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+ -150:sc= -0.0385 (180deg=-0.611) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.473 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.411 0.587 -0.695 1.00 71.34 N HETATM 2 CA PCA A 1 1.421 1.612 -0.431 1.00 12.33 C HETATM 3 CB PCA A 1 0.867 2.855 -1.144 1.00 3.33 C HETATM 4 CG PCA A 1 -0.638 2.580 -1.072 1.00 24.22 C HETATM 5 CD PCA A 1 -0.683 1.060 -1.224 1.00 22.13 C HETATM 6 OE PCA A 1 -1.731 0.457 -1.305 1.00 13.25 O HETATM 7 C PCA A 1 1.463 1.794 1.064 1.00 75.52 C HETATM 8 O PCA A 1 0.575 1.460 1.849 1.00 42.33 O HETATM 0 H2 PCA A 1 0.342 0.423 -1.720 1.00 71.34 H new HETATM 0 HA PCA A 1 2.431 1.386 -0.774 1.00 12.33 H new HETATM 0 HB2 PCA A 1 1.143 3.780 -0.637 1.00 3.33 H new HETATM 0 HB3 PCA A 1 1.224 2.936 -2.171 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -1.070 2.910 -0.127 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -1.185 3.087 -1.867 1.00 24.22 H new ATOM 15 N CYS A 2 2.603 2.354 1.457 1.00 32.41 N ATOM 16 CA CYS A 2 2.881 2.615 2.865 1.00 32.00 C ATOM 17 C CYS A 2 3.135 4.100 3.103 1.00 11.20 C ATOM 18 O CYS A 2 3.431 4.847 2.169 1.00 22.44 O ATOM 19 CB CYS A 2 4.090 1.798 3.326 1.00 34.12 C ATOM 20 SG CYS A 2 3.891 -0.002 3.130 1.00 62.12 S ATOM 0 H CYS A 2 3.349 2.636 0.821 1.00 32.41 H new ATOM 0 HA CYS A 2 2.007 2.317 3.444 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.967 2.119 2.764 1.00 34.12 H new ATOM 0 HB3 CYS A 2 4.285 2.019 4.375 1.00 34.12 H new ATOM 25 N ARG A 3 3.020 4.521 4.358 1.00 21.44 N ATOM 26 CA ARG A 3 3.236 5.917 4.718 1.00 45.14 C ATOM 27 C ARG A 3 4.366 6.047 5.735 1.00 20.23 C ATOM 28 O ARG A 3 4.321 5.447 6.809 1.00 23.22 O ATOM 29 CB ARG A 3 1.952 6.524 5.287 1.00 32.32 C ATOM 30 CG ARG A 3 0.802 6.558 4.294 1.00 11.41 C ATOM 31 CD ARG A 3 0.822 7.831 3.462 1.00 21.52 C ATOM 32 NE ARG A 3 0.344 8.985 4.218 1.00 5.50 N ATOM 33 CZ ARG A 3 -0.928 9.172 4.549 1.00 63.21 C ATOM 34 NH1 ARG A 3 -1.846 8.284 4.194 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -1.284 10.249 5.238 1.00 41.23 N ATOM 0 H ARG A 3 2.779 3.915 5.142 1.00 21.44 H new ATOM 0 HA ARG A 3 3.517 6.459 3.815 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.647 5.952 6.163 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.159 7.539 5.625 1.00 32.32 H new ATOM 0 HG2 ARG A 3 0.862 5.691 3.636 1.00 11.41 H new ATOM 0 HG3 ARG A 3 -0.145 6.487 4.829 1.00 11.41 H new ATOM 0 HD2 ARG A 3 1.837 8.021 3.114 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.201 7.695 2.576 1.00 21.52 H new ATOM 0 HE ARG A 3 1.025 9.687 4.508 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -1.576 7.455 3.665 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -2.823 8.430 4.450 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -0.580 10.934 5.514 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -2.262 10.392 5.492 1.00 41.23 H new ATOM 49 N ARG A 4 5.380 6.833 5.388 1.00 21.00 N ATOM 50 CA ARG A 4 6.523 7.040 6.269 1.00 71.20 C ATOM 51 C ARG A 4 6.372 8.336 7.060 1.00 23.23 C ATOM 52 O ARG A 4 6.571 9.428 6.527 1.00 12.35 O ATOM 53 CB ARG A 4 7.820 7.073 5.458 1.00 52.12 C ATOM 54 CG ARG A 4 9.074 7.085 6.316 1.00 2.45 C ATOM 55 CD ARG A 4 10.261 6.488 5.576 1.00 74.43 C ATOM 56 NE ARG A 4 10.357 5.044 5.771 1.00 35.11 N ATOM 57 CZ ARG A 4 11.255 4.278 5.162 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.131 4.815 4.324 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.279 2.971 5.391 1.00 3.13 N ATOM 0 H ARG A 4 5.433 7.337 4.503 1.00 21.00 H new ATOM 0 HA ARG A 4 6.563 6.208 6.972 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.849 6.205 4.799 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.818 7.957 4.820 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.305 