USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 133 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 9 LYS NZ :NH3+ 162:sc= -0.0564 (180deg=-0.449) USER MOD Single : A 10 SER OG : rot 101:sc= 0.615 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 92:sc= 0.16 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -152:sc= -3.2! (180deg=-4.64!) USER MOD Single : A 19 HIS :FLIP no HE2:sc= -3.36 F(o=-4.6!,f=-3.4) USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 -1.408 2.874 1.199 1.00 0.00 N ATOM 40 CA LEU A 3 -1.385 1.538 1.873 1.00 0.00 C ATOM 41 C LEU A 3 0.030 1.392 2.437 1.00 0.00 C ATOM 42 O LEU A 3 0.251 1.156 3.606 1.00 0.00 O ATOM 43 CB LEU A 3 -1.634 0.376 0.861 1.00 0.00 C ATOM 44 CG LEU A 3 -2.958 0.463 0.047 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.179 0.609 0.972 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.922 1.567 -1.036 1.00 0.00 C ATOM 0 HA LEU A 3 -2.165 1.483 2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.800 0.344 0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.627 -0.566 1.409 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.059 -0.483 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.086 0.667 0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.238 -0.254 1.636 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.079 1.517 1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.871 1.582 -1.572 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.757 2.535 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.113 1.363 -1.737 1.00 0.00 H new ATOM 58 N CYS A 4 0.920 1.545 1.499 1.00 0.00 N ATOM 59 CA CYS A 4 2.392 1.474 1.671 1.00 0.00 C ATOM 60 C CYS A 4 2.898 2.412 2.774 1.00 0.00 C ATOM 61 O CYS A 4 3.449 1.979 3.768 1.00 0.00 O ATOM 62 CB CYS A 4 3.031 1.865 0.346 1.00 0.00 C ATOM 63 SG CYS A 4 2.380 1.168 -1.189 1.00 0.00 S ATOM 0 H CYS A 4 0.652 1.734 0.533 1.00 0.00 H new ATOM 0 HA CYS A 4 2.660 0.460 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.975 2.950 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.088 1.604 0.402 1.00 0.00 H new ATOM 68 N CYS A 5 2.674 3.681 2.536 1.00 0.00 N ATOM 69 CA CYS A 5 3.110 4.738 3.497 1.00 0.00 C ATOM 70 C CYS A 5 2.181 4.755 4.716 1.00 0.00 C ATOM 71 O CYS A 5 2.616 5.036 5.817 1.00 0.00 O ATOM 72 CB CYS A 5 3.073 6.106 2.788 1.00 0.00 C ATOM 73 SG CYS A 5 3.972 7.438 3.621 1.00 0.00 S ATOM 0 H CYS A 5 2.200 4.033 1.704 1.00 0.00 H new ATOM 0 HA CYS A 5 4.124 4.528 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.482 5.987 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.032 6.409 2.674 1.00 0.00 H new ATOM 78 N GLY A 6 0.929 4.452 4.474 1.00 0.00 N ATOM 79 CA GLY A 6 -0.080 4.431 5.576 1.00 0.00 C ATOM 80 C GLY A 6 0.272 3.360 6.612 1.00 0.00 C ATOM 81 O GLY A 6 0.086 3.562 7.797 1.00 0.00 O ATOM 0 H GLY A 6 0.561 4.217 3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.122 5.409 6.056 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.070 4.235 5.165 1.00 0.00 H new ATOM 85 N PHE A 7 0.771 2.253 6.122 1.00 0.00 N ATOM 86 CA PHE A 7 1.162 1.121 7.014 1.00 0.00 C ATOM 87 C PHE A 7 2.143 0.122 6.346 1.00 0.00 C ATOM 88 O PHE A 7 2.039 -0.189 5.170 1.00 0.00 O ATOM 89 CB PHE A 7 -0.138 0.401 7.468 1.00 0.00 C ATOM 90 CG PHE A 7 -0.980 -0.068 6.270 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.657 -1.231 5.605 1.00 0.00 C ATOM 92 CD2 PHE A 7 -2.073 0.665 5.847 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.410 -1.662 4.536 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.829 0.236 4.777 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.498 -0.928 4.120 1.00 0.00 C ATOM 0 H PHE A 7 0.926 2.084 5.128 1.00 0.00 H new ATOM 0 HA PHE A 7 1.703 1.527 7.869 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.120 -0.457 8.089 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.730 1.076 8.086 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.196 -1.811 5.926 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.336 1.579 6.358 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.147 -2.576 4.024 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.682 0.814 4.454 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.090 -1.264 3.281 1.00 0.00 H new ATOM 120 N LYS A 9 2.709 -2.818 6.055 1.00 0.00 N ATOM 121 CA LYS A 9 2.317 -4.119 5.443 1.00 0.00 C ATOM 122 C LYS A 9 2.400 -4.034 3.917 1.00 0.00 C ATOM 123 O LYS A 9 2.758 -5.021 3.301 1.00 0.00 O ATOM 124 CB LYS A 9 0.864 -4.515 5.846 1.00 0.00 C ATOM 125 CG LYS A 9 0.688 -4.771 7.375 1.00 0.00 C ATOM 126 CD LYS A 9 0.958 -3.519 8.250 1.00 0.00 C ATOM 127 CE LYS A 9 0.704 -3.853 9.729 1.00 0.00 C ATOM 128 NZ LYS A 9 1.620 -4.940 10.176 1.00 0.00 N ATOM 0 HA LYS A 9 3.008 -4.877 5.811 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.182 -3.723 5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.577 -5.414 5.300 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.327 -5.122 7.562 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.363 -5.570 7.681 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.986 -3.184 8.115 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.312 -2.699 7.937 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.856 -2.964 10.341 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.332 -4.161 9.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.664 -4.952 11.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.265 -5.856 9.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.572 -4.772 9.791 1.00 0.00 H new ATOM 142 N SER A 10 2.081 -2.896 3.334 1.00 0.00 N ATOM 143 CA SER A 10 2.168 -2.822 1.842 1.00 0.00 C ATOM 144 C SER A 10 3.555 -2.314 1.432 1.00 0.00 C ATOM 145 O SER A 10 4.039 -2.650 0.375 1.00 0.00 O ATOM 146 CB SER A 10 1.072 -1.877 1.338 1.00 0.00 C ATOM 147 OG SER A 10 -0.131 -2.515 1.738 1.00 0.00 O ATOM 0 H SER A 10 1.775 -2.047 3.809 1.00 0.00 H new ATOM 0 HA SER A 10 2.024 -3.809 1.402 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.165 -0.885 1.779 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.118 -1.751 0.256 1.00 0.00 H new ATOM 0 HG SER A 10 -0.472 -2.089 2.552 1.00 0.00 H new ATOM 153 N CYS A 11 4.144 -1.527 2.294 1.00 0.00 N ATOM 154 CA CYS A 11 5.502 -0.920 2.085 1.00 0.00 C ATOM 155 C CYS A 11 6.571 -1.818 1.417 1.00 0.00 C ATOM 156 O CYS A 11 7.381 -1.333 0.650 1.00 0.00 O ATOM 157 CB CYS A 11 5.971 -0.459 3.464 1.00 0.00 C ATOM 158 SG CYS A 11 7.555 0.387 3.675 1.00 0.00 S ATOM 0 H CYS A 11 3.718 -1.265 3.183 1.00 0.00 H new ATOM 0 HA CYS A 11 5.391 -0.112 1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.200 0.204 3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.992 -1.340 4.105 1.00 0.00 H new ATOM 0 HG CYS A 11 7.727 0.678 4.930 1.00 0.00 H new ATOM 163 N ARG A 12 6.542 -3.091 1.724 1.00 0.00 N ATOM 164 CA ARG A 12 7.531 -4.065 1.145 1.00 0.00 C ATOM 165 C ARG A 12 7.190 -4.516 -0.291 1.00 0.00 C ATOM 166 O ARG A 12 8.056 -4.960 -1.019 1.00 0.00 O ATOM 167 CB ARG A 12 7.584 -5.278 2.109 1.00 0.00 C ATOM 168 CG ARG A 12 8.564 -6.394 1.652 1.00 0.00 C ATOM 169 CD ARG A 12 10.013 -5.865 1.538 1.00 0.00 C ATOM 170 NE ARG A 12 10.908 -7.007 1.158 1.00 0.00 N ATOM 171 CZ ARG A 12 10.977 -7.466 -0.069 1.00 0.00 C ATOM 172 NH1 ARG A 12 10.257 -6.935 -1.019 1.00 0.00 N ATOM 173 NH2 ARG A 12 11.782 -8.463 -0.307 1.00 0.00 N ATOM 0 H ARG A 12 5.864 -3.508 2.362 1.00 0.00 H new ATOM 0 HA ARG A 12 8.501 -3.575 1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.878 -4.931 3.100 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.584 -5.701 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.532 -7.221 2.362 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.243 -6.789 0.688 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.070 -5.074 0.790 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.334 -5.431 2.485 1.00 0.00 H new ATOM 0 HE ARG A 12 11.483 -7.442 1.879 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.633 -6.155 -0.811 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.318 -7.300 -1.970 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.336 -8.864 0.450 