USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 256 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 Single : A 1 GLY N :NH3+ -156:sc= 0.628 (180deg=-0.817!) USER MOD Single : A 5 TYR OH : rot -17:sc= 0.468 USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.0458 (180deg=-0.365) USER MOD Single : A 10 HIS : no HE2:sc= 0.0802 K(o=0.08,f=-2.5!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.218 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.377 13.376 3.006 1.00 0.00 N ATOM 2 CA GLY A 1 4.570 13.549 2.142 1.00 0.00 C ATOM 3 C GLY A 1 5.216 12.224 1.807 1.00 0.00 C ATOM 4 O GLY A 1 6.415 12.053 2.016 1.00 0.00 O ATOM 0 H1 GLY A 1 2.743 14.192 2.890 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.875 12.506 2.735 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.675 13.308 4.000 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.282 14.056 1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.294 14.190 2.646 1.00 0.00 H new ATOM 10 N LEU A 2 4.399 11.293 1.307 1.00 0.00 N ATOM 11 CA LEU A 2 4.836 9.945 0.941 1.00 0.00 C ATOM 12 C LEU A 2 5.068 9.097 2.190 1.00 0.00 C ATOM 13 O LEU A 2 5.769 9.499 3.116 1.00 0.00 O ATOM 14 CB LEU A 2 6.099 9.975 0.069 1.00 0.00 C ATOM 15 CG LEU A 2 6.559 8.613 -0.459 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.503 8.011 -1.375 1.00 0.00 C ATOM 17 CD2 LEU A 2 7.888 8.745 -1.186 1.00 0.00 C ATOM 0 H LEU A 2 3.406 11.457 1.144 1.00 0.00 H new ATOM 0 HA LEU A 2 4.039 9.491 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.919 10.634 -0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.911 10.415 0.648 1.00 0.00 H new ATOM 0 HG LEU A 2 6.698 7.943 0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.847 7.044 -1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.573 7.880 -0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.331 8.678 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.200 7.768 -1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.777 9.431 -2.026 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.641 9.131 -0.500 1.00 0.00 H new ATOM 29 N LEU A 3 4.460 7.921 2.202 1.00 0.00 N ATOM 30 CA LEU A 3 4.575 7.000 3.324 1.00 0.00 C ATOM 31 C LEU A 3 4.137 5.615 2.868 1.00 0.00 C ATOM 32 O LEU A 3 3.013 5.189 3.126 1.00 0.00 O ATOM 33 CB LEU A 3 3.711 7.481 4.504 1.00 0.00 C ATOM 34 CG LEU A 3 4.189 7.066 5.908 1.00 0.00 C ATOM 35 CD1 LEU A 3 4.101 5.560 6.106 1.00 0.00 C ATOM 36 CD2 LEU A 3 5.612 7.552 6.150 1.00 0.00 C ATOM 0 H LEU A 3 3.876 7.579 1.439 1.00 0.00 H new ATOM 0 HA LEU A 3 5.610 6.961 3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.656 8.569 4.468 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.697 7.106 4.362 1.00 0.00 H new ATOM 0 HG LEU A 3 3.527 7.535 6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.446 5.304 7.108 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.067 5.237 5.985 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.727 5.059 5.367 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.935 7.251 7.147 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.277 7.115 5.405 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.644 8.639 6.072 1.00 0.00 H new ATOM 48 N CYS A 4 5.024 4.933 2.159 1.00 0.00 N ATOM 49 CA CYS A 4 4.731 3.605 1.639 1.00 0.00 C ATOM 50 C CYS A 4 4.435 2.625 2.772 1.00 0.00 C ATOM 51 O CYS A 4 5.102 2.637 3.806 1.00 0.00 O ATOM 52 CB CYS A 4 5.902 3.089 0.807 1.00 0.00 C ATOM 53 SG CYS A 4 6.499 4.254 -0.463 1.00 0.00 S ATOM 0 H CYS A 4 5.956 5.278 1.930 1.00 0.00 H new ATOM 0 HA CYS A 4 3.847 3.682 1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.728 2.846 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.604 2.161 0.319 1.00 0.00 H new ATOM 58 N TYR A 5 3.437 1.780 2.565 1.00 0.00 N ATOM 59 CA TYR A 5 3.051 0.793 3.559 1.00 0.00 C ATOM 60 C TYR A 5 2.479 -0.445 2.884 1.00 0.00 C ATOM 