TYR A 7 1.215 15.089 17.972 1.00 64.40 H new ATOM 123 N LYS A 8 7.488 12.328 17.443 1.00 12.34 N ATOM 124 CA LYS A 8 8.211 12.286 18.710 1.00 43.21 C ATOM 125 C LYS A 8 9.556 11.586 18.546 1.00 54.23 C ATOM 126 O LYS A 8 9.958 10.789 19.392 1.00 12.21 O ATOM 127 CB LYS A 8 7.376 11.568 19.772 1.00 55.33 C ATOM 128 CG LYS A 8 6.174 12.366 20.245 1.00 31.14 C ATOM 129 CD LYS A 8 5.415 11.637 21.341 1.00 0.33 C ATOM 130 CE LYS A 8 4.209 12.434 21.810 1.00 62.13 C ATOM 131 NZ LYS A 8 4.561 13.383 22.903 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.163 13.257 17.174 1.00 12.34 H new ATOM 0 HA LYS A 8 8.393 13.312 19.031 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.033 10.615 19.369 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.011 11.341 20.629 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.504 13.337 20.614 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.507 12.554 19.403 1.00 31.14 H new ATOM 0 HD2 LYS A 8 5.089 10.664 20.973 1.00 0.33 H new ATOM 0 HD3 LYS A 8 6.080 11.452 22.184 1.00 0.33 H new ATOM 0 HE2 LYS A 8 3.791 12.988 20.969 1.00 62.13 H new ATOM 0 HE3 LYS A 8 3.435 11.750 22.158 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 3.711 13.907 23.195 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 4.937 12.853 23.715 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 5.281 14.052 22.563 1.00 4.24 H new ATOM 145 N GLN A 9 10.247 11.891 17.451 1.00 41.24 N ATOM 146 CA GLN A 9 11.547 11.292 17.178 1.00 21.41 C ATOM 147 C GLN A 9 11.424 9.782 16.999 1.00 23.11 C ATOM 148 O GLN A 9 12.306 9.025 17.404 1.00 75.51 O ATOM 149 CB GLN A 9 12.525 11.604 18.312 1.00 12.21 C ATOM 150 CG GLN A 9 12.496 13.058 18.756 1.00 43.25 C ATOM 151 CD GLN A 9 12.495 14.025 17.589 1.00 4.43 C ATOM 152 OE1 GLN A 9 11.702 14.966 17.548 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.387 13.799 16.631 1.00 52.14 N ATOM 0 H GLN A 9 9.928 12.549 16.740 1.00 41.24 H new ATOM 0 HA GLN A 9 11.928 11.720 16.251 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.294 10.967 19.166 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.535 11.351 17.990 1.00 12.21 H new ATOM 0 HG2 GLN A 9 11.609 13.230 19.366 1.00 43.25 H new ATOM 0 HG3 GLN A 9 13.361 13.258 19.388 1.00 43.25 H new ATOM 0 HE21 GLN A 9 14.026 13.007 16.705 1.00 52.14 H new ATOM 0 HE22 GLN A 9 13.433 14.417 15.821 1.00 52.14 H new ATOM 162 N ARG A 10 10.323 9.351 16.392 1.00 40.52 N ATOM 163 CA ARG A 10 10.084 7.931 16.162 1.00 3.44 C ATOM 164 C ARG A 10 9.436 7.703 14.799 1.00 75.40 C ATOM 165 O ARG A 10 8.337 8.189 14.533 1.00 73.13 O ATOM 166 CB ARG A 10 9.192 7.357 17.264 1.00 15.33 C ATOM 167 CG ARG A 10 9.067 5.842 17.220 1.00 74.13 C ATOM 168 CD ARG A 10 8.015 5.342 18.197 1.00 12.41 C ATOM 169 NE ARG A 10 6.669 5.758 17.814 1.00 12.21 N ATOM 170 CZ ARG A 10 5.618 5.683 18.622 1.00 44.43 C ATOM 171 NH1 ARG A 10 5.756 5.209 19.853 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 4.425 6.082 18.200 1.00 23.33 N ATOM 0 H ARG A 10 9.583 9.964 16.051 1.00 40.52 H new ATOM 0 HA ARG A 10 11.046 7.419 16.179 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.592 7.652 18.234 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.198 7.798 17.182 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.806 5.526 16.210 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.030 5.389 17.457 1.00 74.13 H new ATOM 0 HD2 ARG A 10 8.057 4.254 18.249 1.00 12.41 H new ATOM 0 HD3 ARG A 10 8.240 5.718 19.195 1.00 12.41 H new ATOM 0 HE ARG A 10 6.528 6.127 16.873 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.671 4.901 20.181 1.00 55.44 H new ATOM 0 HH12 ARG A 10 4.947 5.153 20.471 1.00 55.44 H new ATOM 0 HH21 ARG A 10 4.314 6.447 17.254 1.00 23.33 H new ATOM 0 HH22 ARG A 10 3.618 6.024 18.822 1.00 23.33 H new ATOM 186 N CYS A 11 10.126 6.960 13.939 