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.858 -8.843 -1.251 1.00 0.00 H new ATOM 187 N SER A 13 5.942 -4.385 -0.658 1.00 0.00 N ATOM 188 CA SER A 13 5.459 -4.782 -2.012 1.00 0.00 C ATOM 189 C SER A 13 6.217 -4.077 -3.140 1.00 0.00 C ATOM 190 O SER A 13 6.801 -3.029 -2.940 1.00 0.00 O ATOM 191 CB SER A 13 3.970 -4.446 -2.109 1.00 0.00 C ATOM 192 OG SER A 13 3.371 -5.179 -1.050 1.00 0.00 O ATOM 0 H SER A 13 5.214 -4.006 -0.053 1.00 0.00 H new ATOM 0 HA SER A 13 5.634 -5.851 -2.134 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.797 -3.376 -1.999 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.559 -4.738 -3.076 1.00 0.00 H new ATOM 0 HG SER A 13 3.332 -4.620 -0.246 1.00 0.00 H new ATOM 198 N ARG A 14 6.173 -4.692 -4.295 1.00 0.00 N ATOM 199 CA ARG A 14 6.860 -4.130 -5.498 1.00 0.00 C ATOM 200 C ARG A 14 6.127 -2.843 -5.907 1.00 0.00 C ATOM 201 O ARG A 14 6.736 -1.913 -6.399 1.00 0.00 O ATOM 202 CB ARG A 14 6.809 -5.186 -6.619 1.00 0.00 C ATOM 203 CG ARG A 14 7.554 -4.672 -7.875 1.00 0.00 C ATOM 204 CD ARG A 14 7.539 -5.759 -8.974 1.00 0.00 C ATOM 205 NE ARG A 14 8.215 -6.993 -8.458 1.00 0.00 N ATOM 206 CZ ARG A 14 9.518 -7.068 -8.320 1.00 0.00 C ATOM 207 NH1 ARG A 14 10.282 -6.056 -8.632 1.00 0.00 N ATOM 208 NH2 ARG A 14 10.021 -8.181 -7.861 1.00 0.00 N ATOM 0 H ARG A 14 5.683 -5.572 -4.457 1.00 0.00 H new ATOM 0 HA ARG A 14 7.903 -3.889 -5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.262 -6.115 -6.274 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.772 -5.411 -6.869 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.080 -3.763 -8.244 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.582 -4.414 -7.619 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.513 -5.986 -9.263 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.049 -5.397 -9.867 1.00 0.00 H new ATOM 0 HE ARG A 14 7.644 -7.800 -8.206 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.867 -5.195 -8.988 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.293 -6.127 -8.520 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.406 -8.958 -7.622 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.030 -8.274 -7.741 1.00 0.00 H new ATOM 222 N GLN A 15 4.836 -2.841 -5.684 1.00 0.00 N ATOM 223 CA GLN A 15 3.986 -1.657 -6.025 1.00 0.00 C ATOM 224 C GLN A 15 4.396 -0.493 -5.110 1.00 0.00 C ATOM 225 O GLN A 15 4.423 0.648 -5.529 1.00 0.00 O ATOM 226 CB GLN A 15 2.513 -2.036 -5.799 1.00 0.00 C ATOM 227 CG GLN A 15 1.590 -0.851 -6.149 1.00 0.00 C ATOM 228 CD GLN A 15 0.137 -1.267 -5.900 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.631 -1.484 -6.816 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.278 -1.389 -4.669 1.00 0.00 N ATOM 0 H GLN A 15 4.326 -3.623 -5.273 1.00 0.00 H new ATOM 0 HA GLN A 15 4.118 -1.357 -7.065 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.255 -2.899 -6.413 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.362 -2.328 -4.760 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.844 0.017 -5.541 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.726 -0.561 -7.191 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.361 -1.208 -3.895 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.242 -1.665 -4.481 1.00 0.00 H new ATOM 239 N CYS A 16 4.694 -0.846 -3.884 1.00 0.00 N ATOM 240 CA CYS A 16 5.119 0.144 -2.851 1.00 0.00 C ATOM 241 C CYS A 16 6.612 0.487 -2.880 1.00 0.00 C ATOM 242 O CYS A 16 7.020 1.506 -2.360 1.00 0.00 O ATOM 243 CB CYS A 16 4.788 -0.408 -1.494 1.00 0.00 C ATOM 244 SG CYS A 16 3.050 -0.727 -1.134 1.00 0.00 S ATOM 0 H CYS A 16 4.658 -1.809 -3.549 1.00 0.00 H new ATOM 0 HA CYS A 16 4.582 1.067 -3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.336 -1.342 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.166 0.288 -0.745 1.00 0.00 H new ATOM 249 N LYS A 17 7.377 -0.381 -3.486 1.00 0.00 N ATOM 250 CA LYS A 17 8.855 -0.182 -3.591 1.00 0.00 C ATOM 251 C LYS A 17 9.290 1.202 -4.164 1.00 0.00 C ATOM 252 O LYS A 17 10.218 1.783 -3.636 1.00 0.00 O ATOM 253 CB LYS A 17 9.408 -1.341 -4.462 1.00 0.00 C ATOM 254 CG LYS A 