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=-0.00867 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) 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 0.883 -0.032 0.045 1.00 44.11 N HETATM 2 CA PCA A 1 0.273 1.281 0.258 1.00 33.33 C HETATM 3 CB PCA A 1 -1.227 1.020 0.050 1.00 71.43 C HETATM 4 CG PCA A 1 -1.322 -0.451 0.470 1.00 55.14 C HETATM 5 CD PCA A 1 0.013 -1.001 -0.028 1.00 32.55 C HETATM 6 OE PCA A 1 0.285 -2.181 0.043 1.00 73.45 O HETATM 7 C PCA A 1 0.584 1.670 1.680 1.00 73.31 C HETATM 8 O PCA A 1 0.570 0.909 2.648 1.00 14.22 O HETATM 0 H2 PCA A 1 0.696 -0.348 -0.928 1.00 44.11 H new HETATM 0 HA PCA A 1 0.621 2.080 -0.397 1.00 33.33 H new HETATM 0 HB2 PCA A 1 -1.849 1.667 0.668 1.00 71.43 H new HETATM 0 HB3 PCA A 1 -1.534 1.175 -0.984 1.00 71.43 H new HETATM 0 HG2 PCA A 1 -1.434 -0.563 1.548 1.00 55.14 H new HETATM 0 HG3 PCA A 1 -2.171 -0.955 0.007 1.00 55.14 H new ATOM 15 N CYS A 2 0.900 2.957 1.777 1.00 34.35 N ATOM 16 CA CYS A 2 1.258 3.564 3.054 1.00 1.14 C ATOM 17 C CYS A 2 0.159 4.506 3.535 1.00 60.13 C ATOM 18 O CYS A 2 -0.352 5.322 2.768 1.00 12.51 O ATOM 19 CB CYS A 2 2.580 4.324 2.929 1.00 61.14 C ATOM 20 SG CYS A 2 3.987 3.290 2.414 1.00 52.14 S ATOM 0 H CYS A 2 0.915 3.601 0.986 1.00 34.35 H new ATOM 0 HA CYS A 2 1.374 2.766 3.788 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.455 5.133 2.209 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.814 4.785 3.889 1.00 61.14 H new ATOM 25 N ARG A 3 -0.199 4.388 4.809 1.00 52.34 N ATOM 26 CA ARG A 3 -1.237 5.230 5.393 1.00 73.24 C ATOM 27 C ARG A 3 -0.696 6.010 6.588 1.00 10.03 C ATOM 28 O ARG A 3 0.158 5.520 7.326 1.00 43.24 O ATOM 29 CB ARG A 3 -2.430 4.376 5.825 1.00 1.31 C ATOM 30 CG ARG A 3 -2.112 3.409 6.953 1.00 53.03 C ATOM 31 CD ARG A 3 -3.345 2.632 7.386 1.00 44.14 C ATOM 32 NE ARG A 3 -3.033 1.632 8.403 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.851 0.638 8.733 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.025 0.514 8.128 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.497 -0.232 9.668 1.00 23.32 N ATOM 0 H ARG A 3 0.214 3.717 5.457 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.563 5.942 4.635 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.241 5.033 6.139 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.792 3.812 4.966 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.337 2.713 6.630 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.711 3.960 7.804 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -4.091 3.324 7.776 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.787 2.141 6.519 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.138 1.700 8.887 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.301 1.182 7.408 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.652 -0.249 8.382 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.595 -0.139 10.136 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.126 -0.994 9.920 1.00 23.32 H new ATOM 49 N ARG A 4 -1.201 7.225 6.771 1.00 4.43 N ATOM 50 CA ARG A 4 -0.769 8.073 7.875 1.00 11.42 C ATOM 51 C ARG A 4 -1.682 7.899 9.086 1.00 42.31 C ATOM 52 O ARG A 4 -2.906 7.974 8.970 1.00 75.25 O ATOM 53 CB ARG A 4 -0.753 9.541 7.443 1.00 40.44 C ATOM 54 CG ARG A 4 0.275 10.382 8.181 1.00 14.52 C ATOM 55 CD ARG A 4 0.053 11.868 7.944 1.00 32.45 C ATOM 56 NE ARG A 4 0.426 12.268 6.590 1.00 33.32 N ATOM 57 CZ ARG A 4 0.020 13.395 6.018 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.767 14.233 6.680 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.402 13.689 4.782 1.00 31.11 N ATOM 0 H ARG A 4 -1.910 7.644 6.169 1.00 4.43 H new ATOM 0 HA ARG A 4 0.240 7.772 8.156 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.552 9.594 6.373 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.743 9.969 7.603 