8.109 6.610 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.895 6.522 7.232 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.171 6.705 4.512 1.00 74.43 H new ATOM 0 HD3 ARG A 4 11.180 6.962 5.921 1.00 74.43 H new ATOM 0 HE ARG A 4 9.698 4.599 6.410 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.117 5.819 4.145 1.00 3.00 H new ATOM 0 HH12 ARG A 4 12.819 4.224 3.858 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.607 2.554 6.035 1.00 3.13 H new ATOM 0 HH22 ARG A 4 11.969 2.384 4.923 1.00 3.13 H new ATOM 73 N LEU A 5 6.019 8.207 8.334 1.00 74.21 N ATOM 74 CA LEU A 5 5.841 9.368 9.200 1.00 21.02 C ATOM 75 C LEU A 5 6.654 9.221 10.481 1.00 13.34 C ATOM 76 O LEU A 5 6.740 8.134 11.054 1.00 43.32 O ATOM 77 CB LEU A 5 4.361 9.554 9.539 1.00 32.32 C ATOM 78 CG LEU A 5 4.017 10.770 10.400 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.899 12.017 9.539 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.728 10.528 11.172 1.00 23.04 C ATOM 0 H LEU A 5 5.850 7.311 8.791 1.00 74.21 H new ATOM 0 HA LEU A 5 6.198 10.248 8.665 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.801 9.624 8.606 1.00 32.32 H new ATOM 0 HB3 LEU A 5 4.012 8.659 10.054 1.00 32.32 H new ATOM 0 HG LEU A 5 4.823 10.924 11.117 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.654 12.872 10.169 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.846 12.200 9.032 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.112 11.875 8.798 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.498 11.403 11.780 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.913 10.348 10.471 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.849 9.659 11.819 1.00 23.04 H new ATOM 92 N CYS A 6 7.247 10.323 10.930 1.00 70.23 N ATOM 93 CA CYS A 6 8.052 10.319 12.145 1.00 11.24 C ATOM 94 C CYS A 6 7.476 11.279 13.183 1.00 71.41 C ATOM 95 O CYS A 6 7.290 12.465 12.910 1.00 1.24 O ATOM 96 CB CYS A 6 9.498 10.704 11.826 1.00 44.43 C ATOM 97 SG CYS A 6 10.280 9.663 10.550 1.00 5.11 S ATOM 0 H CYS A 6 7.185 11.231 10.469 1.00 70.23 H new ATOM 0 HA CYS A 6 8.034 9.311 12.559 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.522 11.743 11.497 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.089 10.645 12.740 1.00 44.43 H new ATOM 102 N TYR A 7 7.195 10.757 14.371 1.00 72.31 N ATOM 103 CA TYR A 7 6.638 11.567 15.449 1.00 41.52 C ATOM 104 C TYR A 7 7.405 11.345 16.749 1.00 24.10 C ATOM 105 O TYR A 7 7.750 10.215 17.095 1.00 1.14 O ATOM 106 CB TYR A 7 5.159 11.233 15.653 1.00 34.42 C ATOM 107 CG TYR A 7 4.322 12.423 16.069 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.324 13.593 15.321 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.531 12.374 17.209 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.562 14.682 15.699 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.764 13.458 17.593 1.00 71.34 C ATOM 112 CZ TYR A 7 2.783 14.610 16.834 1.00 34.11 C ATOM 113 OH TYR A 7 2.021 15.691 17.212 1.00 64.40 O ATOM 0 H TYR A 7 7.343 9.777 14.613 1.00 72.31 H new ATOM 0 HA TYR A 7 6.732 12.616 15.168 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.757 10.822 14.727 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.072 10.455 16.411 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.931 13.653 14.430 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.515 11.474 17.806 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.577 15.586 15.108 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.153 13.403 18.482 1.00 71.34 H new ATOM 0 HH TYR A 7 1.531 15.475 18.033 1.00 64.40 H new ATOM 123 N LYS A 8 7.668 12.432 17.466 1.00 12.34 N ATOM 124 CA LYS A 8 8.392 12.360 18.729 1.00 43.21 C ATOM 125 C LYS A 8 9.699 11.592 18.563 1.00 54.23 C ATOM 126 O LYS A 8 10.064 10.781 