USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 137 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 3 CYS SG : rot 139:sc= -0.0957 USER MOD Set 1.2: A 6 CYS SG : rot -75:sc= 0.122 USER MOD Set 1.3: A 16 CYS SG : rot 135:sc= 0.0741 USER MOD Single : A 1 VAL N :NH3+ 159:sc= -0.146 (180deg=-0.304) USER MOD Single : A 2 LYS NZ :NH3+ -124:sc= 0.445 (180deg=-1.09) USER MOD Single : A 5 ASN : amide:sc= -0.0668 K(o=-0.067,f=-0.77) USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= -0.137 (180deg=-0.958) USER MOD Single : A 11 HIS : no HD1:sc= -0.116 K(o=-0.12,f=-0.65) USER MOD Single : A 15 ASN : amide:sc= -0.0124 X(o=-0.012,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.414 7.386 6.904 1.00 0.00 N ATOM 2 CA VAL A 1 2.907 7.257 5.539 1.00 0.00 C ATOM 3 C VAL A 1 2.076 6.010 5.389 1.00 0.00 C ATOM 4 O VAL A 1 1.915 5.269 6.255 1.00 0.00 O ATOM 5 CB VAL A 1 4.075 7.368 4.534 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.541 8.807 4.343 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.237 6.470 4.925 1.00 0.00 C ATOM 0 H1 VAL A 1 4.241 8.016 6.909 1.00 0.00 H new ATOM 0 H2 VAL A 1 2.672 7.784 7.514 1.00 0.00 H new ATOM 0 H3 VAL A 1 3.690 6.449 7.262 1.00 0.00 H new ATOM 0 HA VAL A 1 2.228 8.079 5.313 1.00 0.00 H new ATOM 0 HB VAL A 1 3.690 7.023 3.574 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.363 8.831 3.628 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.715 9.410 3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.879 9.210 5.298 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.040 6.575 4.195 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.603 6.757 5.911 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.903 5.433 4.950 1.00 0.00 H new ATOM 19 N LYS A 2 1.547 5.840 4.223 1.00 0.00 N ATOM 20 CA LYS A 2 0.432 4.937 3.898 1.00 0.00 C ATOM 21 C LYS A 2 0.588 4.365 2.517 1.00 0.00 C ATOM 22 O LYS A 2 1.060 4.969 1.658 1.00 0.00 O ATOM 23 CB LYS A 2 -0.908 5.678 4.006 1.00 0.00 C ATOM 24 CG LYS A 2 -0.892 7.064 3.362 1.00 0.00 C ATOM 25 CD LYS A 2 -2.097 7.912 3.714 1.00 0.00 C ATOM 26 CE LYS A 2 -3.359 7.135 3.882 1.00 0.00 C ATOM 27 NZ LYS A 2 -3.659 6.735 5.157 1.00 0.00 N ATOM 0 H LYS A 2 1.884 6.347 3.405 1.00 0.00 H new ATOM 0 HA LYS A 2 0.445 4.117 4.616 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.686 5.076 3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.175 5.778 5.058 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.013 7.588 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.842 6.951 2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.890 8.453 4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.243 8.658 2.933 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.186 7.740 3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.302 6.249 3.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.783 5.703 5.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.884 7.003 5.