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.221 10.171 9.249 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.277 10.106 7.852 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.996 12.110 8.118 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.636 12.441 8.665 1.00 32.45 H new ATOM 0 HE ARG A 4 1.032 11.647 6.054 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.062 14.012 7.631 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.077 15.098 6.238 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.009 13.049 4.270 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.089 14.555 4.344 1.00 31.11 H new ATOM 73 N LEU A 5 -1.079 7.664 10.246 1.00 22.32 N ATOM 74 CA LEU A 5 -1.837 7.478 11.478 1.00 33.23 C ATOM 75 C LEU A 5 -1.602 8.637 12.443 1.00 72.14 C ATOM 76 O LEU A 5 -0.513 8.784 12.999 1.00 11.43 O ATOM 77 CB LEU A 5 -1.448 6.157 12.145 1.00 41.04 C ATOM 78 CG LEU A 5 -1.519 4.913 11.260 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.176 3.667 12.062 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.900 4.783 10.633 1.00 63.04 C ATOM 0 H LEU A 5 -0.067 7.598 10.359 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.896 7.451 11.223 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.431 6.251 12.525 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.097 6.003 13.007 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.787 5.018 10.459 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.232 2.791 11.415 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.166 3.759 12.463 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.884 3.557 12.884 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.933 3.892 10.006 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.650 4.701 11.419 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.107 5.663 10.024 1.00 63.04 H new ATOM 92 N CYS A 6 -2.629 9.455 12.638 1.00 74.14 N ATOM 93 CA CYS A 6 -2.536 10.599 13.537 1.00 74.53 C ATOM 94 C CYS A 6 -3.157 10.278 14.893 1.00 73.45 C ATOM 95 O CYS A 6 -4.285 9.789 14.970 1.00 1.44 O ATOM 96 CB CYS A 6 -3.230 11.816 12.921 1.00 44.15 C ATOM 97 SG CYS A 6 -2.515 12.355 11.334 1.00 30.40 S ATOM 0 H CYS A 6 -3.537 9.347 12.185 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.481 10.827 13.686 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.284 11.583 12.772 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.184 12.644 13.628 1.00 44.15 H new ATOM 102 N TYR A 7 -2.415 10.556 15.959 1.00 23.41 N ATOM 103 CA TYR A 7 -2.892 10.296 17.312 1.00 24.13 C ATOM 104 C TYR A 7 -2.201 11.211 18.318 1.00 11.14 C ATOM 105 O TYR A 7 -0.978 11.346 18.315 1.00 61.52 O ATOM 106 CB TYR A 7 -2.650 8.833 17.687 1.00 63.54 C ATOM 107 CG TYR A 7 -3.148 8.471 19.068 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.414 7.629 19.894 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.353 8.971 19.546 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.865 7.296 21.157 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.811 8.644 20.808 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.064 7.807 21.609 1.00 2.21 C ATOM 113 OH TYR A 7 -4.517 7.477 22.866 1.00 53.23 O ATOM 0 H TYR A 7 -1.480 10.962 15.912 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.963 10.499 17.339 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.141 8.193 16.954 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.582 8.624 17.629 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.475 7.228 19.543 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.941 9.626 18.921 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.282 6.640 21.786 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.749 9.042 21.165 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.375 7.920 23.031 1.00 53.23 H new ATOM 123 