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+ -143:sc= -0.349 (180deg=-1.97!) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.834 -0.516 -0.385 1.00 71.34 N HETATM 2 CA PCA A 1 1.371 0.859 -0.198 1.00 12.33 C HETATM 3 CB PCA A 1 -0.086 0.818 -0.681 1.00 3.33 C HETATM 4 CG PCA A 1 -0.447 -0.642 -0.382 1.00 24.22 C HETATM 5 CD PCA A 1 0.875 -1.351 -0.673 1.00 22.13 C HETATM 6 OE PCA A 1 0.973 -2.559 -0.634 1.00 13.25 O HETATM 7 C PCA A 1 1.465 1.142 1.279 1.00 75.52 C HETATM 8 O PCA A 1 0.698 0.708 2.139 1.00 42.33 O HETATM 0 H2 PCA A 1 1.789 -0.763 -1.394 1.00 71.34 H new HETATM 0 HA PCA A 1 1.933 1.627 -0.729 1.00 12.33 H new HETATM 0 HB2 PCA A 1 -0.721 1.520 -0.140 1.00 3.33 H new HETATM 0 HB3 PCA A 1 -0.177 1.058 -1.740 1.00 3.33 H new HETATM 0 HG2 PCA A 1 -0.768 -0.782 0.650 1.00 24.22 H new HETATM 0 HG3 PCA A 1 -1.255 -1.003 -1.019 1.00 24.22 H new ATOM 15 N CYS A 2 2.504 1.921 1.564 1.00 32.41 N ATOM 16 CA CYS A 2 2.811 2.318 2.932 1.00 32.00 C ATOM 17 C CYS A 2 3.287 3.767 2.984 1.00 11.20 C ATOM 18 O CYS A 2 3.744 4.317 1.982 1.00 22.44 O ATOM 19 CB CYS A 2 3.879 1.397 3.525 1.00 34.12 C ATOM 20 SG CYS A 2 3.433 -0.369 3.505 1.00 62.12 S ATOM 0 H CYS A 2 3.148 2.290 0.864 1.00 32.41 H new ATOM 0 HA CYS A 2 1.899 2.232 3.522 1.00 32.00 H new ATOM 0 HB2 CYS A 2 4.808 1.532 2.971 1.00 34.12 H new ATOM 0 HB3 CYS A 2 4.074 1.700 4.554 1.00 34.12 H new ATOM 25 N ARG A 3 3.177 4.379 4.159 1.00 21.44 N ATOM 26 CA ARG A 3 3.595 5.763 4.342 1.00 45.14 C ATOM 27 C ARG A 3 4.696 5.864 5.393 1.00 20.23 C ATOM 28 O ARG A 3 4.847 4.980 6.236 1.00 23.22 O ATOM 29 CB ARG A 3 2.402 6.629 4.752 1.00 32.32 C ATOM 30 CG ARG A 3 1.787 6.225 6.082 1.00 11.41 C ATOM 31 CD ARG A 3 0.765 7.248 6.556 1.00 21.52 C ATOM 32 NE ARG A 3 1.395 8.498 6.971 1.00 5.50 N ATOM 33 CZ ARG A 3 0.796 9.405 7.735 1.00 63.21 C ATOM 34 NH1 ARG A 3 -0.441 9.201 8.165 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 1.435 10.519 8.070 1.00 41.23 N ATOM 0 H ARG A 3 2.802 3.937 4.998 1.00 21.44 H new ATOM 0 HA ARG A 3 3.989 6.126 3.393 1.00 45.14 H new ATOM 0 HB2 ARG A 3 2.722 7.670 4.810 1.00 32.32 H new ATOM 0 HB3 ARG A 3 1.639 6.573 3.976 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.309 5.251 5.982 1.00 11.41 H new ATOM 0 HG3 ARG A 3 2.572 6.120 6.830 1.00 11.41 H new ATOM 0 HD2 ARG A 3 0.054 7.449 5.754 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.197 6.834 7.389 1.00 21.52 H new ATOM 0 HE ARG A 3 2.347 8.685 6.657 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -0.935 8.346 7.909 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -0.899 9.899 8.751 1.00 11.31 H new ATOM 0 HH21 ARG A 3 2.387 10.680 7.741 1.00 41.23 H new ATOM 0 HH22 ARG A 3 0.974 11.215 8.657 1.00 41.23 H new ATOM 49 N ARG A 4 5.463 6.947 5.336 1.00 21.00 N ATOM 50 CA ARG A 4 6.552 7.163 6.283 1.00 71.20 C ATOM 51 C ARG A 4 6.303 8.414 7.121 1.00 23.23 C ATOM 52 O ARG A 4 6.424 9.537 6.630 1.00 12.35 O ATOM 53 CB ARG A 4 7.883 7.290 5.540 1.00 52.12 C ATOM 54 CG ARG A 4 9.084 6.858 6.367 1.00 2.45 C ATOM 