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.538 7.195 5.467 1.00 0.00 H new ATOM 41 N CYS A 3 0.157 3.157 2.368 1.00 0.00 N ATOM 42 CA CYS A 3 0.188 2.367 1.132 1.00 0.00 C ATOM 43 C CYS A 3 -0.351 3.190 -0.008 1.00 0.00 C ATOM 44 O CYS A 3 -1.475 3.403 -0.116 1.00 0.00 O ATOM 45 CB CYS A 3 -0.643 1.084 1.312 1.00 0.00 C ATOM 46 SG CYS A 3 -0.681 0.027 -0.150 1.00 0.00 S ATOM 0 H CYS A 3 -0.258 2.640 3.144 1.00 0.00 H new ATOM 0 HA CYS A 3 1.216 2.086 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.238 0.515 2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.664 1.358 1.577 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.565 -1.217 0.210 1.00 0.00 H new ATOM 51 N PHE A 4 0.517 3.651 -0.826 1.00 0.00 N ATOM 52 CA PHE A 4 0.306 4.524 -1.973 1.00 0.00 C ATOM 53 C PHE A 4 -0.958 4.263 -2.722 1.00 0.00 C ATOM 54 O PHE A 4 -1.602 5.129 -3.157 1.00 0.00 O ATOM 55 CB PHE A 4 1.523 4.501 -2.950 1.00 0.00 C ATOM 56 CG PHE A 4 1.875 5.876 -3.441 1.00 0.00 C ATOM 57 CD1 PHE A 4 2.385 6.783 -2.506 1.00 0.00 C ATOM 58 CD2 PHE A 4 1.677 6.294 -4.758 1.00 0.00 C ATOM 59 CE1 PHE A 4 2.514 8.128 -2.822 1.00 0.00 C ATOM 60 CE2 PHE A 4 1.937 7.617 -5.132 1.00 0.00 C ATOM 61 CZ PHE A 4 2.329 8.540 -4.145 1.00 0.00 C ATOM 0 H PHE A 4 1.504 3.416 -0.719 1.00 0.00 H new ATOM 0 HA PHE A 4 0.208 5.521 -1.543 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.385 4.064 -2.446 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.293 3.860 -3.801 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.681 6.433 -1.528 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.320 5.590 -5.495 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.755 8.849 -2.054 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.838 7.925 -6.162 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.488 9.574 -4.411 1.00 0.00 H new ATOM 71 N ASN A 5 -1.287 3.032 -2.872 1.00 0.00 N ATOM 72 CA ASN A 5 -2.488 2.518 -3.555 1.00 0.00 C ATOM 73 C ASN A 5 -3.670 2.576 -2.659 1.00 0.00 C ATOM 74 O ASN A 5 -4.582 3.271 -2.861 1.00 0.00 O ATOM 75 CB ASN A 5 -2.165 1.176 -4.226 1.00 0.00 C ATOM 76 CG ASN A 5 -3.201 0.766 -5.248 1.00 0.00 C ATOM 77 OD1 ASN A 5 -3.677 1.600 -6.040 1.00 0.00 O ATOM 78 ND2 ASN A 5 -3.565 -0.516 -5.254 1.00 0.00 N ATOM 0 H ASN A 5 -0.704 2.279 -2.506 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.789 3.159 -4.384 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.191 1.243 -4.710 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.089 0.402 -3.462 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.258 -0.846 -5.925 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.150 -1.167 -4.587 1.00 0.00 H new ATOM 85 N CYS A 6 -3.664 1.775 -1.620 1.00 0.00 N ATOM 86 CA CYS A 6 -4.843 1.240 -0.945 1.00 0.00 C ATOM 87 C CYS A 6 -5.310 2.030 0.231 1.00 0.00 C ATOM 88 O CYS A 6 -6.360 1.836 0.690 1.00 0.00 O ATOM 89 CB CYS A 6 -4.779 -0.258 -0.676 1.00 0.00 C ATOM 90 SG CYS A 6 -4.112 -0.739 0.929 1.00 0.00 S ATOM 0 H CYS A 6 -2.794 1.457 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.633 1.369 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.785 -0.668 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.173 -0.722 -1.454 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.820 -0.592 0.924 1.00 0.00 H new ATOM 95 N GLY A 7 -4.516 2.922 0.701 1.00 0.00 N ATOM 96 CA GLY A 7 -4.778 3.851 1.802 1.00 0.00 C ATOM 97 C GLY A 7 -4.135 3.426 3.088 1.00 0.00 C ATOM 98 O GLY A 7 -3.717 4.189 3.854 1.00 0.00 O ATOM 0 H GLY A 7 -3.583 3.053 0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.414 4.842 1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.854 3.937 1.950 1.00 0.00 H new ATOM 102 N LYS A 8 -4.100 2.152 3.313 1.00 0.00 N ATOM 103 CA LYS A 8 -3.985 1.500 4.625 1.00 0.00 C ATOM 104 C LYS A 8 -2.646 1.767 5.253 1.00 0.00 C ATOM 105 O LYS A 8 -1.665 1.358 4.812 1.00 