USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 hydrogens (0 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 Set 1.1: A 7 TYR OH : rot 180:sc= 1.07 USER MOD Set 1.2: A 14 TYR OH : rot 33:sc= 1.29 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 ----------------------------------------------------------------- ATOM 15 N CYS A 2 -2.365 1.284 2.016 1.00 0.00 N ATOM 16 CA CYS A 2 -2.953 2.568 2.464 1.00 0.00 C ATOM 17 C CYS A 2 -2.565 2.818 3.923 1.00 0.00 C ATOM 18 O CYS A 2 -2.705 1.965 4.781 1.00 0.00 O ATOM 19 CB CYS A 2 -4.457 2.483 2.319 1.00 0.00 C ATOM 20 SG CYS A 2 -5.168 2.279 0.665 1.00 0.00 S ATOM 0 HA CYS A 2 -2.579 3.395 1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.800 1.648 2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.881 3.390 2.750 1.00 0.00 H new ATOM 25 N ARG A 3 -2.086 4.014 4.126 1.00 0.00 N ATOM 26 CA ARG A 3 -1.639 4.471 5.464 1.00 0.00 C ATOM 27 C ARG A 3 -2.197 5.893 5.665 1.00 0.00 C ATOM 28 O ARG A 3 -2.455 6.602 4.707 1.00 0.00 O ATOM 29 CB ARG A 3 -0.086 4.372 5.407 1.00 0.00 C ATOM 30 CG ARG A 3 0.589 4.526 6.779 1.00 0.00 C ATOM 31 CD ARG A 3 0.756 6.013 7.118 1.00 0.00 C ATOM 32 NE ARG A 3 1.019 6.114 8.583 1.00 0.00 N ATOM 33 CZ ARG A 3 1.972 6.866 9.033 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.199 6.433 9.021 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.589 8.023 9.469 1.00 0.00 N ATOM 0 H ARG A 3 -1.984 4.714 3.391 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.991 3.890 6.316 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.193 3.409 4.980 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.295 5.141 4.735 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.011 4.035 7.546 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.562 4.035 6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.580 6.445 6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -0.142 6.570 6.851 1.00 0.00 H new ATOM 0 HE ARG A 3 0.442 5.585 9.237 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.408 5.503 8.658 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.952 7.023 9.375 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.602 8.278 9.440 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.274 8.680 9.842 1.00 0.00 H new ATOM 49 N ARG A 4 -2.356 6.287 6.906 1.00 0.00 N ATOM 50 CA ARG A 4 -2.895 7.654 7.200 1.00 0.00 C ATOM 51 C ARG A 4 -1.738 8.547 7.663 1.00 0.00 C ATOM 52 O ARG A 4 -0.888 8.124 8.423 1.00 0.00 O ATOM 53 CB ARG A 4 -3.927 7.590 8.319 1.00 0.00 C ATOM 54 CG ARG A 4 -4.757 8.900 8.281 1.00 0.00 C ATOM 55 CD ARG A 4 -5.059 9.427 9.697 1.00 0.00 C ATOM 56 NE ARG A 4 -5.360 8.267 10.593 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.578 8.028 10.933 1.00 0.00 C ATOM 58 NH1 ARG A 4 -7.371 7.684 9.967 1.00 0.00 N ATOM 59 NH2 ARG A 4 -6.903 8.148 12.180 1.00 0.00 N ATOM 0 H ARG A 4 -2.136 5.723 7.727 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.363 8.052 6.300 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.576 6.724 8.190 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.435 7.478 9.285 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.213 9.659 7.719 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.693 8.722 7.752 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.206 9.988 10.080 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.906 10.113 9.671 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.605 7.670 10.932 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.015 7.618 9.014 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.351 7.479 10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.201 8.426 12.866 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.861 7.965 12.477 1.00 0.00 H new ATOM 73 N LEU A 5 -1.758 9.764 7.201 1.00 0.00 N ATOM 74 CA LEU A 5 -0.722 10.784 7.518 1.00 0.00 C ATOM 75 C LEU A 5 -1.354 12.148 7.747 1.00 0.00 C ATOM 76 O LEU A 5 -2.482 12.370 7.364 1.00 0.00 O ATOM 77 CB LEU A 5 0.271 10.925 6.351 1.00 0.00 C ATOM 78 CG LEU A 5 -0.464 10.961 4.989 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.450 