N LYS A 8 -2.996 11.838 19.180 1.00 41.53 N ATOM 124 CA LYS A 8 -2.465 12.739 20.195 1.00 63.51 C ATOM 125 C LYS A 8 -1.817 13.962 19.551 1.00 70.33 C ATOM 126 O LYS A 8 -0.634 14.231 19.763 1.00 3.23 O ATOM 127 CB LYS A 8 -1.444 12.009 21.070 1.00 13.03 C ATOM 128 CG LYS A 8 -1.916 10.648 21.549 1.00 4.42 C ATOM 129 CD LYS A 8 -1.373 10.322 22.931 1.00 55.04 C ATOM 130 CE LYS A 8 -2.354 9.479 23.731 1.00 12.35 C ATOM 131 NZ LYS A 8 -2.207 9.702 25.197 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.011 11.738 19.195 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.294 13.074 20.818 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.518 11.886 20.508 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.211 12.629 21.936 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -3.006 10.627 21.571 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.597 9.882 20.842 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -0.427 9.789 22.835 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -1.164 11.247 23.468 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -3.373 9.720 23.427 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -2.195 8.424 23.506 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.892 9.110 25.709 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.242 9.448 25.492 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -2.384 10.703 25.415 1.00 34.54 H new ATOM 145 N GLN A 9 -2.599 14.697 18.768 1.00 54.14 N ATOM 146 CA GLN A 9 -2.100 15.891 18.096 1.00 51.01 C ATOM 147 C GLN A 9 -0.801 15.594 17.354 1.00 1.21 C ATOM 148 O GLN A 9 0.083 16.448 17.264 1.00 11.21 O ATOM 149 CB GLN A 9 -1.879 17.016 19.106 1.00 42.33 C ATOM 150 CG GLN A 9 -3.011 17.162 20.112 1.00 4.11 C ATOM 151 CD GLN A 9 -3.102 18.561 20.689 1.00 52.13 C ATOM 152 OE1 GLN A 9 -2.434 18.884 21.671 1.00 42.25 O ATOM 153 NE2 GLN A 9 -3.932 19.400 20.081 1.00 70.13 N ATOM 0 H GLN A 9 -3.580 14.487 18.583 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.848 16.208 17.369 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.948 16.833 19.643 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.758 17.957 18.569 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.955 16.910 19.630 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.866 16.448 20.922 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -4.467 19.090 19.270 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -4.035 20.355 20.425 1.00 70.13 H new ATOM 162 N ARG A 10 -0.689 14.380 16.827 1.00 53.34 N ATOM 163 CA ARG A 10 0.505 13.971 16.095 1.00 21.05 C ATOM 164 C ARG A 10 0.130 13.243 14.808 1.00 24.53 C ATOM 165 O ARG A 10 -0.989 12.749 14.664 1.00 72.10 O ATOM 166 CB ARG A 10 1.379 13.070 16.968 1.00 1.15 C ATOM 167 CG ARG A 10 1.795 13.711 18.282 1.00 61.15 C ATOM 168 CD ARG A 10 3.308 13.751 18.428 1.00 71.54 C ATOM 169 NE ARG A 10 3.720 13.860 19.824 1.00 44.34 N ATOM 170 CZ ARG A 10 4.968 13.676 20.239 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.923 13.377 19.368 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.265 13.793 21.527 1.00 3.33 N ATOM 0 H ARG A 10 -1.410 13.662 16.893 1.00 53.34 H new ATOM 0 HA ARG A 10 1.067 14.868 15.834 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.838 12.148 17.179 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.273 12.794 16.409 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.396 14.724 18.336 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.363 13.153 19.113 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.738 12.849 17.992 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.704 14.597 17.866 1.00 71.54 H new ATOM 0 HE ARG A 10 3.010 14.090 20.519 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.700 13.288 18.377 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.881 