0.00 O ATOM 106 CB LYS A 8 -4.227 -0.007 4.525 1.00 0.00 C ATOM 107 CG LYS A 8 -5.703 -0.383 4.371 1.00 0.00 C ATOM 108 CD LYS A 8 -6.328 -0.891 5.649 1.00 0.00 C ATOM 109 CE LYS A 8 -7.551 -0.139 6.073 1.00 0.00 C ATOM 110 NZ LYS A 8 -8.454 0.134 5.083 1.00 0.00 N ATOM 0 H LYS A 8 -4.153 1.475 2.552 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.758 1.930 5.263 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.670 -0.400 3.674 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.829 -0.490 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.258 0.489 4.025 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.797 -1.148 3.600 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.587 -1.942 5.521 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.588 -0.840 6.448 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.055 -0.712 6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.238 0.803 6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.410 0.188 5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.216 1.043 4.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.424 -0.621 4.368 1.00 0.00 H new ATOM 124 N GLU A 9 -2.667 2.479 6.338 1.00 0.00 N ATOM 125 CA GLU A 9 -1.600 2.597 7.329 1.00 0.00 C ATOM 126 C GLU A 9 -1.005 1.246 7.637 1.00 0.00 C ATOM 127 O GLU A 9 -1.457 0.550 8.434 1.00 0.00 O ATOM 128 CB GLU A 9 -2.200 3.263 8.575 1.00 0.00 C ATOM 129 CG GLU A 9 -2.998 2.605 9.544 1.00 0.00 C ATOM 130 CD GLU A 9 -4.194 1.847 9.051 1.00 0.00 C ATOM 131 OE1 GLU A 9 -4.906 2.212 8.132 1.00 0.00 O ATOM 132 OE2 GLU A 9 -4.382 0.791 9.693 1.00 0.00 O ATOM 0 H GLU A 9 -3.482 3.040 6.587 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.782 3.208 6.949 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.359 3.691 9.120 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.800 4.097 8.209 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.360 1.910 10.091 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.343 3.351 10.260 1.00 0.00 H new ATOM 139 N GLY A 10 0.036 0.930 6.940 1.00 0.00 N ATOM 140 CA GLY A 10 0.915 -0.218 7.173 1.00 0.00 C ATOM 141 C GLY A 10 2.023 -0.289 6.161 1.00 0.00 C ATOM 142 O GLY A 10 3.117 -0.005 6.402 1.00 0.00 O ATOM 0 H GLY A 10 0.332 1.487 6.139 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.341 -0.152 8.174 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.330 -1.137 7.136 1.00 0.00 H new ATOM 146 N HIS A 11 1.679 -0.739 4.999 1.00 0.00 N ATOM 147 CA HIS A 11 2.557 -1.424 4.032 1.00 0.00 C ATOM 148 C HIS A 11 2.725 -0.600 2.791 1.00 0.00 C ATOM 149 O HIS A 11 1.999 0.259 2.537 1.00 0.00 O ATOM 150 CB HIS A 11 2.015 -2.838 3.672 1.00 0.00 C ATOM 151 CG HIS A 11 0.521 -2.864 3.582 1.00 0.00 C ATOM 152 ND1 HIS A 11 -0.317 -2.957 4.666 1.00 0.00 N ATOM 153 CD2 HIS A 11 -0.282 -2.800 2.491 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.572 -2.933 4.244 1.00 0.00 C ATOM 155 NE2 HIS A 11 -1.576 -2.874 2.932 1.00 0.00 N ATOM 0 H HIS A 11 0.724 -0.646 4.653 1.00 0.00 H new ATOM 0 HA HIS A 11 3.531 -1.548 4.505 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.440 -3.157 2.720 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.345 -3.554 4.425 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.040 -2.708 1.464 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.448 -2.958 4.875 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.406 -2.882 2.339 1.00 