USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 162 hydrogens (42 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 5 ABA HN2 : A 5 ABA N : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 5 ABA H : A 5 ABA N : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 7 ABA HN2 : A 7 ABA N : A 6 VAL C :(H bumps) USER MOD NoAdj-H: A 7 ABA H : A 7 ABA N : A 6 VAL C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 VAL C :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 VAL C :(H bumps) USER MOD NoAdj-H: A 14 ABA HN2 : A 14 ABA N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 ABA H : A 14 ABA N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 16 ABA HN2 : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD NoAdj-H: A 16 ABA H : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.126 (180deg=-0.126) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.449 -2.019 -2.203 1.00 0.00 N ATOM 2 CA GLY A 1 -10.014 -3.217 -2.847 1.00 0.00 C ATOM 3 C GLY A 1 -8.562 -3.418 -2.535 1.00 0.00 C ATOM 4 O GLY A 1 -8.117 -4.529 -2.229 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.456 -1.861 -2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.599 -4.069 -2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.165 -3.145 -3.924 1.00 0.00 H new ATOM 8 N VAL A 2 -7.835 -2.326 -2.575 1.00 0.00 N ATOM 9 CA VAL A 2 -6.442 -2.297 -2.233 1.00 0.00 C ATOM 10 C VAL A 2 -6.182 -1.114 -1.288 1.00 0.00 C ATOM 11 O VAL A 2 -6.219 0.062 -1.680 1.00 0.00 O ATOM 12 CB VAL A 2 -5.500 -2.273 -3.499 1.00 0.00 C ATOM 13 CG1 VAL A 2 -5.781 -1.095 -4.429 1.00 0.00 C ATOM 14 CG2 VAL A 2 -4.032 -2.300 -3.089 1.00 0.00 C ATOM 0 H VAL A 2 -8.208 -1.418 -2.852 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.194 -3.225 -1.717 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.723 -3.178 -4.065 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.102 -1.134 -5.280 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.810 -1.149 -4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.632 -0.161 -3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.405 -2.283 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.810 -1.429 -2.472 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.830 -3.208 -2.521 1.00 0.00 H new HETATM 24 N ABA A 3 -6.004 -1.431 -0.041 1.00 0.00 N HETATM 25 CA ABA A 3 -5.774 -0.435 0.969 1.00 0.00 C HETATM 26 C ABA A 3 -4.260 -0.285 1.151 1.00 0.00 C HETATM 27 O ABA A 3 -3.480 -1.120 0.671 1.00 0.00 O HETATM 28 CB ABA A 3 -6.464 -0.865 2.277 1.00 0.00 C HETATM 29 CG ABA A 3 -6.503 0.206 3.355 1.00 0.00 C HETATM 0 HG3 ABA A 3 -7.045 1.076 2.984 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -5.485 0.497 3.616 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -7.007 -0.185 4.239 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -5.950 -1.741 2.672 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -7.485 -1.170 2.050 1.00 0.00 H new HETATM 0 HA ABA A 3 -6.193 0.528 0.677 1.00 0.00 H new ATOM 37 N ARG A 4 -3.860 0.789 1.796 1.00 0.00 N ATOM 38 CA ARG A 4 -2.477 1.099 2.007 1.00 0.00 C ATOM 39 C ARG A 4 -1.829 0.199 3.035 1.00 0.00 C ATOM 40 O ARG A 4 -1.915 0.424 4.248 1.00 0.00 O ATOM 41 CB ARG A 4 -2.265 2.594 2.341 1.00 0.00 C ATOM 42 CG ARG A 4 -3.109 3.150 3.484 1.00 0.00 C ATOM 43 CD ARG A 4 -2.705 4.584 3.812 1.00 0.00 C ATOM 44 NE ARG A 4 -1.322 4.659 4.320 1.00 0.00 N ATOM 45 CZ ARG A 4 -0.533 5.750 4.302 1.00 0.00 C ATOM 46 NH1 ARG A 4 -0.986 6.913 3.831 1.00 0.00 N ATOM 47 NH2 ARG A 4 0.705 5.671 4.773 1.00 0.00 N ATOM 0 H ARG A 4 -4.501 1.477 2.191 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.972 0.903 1.061 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.214 2.746 