55 CD ARG A 4 10.305 6.621 5.493 1.00 74.43 C ATOM 56 NE ARG A 4 11.491 6.300 6.283 1.00 35.11 N ATOM 57 CZ ARG A 4 12.693 6.099 5.755 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.869 6.186 4.444 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.723 5.810 6.542 1.00 3.13 N ATOM 0 H ARG A 4 5.351 7.689 4.645 1.00 21.00 H new ATOM 0 HA ARG A 4 6.597 6.303 6.951 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.842 6.688 4.632 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.019 8.326 5.230 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.310 7.623 7.110 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.843 5.946 6.912 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.101 5.806 4.799 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.499 7.510 4.893 1.00 74.43 H new ATOM 0 HE ARG A 4 11.391 6.226 7.295 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.080 6.408 3.837 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.794 6.031 4.042 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.591 5.743 7.551 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.646 5.655 6.137 1.00 3.13 H new ATOM 73 N LEU A 5 5.955 8.213 8.387 1.00 74.21 N ATOM 74 CA LEU A 5 5.690 9.324 9.294 1.00 21.02 C ATOM 75 C LEU A 5 6.506 9.189 10.574 1.00 13.34 C ATOM 76 O LEU A 5 6.523 8.131 11.205 1.00 43.32 O ATOM 77 CB LEU A 5 4.199 9.387 9.631 1.00 32.32 C ATOM 78 CG LEU A 5 3.782 10.466 10.631 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.571 11.796 9.923 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.519 10.048 11.371 1.00 23.04 C ATOM 0 H LEU A 5 5.850 7.290 8.809 1.00 74.21 H new ATOM 0 HA LEU A 5 5.984 10.247 8.794 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.644 9.543 8.706 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.895 8.417 10.025 1.00 32.32 H new ATOM 0 HG LEU A 5 4.583 10.588 11.360 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.275 12.552 10.650 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.499 12.102 9.439 1.00 52.03 H new ATOM 0 HD13 LEU A 5 2.788 11.688 9.172 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.237 10.828 12.078 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.711 9.898 10.655 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.704 9.119 11.910 1.00 23.04 H new ATOM 92 N CYS A 6 7.183 10.268 10.954 1.00 70.23 N ATOM 93 CA CYS A 6 8.001 10.272 12.161 1.00 11.24 C ATOM 94 C CYS A 6 7.412 11.205 13.215 1.00 71.41 C ATOM 95 O CYS A 6 7.194 12.389 12.959 1.00 1.24 O ATOM 96 CB CYS A 6 9.433 10.697 11.830 1.00 44.43 C ATOM 97 SG CYS A 6 10.235 9.678 10.550 1.00 5.11 S ATOM 0 H CYS A 6 7.181 11.151 10.443 1.00 70.23 H new ATOM 0 HA CYS A 6 8.014 9.260 12.565 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.425 11.736 11.500 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.032 10.656 12.740 1.00 44.43 H new ATOM 102 N TYR A 7 7.158 10.663 14.401 1.00 72.31 N ATOM 103 CA TYR A 7 6.592 11.446 15.494 1.00 41.52 C ATOM 104 C TYR A 7 7.389 11.244 16.779 1.00 24.10 C ATOM 105 O