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=-0.44) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.188 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.484 -0.112 -0.264 1.00 71.34 N HETATM 2 CA PCA A 1 0.775 1.117 0.091 1.00 12.33 C HETATM 3 CB PCA A 1 -0.703 0.755 -0.121 1.00 3.33 C HETATM 4 CG PCA A 1 -0.668 -0.754 0.147 1.00 24.22 C HETATM 5 CD PCA A 1 0.696 -1.138 -0.423 1.00 22.13 C HETATM 6 OE PCA A 1 1.062 -2.292 -0.478 1.00 13.25 O HETATM 7 C PCA A 1 1.086 1.386 1.540 1.00 75.52 C HETATM 8 O PCA A 1 0.423 0.989 2.498 1.00 42.33 O HETATM 0 H2 PCA A 1 1.301 -0.343 -1.261 1.00 71.34 H new HETATM 0 HA PCA A 1 1.043 2.004 -0.484 1.00 12.33 H new HETATM 0 HB2 PCA A 1 -1.361 1.283 0.569 1.00 3.33 H new HETATM 0 HB3 PCA A 1 -1.046 0.988 -1.129 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -0.747 -0.983 1.210 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -1.483 -1.278 -0.353 1.00 24.22 H new ATOM 15 N CYS A 2 2.195 2.105 1.678 1.00 32.41 N ATOM 16 CA CYS A 2 2.709 2.477 2.990 1.00 32.00 C ATOM 17 C CYS A 2 3.142 3.939 3.012 1.00 11.20 C ATOM 18 O CYS A 2 3.380 4.542 1.964 1.00 22.44 O ATOM 19 CB CYS A 2 3.887 1.579 3.373 1.00 34.12 C ATOM 20 SG CYS A 2 3.567 -0.201 3.156 1.00 62.12 S ATOM 0 H CYS A 2 2.756 2.442 0.895 1.00 32.41 H new ATOM 0 HA CYS A 2 1.907 2.344 3.716 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.753 1.857 2.772 1.00 34.12 H new ATOM 0 HB3 CYS A 2 4.149 1.766 4.414 1.00 34.12 H new ATOM 25 N ARG A 3 3.241 4.504 4.210 1.00 21.44 N ATOM 26 CA ARG A 3 3.645 5.897 4.367 1.00 45.14 C ATOM 27 C ARG A 3 4.691 6.038 5.469 1.00 20.23 C ATOM 28 O ARG A 3 4.675 5.299 6.453 1.00 23.22 O ATOM 29 CB ARG A 3 2.429 6.768 4.689 1.00 32.32 C ATOM 30 CG ARG A 3 1.648 6.300 5.906 1.00 11.41 C ATOM 31 CD ARG A 3 0.734 7.394 6.437 1.00 21.52 C ATOM 32 NE ARG A 3 -0.262 7.801 5.449 1.00 5.50 N ATOM 33 CZ ARG A 3 -1.287 8.599 5.726 1.00 63.21 C ATOM 34 NH1 ARG A 3 -1.450 9.073 6.953 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -2.152 8.924 4.774 1.00 41.23 N ATOM 0 H ARG A 3 3.047 4.020 5.086 1.00 21.44 H new ATOM 0 HA ARG A 3 4.085 6.231 3.427 1.00 45.14 H new ATOM 0 HB2 ARG A 3 2.761 7.793 4.853 1.00 32.32 H new ATOM 0 HB3 ARG A 3 1.764 6.782 3.825 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.054 5.424 5.644 1.00 11.41 H new ATOM 0 HG3 ARG A 3 2.342 5.992 6.689 1.00 11.41 H new ATOM 0 HD2 ARG A 3 0.230 7.040 7.336 1.00 21.52 H new ATOM 0 HD3 ARG A 3 1.332 8.258 6.726 1.00 21.52 H new ATOM 0 HE ARG A 3 -0.165 7.454 4.495 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -0.787 8.825 7.688 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -2.238 9.686 7.163 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -2.030 8.561 3.829 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -2.939 9.537 4.987 1.00 41.23 H new ATOM 49 N ARG A 4 5.600 6.993 5.295 1.00 21.00 N ATOM 50 CA ARG A 4 6.655 7.230 6.273 1.00 71.20 C ATOM 51 C ARG A 4 6.351 8.468 7.111 1.00 23.23 C ATOM 52 O ARG A 4 6.467 9.598 6.633 1.00 12.35 O ATOM 53 CB ARG A 4 8.003 7.396 5.570 1.00 52.12 C ATOM 54 CG ARG A 4 9.197 