11.624 3.988 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.755 9.578 4.454 1.00 0.00 C ATOM 0 H LEU A 5 -2.492 10.110 6.583 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.209 10.451 8.420 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.855 11.837 6.476 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.974 10.092 6.366 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.406 11.490 5.135 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.042 11.664 3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.680 12.636 4.320 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.374 11.051 3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.271 9.659 3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.181 9.037 4.317 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.385 9.039 5.162 1.00 0.00 H new ATOM 92 N CYS A 6 -0.602 13.026 8.337 1.00 0.00 N ATOM 93 CA CYS A 6 -1.130 14.379 8.593 1.00 0.00 C ATOM 94 C CYS A 6 -0.111 15.371 8.070 1.00 0.00 C ATOM 95 O CYS A 6 1.072 15.093 8.109 1.00 0.00 O ATOM 96 CB CYS A 6 -1.353 14.501 10.098 1.00 0.00 C ATOM 97 SG CYS A 6 -2.644 13.440 10.814 1.00 0.00 S ATOM 0 H CYS A 6 0.354 12.862 8.651 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.078 14.575 8.092 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.412 14.280 10.602 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.600 15.538 10.324 1.00 0.00 H new ATOM 102 N TYR A 7 -0.565 16.500 7.602 1.00 0.00 N ATOM 103 CA TYR A 7 0.388 17.514 7.076 1.00 0.00 C ATOM 104 C TYR A 7 0.451 18.515 8.234 1.00 0.00 C ATOM 105 O TYR A 7 0.161 19.684 8.070 1.00 0.00 O ATOM 106 CB TYR A 7 -0.149 18.260 5.826 1.00 0.00 C ATOM 107 CG TYR A 7 -0.305 17.445 4.523 1.00 0.00 C ATOM 108 CD1 TYR A 7 -0.448 16.066 4.455 1.00 0.00 C ATOM 109 CD2 TYR A 7 -0.330 18.165 3.342 1.00 0.00 C ATOM 110 CE1 TYR A 7 -0.618 15.439 3.229 1.00 0.00 C ATOM 111 CE2 TYR A 7 -0.500 17.538 2.129 1.00 0.00 C ATOM 112 CZ TYR A 7 -0.646 16.176 2.061 1.00 0.00 C ATOM 113 OH TYR A 7 -0.839 15.593 0.827 1.00 0.00 O ATOM 0 H TYR A 7 -1.550 16.763 7.561 1.00 0.00 H new ATOM 0 HA TYR A 7 1.332 17.062 6.773 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.122 18.682 6.078 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.518 19.097 5.621 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.427 15.478 5.361 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.214 19.238 3.373 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.729 14.366 3.188 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.519 18.124 1.222 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.826 16.285 0.133 1.00 0.00 H new ATOM 123 N LYS A 8 0.823 17.999 9.374 1.00 0.00 N ATOM 124 CA LYS A 8 0.964 18.751 10.667 1.00 0.00 C ATOM 125 C LYS A 8 -0.352 19.253 11.265 1.00 0.00 C ATOM 126 O LYS A 8 -0.614 19.091 12.438 1.00 0.00 O ATOM 127 CB LYS A 8 1.947 19.916 10.420 1.00 0.00 C ATOM 128 CG LYS A 8 3.218 19.302 9.738 1.00 0.00 C ATOM 129 CD LYS A 8 4.510 19.607 10.526 1.00 0.00 C ATOM 130 CE LYS A 8 4.502 18.773 11.830 1.00 0.00 C ATOM 131 NZ LYS A 8 5.762 19.017 12.609 1.00 0.00 N ATOM 0 H LYS A 8 1.053 17.010 9.469 1.00 0.00 H new ATOM 0 HA LYS A 8 1.342 18.057 11.418 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.494 20.674 9.781 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.210 20.405 11.358 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.095 18.223 9.650 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.311 19.696 8.726 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.386 19.362 9.926 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.570 20.670 10.758 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.635 19.038 12.435 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.412 17.713 11.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.745 18.452 13.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.584 18.742 12.