TYR A 7 7.787 10.125 17.106 1.00 1.14 O ATOM 106 CB TYR A 7 5.129 11.060 15.721 1.00 34.42 C ATOM 107 CG TYR A 7 4.263 12.213 16.176 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.217 13.401 15.457 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.490 12.113 17.328 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.428 14.457 15.871 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.697 13.164 17.747 1.00 71.34 C ATOM 112 CZ TYR A 7 2.669 14.334 17.016 1.00 34.11 C ATOM 113 OH TYR A 7 1.881 15.382 17.431 1.00 64.40 O ATOM 0 H TYR A 7 7.335 9.685 14.630 1.00 72.31 H new ATOM 0 HA TYR A 7 6.644 12.499 15.218 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.721 10.653 14.796 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.083 10.266 16.466 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.808 13.501 14.559 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.510 11.200 17.904 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.406 15.374 15.301 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.101 13.070 18.643 1.00 71.34 H new ATOM 0 HH TYR A 7 1.410 15.132 18.253 1.00 64.40 H new ATOM 123 N LYS A 8 7.617 12.333 17.503 1.00 12.34 N ATOM 124 CA LYS A 8 8.365 12.278 18.754 1.00 43.21 C ATOM 125 C LYS A 8 9.700 11.569 18.559 1.00 54.23 C ATOM 126 O LYS A 8 10.114 10.766 19.396 1.00 12.21 O ATOM 127 CB LYS A 8 7.546 11.561 19.830 1.00 55.33 C ATOM 128 CG LYS A 8 6.105 12.034 19.914 1.00 31.14 C ATOM 129 CD LYS A 8 5.331 11.276 20.980 1.00 0.33 C ATOM 130 CE LYS A 8 5.537 11.888 22.358 1.00 62.13 C ATOM 131 NZ LYS A 8 6.801 11.418 22.990 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.295 13.266 17.246 1.00 12.34 H new ATOM 0 HA LYS A 8 8.561 13.301 19.077 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.557 10.490 19.629 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.025 11.709 20.798 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.084 13.101 20.137 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.620 11.901 18.947 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.269 11.281 20.733 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.651 10.234 20.992 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.555 12.975 22.274 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.693 11.632 22.999 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.653 11.295 24.012 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 7.083 10.510 22.569 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 7.551 12.121 22.831 1.00 4.24 H new ATOM 145 N GLN A 9 10.369 11.871 17.451 1.00 41.24 N ATOM 146 CA GLN A 9 11.659 11.262 17.148 1.00 21.41 C ATOM 147 C GLN A 9 11.520 9.753 16.967 1.00 23.11 C ATOM 148 O GLN A 9 12.405 8.988 17.348 1.00 75.51 O ATOM 149 CB GLN A 9 12.663 11.562 18.262 1.00 12.21 C ATOM 150 CG GLN A 9 12.701 13.026 18.670 1.00 43.25 C ATOM 151 CD GLN A 9 13.562 13.270 19.892 1.00 4.43 C ATOM 152 OE1 GLN A 9 13.969 12.331 20.578 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.848 14.537 20.172 1.00 52.14 