61 O TYR A 5 2.030 -0.384 1.737 1.00 0.00 O ATOM 62 CB TYR A 5 2.049 1.380 4.570 1.00 0.00 C ATOM 63 CG TYR A 5 0.775 1.957 3.973 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.167 1.149 3.342 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.503 3.316 4.073 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.334 1.680 2.824 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.663 3.852 3.564 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.578 3.030 2.939 1.00 0.00 C ATOM 69 OH TYR A 5 -2.743 3.565 2.439 1.00 0.00 O ATOM 0 H TYR A 5 2.877 1.759 1.712 1.00 0.00 H new ATOM 0 HA TYR A 5 3.944 0.503 4.112 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.775 0.598 5.279 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.550 2.164 5.138 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.017 0.088 3.256 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.217 3.965 4.558 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.050 1.039 2.332 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.858 4.910 3.655 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.150 2.933 1.811 1.00 0.00 H new ATOM 79 N CYS A 6 2.521 -1.564 3.584 1.00 0.00 N ATOM 80 CA CYS A 6 2.023 -2.818 3.046 1.00 0.00 C ATOM 81 C CYS A 6 0.525 -2.971 3.283 1.00 0.00 C ATOM 82 O CYS A 6 0.072 -3.079 4.424 1.00 0.00 O ATOM 83 CB CYS A 6 2.770 -3.990 3.675 1.00 0.00 C ATOM 84 SG CYS A 6 4.565 -3.967 3.369 1.00 0.00 S ATOM 0 H CYS A 6 2.896 -1.630 4.530 1.00 0.00 H new ATOM 0 HA CYS A 6 2.195 -2.812 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.594 -3.986 4.751 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.357 -4.922 3.288 1.00 0.00 H new ATOM 89 N GLY A 7 -0.231 -3.002 2.198 1.00 0.00 N ATOM 90 CA GLY A 7 -1.662 -3.169 2.287 1.00 0.00 C ATOM 91 C GLY A 7 -2.037 -4.633 2.368 1.00 0.00 C ATOM 92 O GLY A 7 -1.498 -5.461 1.628 1.00 0.00 O ATOM 0 H GLY A 7 0.128 -2.913 1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.038 -2.645 3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.139 -2.716 1.418 1.00 0.00 H new ATOM 96 N LYS A 8 -2.957 -4.951 3.266 1.00 0.00 N ATOM 97 CA LYS A 8 -3.408 -6.322 3.448 1.00 0.00 C ATOM 98 C LYS A 8 -4.536 -6.642 2.478 1.00 0.00 C ATOM 99 O LYS A 8 -5.624 -6.062 2.553 1.00 0.00 O ATOM 100 CB LYS A 8 -3.857 -6.545 4.897 1.00 0.00 C ATOM 101 CG LYS A 8 -4.748 -5.437 5.444 1.00 0.00 C ATOM 102 CD LYS A 8 -5.219 -5.739 6.859 1.00 0.00 C ATOM 103 CE LYS A 8 -6.148 -6.942 6.896 1.00 0.00 C ATOM 104 NZ LYS A 8 -7.373 -6.722 6.078 1.00 0.00 N ATOM 0 H LYS A 8 -3.408 -4.275 3.883 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.577 -6.995 3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.392 -7.493 4.960 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.975 -6.635 5.531 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.202 -4.494 5.436 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.612 -5.310 4.792 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.356 -5.926 7.498 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.734 -4.868 7.265 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.619 -7.821 6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.433 -7.150 7.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.094 -7.426 6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.743 -5.767 6.