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.831 20.026 12.851 1.00 0.00 H new ATOM 145 N GLN A 9 -1.121 19.850 10.418 1.00 0.00 N ATOM 146 CA GLN A 9 -2.447 20.415 10.758 1.00 0.00 C ATOM 147 C GLN A 9 -3.556 19.583 10.092 1.00 0.00 C ATOM 148 O GLN A 9 -4.603 19.399 10.676 1.00 0.00 O ATOM 149 CB GLN A 9 -2.498 21.890 10.282 1.00 0.00 C ATOM 150 CG GLN A 9 -1.416 22.695 11.049 1.00 0.00 C ATOM 151 CD GLN A 9 -1.455 24.163 10.619 1.00 0.00 C ATOM 152 OE1 GLN A 9 -1.150 24.498 9.495 1.00 0.00 O ATOM 153 NE2 GLN A 9 -1.819 25.079 11.463 1.00 0.00 N ATOM 0 H GLN A 9 -0.868 19.978 9.438 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.604 20.383 11.836 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.322 21.947 9.208 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.486 22.313 10.466 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.586 22.617 12.123 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.430 22.275 10.851 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.080 24.821 12.415 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.844 26.057 11.175 1.00 0.00 H new ATOM 162 N ARG A 10 -3.325 19.101 8.896 1.00 0.00 N ATOM 163 CA ARG A 10 -4.345 18.289 8.197 1.00 0.00 C ATOM 164 C ARG A 10 -3.990 16.821 8.395 1.00 0.00 C ATOM 165 O ARG A 10 -2.885 16.527 8.785 1.00 0.00 O ATOM 166 CB ARG A 10 -4.287 18.638 6.707 1.00 0.00 C ATOM 167 CG ARG A 10 -3.552 17.525 5.867 1.00 0.00 C ATOM 168 CD ARG A 10 -3.335 17.865 4.417 1.00 0.00 C ATOM 169 NE ARG A 10 -4.652 18.048 3.765 1.00 0.00 N ATOM 170 CZ ARG A 10 -4.774 18.998 2.903 1.00 0.00 C ATOM 171 NH1 ARG A 10 -4.201 18.792 1.758 1.00 0.00 N ATOM 172 NH2 ARG A 10 -5.441 20.068 3.222 1.00 0.00 N ATOM 0 H ARG A 10 -2.459 19.242 8.375 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.346 18.484 8.583 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.300 18.770 6.326 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.771 19.590 6.578 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.584 17.323 6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.131 16.604 5.926 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.741 18.774 4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.777 17.070 3.923 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.439 17.440 3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.696 17.922 1.590 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.255 19.500 1.026 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.862 20.150 4.148 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.543 20.826 2.547 1.00 0.00 H new ATOM 186 N CYS A 11 -4.934 15.981 8.092 1.00 0.00 N ATOM 187 CA CYS A 11 -4.802 14.512 8.188 1.00 0.00 C ATOM 188 C CYS A 11 -5.568 13.948 6.997 1.00 0.00 C ATOM 189 O CYS A 11 -6.737 14.220 6.809 1.00 0.00 O ATOM 190 CB CYS A 11 -5.360 14.049 9.481 1.00 0.00 C ATOM 191 SG CYS A 11 -4.367 14.499 10.930 1.00 0.00 S ATOM 0 H CYS A 11 -5.851 16.281 7.760 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.765 14.178 8.160 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.361 14.463 9.599 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.465 12.964 9.450 1.00 0.00 H new ATOM 196 N VAL A 12 -4.830 13.184 6.246 1.00 0.00 N ATOM 197 CA VAL A 12 -5.259 12.499 5.013 1.00 0.00 C ATOM 198 C VAL A 12 -4.719 11.084 4.944 1.00 0.00 C ATOM 199 O VAL A 12 -3.961 10.654 5.784 1.00 0.00 O ATOM 200 CB VAL A 12 -4.728 13.276 3.819 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.662 14.425 3.533 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.310 13.733 4.089 1.00 0.00 C ATOM 0 H VAL A 12 -3.853 12.997 6.471 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.348 12.453 5.007 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.691 12.643 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.292 14.991 2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.656 14.039 3.309 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.714 15.077 4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.937 14.289 3.229 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.296 14.375 4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.675 12.865 4.263 1.00 0.00 H new ATOM 212 N THR A 13 -5.115 