0.00 H new ATOM 164 N ILE A 12 3.741 -0.897 2.033 1.00 0.00 N ATOM 165 CA ILE A 12 4.039 -0.330 0.734 1.00 0.00 C ATOM 166 C ILE A 12 3.206 -0.982 -0.355 1.00 0.00 C ATOM 167 O ILE A 12 2.715 -2.008 -0.235 1.00 0.00 O ATOM 168 CB ILE A 12 5.570 -0.323 0.380 1.00 0.00 C ATOM 169 CG1 ILE A 12 6.221 -1.670 0.704 1.00 0.00 C ATOM 170 CG2 ILE A 12 6.325 0.882 0.990 1.00 0.00 C ATOM 171 CD1 ILE A 12 7.582 -1.931 -0.008 1.00 0.00 C ATOM 0 H ILE A 12 4.435 -1.588 2.319 1.00 0.00 H new ATOM 0 HA ILE A 12 3.756 0.721 0.793 1.00 0.00 H new ATOM 0 HB ILE A 12 5.649 -0.186 -0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.374 -1.733 1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.528 -2.466 0.433 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.377 0.831 0.710 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.894 1.810 0.614 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.236 0.855 2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.964 -2.909 0.284 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.438 -1.906 -1.088 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.297 -1.161 0.281 1.00 0.00 H new ATOM 183 N ALA A 13 3.082 -0.271 -1.423 1.00 0.00 N ATOM 184 CA ALA A 13 2.136 -0.464 -2.519 1.00 0.00 C ATOM 185 C ALA A 13 2.487 -1.723 -3.304 1.00 0.00 C ATOM 186 O ALA A 13 1.687 -2.428 -3.712 1.00 0.00 O ATOM 187 CB ALA A 13 2.180 0.766 -3.446 1.00 0.00 C ATOM 0 H ALA A 13 3.683 0.537 -1.586 1.00 0.00 H new ATOM 0 HA ALA A 13 1.131 -0.580 -2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.476 0.628 -4.267 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.909 1.658 -2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.187 0.883 -3.847 1.00 0.00 H new ATOM 193 N ARG A 14 3.750 -1.823 -3.567 1.00 0.00 N ATOM 194 CA ARG A 14 4.263 -2.426 -4.836 1.00 0.00 C ATOM 195 C ARG A 14 3.799 -3.845 -4.917 1.00 0.00 C ATOM 196 O ARG A 14 3.584 -4.369 -5.920 1.00 0.00 O ATOM 197 CB ARG A 14 5.763 -2.284 -4.960 1.00 0.00 C ATOM 198 CG ARG A 14 6.250 -1.313 -6.029 1.00 0.00 C ATOM 199 CD ARG A 14 6.255 -1.926 -7.385 1.00 0.00 C ATOM 200 NE ARG A 14 5.432 -3.124 -7.463 1.00 0.00 N ATOM 201 CZ ARG A 14 5.936 -4.359 -7.499 1.00 0.00 C ATOM 202 NH1 ARG A 14 7.220 -4.593 -7.248 1.00 0.00 N ATOM 203 NH2 ARG A 14 5.133 -5.383 -7.792 1.00 0.00 N ATOM 0 H ARG A 14 4.483 -1.501 -2.935 1.00 0.00 H new ATOM 0 HA ARG A 14 3.857 -1.884 -5.690 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.160 -1.964 -3.997 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.186 -3.267 -5.168 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.611 -0.430 -6.034 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.257 -0.977 -5.780 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.896 -1.196 -8.111 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.279 -2.175 -7.663 1.00 0.00 H new ATOM 0 HE ARG A 14 4.418 -3.014 -7.492 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.845 -3.819 -7.021 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.581 -5.546 -7.282 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.145 -5.217 -7.986 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.507 -6.332 -7.823 1.00 0.00 H new ATOM 217 N ASN A 15 3.644 -4.455 -3.771 1.00 0.00 N ATOM 218 CA ASN A 15 3.136 -5.804 -3.570 1.00 0.00 C ATOM 219 C ASN A 15 2.186 -5.955 -2.425 1.00 0.00 C ATOM 220 O ASN A 15 1.960 -6.988 -1.943 1.00 0.00 O