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.139 -6.819 5.069 1.00 0.00 H new ATOM 118 N GLY A 9 -4.269 -7.556 1.560 1.00 0.00 N ATOM 119 CA GLY A 9 -5.255 -7.936 0.571 1.00 0.00 C ATOM 120 C GLY A 9 -5.301 -6.963 -0.590 1.00 0.00 C ATOM 121 O GLY A 9 -5.288 -7.374 -1.748 1.00 0.00 O ATOM 0 H GLY A 9 -3.378 -8.046 1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.028 -8.935 0.198 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.238 -7.987 1.040 1.00 0.00 H new ATOM 125 N HIS A 10 -5.344 -5.671 -0.272 1.00 0.00 N ATOM 126 CA HIS A 10 -5.379 -4.610 -1.279 1.00 0.00 C ATOM 127 C HIS A 10 -5.435 -3.244 -0.606 1.00 0.00 C ATOM 128 O HIS A 10 -6.160 -3.055 0.375 1.00 0.00 O ATOM 129 CB HIS A 10 -6.566 -4.769 -2.251 1.00 0.00 C ATOM 130 CG HIS A 10 -7.902 -4.975 -1.595 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.450 -4.091 -0.690 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.807 -5.971 -1.736 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.632 -4.535 -0.302 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.873 -5.674 -0.923 1.00 0.00 N ATOM 0 H HIS A 10 -5.356 -5.329 0.689 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.463 -4.690 -1.864 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.621 -3.882 -2.882 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.367 -5.615 -2.908 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -8.011 -3.228 -0.370 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.709 -6.839 -2.371 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.289 -4.049 0.403 1.00 0.00 H new ATOM 143 N CYS A 11 -4.667 -2.304 -1.130 1.00 0.00 N ATOM 144 CA CYS A 11 -4.619 -0.954 -0.584 1.00 0.00 C ATOM 145 C CYS A 11 -5.817 -0.125 -1.064 1.00 0.00 C ATOM 146 O CYS A 11 -6.876 -0.675 -1.397 1.00 0.00 O ATOM 147 CB CYS A 11 -3.297 -0.295 -0.991 1.00 0.00 C ATOM 148 SG CYS A 11 -1.828 -1.299 -0.589 1.00 0.00 S ATOM 0 H CYS A 11 -4.063 -2.451 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.675 -1.004 0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.312 -0.101 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.214 0.671 -0.494 1.00 0.00 H new ATOM 153 N LYS A 12 -5.654 1.189 -1.098 1.00 0.00 N ATOM 154 CA LYS A 12 -6.711 2.088 -1.536 1.00 0.00 C ATOM 155 C LYS A 12 -6.393 2.640 -2.922 1.00 0.00 C ATOM 156 O LYS A 12 -5.216 2.757 -3.300 1.00 0.00 O ATOM 157 CB LYS A 12 -6.885 3.247 -0.547 1.00 0.00 C ATOM 158 CG LYS A 12 -7.106 2.821 0.901 1.00 0.00 C ATOM 159 CD LYS A 12 -8.578 2.587 1.218 1.00 0.00 C ATOM 160 CE LYS A 12 -9.121 1.338 0.544 1.00 0.00 C ATOM 161 NZ LYS A 12 -10.554 1.114 0.879 1.00 0.00 N ATOM 0 H LYS A 12 -4.791 1.660 -0.825 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.641 1.522 -1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.001 3.882 -0.594 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.732 3.855 -0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.545 1.908 1.098 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.711 3.588 1.567 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.706 2.500 2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.159 3.452 0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.009 1.429 -0.536 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.535 0.473 0.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.892 0.254 0.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.657 1.003 1.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.116 1.929 0.561 1.00 0.00 H new ATOM 175 N ARG A 13 -7.451 2.979 -3.668 1.00 0.00 N ATOM 176 CA ARG A 13 -7.326 3.531 -5.019 1.00 0.00 C ATOM 177 C ARG A 13 -6.716 4.935 -4.972 1.00 0.00 C ATOM 178 O ARG A 13 -7.349 5.930 -5.328 1.00 0.00 O ATOM 179 CB ARG A 13 -8.695 3.561 -5.711 1.00 0.00 C ATOM 180 CG ARG A 13 -8.632 3.946 -7.183 1.00 0.00 C ATOM 181 CD ARG A 13 -10.019 4.053 -7.798 1.00 0.00 C ATOM 182 NE ARG A 13 -10.705 2.760 -7.858 1.00 0.00 N ATOM 183 CZ ARG A 13 -11.933 2.592 -8.352 1.00 0.00 C ATOM 184 NH1 ARG A 13 -12.617 3.635 -8.811 1.00 0.00 N ATOM 185 NH2 ARG A 13 -12.480 1.378 -8.385 1.00 0.00 N ATOM 0 H ARG A 13 -8.415 2.878 -3.352 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.661 2.888 -5.596 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.158 2.578 -5.622 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.341 4.267 -5.188 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.113 4.899 -7.288 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.049 3.204 -7.728 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.619 4.753 -7.216 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.937 4.464 -8.804 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.215 1.940 -7.501 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.203 4.567 -8.786 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.556 3.503 -9.188 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.960 0.575 -8.032 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.419 1.252 -8.763 1.00 0.00 H new ATOM 199 N GLY A 14 -5.486 4.986 -4.511 1.00 0.00 N ATOM 200 CA GLY A 14 -4.760 6.220 -4.382 1.00 0.00 C ATOM 201 C GLY A 14 -3.286 5.947 -4.215 1.00 0.00 C ATOM 202 O GLY A 14 -2.445 6.693 -4.726 1.00 0.00 O ATOM 0 H GLY A 14 -4.962 4.163 -4.214 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.924 6.840 -5.263 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.132 6.780 -3.524 1.00 0.00 H new ATOM 206 N GLU A 15 -2.965 4.866 -3.511 1.00 0.00 N ATOM 207 CA GLU A 15 -1.573 4.498 -3.301 1.00 0.00 C ATOM 208 C GLU A 15 -1.028 3.792 -4.534 1.00 0.00 C ATOM 209 O GLU A 15 -1.703 2.958 -5.134 1.00 0.00 O ATOM 210 CB GLU A 15 -1.404 3.599 -2.072 1.00 0.00 C ATOM 211 CG GLU A 15 -1.945 4.193 -0.792 1.00 0.00 C ATOM 212 CD GLU A 15 -3.398 3.868 -0.572 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.688 2.739 -0.118 1.00 0.00 O ATOM 214 OE2 GLU A 15 -4.250 4.725 -0.878 1.00 0.00 O ATOM 0 H GLU A 15 -3.643 4.237 -3.081 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.011 5.416 -3.126 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.905 2.649 -2.259 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.345 3.380 -1.939 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.362 3.822 0.051 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.818 5.275 -0.816 1.00 0.00 H new ATOM 221 N ARG A 16 0.196 4.124 -4.910 1.00 0.00 N ATOM 222 CA ARG A 16 0.822 3.504 -6.064 1.00 0.00 C ATOM 223 C ARG A 16 1.486 2.200 -5.650 1.00 0.00 C ATOM 224 O ARG A 16 2.261 2.174 -4.694 1.00 0.00 O ATOM 225 CB ARG A 16 1.855 4.439 -6.707 1.00 0.00 C ATOM 226 CG ARG A 16 1.244 5.580 -7.510 1.00 0.00 C ATOM 227 CD ARG A 16 0.653 6.662 -6.614 1.00 0.00 C ATOM 228 NE ARG A 16 -0.049 7.689 -7.388 1.00 0.00 N ATOM 229 CZ ARG A 16 -1.246 7.513 -7.957 1.00 0.00 C ATOM 230 NH1 ARG A 16 -1.929 6.391 -7.752 1.00 0.00 N ATOM 231 NH2 ARG A 16 -1.771 8.474 -8.710 1.00 0.00 N ATOM 0 H ARG A 16 0.774 4.817 -4.434 1.00 0.00 H new ATOM 0 HA ARG A 16 0.048 3.300 -6.803 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.488 4.858 -5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.502 3.854 -7.361 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.007 6.019 -8.152 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.465 5.186 -8.163 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.037 6.208 -5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.449 7.127 -6.032 1.00 0.00 H new ATOM 0 HE ARG A 16 0.404 8.596 -7.500 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.540 5.659 -7.158 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.842 6.263 -8.189 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.261 9.345 -8.854 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.684 8.340 -9.144 1.00 0.00 H new ATOM 245 N VAL A 17 1.173 1.128 -6.358 1.00 0.00 N ATOM 246 CA VAL A 17 1.742 -0.175 -6.050 1.00 0.00 C ATOM 247 C VAL A 17 3.236 -0.199 -6.371 1.00 0.00 C ATOM 248 O VAL A 17 3.660 0.162 -7.469 1.00 0.00 O ATOM 249 CB VAL A 17 1.004 -1.313 -6.801 1.00 0.00 C ATOM 250 CG1 VAL A 17 1.026 -1.090 -8.308 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.597 -2.669 -6.446 1.00 0.00 C ATOM 0 H VAL A 17 0.529 1.133 -7.149 1.00 0.00 H new ATOM 0 HA VAL A 17 1.612 -0.347 -4.982 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.038 -1.300 -6.480 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.500 -1.906 -8.804 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.535 -0.146 -8.543 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.058 -1.059 -8.656 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.063 -3.452 -6.985 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.650 -2.690 -6.725 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.503 -2.838 -5.373 1.00 0.00 H new ATOM 261 N ARG A 18 4.026 -0.608 -5.393 1.00 0.00 N ATOM 262 CA ARG A 18 5.469 -0.673 -5.549 1.00 0.00 C ATOM 263 C ARG A 18 5.908 -2.118 -5.755 1.00 0.00 C ATOM 264 O ARG A 18 6.864 -2.394 -6.479 1.00 0.00 O ATOM 265 CB ARG A 18 6.159 -0.073 -4.321 1.00 0.00 C ATOM 266 CG ARG A 18 7.664 0.071 -4.469 1.00 0.00 C ATOM 267 CD ARG A 18 8.026 0.997 -5.621 1.00 0.00 C ATOM 268 NE ARG A 18 9.474 1.191 -5.742 1.00 0.00 N ATOM 269 CZ ARG A 18 10.219 1.879 -4.870 1.00 0.00 C ATOM 270 NH1 ARG A 18 9.649 2.497 -3.838 1.00 0.00 N ATOM 271 NH2 ARG A 18 11.536 1.962 -5.042 1.00 0.00 N ATOM 0 H ARG A 18 3.689 -0.902 -4.476 1.00 0.00 H new ATOM 0 HA ARG A 18 5.757 -0.094 -6.426 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.728 0.907 -4.117 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.947 -0.700 -3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.086 0.460 -3.542 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.110 -0.910 -4.636 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.637 0.585 -6.552 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.543 1.963 -5.474 1.00 0.00 H new ATOM 0 HE ARG A 18 9.945 0.773 -6.545 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.638 2.447 -3.709 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.223 3.020 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.976 1.501 -5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.105 2.486 -4.378 1.00 0.00 H new ATOM 285 N GLY A 19 5.198 -3.031 -5.108 1.00 0.00 N ATOM 286 CA GLY A 19 5.508 -4.441 -5.219 1.00 0.00 C ATOM 287 C GLY A 19 4.735 -5.255 -4.208 1.00 0.00 C ATOM 288 O GLY A 19 3.657 -4.849 -3.775 1.00 0.00 O ATOM 0 H GLY A 19 4.405 -2.817 -4.503 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.273 -4.789 -6.225 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.577 -4.593 -5.070 1.00 0.00 H new ATOM 292 N THR A 20 5.281 -6.391 -3.814 1.00 0.00 N ATOM 293 CA THR A 20 4.631 -7.248 -2.838 1.00 0.00 C ATOM 294 C THR A 20 5.470 -7.363 -1.573 1.00 0.00 C ATOM 295 O THR A 20 6.694 -7.472 -1.641 1.00 0.00 O ATOM 296 CB THR A 20 4.378 -8.653 -3.408 1.00 0.00 C ATOM 297 OG1 THR A 20 5.555 -9.124 -4.078 1.00 0.00 O ATOM 298 CG2 THR A 20 3.199 -8.647 -4.372 1.00 0.00 C ATOM 0 H THR A 20 6.175 -6.743 -4.156 1.00 0.00 H new ATOM 0 HA THR A 20 3.673 -6.789 -2.595 1.00 0.00 H new ATOM 0 HB THR A 20 4.138 -9.321 -2.581 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.390 -10.020 -4.438 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.042 -9.653 -4.761 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.302 -8.316 -3.848 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.408 -7.967 -5.198 1.00 0.00 H new ATOM 306 N CYS A 21 4.810 -7.344 -0.428 1.00 0.00 N ATOM 307 CA CYS A 21 5.500 -7.453 0.851 1.00 0.00 C ATOM 308 C CYS A 21 5.568 -8.905 1.300 1.00 0.00 C ATOM 309 O CYS A 21 6.571 -9.350 1.853 1.00 0.00 O ATOM 310 CB CYS A 21 4.799 -6.612 1.917 1.00 0.00 C ATOM 311 SG CYS A 21 4.746 -4.833 1.543 1.00 0.00 S ATOM 0 H CYS A 21 3.797 -7.254 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 21 6.514 -7.077 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.779 -6.977 2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.307 -6.757 2.871 1.00 0.00 H new ATOM 316 N GLY A 22 4.493 -9.639 1.056 1.00 0.00 N ATOM 317 CA GLY A 22 4.450 -11.030 1.437 1.00 0.00 C ATOM 318 C GLY A 22 3.118 -11.660 1.109 