1.00 0.22 N ATOM 187 CA CYS A 11 9.620 6.668 12.603 1.00 35.35 C ATOM 188 C CYS A 11 9.022 5.266 12.543 1.00 32.42 C ATOM 189 O CYS A 11 9.617 4.304 13.031 1.00 54.35 O ATOM 190 CB CYS A 11 10.740 6.802 11.570 1.00 14.30 C ATOM 191 SG CYS A 11 11.535 8.442 11.543 1.00 34.14 S ATOM 0 H CYS A 11 11.037 6.549 14.144 1.00 0.22 H new ATOM 0 HA CYS A 11 8.835 7.389 12.373 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.498 6.046 11.772 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.334 6.590 10.581 1.00 14.30 H new ATOM 196 N VAL A 12 7.842 5.156 11.940 1.00 41.23 N ATOM 197 CA VAL A 12 7.164 3.871 11.813 1.00 45.12 C ATOM 198 C VAL A 12 6.481 3.741 10.457 1.00 54.44 C ATOM 199 O VAL A 12 5.948 4.714 9.921 1.00 43.40 O ATOM 200 CB VAL A 12 6.116 3.678 12.926 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.790 3.594 14.286 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.096 4.806 12.896 1.00 34.31 C ATOM 0 H VAL A 12 7.336 5.942 11.532 1.00 41.23 H new ATOM 0 HA VAL A 12 7.928 3.099 11.906 1.00 45.12 H new ATOM 0 HB VAL A 12 5.592 2.739 12.749 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.034 3.458 15.059 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.479 2.749 14.299 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.342 4.515 14.476 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.363 4.655 13.688 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.603 5.759 13.048 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.590 4.814 11.930 1.00 34.31 H new ATOM 212 N THR A 13 6.499 2.532 9.905 1.00 61.42 N ATOM 213 CA THR A 13 5.882 2.274 8.611 1.00 14.20 C ATOM 214 C THR A 13 4.405 1.931 8.763 1.00 44.22 C ATOM 215 O THR A 13 4.053 0.920 9.372 1.00 64.42 O ATOM 216 CB THR A 13 6.590 1.124 7.870 1.00 42.14 C ATOM 217 OG1 THR A 13 7.974 1.084 8.236 1.00 63.43 O ATOM 218 CG2 THR A 13 6.464 1.292 6.363 1.00 14.03 C ATOM 0 H THR A 13 6.935 1.716 10.335 1.00 61.42 H new ATOM 0 HA THR A 13 5.981 3.189 8.027 1.00 14.20 H new ATOM 0 HB THR A 13 6.111 0.188 8.157 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.417 0.349 7.762 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.972 0.468 5.861 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.410 1.293 6.084 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.920 2.236 6.063 1.00 14.03 H new ATOM 226 N TYR A 14 3.545 2.778 8.209 1.00 34.12 N ATOM 227 CA TYR A 14 2.104 2.564 8.286 1.00 51.51 C ATOM 228 C TYR A 14 1.556 2.061 6.954 1.00 50.14 C ATOM 229 O TYR A 14 1.555 2.784 5.957 1.00 10.32 O ATOM 230 CB TYR A 14 1.396 3.860 8.686 1.00 63.22 C ATOM 231 CG TYR A 14 1.571 4.221 10.143 1.00 63.13 C ATOM 232 CD1 TYR A 14 1.902 5.515 10.525 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.405 3.267 11.141 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.063 5.849 11.855 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.562 3.592 12.474 1.00 73.05 C ATOM 236 CZ TYR A 14 1.891 4.885 12.826 1.00 73.35 C ATOM 237 OH TYR A 14 2.050 5.212 14.153 1.00 14.25 O ATOM 0 H TYR A 14 3.820 3.619 7.702 1.00 34.12 H new ATOM 0 HA TYR A 14 1.915 1.805 9.045 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.775 4.676 8.070 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.332 3.765 8.469 1.00 63.22 H new ATOM 0 HD1 TYR A 14 2.036 6.273 9.768 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.149 2.254 10.869 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.322 6.860 12.133 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.428 2.839 13.236 1.00 73.05 H new ATOM 0 HH TYR A 14 1.893 4.419 14.707 1.00 14.25 H new ATOM 247 N CYS A 15 1.089 0.817 6.946 1.00 31.41 N ATOM 248 CA CYS A 15 0.538 0.215 5.739 1.00 13.53 C ATOM 249 C CYS A 15 -0.919 -0.189 5.949 1.00 21.11 C ATOM 250 O CYS A 15 -1.272 -0.766 6.978 1.00 73.25 O ATOM 251 CB CYS A 