17 10.956 -1.351 -4.498 1.00 0.00 C ATOM 255 CD LYS A 17 11.612 -1.526 -3.088 1.00 0.00 C ATOM 256 CE LYS A 17 11.244 -2.869 -2.388 1.00 0.00 C ATOM 257 NZ LYS A 17 9.792 -2.959 -2.051 1.00 0.00 N ATOM 0 H LYS A 17 7.034 -1.237 -3.922 1.00 0.00 H new ATOM 0 HA LYS A 17 9.270 -0.191 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.048 -2.292 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.022 -1.248 -5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.291 -2.159 -5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.307 -0.419 -4.940 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.695 -1.465 -3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.306 -0.698 -2.449 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.515 -3.700 -3.039 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.832 -2.973 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.665 -3.575 -1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.426 -2.010 -1.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.272 -3.356 -2.860 1.00 0.00 H new ATOM 286 N HIS A 19 7.752 3.970 -3.848 1.00 0.00 N ATOM 287 CA HIS A 19 7.174 5.097 -3.044 1.00 0.00 C ATOM 288 C HIS A 19 8.258 5.858 -2.287 1.00 0.00 C ATOM 289 O HIS A 19 9.253 5.288 -1.890 1.00 0.00 O ATOM 290 CB HIS A 19 6.146 4.550 -2.030 1.00 0.00 C ATOM 291 CG HIS A 19 4.924 3.981 -2.763 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.797 3.336 -3.983 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.715 4.029 -2.307 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.535 3.029 -4.208 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.905 3.474 -3.151 1.00 0.00 N flip ATOM 0 HA HIS A 19 6.689 5.781 -3.740 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.606 3.773 -1.419 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.834 5.345 -1.353 1.00 0.00 H new ATOM 0 HD1 HIS A 19 5.569 3.129 -4.616 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.424 4.467 -1.363 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.117 2.526 -5.067 1.00 0.00 H new ATOM 303 N ARG A 20 8.028 7.133 -2.109 1.00 0.00 N ATOM 304 CA ARG A 20 9.011 7.994 -1.383 1.00 0.00 C ATOM 305 C ARG A 20 9.060 7.631 0.111 1.00 0.00 C ATOM 306 O ARG A 20 9.988 8.004 0.803 1.00 0.00 O ATOM 307 CB ARG A 20 8.610 9.486 -1.549 1.00 0.00 C ATOM 308 CG ARG A 20 8.740 9.998 -3.019 1.00 0.00 C ATOM 309 CD ARG A 20 7.831 9.251 -4.025 1.00 0.00 C ATOM 310 NE ARG A 20 8.000 9.882 -5.372 1.00 0.00 N ATOM 311 CZ ARG A 20 7.348 10.965 -5.720 1.00 0.00 C ATOM 312 NH1 ARG A 20 6.516 11.541 -4.892 1.00 0.00 N ATOM 313 NH2 ARG A 20 7.555 11.446 -6.914 1.00 0.00 N ATOM 0 H ARG A 20 7.194 7.619 -2.438 1.00 0.00 H new ATOM 0 HA ARG A 20 10.001 7.828 -1.807 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.581 9.618 -1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.237 10.098 -0.901 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.499 11.061 -3.046 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.777 9.898 -3.338 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.097 8.195 -4.065 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.789 9.306 -3.708 1.00 0.00 H new ATOM 0 HE ARG A 20 8.642 9.456 -6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.368 11.148 -3.962 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.015 12.383 -5.176 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.208 10.981 -7.545 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.064 12.287 -7.217 1.00 0.00 H new ATOM 327 N CYS A 21 8.058 6.911 0.555 1.00 0.00 N ATOM 328 CA CYS A 21 7.977 6.484 1.989 1.00 0.00 C ATOM 329 C CYS A 21 8.571 5.076 2.140 1.00 0.00 C ATOM 330 O CYS A 21 8.935 4.670 3.229 1.00 0.00 O ATOM 331 CB CYS A 21 6.519 6.418 2.446 1.00 0.00 C ATOM 332 SG CYS A 21 5.411 7.835 2.258 1.00 0.00 S ATOM 0 H CYS A 21 7.280 6.596 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 21 8.527 7.208 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.058 5.582 1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.529 6.161 3.505 1.00 0.00 H new