19.414 1.00 12.21 O ATOM 127 CB LYS A 8 7.527 11.690 19.799 1.00 55.33 C ATOM 128 CG LYS A 8 6.356 12.544 20.256 1.00 31.14 C ATOM 129 CD LYS A 8 5.219 11.689 20.792 1.00 0.33 C ATOM 130 CE LYS A 8 5.541 11.136 22.172 1.00 62.13 C ATOM 131 NZ LYS A 8 6.287 9.849 22.093 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.390 13.375 17.193 1.00 12.34 H new ATOM 0 HA LYS A 8 8.626 13.377 19.044 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.147 10.746 19.409 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.150 11.451 20.661 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.689 13.236 21.030 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.997 13.147 19.422 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.307 12.284 20.841 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.026 10.865 20.105 1.00 0.33 H new ATOM 0 HE2 LYS A 8 6.132 11.865 22.727 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.616 10.986 22.728 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.060 9.265 22.923 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 6.014 9.342 21.227 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 7.309 10.041 22.074 1.00 4.24 H new ATOM 145 N GLN A 9 10.399 11.853 17.465 1.00 41.24 N ATOM 146 CA GLN A 9 11.667 11.187 17.190 1.00 21.41 C ATOM 147 C GLN A 9 11.465 9.684 17.022 1.00 23.11 C ATOM 148 O GLN A 9 12.311 8.885 17.428 1.00 75.51 O ATOM 149 CB GLN A 9 12.665 11.457 18.318 1.00 12.21 C ATOM 150 CG GLN A 9 12.713 12.913 18.751 1.00 43.25 C ATOM 151 CD GLN A 9 13.985 13.257 19.500 1.00 4.43 C ATOM 152 OE1 GLN A 9 15.082 13.202 18.943 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.846 13.615 20.772 1.00 52.14 N ATOM 0 H GLN A 9 10.110 12.521 16.751 1.00 41.24 H new ATOM 0 HA GLN A 9 12.066 11.589 16.259 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.405 10.839 19.178 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.659 11.150 17.994 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.629 13.552 17.872 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.853 13.128 19.385 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.918 13.647 21.194 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.667 13.858 21.326 1.00 52.14 H new ATOM 162 N ARG A 10 10.343 9.306 16.421 1.00 40.52 N ATOM 163 CA ARG A 10 10.030 7.899 16.201 1.00 3.44 C ATOM 164 C ARG A 10 9.367 7.695 14.842 1.00 75.40 C ATOM 165 O ARG A 10 8.292 8.234 14.576 1.00 73.13 O ATOM 166 CB ARG A 10 9.114 7.378 17.310 1.00 15.33 C ATOM 167 CG ARG A 10 8.789 5.899 17.187 1.00 74.13 C ATOM 168 CD ARG A 10 8.122 5.369 18.446 1.00 12.41 C ATOM 169 NE ARG A 10 9.096 4.883 19.419 1.00 12.21 N ATOM 170 CZ ARG A 10 8.786 4.555 20.669 1.00 44.43 C ATOM 171 NH1 ARG A 10 7.535 4.659 21.094 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 9.730 4.122 21.496 1.00 23.33 N ATOM 0 H ARG A 10 9.635 9.954 16.077 1.00 40.52 H new ATOM 0 HA ARG A 10 10.965 7.339 16.218 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.587 7.558 18.275 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.185 7.948 17.300 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.133 5.739 16.331 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.704 5.339 16.995 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.522 6.159 18.898 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.440 4.561 18.182 1.00 12.41 H new ATOM 0 HE ARG A 10 10.068 4.790 19.123 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.807 4.991 20.461 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.300 4.407 22.054 1.00 55.44 H new ATOM 0 HH21 ARG A 10 10.694 4.041 21.172 1.00 23.33 H new ATOM 0 HH22 ARG A 10 9.491 3.870 22.455 1.00 23.33 H new ATOM 186 N CYS A 11 10.016 6.914 13.984 1.00 0.22 N ATOM 187 