15 1.363 -1.007 5.329 1.00 32.15 C ATOM 252 SG CYS A 15 3.151 -0.686 5.199 1.00 20.50 S ATOM 0 H CYS A 15 1.081 0.206 7.763 1.00 31.41 H new ATOM 0 HA CYS A 15 0.580 0.957 4.942 1.00 13.53 H new ATOM 0 HB2 CYS A 15 1.199 -1.803 6.055 1.00 32.15 H new ATOM 0 HB3 CYS A 15 0.999 -1.372 4.369 1.00 32.15 H new ATOM 257 N ARG A 16 -1.760 0.119 4.968 1.00 43.54 N ATOM 258 CA ARG A 16 -3.179 -0.211 5.046 1.00 30.24 C ATOM 259 C ARG A 16 -3.430 -1.645 4.584 1.00 22.21 C ATOM 260 O ARG A 16 -3.075 -2.019 3.469 1.00 42.43 O ATOM 261 CB ARG A 16 -3.997 0.760 4.193 1.00 34.34 C ATOM 262 CG ARG A 16 -4.034 2.175 4.747 1.00 63.10 C ATOM 263 CD ARG A 16 -5.035 3.041 3.999 1.00 42.02 C ATOM 264 NE ARG A 16 -4.679 4.456 4.047 1.00 32.32 N ATOM 265 CZ ARG A 16 -4.806 5.210 5.134 1.00 3.33 C ATOM 266 NH1 ARG A 16 -5.280 4.685 6.256 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -4.460 6.490 5.100 1.00 13.41 N ATOM 0 H ARG A 16 -1.484 0.596 4.110 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.491 -0.122 6.087 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -3.581 0.784 3.186 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -5.017 0.385 4.108 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -4.296 2.146 5.805 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -3.042 2.620 4.676 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.090 2.716 2.960 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -6.027 2.902 4.429 1.00 42.02 H new ATOM 0 HE ARG A 16 -4.313 4.890 3.200 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -5.548 3.701 6.285 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -5.377 5.265 7.089 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -4.096 6.897 4.239 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -4.558 7.067 5.935 1.00 13.41 H new ATOM 281 N GLY A 17 -4.043 -2.441 5.455 1.00 72.52 N ATOM 282 CA GLY A 17 -4.330 -3.823 5.119 1.00 45.01 C ATOM 283 C GLY A 17 -5.804 -4.062 4.857 1.00 40.42 C ATOM 284 O GLY A 17 -6.649 -3.258 5.250 1.00 30.32 O ATOM 0 H GLY A 17 -4.345 -2.154 6.386 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -3.757 -4.106 4.236 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -4.000 -4.468 5.933 1.00 45.01 H new ATOM 288 N ARG A 18 -6.113 -5.169 4.190 1.00 13.42 N ATOM 289 CA ARG A 18 -7.494 -5.510 3.873 1.00 63.30 C ATOM 290 C ARG A 18 -8.078 -6.449 4.925 1.00 71.44 C ATOM 291 O ARG A 18 -8.172 -7.656 4.710 1.00 73.55 O ATOM 292 CB ARG A 18 -7.577 -6.162 2.492 1.00 34.02 C ATOM 293 CG ARG A 18 -8.991 -6.532 2.076 1.00 12.32 C ATOM 294 CD ARG A 18 -9.881 -5.303 1.972 1.00 74.02 C ATOM 295 NE ARG A 18 -10.491 -4.958 3.253 1.00 41.45 N ATOM 296 CZ ARG A 18 -11.517 -4.123 3.377 1.00 5.32 C ATOM 297 NH1 ARG A 18 -12.045 -3.552 2.304 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -12.016 -3.859 4.578 1.00 71.31 N ATOM 0 H ARG A 18 -5.425 -5.845 3.859 1.00 13.42 H new ATOM 0 HA ARG A 18 -8.077 -4.589 3.869 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -7.156 -5.481 1.752 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -6.959 -7.060 2.486 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -8.966 -7.047 1.115 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -9.414 -7.229 2.800 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -9.293 -4.459 1.612 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -10.664 -5.484 1.235 1.00 74.02 H new ATOM 0 HE ARG A 18 -10.109 -5.381 4.099 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -11.664 -3.753 1.380 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -12.833 -2.911 2.403 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -11.612 -4.297 5.406 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -12.804 -3.218 4.673 1.00 71.31 H new HETATM 312 N NH2 A 19 -8.467 -5.883 6.063 1.00 40.41 N TER 315 NH2 A 19