USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=5 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 Set 1.1: A 15 GLN : amide:sc= -1.93! C(o=-3.8!,f=-4.8!) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -1.92 K(o=-3.8,f=-9.9!) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0434 (180deg=-0.287) USER MOD Single : A 10 SER OG : rot 109:sc= 1.3 USER MOD Single : A 11 CYS SG : rot 19:sc= 1.08 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0123 USER MOD Single : A 17 LYS NZ :NH3+ -136:sc= -0.0582 (180deg=-0.444) USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 -2.201 2.925 2.790 1.00 0.00 N ATOM 40 CA LEU A 3 -1.562 1.611 2.485 1.00 0.00 C ATOM 41 C LEU A 3 -0.028 1.739 2.489 1.00 0.00 C ATOM 42 O LEU A 3 0.514 2.059 3.525 1.00 0.00 O ATOM 43 CB LEU A 3 -2.136 1.085 1.087 1.00 0.00 C ATOM 44 CG LEU A 3 -2.313 2.100 -0.126 1.00 0.00 C ATOM 45 CD1 LEU A 3 -3.539 3.040 0.043 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.071 2.979 -0.392 1.00 0.00 C ATOM 0 HA LEU A 3 -1.804 0.878 3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.481 0.283 0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.111 0.639 1.283 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.468 1.443 -0.982 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.606 3.708 -0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.449 2.443 0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.423 3.629 0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.269 3.644 -1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.848 3.572 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.218 2.342 -0.626 1.00 0.00 H new ATOM 58 N CYS A 4 0.628 1.488 1.381 1.00 0.00 N ATOM 59 CA CYS A 4 2.121 1.580 1.241 1.00 0.00 C ATOM 60 C CYS A 4 2.729 2.687 2.116 1.00 0.00 C ATOM 61 O CYS A 4 3.699 2.462 2.815 1.00 0.00 O ATOM 62 CB CYS A 4 2.511 1.903 -0.212 1.00 0.00 C ATOM 63 SG CYS A 4 1.881 0.990 -1.640 1.00 0.00 S ATOM 0 H CYS A 4 0.161 1.207 0.519 1.00 0.00 H new ATOM 0 HA CYS A 4 2.506 0.610 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.248 2.948 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.598 1.837 -0.260 1.00 0.00 H new ATOM 68 N CYS A 5 2.128 3.847 2.048 1.00 0.00 N ATOM 69 CA CYS A 5 2.632 5.001 2.847 1.00 0.00 C ATOM 70 C CYS A 5 2.108 4.996 4.292 1.00 0.00 C ATOM 71 O CYS A 5 2.820 5.375 5.202 1.00 0.00 O ATOM 72 CB CYS A 5 2.205 6.306 2.160 1.00 0.00 C ATOM 73 SG CYS A 5 3.029 7.784 2.799 1.00 0.00 S ATOM 0 H CYS A 5 1.309 4.044 1.473 1.00 0.00 H new ATOM 0 HA CYS A 5 3.718 4.918 2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.407 6.224 1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.128 6.427 2.272 1.00 0.00 H new ATOM 78 N GLY A 6 0.882 4.565 4.462 1.00 0.00 N ATOM 79 CA GLY A 6 0.259 4.515 5.822 1.00 0.00 C ATOM 80 C GLY A 6 0.916 3.502 6.770 1.00 0.00 C ATOM 81 O GLY A 6 1.006 3.756 7.956 1.00 0.00 O ATOM 0 H GLY A 6 0.278 4.241 3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.312 5.506 6.272 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.798 4.268 5.718 1.00 0.00 H new ATOM 85 N PHE A 7 1.356 2.392 6.231 1.00 0.00 N ATOM 86 CA PHE A 7 2.011 1.339 7.067 1.00 0.00 C ATOM 87 C PHE A 7 2.881 0.360 6.242 1.00 0.00 C ATOM 88 O PHE A 7 2.592 0.089 5.090 1.00 0.00 O ATOM 89 CB PHE A 7 0.892 0.575 7.840 1.00 0.00 C ATOM 90 CG PHE A 7 -0.176 -0.058 6.924 1.00 0.00 C ATOM 91 CD1 PHE A 7 0.108 -1.155 6.133 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.455 0.467 6.894 1.00 0.00 C ATOM 93 CE1 PHE A 7 -0.862 -1.718 5.334 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.428 -0.095 6.093 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.133 -1.189 5.312 1.00 0.00 C ATOM 0 H PHE A 7 1.289 2.169 5.238 1.00 0.00 H new ATOM 0 HA PHE A 7 2.699 1.824 7.759 1.00 0.00 H new ATOM 0 HB2 PHE A 7 1.350 -0.208 8.444 1.00 0.00 H new ATOM 0 HB3 PHE A 7 0.404 1.264 8.529 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.103 -1.576 6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.695 1.326 7.504 