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= -2.27! C(o=-6!,f=-6.3!) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -3.75! C(o=-6!,f=-8.7!) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.0786 (180deg=-0.601) USER MOD Single : A 10 SER OG : rot 104:sc= 0.967 USER MOD Single : A 11 CYS SG : rot 43:sc= 0.806 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0119 USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= -0.067 (180deg=-0.476) USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 -1.797 3.058 2.134 1.00 0.00 N ATOM 40 CA LEU A 3 -1.485 1.602 2.271 1.00 0.00 C ATOM 41 C LEU A 3 0.018 1.528 2.574 1.00 0.00 C ATOM 42 O LEU A 3 0.424 1.309 3.696 1.00 0.00 O ATOM 43 CB LEU A 3 -1.818 0.868 0.940 1.00 0.00 C ATOM 44 CG LEU A 3 -3.310 1.006 0.553 1.00 0.00 C ATOM 45 CD1 LEU A 3 -3.529 0.277 -0.794 1.00 0.00 C ATOM 46 CD2 LEU A 3 -4.214 0.353 1.622 1.00 0.00 C ATOM 0 HA LEU A 3 -2.069 1.126 3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.198 1.272 0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.566 -0.188 1.037 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.565 2.063 0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.575 0.361 -1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.900 0.731 -1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.266 -0.775 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.259 0.461 1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.969 -0.706 1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.053 0.842 2.583 1.00 0.00 H new ATOM 58 N CYS A 4 0.775 1.720 1.525 1.00 0.00 N ATOM 59 CA CYS A 4 2.263 1.707 1.537 1.00 0.00 C ATOM 60 C CYS A 4 2.782 2.762 2.519 1.00 0.00 C ATOM 61 O CYS A 4 3.546 2.469 3.417 1.00 0.00 O ATOM 62 CB CYS A 4 2.782 2.046 0.134 1.00 0.00 C ATOM 63 SG CYS A 4 2.059 1.293 -1.342 1.00 0.00 S ATOM 0 H CYS A 4 0.387 1.897 0.598 1.00 0.00 H new ATOM 0 HA CYS A 4 2.610 0.719 1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.695 3.126 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.846 1.809 0.123 1.00 0.00 H new ATOM 68 N CYS A 5 2.323 3.967 2.291 1.00 0.00 N ATOM 69 CA CYS A 5 2.735 5.116 3.144 1.00 0.00 C ATOM 70 C CYS A 5 2.135 5.037 4.550 1.00 0.00 C ATOM 71 O CYS A 5 2.826 5.269 5.523 1.00 0.00 O ATOM 72 CB CYS A 5 2.292 6.423 2.468 1.00 0.00 C ATOM 73 SG CYS A 5 3.108 7.896 3.126 1.00 0.00 S ATOM 0 H CYS A 5 1.673 4.203 1.541 1.00 0.00 H new ATOM 0 HA CYS A 5 3.819 5.085 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.493 6.355 1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.214 6.534 2.583 1.00 0.00 H new ATOM 78 N GLY A 6 0.867 4.711 4.615 1.00 0.00 N ATOM 79 CA GLY A 6 0.180 4.605 5.937 1.00 0.00 C ATOM 80 C GLY A 6 0.806 3.518 6.812 1.00 0.00 C ATOM 81 O GLY A 6 0.865 3.662 8.019 1.00 0.00 O ATOM 0 H GLY A 6 0.278 4.513 3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.233 5.564 6.453 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.876 4.385 5.782 1.00 0.00 H new ATOM 85 N PHE A 7 1.255 2.463 6.177 1.00 0.00 N ATOM 86 CA PHE A 7 1.887 1.335 6.926 1.00 0.00 C ATOM 87 C PHE A 7 2.776 0.412 6.053 1.00 0.00 C ATOM 88 O PHE A 7 2.461 0.115 4.913 1.00 0.00 O ATOM 89 CB PHE A 7 0.749 0.523 7.605 1.00 0.00 C ATOM 90 CG PHE A 7 -0.310 0.071 6.586 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.081 -1.022 5.783 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.511 0.750 6.468 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.026 -1.441 4.873 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.461 0.334 5.558 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.218 -0.763 4.759 1.00 0.00 C ATOM 0 H PHE A 7 1.210 2.335 5.166 1.00 0.00 H new ATOM 0 HA PHE A 7 2.569 1.761 7.662 1.00 0.00 H new ATOM 0 HB2 PHE A 7 1.171 -0.350 8.103 1.00 0.00 H new ATOM 0 HB3 PHE A 7 0.277 1.132 8.376 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.852 -1.559 5.867 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.705 1.610 7.092 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.832 -2.301 