N ATOM 0 H GLN A 9 10.039 12.533 16.749 1.00 41.24 H new ATOM 0 HA GLN A 9 12.024 11.690 16.214 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.416 10.957 19.134 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.657 11.259 17.935 1.00 12.21 H new ATOM 0 HG2 GLN A 9 13.080 13.621 17.839 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.686 13.369 18.871 1.00 43.25 H new ATOM 0 HE21 GLN A 9 13.490 15.284 19.577 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.425 14.762 20.982 1.00 52.14 H new ATOM 162 N ARG A 10 10.402 9.335 16.380 1.00 40.52 N ATOM 163 CA ARG A 10 10.147 7.918 16.150 1.00 3.44 C ATOM 164 C ARG A 10 9.467 7.701 14.801 1.00 75.40 C ATOM 165 O ARG A 10 8.366 8.197 14.562 1.00 73.13 O ATOM 166 CB ARG A 10 9.276 7.346 17.269 1.00 15.33 C ATOM 167 CG ARG A 10 9.192 5.828 17.261 1.00 74.13 C ATOM 168 CD ARG A 10 8.078 5.327 18.168 1.00 12.41 C ATOM 169 NE ARG A 10 8.499 5.253 19.563 1.00 12.21 N ATOM 170 CZ ARG A 10 9.376 4.366 20.021 1.00 44.43 C ATOM 171 NH1 ARG A 10 9.921 3.482 19.197 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 9.708 4.363 21.306 1.00 23.33 N ATOM 0 H ARG A 10 9.661 9.956 16.056 1.00 40.52 H new ATOM 0 HA ARG A 10 11.105 7.398 16.144 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.672 7.674 18.230 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.270 7.757 17.181 1.00 15.33 H new ATOM 0 HG2 ARG A 10 9.020 5.477 16.243 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.144 5.408 17.586 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.217 5.990 18.084 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.755 4.341 17.834 1.00 12.41 H new ATOM 0 HE ARG A 10 8.098 5.919 20.223 1.00 12.21 H new ATOM 0 HH11 ARG A 10 9.667 3.482 18.209 1.00 55.44 H new ATOM 0 HH12 ARG A 10 10.594 2.802 19.551 1.00 55.44 H new ATOM 0 HH21 ARG A 10 9.290 5.042 21.942 1.00 23.33 H new ATOM 0 HH22 ARG A 10 10.381 3.682 21.657 1.00 23.33 H new ATOM 186 N CYS A 11 10.131 6.958 13.922 1.00 0.22 N ATOM 187 CA CYS A 11 9.593 6.675 12.597 1.00 35.35 C ATOM 188 C CYS A 11 8.960 5.288 12.551 1.00 32.42 C ATOM 189 O CYS A 11 9.511 4.325 13.086 1.00 54.35 O ATOM 190 CB CYS A 11 10.696 6.780 11.542 1.00 14.30 C ATOM 191 SG CYS A 11 11.497 8.415 11.464 1.00 34.14 S ATOM 0 H CYS A 11 11.044 6.541 14.104 1.00 0.22 H new ATOM 0 HA CYS A 11 8.821 7.414 12.381 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.455 6.025 11.749 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.273 6.548 10.565 1.00 14.30 H new ATOM 196 N VAL A 12 7.800 5.193 11.908 1.00 41.23 N ATOM 197 CA VAL A 12 7.093 3.924 11.791 1.00 45.12 C ATOM 198 C VAL A 12 6.380 3.814 10.448 1.00 54.44 C ATOM 199 O VAL A 12 5.793 4.782 9.963 1.00 43.40 O ATOM 200 CB VAL A 12 6.063 3.747 12.922 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.763 3.436 14.237 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.197 4.991 13.053 1.00 34.31 C ATOM 0 H VAL A 12 7.331 5.980 11.460 1.00 41.23 H new ATOM 0 HA VAL A 12 7.843 3.137 11.867 1.00 45.12 H new ATOM 0 HB VAL A 12 5.416 2.906 