7.212 6.492 1.00 2.45 C ATOM 55 CD ARG A 4 10.422 7.950 5.972 1.00 74.43 C ATOM 56 NE ARG A 4 11.483 8.023 6.972 1.00 35.11 N ATOM 57 CZ ARG A 4 12.281 7.005 7.272 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.139 5.842 6.652 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.224 7.149 8.195 1.00 3.13 N ATOM 0 H ARG A 4 5.627 7.614 4.486 1.00 21.00 H new ATOM 0 HA ARG A 4 6.702 6.366 6.936 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.069 6.675 4.755 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.050 8.389 5.122 1.00 52.12 H new ATOM 0 HG2 ARG A 4 8.948 7.576 7.489 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.424 6.150 6.588 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.798 7.446 5.081 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.137 8.958 5.672 1.00 74.43 H new ATOM 0 HE ARG A 4 11.619 8.904 7.467 1.00 35.11 H new ATOM 0 HH11 ARG A 4 11.415 5.727 5.942 1.00 3.00 H new ATOM 0 HH12 ARG A 4 12.753 5.062 6.884 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.336 8.042 8.675 1.00 3.13 H new ATOM 0 HH22 ARG A 4 13.836 6.366 8.425 1.00 3.13 H new ATOM 73 N LEU A 5 5.962 8.248 8.362 1.00 74.21 N ATOM 74 CA LEU A 5 5.641 9.346 9.267 1.00 21.02 C ATOM 75 C LEU A 5 6.418 9.220 10.574 1.00 13.34 C ATOM 76 O LEU A 5 6.284 8.232 11.296 1.00 43.32 O ATOM 77 CB LEU A 5 4.138 9.373 9.555 1.00 32.32 C ATOM 78 CG LEU A 5 3.536 10.746 9.854 1.00 24.12 C ATOM 79 CD1 LEU A 5 2.038 10.741 9.593 1.00 52.03 C ATOM 80 CD2 LEU A 5 3.827 11.155 11.291 1.00 23.04 C ATOM 0 H LEU A 5 5.861 7.320 8.773 1.00 74.21 H new ATOM 0 HA LEU A 5 5.929 10.279 8.783 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.616 8.949 8.697 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.939 8.719 10.404 1.00 32.32 H new ATOM 0 HG LEU A 5 3.998 11.476 9.189 1.00 24.12 H new ATOM 0 HD11 LEU A 5 1.627 11.727 9.811 1.00 52.03 H new ATOM 0 HD12 LEU A 5 1.852 10.494 8.548 1.00 52.03 H new ATOM 0 HD13 LEU A 5 1.560 9.999 10.232 1.00 52.03 H new ATOM 0 HD21 LEU A 5 3.391 12.135 11.486 1.00 23.04 H new ATOM 0 HD22 LEU A 5 3.394 10.423 11.973 1.00 23.04 H new ATOM 0 HD23 LEU A 5 4.905 11.201 11.445 1.00 23.04 H new ATOM 92 N CYS A 6 7.230 10.229 10.872 1.00 70.23 N ATOM 93 CA CYS A 6 8.028 10.233 12.092 1.00 11.24 C ATOM 94 C CYS A 6 7.438 11.188 13.126 1.00 71.41 C ATOM 95 O CYS A 6 7.232 12.370 12.847 1.00 1.24 O ATOM 96 CB CYS A 6 9.472 10.630 11.780 1.00 44.43 C ATOM 97 SG CYS A 6 10.277 9.585 10.524 1.00 5.11 S ATOM 0 H CYS A 6 7.353 11.054 10.285 1.00 70.23 H new ATOM 0 HA CYS A 6 8.017 9.225 12.507 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.487 11.665 11.439 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.056 10.588 12.700 1.00 44.43 H new ATOM 102 N TYR A 7 7.169 10.669 14.318 1.00 72.31 N ATOM 103 CA TYR A 7 6.601 11.473 15.392 1.00 41.52 C ATOM 104 C TYR A 7 7.378 11.276 16.690 1.00 24.10 C ATOM 105 O TYR A 7 7.753 10.156 17.040 1.00 1.14 O ATOM 106 CB TYR A 7 5.129 11.112 15.605 1.00 34.42 C ATOM 107 CG TYR A 7 4.265 12.293 15.986 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.225 13.434 15.194 