4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.396 0.868 5.472 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.961 -1.089 4.046 1.00 0.00 H new ATOM 120 N LYS A 9 3.296 -2.521 5.792 1.00 0.00 N ATOM 121 CA LYS A 9 2.771 -3.847 5.351 1.00 0.00 C ATOM 122 C LYS A 9 2.647 -3.815 3.828 1.00 0.00 C ATOM 123 O LYS A 9 2.933 -4.813 3.193 1.00 0.00 O ATOM 124 CB LYS A 9 1.379 -4.120 5.972 1.00 0.00 C ATOM 125 CG LYS A 9 1.412 -3.934 7.509 1.00 0.00 C ATOM 126 CD LYS A 9 2.404 -4.917 8.175 1.00 0.00 C ATOM 127 CE LYS A 9 2.433 -4.667 9.692 1.00 0.00 C ATOM 128 NZ LYS A 9 2.897 -3.277 9.975 1.00 0.00 N ATOM 0 HA LYS A 9 3.449 -4.637 5.674 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.643 -3.444 5.536 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.062 -5.135 5.731 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.698 -2.909 7.747 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.413 -4.090 7.917 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.106 -5.945 7.971 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.401 -4.785 7.755 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.439 -4.819 10.112 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.096 -5.385 10.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.220 -3.213 10.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.683 -3.037 9.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.112 -2.611 9.824 1.00 0.00 H new ATOM 142 N SER A 10 2.236 -2.692 3.271 1.00 0.00 N ATOM 143 CA SER A 10 2.118 -2.655 1.790 1.00 0.00 C ATOM 144 C SER A 10 3.503 -2.366 1.187 1.00 0.00 C ATOM 145 O SER A 10 3.746 -2.756 0.064 1.00 0.00 O ATOM 146 CB SER A 10 1.093 -1.574 1.427 1.00 0.00 C ATOM 147 OG SER A 10 -0.123 -2.060 1.974 1.00 0.00 O ATOM 0 H SER A 10 1.988 -1.835 3.765 1.00 0.00 H new ATOM 0 HA SER A 10 1.776 -3.608 1.386 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.364 -0.607 1.852 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.020 -1.439 0.348 1.00 0.00 H new ATOM 0 HG SER A 10 -0.334 -1.566 2.794 1.00 0.00 H new ATOM 153 N CYS A 11 4.372 -1.709 1.931 1.00 0.00 N ATOM 154 CA CYS A 11 5.749 -1.397 1.406 1.00 0.00 C ATOM 155 C CYS A 11 6.568 -2.640 1.023 1.00 0.00 C ATOM 156 O CYS A 11 7.588 -2.517 0.371 1.00 0.00 O ATOM 157 CB CYS A 11 6.581 -0.614 2.443 1.00 0.00 C ATOM 158 SG CYS A 11 6.138 1.083 2.884 1.00 0.00 S ATOM 0 H CYS A 11 4.187 -1.376 2.877 1.00 0.00 H new ATOM 0 HA CYS A 11 5.565 -0.806 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.578 -1.197 3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.609 -0.594 2.082 1.00 0.00 H new ATOM 0 HG CYS A 11 4.849 1.172 3.025 1.00 0.00 H new ATOM 163 N ARG A 12 6.105 -3.795 1.427 1.00 0.00 N ATOM 164 CA ARG A 12 6.837 -5.061 1.104 1.00 0.00 C ATOM 165 C ARG A 12 6.537 -5.470 -0.353 1.00 0.00 C ATOM 166 O ARG A 12 7.242 -6.274 -0.932 1.00 0.00 O ATOM 167 CB ARG A 12 6.363 -6.144 2.106 1.00 0.00 C ATOM 168 CG ARG A 12 7.120 -7.487 1.929 1.00 0.00 C ATOM 169 CD ARG A 12 8.631 -7.298 2.202 1.00 0.00 C ATOM 170 NE ARG A 12 9.314 -8.619 2.040 1.00 0.00 N ATOM 171 CZ ARG A 12 9.708 -9.059 0.869 1.00 0.00 C ATOM 172 NH1 ARG A 12 9.513 -8.353 -0.213 1.00 0.00 N ATOM 173 NH2 ARG A 12 10.299 -10.221 0.824 1.00 0.00 N ATOM 0 H ARG A 12 5.249 -3.918 1.968 1.00 0.00 H new ATOM 0 HA ARG A 12 7.916 -4.932 1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.506 -5.781 3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.294 -6.313 1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.712 -8.234 2.610 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.972 -7.864 0.917 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.052 -6.567 1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.788 -6.912 3.209 1.00 0.00 H new ATOM 0 HE ARG A 12 9.478 -9.195 2.866 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.049 -7.447 -0.154 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.825 -8.708 -1.117 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.441 -10.755 1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.619 -10.596 -0.069 1.00 0.00 H new ATOM 187 N SER A 13 5.495 -4.888 -0.892 1.00 0.00 N ATOM 188 CA SER A 13 5.070 -5.172 -2.296 1.00 0.00 C ATOM 189 C SER A 13 5.949 -4.394 -3.285 1.00 0.00 C ATOM 190 O SER A 13 6.445 -3.328 -2.973 1.00 0.00 O ATOM 191 CB SER A 13 3.597 -4.749 -2.464 1.00 0.00 C ATOM 192 OG SER A 13 3.270 -5.072 -3.810 1.00 0.00 O ATOM 0 H SER A 13 4.907 -4.211 -0.405 1.00 0.00 H new ATOM 0 HA SER A 13 5.178 -6.237 -2.500 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.952 -5.280 -1.763 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.468 -3.684 -2.272 1.00 0.00 H new ATOM 0 HG SER A 13 2.337 -4.829 -3.987 1.00 0.00 H new ATOM 198 N ARG A 14 6.104 -4.969 -4.451 1.00 0.00 N ATOM 199 CA ARG A 14 6.929 -4.337 -5.529 1.00 0.00 C ATOM 200 C ARG A 14 6.260 -3.018 -5.953 1.00 0.00 C ATOM 201 O ARG A 14 6.924 -2.075 -6.334 1.00 0.00 O ATOM 202 CB ARG A 14 7.012 -5.321 -6.712 1.00 0.00 C ATOM 203 CG ARG A 14 7.872 -4.738 -7.863 1.00 0.00 C ATOM 204 CD ARG A 14 7.920 -5.721 -9.056 1.00 0.00 C ATOM 205 NE ARG A 14 8.551 -7.012 -8.624 1.00 0.00 N ATOM 206 CZ ARG A 14 7.848 -8.058 -8.257 1.00 0.00 C ATOM 207 NH1 ARG A 14 6.541 -8.024 -8.246 1.00 0.00 N ATOM 208 NH2 ARG A 14 8.497 -9.133 -7.905 1.00 0.00 N ATOM 0 H ARG A 14 5.687 -5.864 -4.707 1.00 0.00 H new ATOM 0 HA ARG A 14 7.938 -4.117 -5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.441 -6.264 -6.375 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.009 -5.540 -7.078 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.457 -3.784 -8.187 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.883 -4.541 -7.506 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.912 -5.905 -9.429 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.489 -5.284 -9.877 1.00 0.00 H new ATOM 0 HE ARG A 14 9.569 -7.080 -8.615 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.051 -7.175 -8.526 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.012 -8.847 -7.958 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.517 -9.141 -7.921 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.985 -9.966 -7.614 1.00 0.00 H new ATOM 222 N GLN A 15 4.952 -3.014 -5.867 1.00 0.00 N ATOM 223 CA GLN A 15 4.143 -1.812 -6.240 1.00 0.00 C ATOM 224 C GLN A 15 4.527 -0.656 -5.308 1.00 0.00 C ATOM 225 O GLN A 15 4.766 0.448 -5.757 1.00 0.00 O ATOM 226 CB GLN A 15 2.644 -2.198 -6.100 1.00 0.00 C ATOM 227 CG GLN A 15 1.673 -1.048 -6.497 1.00 0.00 C ATOM 228 CD GLN A 15 1.793 0.171 -5.567 1.00 0.00 C ATOM 229 OE1 GLN A 15 1.951 1.292 -6.007 1.00 0.00 O ATOM 230 NE2 GLN A 15 1.728 -0.003 -4.275 1.00 0.00 N ATOM 0 H GLN A 15 4.400 -3.810 -5.547 1.00 0.00 H new ATOM 0 HA GLN A 15 4.331 -1.490 -7.264 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.440 -3.068 -6.724 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.446 -2.492 -5.069 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.879 -0.741 -7.522 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.648 -1.418 -6.475 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.596 -0.939 -3.893 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.810 0.797 -3.648 1.00 0.00 H new ATOM 239 N CYS A 16 4.565 -0.960 -4.036 1.00 0.00 N ATOM 240 CA CYS A 16 4.923 0.060 -3.006 1.00 0.00 C ATOM 241 C CYS A 16 6.427 0.331 -2.853 1.00 0.00 C ATOM 242 O CYS A 16 6.801 1.336 -2.279 1.00 0.00 O ATOM 243 CB CYS A 16 4.434 -0.375 -1.656 1.00 0.00 C ATOM 244 SG CYS A 16 2.682 -0.620 -1.309 1.00 0.00 S ATOM 0 H CYS A 16 4.360 -1.887 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 16 4.448 0.975 -3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.934 -1.316 -1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.797 0.360 -0.938 1.00 0.00 H new ATOM 249 N LYS A 17 7.238 -0.561 -3.365 1.00 0.00 N ATOM 250 CA LYS A 17 8.725 -0.402 -3.264 1.00 0.00 C ATOM 251 C LYS A 17 9.270 1.014 -3.594 1.00 0.00 C ATOM 252 O LYS A 17 10.096 1.506 -2.849 1.00 0.00 O ATOM 253 CB LYS A 17 9.380 -1.463 -4.199 1.00 0.00 C ATOM 254 CG LYS A 17 10.932 -1.416 -4.132 1.00 0.00 C ATOM 