12.673 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.020 3.314 15.025 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.337 2.515 14.135 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.434 4.255 14.495 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.475 4.849 13.857 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.827 5.851 13.280 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.668 5.166 12.116 1.00 34.31 H new ATOM 212 N THR A 13 6.433 2.628 9.850 1.00 61.42 N ATOM 213 CA THR A 13 5.791 2.391 8.562 1.00 14.20 C ATOM 214 C THR A 13 4.340 1.965 8.741 1.00 44.22 C ATOM 215 O THR A 13 4.054 0.954 9.382 1.00 64.42 O ATOM 216 CB THR A 13 6.536 1.312 7.755 1.00 42.14 C ATOM 217 OG1 THR A 13 7.933 1.342 8.067 1.00 63.43 O ATOM 218 CG2 THR A 13 6.341 1.522 6.261 1.00 14.03 C ATOM 0 H THR A 13 6.914 1.816 10.237 1.00 61.42 H new ATOM 0 HA THR A 13 5.824 3.332 8.014 1.00 14.20 H new ATOM 0 HB THR A 13 6.125 0.340 8.026 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.398 0.651 7.550 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.877 0.748 5.712 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.279 1.468 6.022 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.728 2.501 5.978 1.00 14.03 H new ATOM 226 N TYR A 14 3.425 2.742 8.172 1.00 34.12 N ATOM 227 CA TYR A 14 2.001 2.446 8.269 1.00 51.51 C ATOM 228 C TYR A 14 1.465 1.905 6.947 1.00 50.14 C ATOM 229 O TYR A 14 1.557 2.563 5.910 1.00 10.32 O ATOM 230 CB TYR A 14 1.224 3.700 8.673 1.00 63.22 C ATOM 231 CG TYR A 14 1.373 4.061 10.134 1.00 63.13 C ATOM 232 CD1 TYR A 14 2.130 5.158 10.526 1.00 72.43 C ATOM 233 CD2 TYR A 14 0.755 3.304 11.123 1.00 32.11 C ATOM 234 CE1 TYR A 14 2.269 5.490 11.859 1.00 4.53 C ATOM 235 CE2 TYR A 14 0.887 3.631 12.459 1.00 73.05 C ATOM 236 CZ TYR A 14 1.645 4.724 12.822 1.00 73.35 C ATOM 237 OH TYR A 14 1.780 5.052 14.152 1.00 14.25 O ATOM 0 H TYR A 14 3.645 3.583 7.638 1.00 34.12 H new ATOM 0 HA TYR A 14 1.866 1.681 9.034 1.00 51.51 H new ATOM 0 HB2 TYR A 14 1.562 4.538 8.064 1.00 63.22 H new ATOM 0 HB3 TYR A 14 0.168 3.550 8.450 1.00 63.22 H new ATOM 0 HD1 TYR A 14 2.618 5.762 9.775 1.00 72.43 H new ATOM 0 HD2 TYR A 14 0.162 2.446 10.842 1.00 32.11 H new ATOM 0 HE1 TYR A 14 2.863 6.345 12.146 1.00 4.53 H new ATOM 0 HE2 TYR A 14 0.399 3.034 13.215 1.00 73.05 H new ATOM 0 HH TYR A 14 1.277 4.413 14.699 1.00 14.25 H new ATOM 247 N CYS A 15 0.902 0.702 6.993 1.00 31.41 N ATOM 248 CA CYS A 15 0.351 0.071 5.800 1.00 13.53 C ATOM 249 C CYS A 15 -1.117 -0.297 6.009 1.00 21.11 C ATOM 250 O CYS A 15 -1.464 -0.983 6.971 1.00 73.25 O ATOM 251 CB CYS A 15 1.154 -1.180 5.441 1.00 32.15 C ATOM 252 SG CYS A 15 2.955 -0.911 5.371 1.00 20.50 S ATOM 0 H CYS A 15 0.816 0.145 7.843 1.00 31.41 H new ATOM 0 HA CYS A 15 0.417 0.785 4.979 1.00 13.53 H new ATOM 0 HB2 CYS A 15 0.942 -1.958 6.174 1.00 32.15 H new ATOM 0 HB3 CYS A 15 0.815 -1.552 4.474 1.00 32.15 H new ATOM 257 N ARG A 16 -1.971 0.165 5.102 1.00 43.54 N ATOM 258 CA ARG A 16 -3.400 -0.115 5.187 1.00 30.24 C ATOM 259 