10.404 3.912 1.00 0.00 N ATOM 213 CA THR A 13 -4.662 9.009 3.718 1.00 0.00 C ATOM 214 C THR A 13 -3.962 8.937 2.368 1.00 0.00 C ATOM 215 O THR A 13 -4.343 9.643 1.453 1.00 0.00 O ATOM 216 CB THR A 13 -5.902 8.163 3.774 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.326 8.287 5.127 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.600 6.697 3.591 1.00 0.00 C ATOM 0 H THR A 13 -5.739 10.760 3.188 1.00 0.00 H new ATOM 0 HA THR A 13 -3.957 8.660 4.472 1.00 0.00 H new ATOM 0 HB THR A 13 -6.609 8.475 3.005 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.143 7.763 5.263 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.527 6.126 3.639 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.128 6.541 2.621 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.927 6.363 4.380 1.00 0.00 H new ATOM 226 N TYR A 14 -2.964 8.095 2.295 1.00 0.00 N ATOM 227 CA TYR A 14 -2.170 7.876 1.080 1.00 0.00 C ATOM 228 C TYR A 14 -2.208 6.359 0.881 1.00 0.00 C ATOM 229 O TYR A 14 -2.011 5.615 1.825 1.00 0.00 O ATOM 230 CB TYR A 14 -0.727 8.298 1.298 1.00 0.00 C ATOM 231 CG TYR A 14 -0.337 9.779 1.012 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.235 10.835 0.905 1.00 0.00 C ATOM 233 CD2 TYR A 14 1.010 10.068 0.873 1.00 0.00 C ATOM 234 CE1 TYR A 14 -0.782 12.134 0.671 1.00 0.00 C ATOM 235 CE2 TYR A 14 1.455 11.355 0.640 1.00 0.00 C ATOM 236 CZ TYR A 14 0.567 12.407 0.536 1.00 0.00 C ATOM 237 OH TYR A 14 0.998 13.705 0.313 1.00 0.00 O ATOM 0 H TYR A 14 -2.662 7.524 3.085 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.556 8.444 0.234 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.471 8.082 2.335 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.098 7.663 0.675 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.294 10.648 1.004 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.731 9.267 0.949 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.497 12.940 0.594 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.514 11.541 0.538 1.00 0.00 H new ATOM 0 HH TYR A 14 0.396 14.332 0.766 1.00 0.00 H new ATOM 247 N CYS A 15 -2.460 5.972 -0.332 1.00 0.00 N ATOM 248 CA CYS A 15 -2.521 4.544 -0.710 1.00 0.00 C ATOM 249 C CYS A 15 -1.462 4.516 -1.780 1.00 0.00 C ATOM 250 O CYS A 15 -1.591 5.163 -2.804 1.00 0.00 O ATOM 251 CB CYS A 15 -3.879 4.183 -1.290 1.00 0.00 C ATOM 252 SG CYS A 15 -5.275 4.133 -0.136 1.00 0.00 S ATOM 0 H CYS A 15 -2.633 6.615 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.375 3.845 0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.114 4.901 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.796 3.206 -1.765 1.00 0.00 H new ATOM 257 N ARG A 16 -0.429 3.782 -1.500 1.00 0.00 N ATOM 258 CA ARG A 16 0.681 3.683 -2.485 1.00 0.00 C ATOM 259 C ARG A 16 0.131 3.072 -3.786 1.00 0.00 C ATOM 260 O ARG A 16 -0.845 2.349 -3.789 1.00 0.00 O ATOM 261 CB ARG A 16 1.775 2.774 -1.906 1.00 0.00 C ATOM 262 CG ARG A 16 3.070 2.742 -2.770 1.00 0.00 C ATOM 263 CD ARG A 16 4.045 1.781 -2.058 1.00 0.00 C ATOM 264 NE ARG A 16 5.368 1.740 -2.771 1.00 0.00 N ATOM 265 CZ ARG A 16 5.852 0.596 -3.167 1.00 0.00 C ATOM 266 NH1 ARG A 16 5.870 -0.364 -2.293 1.00 0.00 N ATOM 267 NH2 ARG A 16 6.281 0.465 -4.388 1.00 0.00 N ATOM 0 H ARG A 16 -0.303 3.249 -0.640 1.00 0.00 H new ATOM 0 HA ARG A 16 1.099 4.668 -2.692 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.025 3.113 -0.901 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.384 1.761 -1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.854 2.397 -3.781 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.502 3.739 -2.859 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.192 2.103 -1.027 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.615 0.780 -2.022 1.00 0.00 H new ATOM 0 HE ARG A 16 5.884 2.603 -2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.516 -0.202 -1.350 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.238 -1.280 -2.549 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.238 1.255 -5.031 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.660 -0.428 -4.702 1.00 0.00 H new