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.488 12.267 17.137 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.437 14.515 15.538 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.697 13.343 17.488 1.00 71.34 C ATOM 112 CZ TYR A 7 2.675 14.465 16.687 1.00 34.11 C ATOM 113 OH TYR A 7 1.888 15.539 17.032 1.00 64.40 O ATOM 0 H TYR A 7 7.336 9.693 14.565 1.00 72.31 H new ATOM 0 HA TYR A 7 6.673 12.522 15.103 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.737 10.666 14.691 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.059 10.354 16.385 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.820 13.476 14.294 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.503 11.391 17.768 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.417 15.394 14.911 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.098 13.306 18.386 1.00 71.34 H new ATOM 0 HH TYR A 7 1.415 15.343 17.867 1.00 64.40 H new ATOM 123 N LYS A 8 7.614 12.372 17.403 1.00 12.34 N ATOM 124 CA LYS A 8 8.345 12.323 18.664 1.00 43.21 C ATOM 125 C LYS A 8 9.673 11.591 18.495 1.00 54.23 C ATOM 126 O LYS A 8 10.064 10.795 19.349 1.00 12.21 O ATOM 127 CB LYS A 8 7.502 11.631 19.738 1.00 55.33 C ATOM 128 CG LYS A 8 6.059 12.104 19.777 1.00 31.14 C ATOM 129 CD LYS A 8 5.461 11.957 21.166 1.00 0.33 C ATOM 130 CE LYS A 8 4.921 10.554 21.394 1.00 62.13 C ATOM 131 NZ LYS A 8 3.542 10.395 20.855 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.309 13.306 17.129 1.00 12.34 H new ATOM 0 HA LYS A 8 8.552 13.347 18.976 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.518 10.555 19.564 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.958 11.803 20.713 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.009 13.148 19.467 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.468 11.531 19.063 1.00 31.14 H new ATOM 0 HD2 LYS A 8 6.219 12.182 21.916 1.00 0.33 H new ATOM 0 HD3 LYS A 8 4.658 12.683 21.296 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.582 9.829 20.919 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.921 10.334 22.462 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 3.210 9.425 21.030 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 2.905 11.069 21.326 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.546 10.580 19.832 1.00 4.24 H new ATOM 145 N GLN A 9 10.360 11.868 17.392 1.00 41.24 N ATOM 146 CA GLN A 9 11.644 11.236 17.114 1.00 21.41 C ATOM 147 C GLN A 9 11.484 9.728 16.951 1.00 23.11 C ATOM 148 O GLN A 9 12.352 8.955 17.357 1.00 75.51 O ATOM 149 CB GLN A 9 12.638 11.537 18.237 1.00 12.21 C ATOM 150 CG GLN A 9 12.657 12.998 18.657 1.00 43.25 C ATOM 151 CD GLN A 9 13.583 13.256 19.829 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.615 12.600 19.977 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.219 14.216 20.671 1.00 52.14 N ATOM 0 H GLN A 9 10.049 12.525 16.677 1.00 41.24 H new ATOM 0 HA GLN A 9 12.028 11.645 16.180 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.393 10.922 19.103 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.638 11.248 17.913 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.968 