1.00 0.00 C ATOM 319 O GLY A 22 2.419 -11.204 0.199 1.00 0.00 O ATOM 0 H GLY A 22 3.649 -9.293 0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.245 -11.572 0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.641 -11.120 2.506 1.00 0.00 H new ATOM 323 N ILE A 23 2.763 -12.702 1.849 1.00 0.00 N ATOM 324 CA ILE A 23 1.505 -13.399 1.629 1.00 0.00 C ATOM 325 C ILE A 23 0.310 -12.466 1.790 1.00 0.00 C ATOM 326 O ILE A 23 0.021 -11.982 2.881 1.00 0.00 O ATOM 327 CB ILE A 23 1.345 -14.615 2.568 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.640 -14.228 4.023 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.255 -15.750 2.117 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.408 -15.352 5.013 1.00 0.00 C ATOM 0 H ILE A 23 3.330 -13.083 2.607 1.00 0.00 H new ATOM 0 HA ILE A 23 1.532 -13.760 0.601 1.00 0.00 H new ATOM 0 HB ILE A 23 0.311 -14.956 2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.676 -13.898 4.099 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.014 -13.379 4.298 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.134 -16.602 2.786 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.991 -16.046 1.102 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.292 -15.416 2.140 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.637 -15.003 6.020 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.366 -15.668 4.967 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.054 -16.194 4.765 1.00 0.00 H new ATOM 342 N ARG A 24 -0.371 -12.231 0.674 1.00 0.00 N ATOM 343 CA ARG A 24 -1.549 -11.367 0.621 1.00 0.00 C ATOM 344 C ARG A 24 -1.232 -9.929 1.038 1.00 0.00 C ATOM 345 O ARG A 24 -2.115 -9.206 1.503 1.00 0.00 O ATOM 346 CB ARG A 24 -2.675 -11.932 1.495 1.00 0.00 C ATOM 347 CG ARG A 24 -3.046 -13.368 1.159 1.00 0.00 C ATOM 348 CD ARG A 24 -4.196 -13.867 2.019 1.00 0.00 C ATOM 349 NE ARG A 24 -5.458 -13.202 1.693 1.00 0.00 N ATOM 350 CZ ARG A 24 -6.617 -13.463 2.299 1.00 0.00 C ATOM 351 NH1 ARG A 24 -6.667 -14.346 3.292 1.00 0.00 N ATOM 352 NH2 ARG A 24 -7.726 -12.836 1.916 1.00 0.00 N ATOM 0 H ARG A 24 -0.121 -12.637 -0.228 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.878 -11.343 -0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.373 -11.879 2.541 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.558 -11.303 1.386 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.322 -13.436 0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.178 -14.011 1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.308 -14.943 1.884 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.960 -13.701 3.070 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.451 -12.496 0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.818 -14.825 3.592 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.554 -14.544 3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.691 -12.155 1.158 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.612 -13.037 2.380 1.00 0.00 H new ATOM 366 N PHE A 25 0.013 -9.500 0.851 1.00 0.00 N ATOM 367 CA PHE A 25 0.398 -8.132 1.194 1.00 0.00 C ATOM 368 C PHE A 25 1.115 -7.466 0.033 1.00 0.00 C ATOM 369 O PHE A 25 1.990 -8.061 -0.601 1.00 0.00 O ATOM 370 CB PHE A 25 1.296 -8.068 2.428 1.00 0.00 C ATOM 371 CG PHE A 25 0.561 -8.108 3.741 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.202 -9.206 4.104 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.637 -7.035 4.616 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.874 -9.234 5.311 1.00 0.00 C ATOM 375 CE2 PHE A 25 -0.032 -7.057 5.824 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.789 -8.159 6.172 1.00 0.00 C ATOM 0 H PHE A 25 0.766 -10.072 0.468 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.528 -7.603 1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.998 -8.901 2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.886 -7.152 2.385 