C ARG A 16 -3.699 -1.550 4.766 1.00 22.21 C ATOM 260 O ARG A 16 -3.330 -1.977 3.673 1.00 42.43 O ATOM 261 CB ARG A 16 -4.185 0.861 4.307 1.00 34.34 C ATOM 262 CG ARG A 16 -4.194 2.285 4.836 1.00 63.10 C ATOM 263 CD ARG A 16 -5.358 2.520 5.786 1.00 42.02 C ATOM 264 NE ARG A 16 -6.642 2.516 5.088 1.00 32.32 N ATOM 265 CZ ARG A 16 -7.815 2.586 5.708 1.00 3.33 C ATOM 266 NH1 ARG A 16 -7.866 2.667 7.030 1.00 51.40 N1+ ATOM 267 NH2 ARG A 16 -8.940 2.577 5.004 1.00 13.41 N ATOM 0 H ARG A 16 -1.699 0.734 4.300 1.00 43.54 H new ATOM 0 HA ARG A 16 -3.709 0.012 6.225 1.00 30.24 H new ATOM 0 HB2 ARG A 16 -3.757 0.858 3.304 1.00 34.34 H new ATOM 0 HB3 ARG A 16 -5.213 0.509 4.216 1.00 34.34 H new ATOM 0 HG2 ARG A 16 -3.256 2.488 5.352 1.00 63.10 H new ATOM 0 HG3 ARG A 16 -4.257 2.984 4.002 1.00 63.10 H new ATOM 0 HD2 ARG A 16 -5.361 1.747 6.555 1.00 42.02 H new ATOM 0 HD3 ARG A 16 -5.224 3.475 6.294 1.00 42.02 H new ATOM 0 HE ARG A 16 -6.637 2.456 4.070 1.00 32.32 H new ATOM 0 HH11 ARG A 16 -7.003 2.676 7.574 1.00 51.40 H new ATOM 0 HH12 ARG A 16 -8.768 2.721 7.503 1.00 51.40 H new ATOM 0 HH21 ARG A 16 -8.904 2.516 3.986 1.00 13.41 H new ATOM 0 HH22 ARG A 16 -9.840 2.631 5.481 1.00 13.41 H new ATOM 281 N GLY A 17 -4.371 -2.291 5.643 1.00 72.52 N ATOM 282 CA GLY A 17 -4.708 -3.670 5.343 1.00 45.01 C ATOM 283 C GLY A 17 -6.177 -3.970 5.566 1.00 40.42 C ATOM 284 O GLY A 17 -6.525 -4.886 6.310 1.00 30.32 O ATOM 0 H GLY A 17 -4.687 -1.961 6.555 1.00 72.52 H new ATOM 0 HA2 GLY A 17 -4.449 -3.887 4.306 1.00 45.01 H new ATOM 0 HA3 GLY A 17 -4.107 -4.332 5.966 1.00 45.01 H new ATOM 288 N ARG A 18 -7.041 -3.194 4.921 1.00 13.42 N ATOM 289 CA ARG A 18 -8.481 -3.379 5.054 1.00 63.30 C ATOM 290 C ARG A 18 -9.205 -2.953 3.780 1.00 71.44 C ATOM 291 O ARG A 18 -8.954 -1.875 3.243 1.00 73.55 O ATOM 292 CB ARG A 18 -9.012 -2.579 6.246 1.00 34.02 C ATOM 293 CG ARG A 18 -10.444 -2.922 6.622 1.00 12.32 C ATOM 294 CD ARG A 18 -11.441 -2.061 5.863 1.00 74.02 C ATOM 295 NE ARG A 18 -12.730 -1.986 6.546 1.00 41.45 N ATOM 296 CZ ARG A 18 -13.807 -1.411 6.022 1.00 5.32 C ATOM 297 NH1 ARG A 18 -13.750 -0.865 4.816 1.00 23.23 N1+ ATOM 298 NH2 ARG A 18 -14.944 -1.382 6.705 1.00 71.31 N ATOM 0 H ARG A 18 -6.769 -2.431 4.301 1.00 13.42 H new ATOM 0 HA ARG A 18 -8.671 -4.439 5.222 1.00 63.30 H new ATOM 0 HB2 ARG A 18 -8.367 -2.755 7.107 1.00 34.02 H new ATOM 0 HB3 ARG A 18 -8.951 -1.516 6.015 1.00 34.02 H new ATOM 0 HG2 ARG A 18 -10.635 -3.974 6.410 1.00 12.32 H new ATOM 0 HG3 ARG A 18 -10.583 -2.782 7.694 1.00 12.32 H new ATOM 0 HD2 ARG A 18 -11.035 -1.056 5.743 1.00 74.02 H new ATOM 0 HD3 ARG A 18 -11.584 -2.469 4.862 1.00 74.02 H new ATOM 0 HE ARG A 18 -12.807 -2.398 7.476 1.00 41.45 H new ATOM 0 HH11 ARG A 18 -12.878 -0.886 4.288 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -14.578 -0.424 4.416 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -14.992 -1.801 7.634 1.00 71.31 H new ATOM 0 HH22 ARG A 18 -15.770 -0.940 6.302 1.00 71.31 H new HETATM 312 N NH2 A 19 -10.104 -3.808 3.303 1.00 40.41 N TER 315 NH2 A 19