13.611 17.811 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.646 13.309 18.922 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.356 14.735 20.510 1.00 52.14 H new ATOM 0 HE22 GLN A 9 13.803 14.435 21.478 1.00 52.14 H new ATOM 162 N ARG A 10 10.369 9.316 16.356 1.00 40.52 N ATOM 163 CA ARG A 10 10.096 7.901 16.140 1.00 3.44 C ATOM 164 C ARG A 10 9.435 7.674 14.784 1.00 75.40 C ATOM 165 O ARG A 10 8.345 8.184 14.519 1.00 73.13 O ATOM 166 CB ARG A 10 9.199 7.358 17.255 1.00 15.33 C ATOM 167 CG ARG A 10 8.896 5.874 17.124 1.00 74.13 C ATOM 168 CD ARG A 10 8.521 5.262 18.465 1.00 12.41 C ATOM 169 NE ARG A 10 8.830 3.836 18.522 1.00 12.21 N ATOM 170 CZ ARG A 10 10.054 3.357 18.718 1.00 44.43 C ATOM 171 NH1 ARG A 10 11.076 4.186 18.877 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 10.255 2.047 18.759 1.00 23.33 N ATOM 0 H ARG A 10 9.640 9.943 16.015 1.00 40.52 H new ATOM 0 HA ARG A 10 11.046 7.367 16.154 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.679 7.539 18.217 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.261 7.913 17.258 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.080 5.729 16.416 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.766 5.358 16.718 1.00 74.13 H new ATOM 0 HD2 ARG A 10 9.054 5.780 19.262 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.456 5.410 18.646 1.00 12.41 H new ATOM 0 HE ARG A 10 8.065 3.172 18.405 1.00 12.21 H new ATOM 0 HH11 ARG A 10 10.924 5.194 18.849 1.00 55.44 H new ATOM 0 HH12 ARG A 10 12.014 3.816 19.027 1.00 55.44 H new ATOM 0 HH21 ARG A 10 9.470 1.407 18.640 1.00 23.33 H new ATOM 0 HH22 ARG A 10 11.195 1.680 18.909 1.00 23.33 H new ATOM 186 N CYS A 11 10.101 6.908 13.927 1.00 0.22 N ATOM 187 CA CYS A 11 9.581 6.615 12.598 1.00 35.35 C ATOM 188 C CYS A 11 8.943 5.229 12.557 1.00 32.42 C ATOM 189 O CYS A 11 9.506 4.259 13.066 1.00 54.35 O ATOM 190 CB CYS A 11 10.698 6.705 11.558 1.00 14.30 C ATOM 191 SG CYS A 11 11.511 8.333 11.479 1.00 34.14 S ATOM 0 H CYS A 11 11.004 6.478 14.130 1.00 0.22 H new ATOM 0 HA CYS A 11 8.816 7.355 12.364 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.449 5.946 11.780 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.286 6.468 10.577 1.00 14.30 H new ATOM 196 N VAL A 12 7.765 5.143 11.946 1.00 41.23 N ATOM 197 CA VAL A 12 7.051 3.876 11.838 1.00 45.12 C ATOM 198 C VAL A 12 6.351 3.755 10.488 1.00 54.44 C ATOM 199 O VAL A 12 5.706 4.695 10.024 1.00 43.40 O ATOM 200 CB VAL A 12 6.009 3.720 12.961 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.696 3.508 14.301 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.093 4.934 13.008 1.00 34.31 C ATOM 0 H VAL A 12 7.285 5.935 11.519 1.00 41.23 H new ATOM 0 HA VAL A 12 7.794 3.084 11.932 1.00 45.12 H new ATOM 0 HB VAL A 12 5.400 2.841 12.750 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.944 3.400 15.082 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.307 2.606 14.258 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.330 4.366 14.524 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.362 4.808 13.807 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.685 