13.236 19.690 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.534 14.025 22.200 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.224 13.651 21.844 1.00 3.33 H new ATOM 186 N CYS A 11 1.072 13.181 13.873 1.00 24.11 N ATOM 187 CA CYS A 11 0.842 12.516 12.597 1.00 74.44 C ATOM 188 C CYS A 11 2.115 11.835 12.101 1.00 73.45 C ATOM 189 O CYS A 11 3.179 12.452 12.042 1.00 10.15 O ATOM 190 CB CYS A 11 0.349 13.520 11.554 1.00 45.33 C ATOM 191 SG CYS A 11 -1.390 14.021 11.768 1.00 15.22 S ATOM 0 H CYS A 11 2.003 13.584 13.976 1.00 24.11 H new ATOM 0 HA CYS A 11 0.077 11.754 12.747 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.979 14.408 11.594 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.472 13.086 10.561 1.00 45.33 H new ATOM 196 N VAL A 12 1.999 10.560 11.746 1.00 3.14 N ATOM 197 CA VAL A 12 3.138 9.796 11.253 1.00 1.24 C ATOM 198 C VAL A 12 2.743 8.921 10.069 1.00 2.14 C ATOM 199 O VAL A 12 1.592 8.501 9.949 1.00 74.23 O ATOM 200 CB VAL A 12 3.736 8.904 12.359 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.619 9.725 13.287 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.631 8.209 13.137 1.00 10.21 C ATOM 0 H VAL A 12 1.126 10.034 11.791 1.00 3.14 H new ATOM 0 HA VAL A 12 3.888 10.519 10.932 1.00 1.24 H new ATOM 0 HB VAL A 12 4.355 8.139 11.891 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.033 9.079 14.061 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.432 10.172 12.715 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.026 10.513 13.751 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.071 7.583 13.914 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.984 8.956 13.596 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.044 7.588 12.460 1.00 10.21 H new ATOM 212 N THR A 13 3.707 8.648 9.194 1.00 51.45 N ATOM 213 CA THR A 13 3.460 7.824 8.018 1.00 5.21 C ATOM 214 C THR A 13 3.766 6.358 8.300 1.00 34.22 C ATOM 215 O THR A 13 4.815 6.027 8.853 1.00 63.31 O ATOM 216 CB THR A 13 4.307 8.290 6.818 1.00 54.02 C ATOM 217 OG1 THR A 13 3.974 9.642 6.481 1.00 12.43 O ATOM 218 CG2 THR A 13 4.078 7.391 5.613 1.00 53.31 C ATOM 0 H THR A 13 4.666 8.986 9.278 1.00 51.45 H new ATOM 0 HA THR A 13 2.403 7.932 7.773 1.00 5.21 H new ATOM 0 HB THR A 13 5.359 8.233 7.099 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.517 9.932 5.719 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.686 7.739 4.778 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.358 6.368 5.864 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.025 7.420 5.332 1.00 53.31 H new ATOM 226 N TYR A 14 2.843 5.481 7.919 1.00 40.31 N ATOM 227 CA TYR A 14 3.013 4.050 8.132 1.00 64.33 C ATOM 228 C TYR A 14 2.910 3.285 6.816 1.00 32.53 C ATOM 229 O TYR A 14 2.249 3.729 5.877 1.00 41.03 O ATOM 230 CB TYR A 14 1.964 3.532 9.119 1.00 72.52 C ATOM 231 CG TYR A 14 2.431 3.534 10.556 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.624 4.728 11.242 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.677 2.345 11.230 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.051 4.734 12.556 1.00 11.30 C ATOM 235 CE2 TYR A 14 3.103 2.342 12.544 1.00 52.02 C ATOM 236 CZ TYR A 14 3.289 3.539 13.202 1.00 62.14 C ATOM 237 OH TYR A 14 3.714 3.542 14.511 1.00 32.23 O ATOM 0 H TYR A 14 1.969 5.738 7.461 1.00 40.31 H new ATOM 0 HA TYR A 14 4.007 3.887 8.548 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.066 4.145 9.037 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.684 2.517 8.838 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.437 5.666 10.740 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.533 1.405 10.717 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.198 5.670 13.075 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.289 1.408 13.053 1.00 52.02 H new ATOM 0 HH TYR A 14 