255 CD LYS A 17 11.431 -1.727 -2.696 1.00 0.00 C ATOM 256 CE LYS A 17 12.966 -1.668 -2.655 1.00 0.00 C ATOM 257 NZ LYS A 17 13.435 -0.299 -3.013 1.00 0.00 N ATOM 0 H LYS A 17 6.932 -1.402 -3.854 1.00 0.00 H new ATOM 0 HA LYS A 17 8.988 -0.551 -2.217 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.035 -2.458 -3.917 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.056 -1.292 -5.225 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.353 -2.138 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.284 -0.431 -4.439 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.011 -1.009 -1.992 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.087 -2.714 -2.387 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.322 -1.934 -1.660 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.385 -2.397 -3.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.418 -0.175 -2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.385 -0.174 -4.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.830 0.408 -2.549 1.00 0.00 H new ATOM 286 N HIS A 19 7.867 3.962 -3.540 1.00 0.00 N ATOM 287 CA HIS A 19 7.191 5.125 -2.885 1.00 0.00 C ATOM 288 C HIS A 19 8.163 5.926 -2.031 1.00 0.00 C ATOM 289 O HIS A 19 9.066 5.372 -1.442 1.00 0.00 O ATOM 290 CB HIS A 19 6.028 4.626 -1.992 1.00 0.00 C ATOM 291 CG HIS A 19 4.905 4.004 -2.835 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.669 3.929 -2.464 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.910 3.421 -4.091 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.965 3.360 -3.388 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.697 3.027 -4.421 1.00 0.00 N ATOM 0 HA HIS A 19 6.808 5.771 -3.675 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.403 3.890 -1.281 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.631 5.458 -1.410 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.785 3.306 -4.713 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.902 3.181 -3.316 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.398 2.569 -5.282 1.00 0.00 H new ATOM 303 N ARG A 20 7.935 7.214 -2.001 1.00 0.00 N ATOM 304 CA ARG A 20 8.803 8.137 -1.204 1.00 0.00 C ATOM 305 C ARG A 20 8.607 7.874 0.298 1.00 0.00 C ATOM 306 O ARG A 20 9.430 8.256 1.108 1.00 0.00 O ATOM 307 CB ARG A 20 8.420 9.593 -1.525 1.00 0.00 C ATOM 308 CG ARG A 20 8.604 9.876 -3.030 1.00 0.00 C ATOM 309 CD ARG A 20 8.198 11.334 -3.317 1.00 0.00 C ATOM 310 NE ARG A 20 8.361 11.606 -4.779 1.00 0.00 N ATOM 311 CZ ARG A 20 7.482 11.200 -5.663 1.00 0.00 C ATOM 312 NH1 ARG A 20 6.422 10.532 -5.293 1.00 0.00 N ATOM 313 NH2 ARG A 20 7.699 11.485 -6.918 1.00 0.00 N ATOM 0 H ARG A 20 7.174 7.673 -2.502 1.00 0.00 H new ATOM 0 HA ARG A 20 9.848 7.964 -1.462 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.384 9.775 -1.238 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.038 10.276 -0.942 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.641 9.709 -3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.994 9.192 -3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.164 11.503 -3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.816 12.018 -2.736 1.00 0.00 H new ATOM 0 HE ARG A 20 9.181 12.123 -5.098 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.271 10.321 -4.307 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.746 10.222 -5.990 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.533 12.009 -7.185 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.035 11.184 -7.631 1.00 0.00 H new ATOM 327 N CYS A 21 7.514 7.223 0.611 1.00 0.00 N ATOM 328 CA CYS A 21 7.182 6.894 2.032 1.00 0.00 C ATOM 329 C CYS A 21 7.868 5.575 2.423 1.00 0.00 C ATOM 330 O CYS A 21 8.140 5.338 3.584 1.00 0.00 O ATOM 331 CB CYS A 21 5.679 6.726 2.178 1.00 0.00 C ATOM 332 SG CYS A 21 4.557 8.073 1.730 1.00 0.00 S ATOM 0 H CYS A 21 6.826 6.900 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 21 7.528 7.701 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.393 5.858 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.483 6.477 3.221 1.00 0.00 H new