2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.472 3.179 1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.164 3.119 3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.990 2.523 4.368 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.799 5.202 2.919 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.389 4.994 4.556 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.928 3.808 4.721 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.941 6.983 3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.378 7.732 3.823 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.054 4.788 5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.308 6.494 4.762 1.00 0.00 H new HETATM 61 N ABA A 5 -1.228 -0.831 2.548 1.00 0.00 N HETATM 62 CA ABA A 5 -0.443 -1.709 3.349 1.00 0.00 C HETATM 63 C ABA A 5 0.988 -1.488 2.908 1.00 0.00 C HETATM 64 O ABA A 5 1.432 -2.020 1.872 1.00 0.00 O HETATM 65 CB ABA A 5 -0.881 -3.165 3.141 1.00 0.00 C HETATM 66 CG ABA A 5 -0.189 -4.157 4.046 1.00 0.00 C HETATM 0 HG3 ABA A 5 -0.397 -3.907 5.086 1.00 0.00 H new HETATM 0 HG2 ABA A 5 0.886 -4.120 3.872 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -0.556 -5.161 3.834 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -0.693 -3.444 2.104 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -1.957 -3.235 3.300 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.560 -1.508 4.414 1.00 0.00 H new ATOM 74 N VAL A 6 1.686 -0.653 3.633 1.00 0.00 N ATOM 75 CA VAL A 6 3.020 -0.274 3.248 1.00 0.00 C ATOM 76 C VAL A 6 4.044 -1.346 3.623 1.00 0.00 C ATOM 77 O VAL A 6 4.518 -1.440 4.765 1.00 0.00 O ATOM 78 CB VAL A 6 3.416 1.157 3.752 1.00 0.00 C ATOM 79 CG1 VAL A 6 2.481 2.192 3.146 1.00 0.00 C ATOM 80 CG2 VAL A 6 3.381 1.276 5.268 1.00 0.00 C ATOM 0 H VAL A 6 1.352 -0.222 4.495 1.00 0.00 H new ATOM 0 HA VAL A 6 3.026 -0.207 2.160 1.00 0.00 H new ATOM 0 HB VAL A 6 4.443 1.334 3.433 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.760 3.185 3.499 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.557 2.159 2.059 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.455 1.975 3.445 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.664 2.287 5.560 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.374 1.063 5.627 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.080 0.563 5.705 1.00 0.00 H new HETATM 90 N ABA A 7 4.320 -2.204 2.670 1.00 0.00 N HETATM 91 CA ABA A 7 5.270 -3.246 2.837 1.00 0.00 C HETATM 92 C ABA A 7 6.250 -3.238 1.676 1.00 0.00 C HETATM 93 O ABA A 7 6.388 -4.241 0.977 1.00 0.00 O HETATM 94 CB ABA A 7 4.545 -4.597 2.880 1.00 0.00 C HETATM 95 CG ABA A 7 3.586 -4.775 4.037 1.00 0.00 C HETATM 0 HG3 ABA A 7 2.812 -4.009 3.990 1.00 0.00 H new HETATM 0 HG2 ABA A 7 4.130 -4.684 4.977 1.00 0.00 H new HETATM 0 HG1 ABA A 7 3.124 -5.761 3.979 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.291 -5.391 2.921 1.00 0.00 H new HETATM 0 HB2 ABA A 7 3.994 -4.726 1.948 1.00 0.00 H new HETATM 0 HA ABA A 7 5.813 -3.091 3.770 1.00 0.00 H new ATOM 103 N ARG A 8 6.906 -2.113 1.458 1.00 0.00 N ATOM 104 CA ARG A 8 7.934 -1.994 0.461 1.00 0.00 C ATOM 105 C ARG A 8 8.946 -0.991 0.898 1.00 0.00 C ATOM 106 O ARG A 8 8.647 0.199 1.048 1.00 0.00 O ATOM 107 CB ARG A 8 7.413 -1.684 -0.961 1.00 0.00 C ATOM 108 CG ARG A 8 7.096 -2.925 -1.784 1.00 0.00 C ATOM 109 CD ARG A 8 6.697 -2.591 -3.210 1.00 0.00 C ATOM 110 NE ARG A 8 6.542 -3.810 -4.026 1.00 0.00 N ATOM 111 CZ ARG A 8 6.345 -3.847 -5.361 1.00 0.00 C ATOM 112 NH1 ARG A 8 6.218 -2.717 -6.065 1.00 0.00 N ATOM 113 NH2 ARG A 8 6.262 -5.015 -5.983 1.00 0.00 N ATOM 0 H ARG A 8 6.733 -1.252 1.977 1.00 0.00 H new ATOM 0 HA ARG A 8 8.398 -2.977 0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.514 -1.072 -0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.159 -1.090 -1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.967 -3.580 -1.798 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.289 -3.479 -1.304 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.761 -2.033 -3.206 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.452 -1.945 -3.659 1.00 0.00 H new ATOM 0 HE ARG A 8 6.588 -4.705 -3.538 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.270 -1.814 -5.594 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.070 -2.758 -7.073 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.347 -5.882 -5.453 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.113 -5.046 -6.992 1.00 0.00 H new ATOM 127 N ARG A 9 10.122 -1.481 1.135 1.00 0.00 N ATOM 128 CA ARG A 9 11.244 -0.697 1.566 1.00 0.00 C ATOM 129 C ARG A 9 11.812 0.050 0.379 1.00 0.00 C ATOM 130 O ARG A 9 12.823 -0.348 -0.223 1.00 0.00 O ATOM 131 CB ARG A 9 12.302 -1.595 2.245 1.00 0.00 C ATOM 132 CG ARG A 9 12.039 -1.914 3.730 1.00 0.00 C ATOM 133 CD ARG A 9 10.663 -2.533 3.998 1.00 0.00 C ATOM 134 NE ARG A 9 10.473 -3.818 3.319 1.00 0.00 N ATOM 135 CZ ARG A 9 9.404 -4.615 3.446 1.00 0.00 C ATOM 136 NH1 ARG A 9 8.385 -4.265 4.232 1.00 0.00 N ATOM 137 NH2 ARG A 9 9.357 -5.756 2.773 1.00 0.00 N ATOM 0 H ARG A 9 10.338 -2.472 1.031 1.00 0.00 H new ATOM 0 HA ARG A 9 10.923 0.033 2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.366 -2.534 1.694 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.274 -1.110 2.161 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.810 -2.597 4.087 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.133 -0.996 4.311 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.536 -2.673 5.072 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.888 -1.838 3.673 1.00 0.00 H new ATOM 0 HE ARG A 9 11.218 -4.132 2.697 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.415 -3.383 4.743 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.576 -4.879 4.322 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.131 -6.021 2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.547 -6.369 2.864 1.00 0.00 H new ATOM 151 N GLY A 10 11.138 1.106 0.051 1.00 0.00 N ATOM 152 CA GLY A 10 11.470 1.908 -1.073 1.00 0.00 C ATOM 153 C GLY A 10 10.268 2.694 -1.513 1.00 0.00 C ATOM 154 O GLY A 10 10.393 3.831 -1.978 1.00 0.00 O ATOM 0 H GLY A 10 10.325 1.438 0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.285 2.585 -0.819 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.822 1.277 -1.889 1.00 0.00 H new ATOM 158 N VAL A 11 9.079 2.122 -1.327 1.00 0.00 N ATOM 159 CA VAL A 11 7.874 2.794 -1.736 1.00 0.00 C ATOM 160 C VAL A 11 6.703 2.432 -0.829 1.00 0.00 C ATOM 161 O VAL A 11 6.264 1.277 -0.743 1.00 0.00 O ATOM 162 CB VAL A 11 7.531 2.574 -3.256 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.348 1.108 -3.609 1.00 0.00 C ATOM 164 CG2 VAL A 11 6.310 3.389 -3.669 1.00 0.00 C ATOM 0 H VAL A 11 8.938 1.206 -0.900 1.00 0.00 H new ATOM 0 HA VAL A 11 8.062 3.862 -1.626 1.00 0.00 H new ATOM 0 HB VAL A 11 8.392 2.930 -3.822 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.113 1.016 -4.669 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.267 0.564 -3.392 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.532 0.691 -3.019 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.097 3.217 -4.724 1.00 0.00 H new ATOM 0 HG22 VAL A 11 5.451 3.085 -3.071 1.00 0.00 H new ATOM 0 HG23 VAL A 11 6.508 4.449 -3.507 1.00 0.00 H new HETATM 174 N ABA A 12 6.234 3.414 -0.134 1.00 0.00 N HETATM 175 CA ABA A 12 5.127 3.261 0.752 1.00 0.00 C HETATM 176 C ABA A 12 3.842 3.472 -0.024 1.00 0.00 C HETATM 177 O ABA A 12 3.410 4.607 -0.240 1.00 0.00 O