ATOM 221 CB ASN A 15 4.290 -6.825 -3.587 1.00 0.00 C ATOM 222 CG ASN A 15 4.799 -7.108 -4.986 1.00 0.00 C ATOM 223 OD1 ASN A 15 4.011 -7.391 -5.902 1.00 0.00 O ATOM 224 ND2 ASN A 15 6.117 -7.033 -5.163 1.00 0.00 N ATOM 0 H ASN A 15 3.883 -4.000 -2.890 1.00 0.00 H new ATOM 0 HA ASN A 15 2.496 -6.030 -4.423 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.110 -6.450 -2.975 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.953 -7.756 -3.132 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.519 -7.212 -6.083 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.724 -6.797 -4.378 1.00 0.00 H new ATOM 231 N CYS A 16 1.594 -4.890 -2.017 1.00 0.00 N ATOM 232 CA CYS A 16 0.270 -4.791 -1.377 1.00 0.00 C ATOM 233 C CYS A 16 -0.620 -5.918 -1.807 1.00 0.00 C ATOM 234 O CYS A 16 -0.643 -6.293 -2.899 1.00 0.00 O ATOM 235 CB CYS A 16 -0.321 -3.412 -1.731 1.00 0.00 C ATOM 236 SG CYS A 16 -2.054 -3.209 -1.307 1.00 0.00 S ATOM 0 H CYS A 16 2.033 -3.975 -2.116 1.00 0.00 H new ATOM 0 HA CYS A 16 0.360 -4.877 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.257 -2.642 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.200 -3.244 -2.801 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.229 -2.053 -0.739 1.00 0.00 H new ATOM 241 N ARG A 17 -1.357 -6.443 -0.881 1.00 0.00 N ATOM 242 CA ARG A 17 -2.162 -7.665 -0.997 1.00 0.00 C ATOM 243 C ARG A 17 -3.594 -7.369 -1.327 1.00 0.00 C ATOM 244 O ARG A 17 -4.467 -8.052 -1.002 1.00 0.00 O ATOM 245 CB ARG A 17 -2.021 -8.555 0.235 1.00 0.00 C ATOM 246 CG ARG A 17 -3.007 -8.337 1.364 1.00 0.00 C ATOM 247 CD ARG A 17 -2.583 -9.055 2.609 1.00 0.00 C ATOM 248 NE ARG A 17 -3.333 -10.288 2.803 1.00 0.00 N ATOM 249 CZ ARG A 17 -4.514 -10.339 3.422 1.00 0.00 C ATOM 250 NH1 ARG A 17 -5.167 -9.233 3.765 1.00 0.00 N ATOM 251 NH2 ARG A 17 -5.051 -11.527 3.702 1.00 0.00 N ATOM 0 H ARG A 17 -1.433 -6.019 0.044 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.764 -8.230 -1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.101 -9.593 -0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.016 -8.422 0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.096 -7.270 1.570 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.994 -8.686 1.059 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.518 -9.282 2.553 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.725 -8.403 3.471 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.935 -11.157 2.447 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.766 -8.319 3.556 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.069 -9.299 4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.560 -12.383 3.443 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.953 -11.580 4.175 1.00 0.00 H new ATOM 265 N ALA A 18 -3.792 -6.325 -2.061 1.00 0.00 N ATOM 266 CA ALA A 18 -5.030 -5.942 -2.746 1.00 0.00 C ATOM 267 C ALA A 18 -4.989 -6.423 -4.192 1.00 0.00 C ATOM 268 O ALA A 18 -5.981 -6.947 -4.711 1.00 0.00 O ATOM 269 CB ALA A 18 -5.210 -4.425 -2.675 1.00 0.00 C ATOM 270 OXT ALA A 18 -3.906 -6.254 -4.793 1.00 0.00 O ATOM 0 H ALA A 18 -3.046 -5.649 -2.225 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.882 -6.411 -2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.131 -4.144 -3.185 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.263 -4.113 -1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.364 -3.935 -3.157 1.00 0.00 H new TER 276 ALA A 18