CA CYS A 11 9.492 6.640 12.652 1.00 35.35 C ATOM 188 C CYS A 11 8.877 5.244 12.586 1.00 32.42 C ATOM 189 O CYS A 11 9.443 4.279 13.101 1.00 54.35 O ATOM 190 CB CYS A 11 10.600 6.770 11.607 1.00 14.30 C ATOM 191 SG CYS A 11 11.487 8.361 11.659 1.00 34.14 S ATOM 0 H CYS A 11 10.906 6.460 14.188 1.00 0.22 H new ATOM 0 HA CYS A 11 8.713 7.372 12.438 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.317 5.962 11.750 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.167 6.640 10.615 1.00 14.30 H new ATOM 196 N VAL A 12 7.715 5.144 11.950 1.00 41.23 N ATOM 197 CA VAL A 12 7.024 3.868 11.815 1.00 45.12 C ATOM 198 C VAL A 12 6.388 3.730 10.435 1.00 54.44 C ATOM 199 O VAL A 12 5.805 4.678 9.909 1.00 43.40 O ATOM 200 CB VAL A 12 5.932 3.704 12.889 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.559 3.480 14.257 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.015 4.918 12.905 1.00 34.31 C ATOM 0 H VAL A 12 7.232 5.932 11.520 1.00 41.23 H new ATOM 0 HA VAL A 12 7.773 3.088 11.947 1.00 45.12 H new ATOM 0 HB VAL A 12 5.332 2.828 12.643 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.773 3.366 15.003 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.170 2.578 14.234 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.184 4.335 14.515 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.249 4.786 13.669 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.598 5.812 13.127 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.539 5.028 11.930 1.00 34.31 H new ATOM 212 N THR A 13 6.504 2.540 9.853 1.00 61.42 N ATOM 213 CA THR A 13 5.943 2.276 8.534 1.00 14.20 C ATOM 214 C THR A 13 4.481 1.854 8.634 1.00 44.22 C ATOM 215 O THR A 13 4.160 0.830 9.237 1.00 64.42 O ATOM 216 CB THR A 13 6.732 1.180 7.796 1.00 42.14 C ATOM 217 OG1 THR A 13 8.105 1.206 8.204 1.00 63.43 O ATOM 218 CG2 THR A 13 6.642 1.369 6.289 1.00 14.03 C ATOM 0 H THR A 13 6.982 1.744 10.275 1.00 61.42 H new ATOM 0 HA THR A 13 6.013 3.205 7.969 1.00 14.20 H new ATOM 0 HB THR A 13 6.295 0.215 8.051 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.600 0.505 7.731 1.00 63.43 H new ATOM 0 HG21 THR A 13 7.207 0.582 5.789 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.599 1.320 5.978 1.00 14.03 H new ATOM 0 HG23 THR A 13 7.055 2.341 6.019 1.00 14.03 H new ATOM 226 N TYR A 14 3.599 2.649 8.038 1.00 34.12 N ATOM 227 CA TYR A 14 2.170 2.358 8.061 1.00 51.51 C ATOM 228 C TYR A 14 1.705 1.804 6.718 1.00 50.14 C ATOM 229 O TYR A 14 1.709 2.507 5.707 1.00 10.32 O ATOM 230 CB TYR A 14 1.377 3.620 8.406 1.00 63.22 C ATOM 231 CG TYR A 14 1.540 4.062 9.843 1.00 63.13 C ATOM 232 CD1 TYR A 14 1.778 5.395 10.157 1.00 72.43 C ATOM 233 CD2 TYR A 14 1.456 3.149 10.887 1.00 32.11 C ATOM 234 CE1 TYR A 14 1.927 5.804 11.467 1.00 4.53 C ATOM 235 CE2 TYR A 14 1.602 3.550 12.200 1.00 73.05 C ATOM 236 CZ TYR A 14 1.839 4.878 12.486 1.00 73.35 C ATOM 237 OH TYR A 14 1.987 5.280 13.793 1.00 14.25 O ATOM 0 H TYR A 14 3.848 3.500 7.533 1.00 34.12 H new ATOM 0 HA TYR A 14 1.991 1.603 8.827 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.693 4.429 7.747 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.320 3.441 8.207 1.00 63.22 H new ATOM 0 HD1 TYR A 14 1.848 6.123 9.362 1.00 72.43 H new ATOM 0 HD2 TYR A 14 1.273 2.107 10.668 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.112 6.844 11.693 1.00 4.53 H new ATOM 0 HE2 TYR A 14 1.531 2.827 12.999 1.00 73.05 H new ATOM 0 HH TYR A 14 1.896 4.505 14.386 1.00 14.25 H new ATOM 247 N CYS A 15 1.304 0.537 6.716 1.00 31.41 N ATOM 248 CA CYS A 15 0.836 -0.115 5.498 1.00 13.53 C ATOM 249 C CYS A 15 -0.558 -0.702 5.698 1.00 21.11 C ATOM 250 O CYS A 15 -0.791 -1.476 6.626 1.00 73.25 O ATOM 251 CB CYS A 15 1.809 -1.218 5.077 1.00 32.15 C ATOM 252 SG CYS A 15 3.547 -0.678 