5.830 13.196 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.574 5.035 12.055 1.00 34.31 H new ATOM 212 N THR A 13 6.482 2.588 9.863 1.00 61.42 N ATOM 213 CA THR A 13 5.862 2.343 8.567 1.00 14.20 C ATOM 214 C THR A 13 4.432 1.837 8.727 1.00 44.22 C ATOM 215 O THR A 13 4.204 0.754 9.268 1.00 64.42 O ATOM 216 CB THR A 13 6.667 1.320 7.744 1.00 42.14 C ATOM 217 OG1 THR A 13 8.054 1.394 8.092 1.00 63.43 O ATOM 218 CG2 THR A 13 6.499 1.571 6.254 1.00 14.03 C ATOM 0 H THR A 13 7.012 1.799 10.234 1.00 61.42 H new ATOM 0 HA THR A 13 5.850 3.296 8.038 1.00 14.20 H new ATOM 0 HB THR A 13 6.288 0.324 7.973 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.559 0.739 7.566 1.00 63.43 H new ATOM 0 HG21 THR A 13 7.077 0.836 5.694 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.446 1.485 5.987 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.854 2.573 6.012 1.00 14.03 H new ATOM 226 N TYR A 14 3.474 2.626 8.255 1.00 34.12 N ATOM 227 CA TYR A 14 2.067 2.259 8.348 1.00 51.51 C ATOM 228 C TYR A 14 1.512 1.876 6.980 1.00 50.14 C ATOM 229 O TYR A 14 1.414 2.711 6.081 1.00 10.32 O ATOM 230 CB TYR A 14 1.253 3.414 8.934 1.00 63.22 C ATOM 231 CG TYR A 14 1.487 3.631 10.413 1.00 63.13 C ATOM 232 CD1 TYR A 14 1.740 4.901 10.918 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.458 2.565 11.304 1.00 32.11 C ATOM 234 CE1 TYR A 14 1.955 5.103 12.268 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.670 2.758 12.655 1.00 73.05 C ATOM 236 CZ TYR A 14 1.919 4.029 13.133 1.00 73.35 C ATOM 237 OH TYR A 14 2.133 4.225 14.477 1.00 14.25 O ATOM 0 H TYR A 14 3.647 3.524 7.804 1.00 34.12 H new ATOM 0 HA TYR A 14 1.987 1.395 9.008 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.500 4.330 8.397 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.193 3.222 8.767 1.00 63.22 H new ATOM 0 HD1 TYR A 14 1.769 5.744 10.244 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.266 1.569 10.934 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.150 6.096 12.644 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.641 1.919 13.334 1.00 73.05 H new ATOM 0 HH TYR A 14 2.073 3.367 14.946 1.00 14.25 H new ATOM 247 N CYS A 15 1.150 0.606 6.830 1.00 31.41 N ATOM 248 CA CYS A 15 0.605 0.109 5.573 1.00 13.53 C ATOM 249 C CYS A 15 -0.865 -0.271 5.729 1.00 21.11 C ATOM 250 O CYS A 15 -1.228 -1.027 6.630 1.00 73.25 O ATOM 251 CB CYS A 15 1.406 -1.100 5.087 1.00 32.15 C ATOM 252 SG CYS A 15 3.211 -0.847 5.093 1.00 20.50 S ATOM 0 H CYS A 15 1.225 -0.098 7.564 1.00 31.41 H new ATOM 0 HA CYS A 15 0.680 0.907 4.834 1.00 13.53 H new ATOM 0 HB2 CYS A 15 1.168 -1.957 5.717 1.00 32.15 H new ATOM 0 HB3 CYS A 15 1.088 -1.350 4.075 1.00 32.15 H new ATOM 257 N ARG A 16 -1.705 0.260 4.847 1.00 43.54 N ATOM 258 CA ARG A 16 -3.135 -0.023 4.887 1.00 30.24 C ATOM 259 C ARG A 16 -3.465 -1.274 4.080 1.00 22.21 C ATOM 260 O ARG A 16 -3.116 -1.377 2.904 1.00 42.43 O ATOM 261 CB ARG A 16 -3.927 1.169 4.347 1.00 34.34 C ATOM 262 CG ARG A 16 -3.639 1.481 2.887 1.00 63.10 C ATOM 263 CD ARG A 16 -4.281 2.792 2.461 1.00 42.02 C ATOM 264 NE ARG A 16 -3.580 3.949 3.011 1.00 