HETATM 178 CB ABA A 12 5.234 4.240 1.918 1.00 0.00 C HETATM 179 CG ABA A 12 6.437 4.011 2.797 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.346 4.114 2.204 1.00 0.00 H new HETATM 0 HG2 ABA A 12 6.392 3.008 3.221 1.00 0.00 H new HETATM 0 HG1 ABA A 12 6.444 4.745 3.603 1.00 0.00 H new HETATM 0 HB3 ABA A 12 4.332 4.166 2.526 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.271 5.256 1.525 1.00 0.00 H new HETATM 0 HA ABA A 12 5.129 2.255 1.170 1.00 0.00 H new ATOM 187 N ARG A 13 3.283 2.368 -0.478 1.00 0.00 N ATOM 188 CA ARG A 13 2.064 2.330 -1.276 1.00 0.00 C ATOM 189 C ARG A 13 0.874 2.864 -0.467 1.00 0.00 C ATOM 190 O ARG A 13 0.231 2.128 0.292 1.00 0.00 O ATOM 191 CB ARG A 13 1.820 0.883 -1.728 1.00 0.00 C ATOM 192 CG ARG A 13 0.737 0.690 -2.776 1.00 0.00 C ATOM 193 CD ARG A 13 0.633 -0.782 -3.141 1.00 0.00 C ATOM 194 NE ARG A 13 -0.281 -1.039 -4.256 1.00 0.00 N ATOM 195 CZ ARG A 13 -0.375 -2.213 -4.910 1.00 0.00 C ATOM 196 NH1 ARG A 13 0.358 -3.261 -4.528 1.00 0.00 N ATOM 197 NH2 ARG A 13 -1.202 -2.334 -5.937 1.00 0.00 N ATOM 0 H ARG A 13 3.673 1.443 -0.299 1.00 0.00 H new ATOM 0 HA ARG A 13 2.174 2.969 -2.153 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.755 0.483 -2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.562 0.288 -0.852 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.219 1.048 -2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.967 1.279 -3.664 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.624 -1.156 -3.399 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.298 -1.343 -2.269 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.888 -0.277 -4.558 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.995 -3.176 -3.736 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.281 -4.147 -5.028 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.768 -1.538 -6.233 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.273 -3.223 -6.432 1.00 0.00 H new HETATM 211 N ABA A 14 0.599 4.130 -0.637 1.00 0.00 N HETATM 212 CA ABA A 14 -0.427 4.824 0.106 1.00 0.00 C HETATM 213 C ABA A 14 -1.736 4.931 -0.691 1.00 0.00 C HETATM 214 O ABA A 14 -2.150 6.006 -1.114 1.00 0.00 O HETATM 215 CB ABA A 14 0.085 6.210 0.564 1.00 0.00 C HETATM 216 CG ABA A 14 0.644 7.086 -0.552 1.00 0.00 C HETATM 0 HG3 ABA A 14 -0.132 7.268 -1.295 1.00 0.00 H new HETATM 0 HG2 ABA A 14 1.486 6.580 -1.024 1.00 0.00 H new HETATM 0 HG1 ABA A 14 0.978 8.036 -0.136 1.00 0.00 H new HETATM 0 HB3 ABA A 14 0.861 6.065 1.316 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.734 6.742 1.049 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.656 4.238 0.996 1.00 0.00 H new ATOM 224 N VAL A 15 -2.382 3.817 -0.884 1.00 0.00 N ATOM 225 CA VAL A 15 -3.614 3.793 -1.637 1.00 0.00 C ATOM 226 C VAL A 15 -4.830 3.552 -0.744 1.00 0.00 C ATOM 227 O VAL A 15 -4.903 2.578 -0.029 1.00 0.00 O ATOM 228 CB VAL A 15 -3.564 2.764 -2.806 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.571 3.222 -3.855 1.00 0.00 C ATOM 230 CG2 VAL A 15 -3.172 1.371 -2.308 1.00 0.00 C ATOM 0 H VAL A 15 -2.080 2.909 -0.532 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.724 4.784 -2.077 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.562 2.705 -3.241 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.542 2.498 -4.669 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.875 4.193 -4.245 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.581 3.305 -3.407 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.147 0.678 -3.149 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.187 1.414 -1.844 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.903 1.027 -1.576 1.00 0.00 H new HETATM 240 N ABA A 16 -5.752 4.466 -0.752 1.00 0.00 N HETATM 241 