4.981 1.00 20.50 S ATOM 0 H CYS A 15 1.294 -0.059 7.544 1.00 31.41 H new ATOM 0 HA CYS A 15 0.787 0.636 4.710 1.00 13.53 H new ATOM 0 HB2 CYS A 15 1.735 -2.043 5.785 1.00 32.15 H new ATOM 0 HB3 CYS A 15 1.505 -1.604 4.104 1.00 32.15 H new ATOM 257 N ARG A 16 -1.482 -0.328 4.820 1.00 43.54 N ATOM 258 CA ARG A 16 -2.855 -0.816 4.899 1.00 30.24 C ATOM 259 C ARG A 16 -3.001 -2.148 4.170 1.00 22.21 C ATOM 260 O ARG A 16 -2.658 -2.264 2.993 1.00 42.43 O ATOM 261 CB ARG A 16 -3.819 0.212 4.305 1.00 34.34 C ATOM 262 CG ARG A 16 -3.582 0.489 2.830 1.00 63.10 C ATOM 263 CD ARG A 16 -4.434 1.647 2.336 1.00 42.02 C ATOM 264 NE ARG A 16 -4.124 2.892 3.035 1.00 32.32 N ATOM 265 CZ ARG A 16 -4.891 3.975 2.982 1.00 3.33 C ATOM 266 NH1 ARG A 16 -6.008 3.967 2.267 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -4.541 5.070 3.645 1.00 13.41 N ATOM 0 H ARG A 16 -1.306 0.311 4.045 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.100 -0.968 5.950 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -4.841 -0.141 4.440 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -3.728 1.146 4.860 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -2.528 0.715 2.666 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -3.810 -0.405 2.250 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -4.276 1.783 1.266 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -5.488 1.406 2.474 1.00 42.02 H new ATOM 0 HE ARG A 16 -3.272 2.932 3.594 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -6.280 3.127 1.756 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -6.595 4.800 2.228 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -3.682 5.080 4.196 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -5.130 5.901 3.604 1.00 13.41 H new ATOM 281 N GLY A 17 -3.512 -3.151 4.877 1.00 72.52 N ATOM 282 CA GLY A 17 -3.694 -4.462 4.280 1.00 45.01 C ATOM 283 C GLY A 17 -5.054 -4.618 3.628 1.00 40.42 C ATOM 284 O GLY A 17 -5.943 -3.789 3.826 1.00 30.32 O ATOM 0 H GLY A 17 -3.803 -3.080 5.852 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -2.916 -4.630 3.535 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -3.572 -5.227 5.047 1.00 45.01 H new ATOM 288 N ARG A 18 -5.216 -5.682 2.848 1.00 13.42 N ATOM 289 CA ARG A 18 -6.476 -5.942 2.163 1.00 63.30 C ATOM 290 C ARG A 18 -7.089 -7.257 2.634 1.00 71.44 C ATOM 291 O ARG A 18 -6.448 -8.035 3.340 1.00 73.55 O ATOM 292 CB ARG A 18 -6.259 -5.982 0.649 1.00 34.02 C ATOM 293 CG ARG A 18 -5.151 -6.928 0.217 1.00 12.32 C ATOM 294 CD ARG A 18 -5.029 -6.988 -1.298 1.00 74.02 C ATOM 295 NE ARG A 18 -6.292 -7.353 -1.934 1.00 41.45 N ATOM 296 CZ ARG A 18 -6.514 -7.250 -3.239 1.00 5.32 C ATOM 297 NH1 ARG A 18 -5.561 -6.796 -4.044 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -7.689 -7.602 -3.744 1.00 71.31 N ATOM 0 H ARG A 18 -4.490 -6.378 2.675 1.00 13.42 H new ATOM 0 HA ARG A 18 -7.165 -5.133 2.403 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -7.189 -6.280 0.165 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -6.025 -4.977 0.297 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -4.204 -6.601 0.647 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -5.351 -7.926 0.607 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -4.700 -6.019 -1.674 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -4.262 -7.713 -1.572 1.00 74.02 H new ATOM 0 HE ARG A 18 -7.045 -7.706 -1.343 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -4.655 -6.525 -3.660 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -5.734 -6.718 -5.046 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -8.424 -7.952 -3.130 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -7.858 -7.522 -4.747 1.00 71.31 H new HETATM 312 N NH2 A 19 -8.335 -7.499 2.239 1.00 40.41 N TER 315 NH2 A 19