32.32 N ATOM 265 CZ ARG A 16 -4.114 5.162 3.090 1.00 3.33 C ATOM 266 NH1 ARG A 16 -5.349 5.376 2.656 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -3.413 6.165 3.605 1.00 13.41 N ATOM 0 H ARG A 16 -1.420 0.889 4.096 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.416 -0.198 5.926 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -4.992 0.970 4.464 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -3.699 2.048 4.949 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -2.562 1.534 2.731 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -4.012 0.671 2.260 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -4.287 2.856 1.373 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -5.321 2.809 2.787 1.00 42.02 H new ATOM 0 HE ARG A 16 -2.628 3.818 3.353 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -5.891 4.608 2.260 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -5.757 6.309 2.718 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -2.463 6.004 3.940 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -3.824 7.097 3.665 1.00 13.41 H new ATOM 281 N GLY A 17 -4.139 -2.225 4.720 1.00 72.52 N ATOM 282 CA GLY A 17 -4.504 -3.457 4.046 1.00 45.01 C ATOM 283 C GLY A 17 -5.981 -3.521 3.713 1.00 40.42 C ATOM 284 O GLY A 17 -6.518 -2.622 3.065 1.00 30.32 O ATOM 0 H GLY A 17 -4.439 -2.164 5.693 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -3.924 -3.551 3.128 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -4.240 -4.305 4.678 1.00 45.01 H new ATOM 288 N ARG A 18 -6.642 -4.585 4.156 1.00 13.42 N ATOM 289 CA ARG A 18 -8.066 -4.763 3.899 1.00 63.30 C ATOM 290 C ARG A 18 -8.903 -4.060 4.963 1.00 71.44 C ATOM 291 O ARG A 18 -9.044 -4.553 6.081 1.00 73.55 O ATOM 292 CB ARG A 18 -8.416 -6.252 3.861 1.00 34.02 C ATOM 293 CG ARG A 18 -9.881 -6.525 3.561 1.00 12.32 C ATOM 294 CD ARG A 18 -10.156 -6.505 2.065 1.00 74.02 C ATOM 295 NE ARG A 18 -10.138 -5.148 1.524 1.00 41.45 N ATOM 296 CZ ARG A 18 -10.169 -4.875 0.225 1.00 5.32 C ATOM 297 NH1 ARG A 18 -10.219 -5.859 -0.662 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -10.150 -3.614 -0.190 1.00 71.31 N ATOM 0 H ARG A 18 -6.214 -5.338 4.695 1.00 13.42 H new ATOM 0 HA ARG A 18 -8.293 -4.318 2.930 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -7.802 -6.742 3.106 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -8.160 -6.701 4.821 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -10.163 -7.495 3.971 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -10.501 -5.777 4.056 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -9.409 -7.110 1.551 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -11.126 -6.961 1.868 1.00 74.02 H new ATOM 0 HE ARG A 18 -10.100 -4.368 2.180 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -10.234 -6.829 -0.347 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -10.243 -5.646 -1.659 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -10.112 -2.854 0.489 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -10.174 -3.405 -1.188 1.00 71.31 H new HETATM 312 N NH2 A 19 -9.454 -2.904 4.606 1.00 40.41 N TER 315 NH2 A 19