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.625 -2.577 4.723 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.423 0.325 6.079 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.894 -1.630 4.685 1.00 0.00 H new ATOM 120 N LYS A 9 3.426 -2.747 6.046 1.00 0.00 N ATOM 121 CA LYS A 9 2.946 -4.048 5.492 1.00 0.00 C ATOM 122 C LYS A 9 2.676 -3.897 3.995 1.00 0.00 C ATOM 123 O LYS A 9 2.891 -4.840 3.257 1.00 0.00 O ATOM 124 CB LYS A 9 1.649 -4.510 6.224 1.00 0.00 C ATOM 125 CG LYS A 9 1.956 -5.060 7.656 1.00 0.00 C ATOM 126 CD LYS A 9 2.613 -4.054 8.637 1.00 0.00 C ATOM 127 CE LYS A 9 1.700 -2.852 8.905 1.00 0.00 C ATOM 128 NZ LYS A 9 0.399 -3.299 9.478 1.00 0.00 N ATOM 0 HA LYS A 9 3.716 -4.803 5.648 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.955 -3.673 6.297 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.155 -5.283 5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.024 -5.413 8.097 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.611 -5.926 7.560 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.840 -4.557 9.577 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.560 -3.708 8.224 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.189 -2.163 9.594 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.527 -2.306 7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.100 -2.482 9.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.184 -3.722 8.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.572 -4.005 10.222 1.00 0.00 H new ATOM 142 N SER A 10 2.223 -2.736 3.575 1.00 0.00 N ATOM 143 CA SER A 10 1.963 -2.557 2.123 1.00 0.00 C ATOM 144 C SER A 10 3.318 -2.341 1.427 1.00 0.00 C ATOM 145 O SER A 10 3.475 -2.746 0.293 1.00 0.00 O ATOM 146 CB SER A 10 1.040 -1.354 1.957 1.00 0.00 C ATOM 147 OG SER A 10 -0.193 -1.763 2.527 1.00 0.00 O ATOM 0 H SER A 10 2.028 -1.927 4.165 1.00 0.00 H new ATOM 0 HA SER A 10 1.479 -3.425 1.676 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.439 -0.476 2.465 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.922 -1.088 0.907 1.00 0.00 H new ATOM 0 HG SER A 10 -0.336 -1.288 3.372 1.00 0.00 H new ATOM 153 N CYS A 11 4.260 -1.723 2.115 1.00 0.00 N ATOM 154 CA CYS A 11 5.616 -1.477 1.508 1.00 0.00 C ATOM 155 C CYS A 11 6.351 -2.765 1.095 1.00 0.00 C ATOM 156 O CYS A 11 7.393 -2.696 0.471 1.00 0.00 O ATOM 157 CB CYS A 11 6.546 -0.724 2.488 1.00 0.00 C ATOM 158 SG CYS A 11 6.187 0.980 2.974 1.00 0.00 S ATOM 0 H CYS A 11 4.147 -1.379 3.069 1.00 0.00 H new ATOM 0 HA CYS A 11 5.410 -0.883 0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.595 -1.315 3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.545 -0.730 2.051 1.00 0.00 H new ATOM 0 HG CYS A 11 4.939 1.247 2.729 1.00 0.00 H new ATOM 163 N ARG A 12 5.794 -3.898 1.444 1.00 0.00 N ATOM 164 CA ARG A 12 6.437 -5.201 1.086 1.00 0.00 C ATOM 165 C ARG A 12 6.148 -5.522 -0.396 1.00 0.00 C ATOM 166 O ARG A 12 6.714 -6.439 -0.959 1.00 0.00 O ATOM 167 CB ARG A 12 5.854 -6.278 2.038 1.00 0.00 C ATOM 168 CG ARG A 12 6.452 -7.693 1.787 1.00 0.00 C ATOM 169 CD ARG A 12 7.993 -7.692 1.944 1.00 0.00 C ATOM 170 NE ARG A 12 8.349 -7.215 3.318 1.00 0.00 N ATOM 171 CZ ARG A 12 8.299 -8.003 4.364 1.00 0.00 C ATOM 172 NH1 ARG A 12 7.930 -9.251 4.245 1.00 0.00 N ATOM 173 NH2 ARG A 12 8.629 -7.501 5.522 1.00 0.00 N ATOM 0 H ARG A 12 4.919 -3.977 1.963 1.00 0.00 H new ATOM 0 HA ARG A 12 7.520 -5.167 1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.046 -5.986 3.070 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.772 -6.319 1.914 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.014 -8.404 2.487 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.187 -8.029 0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.388 -8.695 1.781 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.446 -7.045 1.193 1.00 0.00 H new ATOM 0 HE ARG A 12 8.640 -6.245 3.444 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.676 -9.623 3.330 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.896 -9.853 5.067 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.914 -6.524 5.592 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.602 -8.085 6.358 1.00 0.00 H new ATOM 187 N SER A 13 5.270 -4.740 -0.974 1.00 0.00 N ATOM 188 CA SER A 13 4.882 -4.914 -2.404 1.00 0.00 C ATOM 189 C SER A 13 5.913 -4.218 -3.300 1.00 0.00 C ATOM 190 O SER A 13 6.437 -3.176 -2.955 1.00 0.00 O ATOM 191 CB SER A 13 3.491 -4.293 -2.619 1.00 0.00 C ATOM 192 OG SER A 13 3.208 -4.491 -3.998 1.00 0.00 O ATOM 0 H SER A 13 4.796 -3.971 -0.501 1.00 0.00 H new ATOM 0 HA SER A 13 4.851 -5.973 -2.659 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.742 -4.774 -1.990 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.488 -3.233 -2.364 1.00 0.00 H new ATOM 0 HG SER A 13 2.327 -4.117 -4.208 1.00 0.00 H new ATOM 198 N ARG A 14 6.164 -4.831 -4.430 1.00 0.00 N ATOM 199 CA ARG A 14 7.144 -4.276 -5.415 1.00 0.00 C ATOM 200 C ARG A 14 6.593 -2.938 -5.946 1.00 0.00 C ATOM 201 O ARG A 14 7.337 -2.067 -6.352 1.00 0.00 O ATOM 202 CB ARG A 14 7.306 -5.312 -6.545 1.00 0.00 C ATOM 203 CG ARG A 14 8.361 -4.850 -7.580 1.00 0.00 C ATOM 204 CD ARG A 14 8.491 -5.911 -8.692 1.00 0.00 C ATOM 205 NE ARG A 14 8.912 -7.207 -8.071 1.00 0.00 N ATOM 206 CZ ARG A 14 8.914 -8.326 -8.751 1.00 0.00 C ATOM 207 NH1 ARG A 14 8.546 -8.346 -10.006 1.00 0.00 N ATOM 208 NH2 ARG A 14 9.292 -9.414 -8.139 1.00 0.00 N ATOM 0 H ARG A 14 5.725 -5.706 -4.716 1.00 0.00 H new ATOM 0 HA ARG A 14 8.119 -4.088 -4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.603 -6.272 -6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.348 -5.465 -7.042 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.069 -3.892 -8.010 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.324 -4.700 -7.091 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.541 -6.032 -9.212 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.222 -5.592 -9.435 1.00 0.00 H new ATOM 0 HE ARG A 14 9.205 -7.218 -7.094 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.253 -7.484 -10.465 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.552 -9.224 -10.525 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.574 -9.376 -7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.305 -10.303 -8.640 1.00 0.00 H new ATOM 222 N GLN A 15 5.287 -2.839 -5.917 1.00 0.00 N ATOM 223 CA GLN A 15 4.569 -1.616 -6.388 1.00 0.00 C ATOM 224 C GLN A 15 4.769 -0.495 -5.356 1.00 0.00 C ATOM 225 O GLN A 15 4.907 0.658 -5.717 1.00 0.00 O ATOM 226 CB GLN A 15 3.073 -2.002 -6.551 1.00 0.00 C ATOM 227 CG GLN A 15 2.183 -0.843 -7.089 1.00 0.00 C ATOM 228 CD GLN A 15 2.103 0.352 -6.123 1.00 0.00 C ATOM 229 OE1 GLN A 15 2.214 1.494 -6.524 1.00 0.00 O ATOM 230 NE2 GLN A 15 1.913 0.141 -4.848 1.00 0.00 N ATOM 0 H GLN A 15 4.672 -3.578 -5.576 1.00 0.00 H new ATOM 0 HA GLN A 15 4.950 -1.251 -7.342 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.998 -2.851 -7.230 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.684 -2.329 -5.587 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.578 -0.503 -8.046 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.178 -1.221 -7.275 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.818 -0.812 -4.497 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.860 0.929 -4.203 1.00 0.00 H new ATOM 239 N CYS A 16 4.781 -0.876 -4.102 1.00 0.00 N ATOM 240 CA CYS A 16 4.966 0.117 -3.001 1.00 0.00 C ATOM 241 C CYS A 16 6.427 0.522 -2.770 1.00 0.00 C ATOM 242 O CYS A 16 6.685 1.591 -2.252 1.00 0.00 O ATOM 243 CB CYS A 16 4.446 -0.440 -1.688 1.00 0.00 C ATOM 244 SG CYS A 16 2.701 -0.836 -1.447 1.00 0.00 S ATOM 0 H CYS A 16 4.669 -1.842 -3.793 1.00 0.00 H new ATOM 0 HA CYS A 16 4.408 0.997 -3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.007 -1.353 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.717 0.276 -0.912 1.00 0.00 H new ATOM 249 N LYS A 17 7.333 -0.341 -3.155 1.00 0.00 N ATOM 250 CA LYS A 17 8.794 -0.064 -2.985 1.00 0.00 C ATOM 251 C LYS A 17 9.174 1.337 -3.526 1.00 0.00 C ATOM 252 O LYS A 17 9.748 2.110 -2.780 1.00 0.00 O ATOM 253 CB LYS A 17 9.543 -1.238 -3.708 1.00 0.00 C ATOM 254 CG LYS A 17 11.099 -1.201 -3.622 1.00 0.00 C ATOM 255 CD LYS A 17 11.742 -0.012 -4.385 1.00 0.00 C ATOM 256 CE LYS A 17 13.275 -0.125 -4.317 1.00 0.00 C ATOM 257 NZ LYS A 17 13.735 -0.081 -2.899 1.00 0.00 N ATOM 0 H LYS A 17 7.119 -1.240 -3.587 1.00 0.00 H new ATOM 0 HA LYS A 17 9.082 -0.031 -1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.196 -2.181 -3.285 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.255 -1.235 -4.759 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.394 -1.150 -2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.498 -2.134 -4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.413 -0.013 -5.424 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.417 0.932 -3.948 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.599 -1.056 -4.783 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.732 0.689 -4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.562 0.544 -2.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.969 0.282 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.995 -1.039 -2.588 1.00 0.00 H new ATOM 286 N HIS A 19 7.759 3.974 -3.746 1.00 0.00 N ATOM 287 CA HIS A 19 7.121 5.126 -3.036 1.00 0.00 C ATOM 288 C HIS A 19 8.135 5.852 -2.163 1.00 0.00 C ATOM 289 O HIS A 19 8.992 5.231 -1.569 1.00 0.00 O ATOM 290 CB HIS A 19 5.961 4.630 -2.142 1.00 0.00 C ATOM 291 CG HIS A 19 4.830 4.008 -2.974 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.588 3.994 -2.617 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.830 3.363 -4.201 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.874 3.404 -3.521 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.606 2.995 -4.526 1.00 0.00 N ATOM 0 HA HIS A 19 6.739 5.812 -3.792 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.338 3.894 -1.432 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.568 5.463 -1.559 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.708 3.187 -4.805 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.805 3.266 -3.454 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.300 2.505 -5.367 1.00 0.00 H new ATOM 303 N ARG A 20 7.993 7.152 -2.120 1.00 0.00 N ATOM 304 CA ARG A 20 8.908 8.010 -1.306 1.00 0.00 C ATOM 305 C ARG A 20 8.656 7.760 0.190 1.00 0.00 C ATOM 306 O ARG A 20 9.466 8.114 1.026 1.00 0.00 O ATOM 307 CB ARG A 20 8.651 9.506 -1.635 1.00 0.00 C ATOM 308 CG ARG A 20 9.022 9.904 -3.099 1.00 0.00 C ATOM 309 CD ARG A 20 8.220 9.129 -4.168 1.00 0.00 C ATOM 310 NE ARG A 20 8.592 9.663 -5.516 1.00 0.00 N ATOM 311 CZ ARG A 20 7.965 10.677 -6.062 1.00 0.00 C ATOM 312 NH1 ARG A 20 6.979 11.270 -5.443 1.00 0.00 N ATOM 313 NH2 ARG A 20 8.356 11.072 -7.242 1.00 0.00 N ATOM 0 H ARG A 20 7.269 7.664 -2.623 1.00 0.00 H new ATOM 0 HA ARG A 20 9.942 7.761 -1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.598 9.730 -1.464 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.225 10.124 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.851 10.972 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.086 9.729 -3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.440 8.063 -4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.150 9.244 -3.997 1.00 0.00 H new ATOM 0 HE ARG A 20 9.358 9.224 -6.026 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.687 10.945 -4.521 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.502 12.058 -5.881 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.127 10.595 -7.710 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.891 11.858 -7.697 1.00 0.00 H new ATOM 327 N CYS A 21 7.530 7.149 0.469 1.00 0.00 N ATOM 328 CA CYS A 21 7.139 6.833 1.878 1.00 0.00 C ATOM 329 C CYS A 21 7.844 5.541 2.315 1.00 0.00 C ATOM 330 O CYS A 21 8.127 5.349 3.481 1.00 0.00 O ATOM 331 CB CYS A 21 5.638 6.622 1.953 1.00 0.00 C ATOM 332 SG CYS A 21 4.507 7.935 1.432 1.00 0.00 S ATOM 0 H CYS A 21 6.854 6.851 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 21 7.427 7.658 2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.405 5.740 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.397 6.380 2.988 1.00 0.00 H new