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.272 -10.051 3.435 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.227 -6.171 4.349 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.465 -10.097 5.580 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.037 -6.214 6.496 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.313 -8.179 7.116 1.00 0.00 H new ATOM 386 N LEU A 26 0.746 -6.225 -0.226 1.00 0.00 N ATOM 387 CA LEU A 26 1.345 -5.453 -1.310 1.00 0.00 C ATOM 388 C LEU A 26 1.894 -4.134 -0.793 1.00 0.00 C ATOM 389 O LEU A 26 1.297 -3.499 0.067 1.00 0.00 O ATOM 390 CB LEU A 26 0.329 -5.181 -2.427 1.00 0.00 C ATOM 391 CG LEU A 26 0.025 -6.363 -3.355 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.919 -7.357 -2.692 1.00 0.00 C ATOM 393 CD2 LEU A 26 -0.559 -5.867 -4.668 1.00 0.00 C ATOM 0 H LEU A 26 0.030 -5.724 0.300 1.00 0.00 H new ATOM 0 HA LEU A 26 2.163 -6.047 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.605 -4.852 -1.971 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.697 -4.353 -3.033 1.00 0.00 H new ATOM 0 HG LEU A 26 0.962 -6.880 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.115 -8.183 -3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.461 -7.741 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.857 -6.859 -2.446 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.770 -6.717 -5.317 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.482 -5.322 -4.473 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.156 -5.206 -5.157 1.00 0.00 H new ATOM 405 N TYR A 27 3.030 -3.726 -1.329 1.00 0.00 N ATOM 406 CA TYR A 27 3.655 -2.474 -0.932 1.00 0.00 C ATOM 407 C TYR A 27 3.024 -1.330 -1.716 1.00 0.00 C ATOM 408 O TYR A 27 3.035 -1.342 -2.946 1.00 0.00 O ATOM 409 CB TYR A 27 5.162 -2.543 -1.193 1.00 0.00 C ATOM 410 CG TYR A 27 5.981 -1.578 -0.363 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.706 -1.383 0.985 1.00 0.00 C ATOM 412 CD2 TYR A 27 7.039 -0.876 -0.924 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.461 -0.515 1.749 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.798 -0.005 -0.167 1.00 0.00 C ATOM 415 CZ TYR A 27 7.506 0.172 1.168 1.00 0.00 C ATOM 416 OH TYR A 27 8.259 1.040 1.924 1.00 0.00 O ATOM 0 H TYR A 27 3.541 -4.245 -2.043 1.00 0.00 H new ATOM 0 HA TYR A 27 3.499 -2.302 0.133 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.507 -3.558 -0.996 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.346 -2.343 -2.249 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.888 -1.919 1.443 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.273 -1.013 -1.970 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.234 -0.375 2.796 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.617 0.535 -0.619 1.00 0.00 H new ATOM 0 HH TYR A 27 8.956 1.442 1.364 1.00 0.00 H new ATOM 426 N CYS A 28 2.453 -0.361 -1.016 1.00 0.00 N ATOM 427 CA CYS A 28 1.797 0.758 -1.677 1.00 0.00 C ATOM 428 C CYS A 28 2.318 2.097 -1.168 1.00 0.00 C ATOM 429 O CYS A 28 2.460 2.304 0.036 1.00 0.00 O ATOM 430 CB CYS A 28 0.285 0.686 -1.455 1.00 0.00 C ATOM 431 SG CYS A 28 -0.497 -0.847 -2.054 1.00 0.00 S ATOM 0 H CYS A 28 2.430 -0.326 0.003 1.00 0.00 H new ATOM 0 HA CYS A 28 2.020 0.686 -2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.082 0.789 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.183 1.536 -1.952 1.00 0.00 H new ATOM 436 N CYS A 29 2.587 3.006 -2.095 1.00 0.00 N ATOM 437 CA CYS A 29 3.071 4.336 -1.759 1.00 0.00 C ATOM 438 C CYS A 29 1.985 5.371 -2.053 1.00 0.00 C ATOM 439 O CYS A 29 1.719 5.695 -3.213 1.00 0.00 O ATOM 440 CB CYS A 29 4.339 4.655 -2.551 1.00 0.00 C ATOM 441 SG CYS A 29 5.736 3.536 -2.202 1.00 0.00 S ATOM 0 H CYS A 29 2.476 2.843 -3.096 1.00 0.00 H new ATOM 0 HA CYS A 29 3.312 4.368 -0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.110 4.612 -3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.644 