3.834 2.619 14.818 1.00 32.23 H new ATOM 247 N CYS A 15 3.571 2.134 6.756 1.00 61.20 N ATOM 248 CA CYS A 15 3.556 1.306 5.555 1.00 31.52 C ATOM 249 C CYS A 15 3.362 -0.165 5.911 1.00 31.34 C ATOM 250 O CYS A 15 3.755 -0.610 6.991 1.00 2.31 O ATOM 251 CB CYS A 15 4.857 1.485 4.771 1.00 42.25 C ATOM 252 SG CYS A 15 5.135 3.182 4.169 1.00 63.15 S ATOM 0 H CYS A 15 4.124 1.753 7.524 1.00 61.20 H new ATOM 0 HA CYS A 15 2.719 1.625 4.934 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.694 1.194 5.406 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.852 0.805 3.919 1.00 42.25 H new ATOM 257 N ARG A 16 2.754 -0.915 4.998 1.00 21.00 N ATOM 258 CA ARG A 16 2.507 -2.335 5.216 1.00 21.34 C ATOM 259 C ARG A 16 3.791 -3.054 5.622 1.00 31.24 C ATOM 260 O ARG A 16 3.767 -3.978 6.434 1.00 44.23 O ATOM 261 CB ARG A 16 1.931 -2.973 3.951 1.00 0.01 C ATOM 262 CG ARG A 16 2.662 -2.576 2.680 1.00 33.34 C ATOM 263 CD ARG A 16 2.571 -3.664 1.621 1.00 61.15 C ATOM 264 NE ARG A 16 3.430 -4.803 1.932 1.00 4.22 N ATOM 265 CZ ARG A 16 3.623 -5.825 1.105 1.00 51.31 C ATOM 266 NH1 ARG A 16 3.020 -5.850 -0.076 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 4.420 -6.825 1.459 1.00 60.23 N ATOM 0 H ARG A 16 2.423 -0.563 4.100 1.00 21.00 H new ATOM 0 HA ARG A 16 1.784 -2.433 6.026 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.963 -4.058 4.055 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.882 -2.693 3.859 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.239 -1.651 2.290 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.709 -2.376 2.909 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.538 -4.002 1.536 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.853 -3.251 0.652 1.00 61.15 H new ATOM 0 HE ARG A 16 3.908 -4.815 2.833 1.00 4.22 H new ATOM 0 HH11 ARG A 16 2.406 -5.083 -0.352 1.00 71.24 H new ATOM 0 HH12 ARG A 16 3.170 -6.636 -0.709 1.00 71.24 H new ATOM 0 HH21 ARG A 16 4.885 -6.810 2.367 1.00 60.23 H new ATOM 0 HH22 ARG A 16 4.568 -7.609 0.824 1.00 60.23 H new ATOM 281 N GLY A 17 4.911 -2.622 5.050 1.00 63.25 N ATOM 282 CA GLY A 17 6.189 -3.236 5.364 1.00 42.35 C ATOM 283 C GLY A 17 6.450 -3.298 6.856 1.00 12.44 C ATOM 284 O GLY A 17 7.082 -4.236 7.343 1.00 52.12 O ATOM 0 H GLY A 17 4.957 -1.858 4.375 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.216 -4.244 4.951 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.988 -2.673 4.881 1.00 42.35 H new ATOM 288 N ARG A 18 5.964 -2.298 7.583 1.00 71.44 N ATOM 289 CA ARG A 18 6.152 -2.242 9.028 1.00 45.41 C ATOM 290 C ARG A 18 5.707 -3.546 9.684 1.00 13.24 C ATOM 291 O ARG A 18 6.477 -4.184 10.403 1.00 33.50 O ATOM 292 CB ARG A 18 5.369 -1.068 9.620 1.00 32.32 C ATOM 293 CG ARG A 18 5.891 0.292 9.187 1.00 34.21 C ATOM 294 CD ARG A 18 6.924 0.830 10.164 1.00 3.52 C ATOM 295 NE ARG A 18 6.376 0.983 11.509 1.00 24.41 N ATOM 296 CZ ARG A 18 7.118 1.246 12.580 1.00 3.14 C ATOM 297 NH1 ARG A 18 8.431 1.386 12.462 1.00 52.31 N1+ ATOM 298 NH2 ARG A 18 6.546 1.370 13.771 1.00 5.04 N ATOM 0 H ARG A 18 5.437 -1.515 7.196 1.00 71.44 H new ATOM 0 HA ARG A 18 7.214 -2.099 9.226 1.00 45.41 H new ATOM 0 HB2 ARG A 18 4.323 -1.156 9.328 1.00 32.32 H new ATOM 0 HB3 ARG A 18 5.403 -1.131 10.708 1.00 32.32 H new ATOM 0 HG2 ARG A 18 6.334 0.213 8.194 1.00 34.21 H new ATOM 0 HG3 ARG A 18 5.061 0.994 9.111 1.00 34.21 H new ATOM 0 HD2 ARG A 18 7.779 0.155 10.195 1.00 3.52 H new ATOM 0 HD3 ARG A 18 7.291 1.793 9.810 1.00 3.52 H new ATOM 0 HE ARG A 18 5.369 0.883 11.633 1.00 24.41 H new ATOM 0 HH11 ARG A 18 8.874 1.292 11.548 1.00 52.31 H new ATOM 0 HH12 ARG A 18 8.998 1.588 13.285 1.00 52.31 H new ATOM 0 HH21 ARG A 18 5.536 1.263 13.865 1.00 5.04 H new ATOM 0 HH22 ARG A 18 7.116 1.572 14.592 1.00 5.04 H new HETATM 312 N NH2 A 19 4.462 -3.934 9.433 1.00 22.22 N TER 315 NH2 A 19