CA ABA A 16 -6.978 4.302 -0.010 1.00 0.00 C HETATM 242 C ABA A 16 -8.115 3.890 -0.953 1.00 0.00 C HETATM 243 O ABA A 16 -9.084 4.631 -1.180 1.00 0.00 O HETATM 244 CB ABA A 16 -7.310 5.570 0.812 1.00 0.00 C HETATM 245 CG ABA A 16 -7.316 6.872 0.026 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.061 6.815 -0.767 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -6.332 7.037 -0.412 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -7.559 7.699 0.693 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -6.586 5.657 1.622 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -8.289 5.438 1.272 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.850 3.497 0.714 1.00 0.00 H new ATOM 253 N ARG A 17 -7.986 2.709 -1.521 1.00 0.00 N ATOM 254 CA ARG A 17 -8.949 2.233 -2.463 1.00 0.00 C ATOM 255 C ARG A 17 -9.684 1.058 -1.866 1.00 0.00 C ATOM 256 O ARG A 17 -9.114 0.270 -1.110 1.00 0.00 O ATOM 257 CB ARG A 17 -8.276 1.820 -3.782 1.00 0.00 C ATOM 258 CG ARG A 17 -7.403 2.900 -4.417 1.00 0.00 C ATOM 259 CD ARG A 17 -8.174 4.186 -4.718 1.00 0.00 C ATOM 260 NE ARG A 17 -9.229 4.018 -5.732 1.00 0.00 N ATOM 261 CZ ARG A 17 -10.145 4.959 -6.038 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.212 6.089 -5.327 1.00 0.00 N ATOM 263 NH2 ARG A 17 -10.996 4.762 -7.037 1.00 0.00 N ATOM 0 H ARG A 17 -7.216 2.066 -1.338 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.652 3.036 -2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.664 0.937 -3.601 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.049 1.531 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.572 3.128 -3.749 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.972 2.515 -5.342 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.624 4.554 -3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.473 4.949 -5.058 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.269 3.132 -6.236 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.569 6.242 -4.550 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.906 6.799 -5.561 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.958 3.897 -7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.688 5.476 -7.266 1.00 0.00 H new ATOM 277 N ARG A 18 -10.925 0.943 -2.195 1.00 0.00 N ATOM 278 CA ARG A 18 -11.768 -0.127 -1.696 1.00 0.00 C ATOM 279 C ARG A 18 -11.555 -1.394 -2.499 1.00 0.00 C ATOM 280 O ARG A 18 -12.360 -1.765 -3.370 1.00 0.00 O ATOM 281 CB ARG A 18 -13.221 0.309 -1.681 1.00 0.00 C ATOM 282 CG ARG A 18 -13.466 1.433 -0.702 1.00 0.00 C ATOM 283 CD ARG A 18 -14.873 1.953 -0.781 1.00 0.00 C ATOM 284 NE ARG A 18 -15.118 2.972 0.232 1.00 0.00 N ATOM 285 CZ ARG A 18 -15.975 3.974 0.125 1.00 0.00 C ATOM 286 NH1 ARG A 18 -16.684 4.131 -0.980 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.140 4.805 1.137 1.00 0.00 N ATOM 0 H ARG A 18 -11.403 1.588 -2.824 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.487 -0.352 -0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.513 0.629 -2.681 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.852 -0.541 -1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.266 1.082 0.310 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.768 2.246 -0.901 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.054 2.371 -1.771 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.575 1.130 -0.649 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.583 2.907 1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -16.572 3.478 -1.755 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.343 4.905 -1.057 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.608 4.673 1.997 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.800 5.579 1.059 1.00 0.00 H new TER 301 ARG A 18