5.678 -2.332 1.00 0.00 H new ATOM 446 N PRO A 30 1.318 5.878 -1.007 1.00 0.00 N ATOM 447 CA PRO A 30 0.234 6.852 -1.151 1.00 0.00 C ATOM 448 C PRO A 30 0.708 8.268 -1.450 1.00 0.00 C ATOM 449 O PRO A 30 1.757 8.708 -0.976 1.00 0.00 O ATOM 450 CB PRO A 30 -0.462 6.798 0.202 1.00 0.00 C ATOM 451 CG PRO A 30 0.611 6.420 1.161 1.00 0.00 C ATOM 452 CD PRO A 30 1.544 5.513 0.404 1.00 0.00 C ATOM 0 HA PRO A 30 -0.404 6.606 -2.000 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.903 7.761 0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.270 6.067 0.203 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.136 7.302 1.527 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.195 5.913 2.032 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.582 5.671 0.697 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.318 4.463 0.587 1.00 0.00 H new ATOM 460 N ARG A 31 -0.095 8.975 -2.230 1.00 0.00 N ATOM 461 CA ARG A 31 0.191 10.357 -2.604 1.00 0.00 C ATOM 462 C ARG A 31 -0.379 11.331 -1.574 1.00 0.00 C ATOM 463 O ARG A 31 -1.185 12.207 -1.899 1.00 0.00 O ATOM 464 CB ARG A 31 -0.351 10.669 -4.010 1.00 0.00 C ATOM 465 CG ARG A 31 -1.520 9.794 -4.457 1.00 0.00 C ATOM 466 CD ARG A 31 -2.803 10.082 -3.687 1.00 0.00 C ATOM 467 NE ARG A 31 -3.286 11.447 -3.898 1.00 0.00 N ATOM 468 CZ ARG A 31 -4.485 11.881 -3.508 1.00 0.00 C ATOM 469 NH1 ARG A 31 -5.338 11.047 -2.918 1.00 0.00 N ATOM 470 NH2 ARG A 31 -4.833 13.149 -3.713 1.00 0.00 N ATOM 0 H ARG A 31 -0.963 8.610 -2.623 1.00 0.00 H new ATOM 0 HA ARG A 31 1.274 10.482 -2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.665 11.712 -4.039 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.461 10.560 -4.729 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.698 9.950 -5.521 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.252 8.745 -4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.574 9.375 -3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.629 9.922 -2.623 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.668 12.106 -4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.075 10.074 -2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.255 11.381 -2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.183 13.789 -4.169 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.750 13.481 -3.415 1.00 0.00 H new ATOM 484 N ARG A 32 0.044 11.171 -0.331 1.00 0.00 N ATOM 485 CA ARG A 32 -0.412 12.027 0.751 1.00 0.00 C ATOM 486 C ARG A 32 0.785 12.510 1.556 1.00 0.00 C ATOM 487 O ARG A 32 1.826 11.828 1.523 1.00 0.00 O ATOM 488 CB ARG A 32 -1.388 11.263 1.654 1.00 0.00 C ATOM 489 CG ARG A 32 -2.127 12.137 2.664 1.00 0.00 C ATOM 490 CD ARG A 32 -3.143 13.054 1.988 1.00 0.00 C ATOM 491 NE ARG A 32 -2.514 14.147 1.241 1.00 0.00 N ATOM 492 CZ ARG A 32 -1.958 15.224 1.806 1.00 0.00 C ATOM 493 NH1 ARG A 32 -2.005 15.388 3.126 1.00 0.00 N ATOM 494 NH2 ARG A 32 -1.363 16.138 1.047 1.00 0.00 N ATOM 495 OXT ARG A 32 0.696 13.570 2.207 1.00 0.00 O ATOM 0 H ARG A 32 0.707 10.451 -0.045 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.932 12.889 0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.120 10.753 1.028 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.838 10.492 2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.637 11.502 3.389 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.407 12.739 3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.762 12.466 1.310 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.807 13.472 2.744 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.499 14.082 0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.466 14.691 3.710 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.580 16.211 3.553 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.331 16.018 0.035 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.939 16.960 1.477 1.00 0.00 H new TER 509 ARG A 32