USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, 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 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= -0.228 (180deg=-0.228) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.088 -0.889 -1.366 1.00 0.00 N ATOM 2 CA GLY A 1 -11.025 -2.308 -1.544 1.00 0.00 C ATOM 3 C GLY A 1 -9.588 -2.779 -1.624 1.00 0.00 C ATOM 4 O GLY A 1 -9.252 -3.894 -1.181 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.083 -0.589 -1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.529 -2.805 -0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.555 -2.588 -2.454 1.00 0.00 H new ATOM 8 N VAL A 2 -8.734 -1.921 -2.140 1.00 0.00 N ATOM 9 CA VAL A 2 -7.334 -2.234 -2.322 1.00 0.00 C ATOM 10 C VAL A 2 -6.485 -1.311 -1.449 1.00 0.00 C ATOM 11 O VAL A 2 -6.092 -0.218 -1.864 1.00 0.00 O ATOM 12 CB VAL A 2 -6.889 -2.136 -3.816 1.00 0.00 C ATOM 13 CG1 VAL A 2 -5.417 -2.507 -3.979 1.00 0.00 C ATOM 14 CG2 VAL A 2 -7.756 -3.024 -4.696 1.00 0.00 C ATOM 0 H VAL A 2 -8.993 -0.983 -2.446 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.184 -3.270 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.016 -1.101 -4.132 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.136 -2.429 -5.029 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.803 -1.827 -3.388 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.259 -3.530 -3.636 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.428 -2.940 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.665 -4.060 -4.369 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.797 -2.709 -4.618 1.00 0.00 H new HETATM 24 N ABA A 3 -6.249 -1.742 -0.240 1.00 0.00 N HETATM 25 CA ABA A 3 -5.446 -0.999 0.706 1.00 0.00 C HETATM 26 C ABA A 3 -4.245 -1.839 1.094 1.00 0.00 C HETATM 27 O ABA A 3 -4.283 -2.615 2.069 1.00 0.00 O HETATM 28 CB ABA A 3 -6.255 -0.606 1.952 1.00 0.00 C HETATM 29 CG ABA A 3 -7.416 0.324 1.669 1.00 0.00 C HETATM 0 HG3 ABA A 3 -8.107 -0.157 0.977 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -7.043 1.247 1.225 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -7.935 0.552 2.600 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -5.588 -0.128 2.669 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.636 -1.511 2.425 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.116 -0.073 0.235 1.00 0.00 H new ATOM 37 N ARG A 4 -3.202 -1.711 0.318 1.00 0.00 N ATOM 38 CA ARG A 4 -1.989 -2.483 0.516 1.00 0.00 C ATOM 39 C ARG A 4 -1.215 -1.945 1.707 1.00 0.00 C ATOM 40 O ARG A 4 -0.813 -0.776 1.717 1.00 0.00 O ATOM 41 CB ARG A 4 -1.110 -2.419 -0.737 1.00 0.00 C ATOM 42 CG ARG A 4 -1.779 -2.929 -2.001 1.00 0.00 C ATOM 43 CD ARG A 4 -0.878 -2.750 -3.209 1.00 0.00 C ATOM 44 NE ARG A 4 -1.514 -3.214 -4.450 1.00 0.00 N ATOM 45 CZ ARG A 4 -0.997 -3.055 -5.682 1.00 0.00 C ATOM 46 NH1 ARG A 4 0.193 -2.482 -5.842 1.00 0.00 N ATOM 47 NH2 ARG A 4 -1.670 -3.479 -6.747 1.00 0.00 N ATOM 0 H ARG A 4 -3.162 -1.069 -0.473 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.266 -3.520 0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.800 -1.386 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.205 -3.000 -0.560 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.029 -3.983 -1.883 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.716 -2.395 -2.161 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.613 -1.697 -3.310 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.051 -3.298 -3.052 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.412 -3.691 -4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.718 -2.161 -5.029 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.580 -2.364 -6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.580 -3.926 -6.631 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.277 -3.358 -7.680 1.00 0.00 H new HETATM 61 N ABA A 5 -0.997 -2.783 2.698 1.00 0.00 N HETATM 62 CA ABA A 5 -0.255 -2.382 3.884 1.00 0.00 C HETATM 63 C ABA A 5 1.251 -2.537 3.636 1.00 0.00 C HETATM 64 O ABA A 5 1.959 -3.271 4.322 1.00 0.00 O HETATM 65 CB ABA A 5 -0.738 -3.149 5.144 1.00 0.00 C HETATM 66 CG ABA A 5 -0.771 -4.664 5.017 1.00 0.00 C HETATM 0 HG3 ABA A 5 0.231 -5.033 4.799 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -1.445 -4.947 4.209 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -1.123 -5.100 5.952 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -1.739 -2.801 5.398 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.088 -2.886 5.979 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.449 -1.328 4.083 1.00 0.00 H new ATOM 74 N VAL A 6 1.724 -1.829 2.654 1.00 0.00 N ATOM 75 CA VAL A 6 3.096 -1.930 2.232 1.00 0.00 C ATOM 76 C VAL A 6 4.044 -1.018 3.002 1.00 0.00 C ATOM 77 O VAL A 6 3.763 0.167 3.245 1.00 0.00 O ATOM 78 CB VAL A 6 3.267 -1.763 0.693 1.00 0.00 C ATOM 79 CG1 VAL A 6 2.714 -2.980 -0.022 1.00 0.00 C ATOM 80 CG2 VAL A 6 2.554 -0.516 0.190 1.00 0.00 C ATOM 0 H VAL A 6 1.169 -1.161 2.118 1.00 0.00 H new ATOM 0 HA VAL A 6 3.388 -2.950 2.482 1.00 0.00 H new ATOM 0 HB VAL A 6 4.332 -1.661 0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.837 -2.857 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.252 -3.870 0.305 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.655 -3.090 0.212 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.692 -0.428 -0.888 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.490 -0.590 0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.969 0.364 0.682 1.00 0.00 H new HETATM 90 N ABA A 7 5.125 -1.610 3.443 1.00 0.00 N HETATM 91 CA ABA A 7 6.199 -0.941 4.110 1.00 0.00 C HETATM 92 C ABA A 7 7.521 -1.419 3.505 1.00 0.00 C HETATM 93 O ABA A 7 8.385 -2.015 4.164 1.00 0.00 O HETATM 94 CB ABA A 7 6.130 -1.189 5.630 1.00 0.00 C HETATM 95 CG ABA A 7 5.997 -2.648 6.045 1.00 0.00 C HETATM 0 HG3 ABA A 7 6.856 -3.210 5.679 1.00 0.00 H new HETATM 0 HG2 ABA A 7 5.083 -3.065 5.622 1.00 0.00 H new HETATM 0 HG1 ABA A 7 5.957 -2.715 7.132 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.283 -0.635 6.034 1.00 0.00 H new HETATM 0 HB2 ABA A 7 7.029 -0.778 6.090 1.00 0.00 H new HETATM 0 HA ABA A 7 6.121 0.137 3.968 1.00 0.00 H new ATOM 103 N ARG A 8 7.651 -1.198 2.224 1.00 0.00 N ATOM 104 CA ARG A 8 8.801 -1.620 1.499 1.00 0.00 C ATOM 105 C ARG A 8 9.577 -0.367 1.160 1.00 0.00 C ATOM 106 O ARG A 8 9.006 0.736 1.108 1.00 0.00 O ATOM 107 CB ARG A 8 8.388 -2.342 0.203 1.00 0.00 C ATOM 108 CG ARG A 8 7.245 -3.359 0.355 1.00 0.00 C ATOM 109 CD ARG A 8 7.567 -4.466 1.352 1.00 0.00 C ATOM 110 NE ARG A 8 8.646 -5.350 0.901 1.00 0.00 N ATOM 111 CZ ARG A 8 9.389 -6.115 1.715 1.00 0.00 C ATOM 112 NH1 ARG A 8 9.251 -6.030 3.038 1.00 0.00 N ATOM 113 NH2 ARG A 8 10.264 -6.964 1.207 1.00 0.00 N ATOM 0 H ARG A 8 6.953 -0.716 1.658 1.00 0.00 H new ATOM 0 HA ARG A 8 9.398 -2.316 2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.091 -1.594 -0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.260 -2.857 -0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.342 -2.839 0.676 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.029 -3.803 -0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.847 -4.018 2.305 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.670 -5.059 1.530 1.00 0.00 H new ATOM 0 HE ARG A 8 8.845 -5.386 -0.099 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.576 -5.379 3.440 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.820 -6.616 3.649 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.375 -7.038 0.196 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.829 -7.546 1.826 1.00 0.00 H new ATOM 127 N ARG A 9 10.840 -0.513 0.941 1.00 0.00 N ATOM 128 CA ARG A 9 11.688 0.615 0.628 1.00 0.00 C ATOM 129 C ARG A 9 11.457 1.055 -0.797 1.00 0.00 C ATOM 130 O ARG A 9 11.904 0.407 -1.761 1.00 0.00 O ATOM 131 CB ARG A 9 13.159 0.299 0.916 1.00 0.00 C ATOM 132 CG ARG A 9 13.426 0.104 2.397 1.00 0.00 C ATOM 133 CD ARG A 9 14.845 -0.352 2.689 1.00 0.00 C ATOM 134 NE ARG A 9 15.877 0.619 2.322 1.00 0.00 N ATOM 135 CZ ARG A 9 17.121 0.615 2.823 1.00 0.00 C ATOM 136 NH1 ARG A 9 17.460 -0.265 3.773 1.00 0.00 N ATOM 137 NH2 ARG A 9 18.015 1.502 2.394 1.00 0.00 N ATOM 0 H ARG A 9 11.324 -1.410 0.971 1.00 0.00 H new ATOM 0 HA ARG A 9 11.423 1.450 1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.447 -0.602 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.783 1.110 0.540 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.236 1.041 2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.725 -0.631 2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.932 -0.572 3.753 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.032 -1.283 2.154 1.00 0.00 H new ATOM 0 HE ARG A 9 15.635 1.342 1.644 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.772 -0.934 4.117 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.407 -0.266 4.153 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.754 2.186 1.683 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.961 1.498 2.776 1.00 0.00 H new ATOM 151 N GLY A 10 10.709 2.121 -0.921 1.00 0.00 N ATOM 152 CA GLY A 10 10.342 2.667 -2.190 1.00 0.00 C ATOM 153 C GLY A 10 8.858 2.543 -2.410 1.00 0.00 C ATOM 154 O GLY A 10 8.279 3.247 -3.247 1.00 0.00 O ATOM 0 H GLY A 10 10.334 2.638 -0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.636 3.715 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.878 2.147 -2.984 1.00 0.00 H new ATOM 158 N VAL A 11 8.236 1.670 -1.634 1.00 0.00 N ATOM 159 CA VAL A 11 6.820 1.371 -1.769 1.00 0.00 C ATOM 160 C VAL A 11 6.164 1.400 -0.390 1.00 0.00 C ATOM 161 O VAL A 11 6.168 0.393 0.342 1.00 0.00 O ATOM 162 CB VAL A 11 6.571 -0.040 -2.409 1.00 0.00 C ATOM 163 CG1 VAL A 11 5.095 -0.271 -2.682 1.00 0.00 C ATOM 164 CG2 VAL A 11 7.398 -0.258 -3.671 1.00 0.00 C ATOM 0 H VAL A 11 8.700 1.148 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 11 6.388 2.125 -2.427 1.00 0.00 H new ATOM 0 HB VAL A 11 6.901 -0.777 -1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.957 -1.257 -3.125 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.538 -0.212 -1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.729 0.491 -3.370 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.190 -1.249 -4.076 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.138 0.498 -4.412 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.458 -0.180 -3.429 1.00 0.00 H new HETATM 174 N ABA A 12 5.651 2.536 -0.021 1.00 0.00 N HETATM 175 CA ABA A 12 4.963 2.679 1.238 1.00 0.00 C HETATM 176 C ABA A 12 3.480 2.815 0.974 1.00 0.00 C HETATM 177 O ABA A 12 3.061 3.232 -0.121 1.00 0.00 O HETATM 178 CB ABA A 12 5.473 3.886 2.026 1.00 0.00 C HETATM 179 CG ABA A 12 6.937 3.801 2.408 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.545 3.727 1.506 1.00 0.00 H new HETATM 0 HG2 ABA A 12 7.100 2.920 3.029 1.00 0.00 H new HETATM 0 HG1 ABA A 12 7.220 4.695 2.964 1.00 0.00 H new HETATM 0 HB3 ABA A 12 4.877 3.993 2.933 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.315 4.787 1.433 1.00 0.00 H new HETATM 0 HA ABA A 12 5.156 1.793 1.843 1.00 0.00 H new ATOM 187 N ARG A 13 2.708 2.402 1.961 1.00 0.00 N ATOM 188 CA ARG A 13 1.259 2.397 1.929 1.00 0.00 C ATOM 189 C ARG A 13 0.676 3.790 1.643 1.00 0.00 C ATOM 190 O ARG A 13 0.698 4.681 2.494 1.00 0.00 O ATOM 191 CB ARG A 13 0.701 1.810 3.263 1.00 0.00 C ATOM 192 CG ARG A 13 1.095 2.594 4.521 1.00 0.00 C ATOM 193 CD ARG A 13 0.496 2.003 5.787 1.00 0.00 C ATOM 194 NE ARG A 13 1.168 0.770 6.231 1.00 0.00 N ATOM 195 CZ ARG A 13 0.585 -0.199 6.950 1.00 0.00 C ATOM 196 NH1 ARG A 13 -0.732 -0.225 7.101 1.00 0.00 N ATOM 197 NH2 ARG A 13 1.323 -1.154 7.499 1.00 0.00 N ATOM 0 H ARG A 13 3.087 2.048 2.839 1.00 0.00 H new ATOM 0 HA ARG A 13 0.945 1.759 1.103 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.387 1.772 3.201 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.051 0.783 3.367 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.181 2.610 4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.769 3.629 4.417 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.548 2.744 6.585 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.560 1.792 5.616 1.00 0.00 H new ATOM 0 HE ARG A 13 2.147 0.645 5.973 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.309 0.496 6.668 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.168 -0.966 7.650 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.335 -1.151 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.878 -1.891 8.046 1.00 0.00 H new HETATM 211 N ABA A 14 0.212 3.983 0.436 1.00 0.00 N HETATM 212 CA ABA A 14 -0.445 5.220 0.057 1.00 0.00 C HETATM 213 C ABA A 14 -1.391 4.909 -1.102 1.00 0.00 C HETATM 214 O ABA A 14 -1.428 5.591 -2.143 1.00 0.00 O HETATM 215 CB ABA A 14 0.595 6.301 -0.318 1.00 0.00 C HETATM 216 CG ABA A 14 0.023 7.705 -0.433 1.00 0.00 C HETATM 0 HG3 ABA A 14 -0.413 8.000 0.522 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -0.747 7.722 -1.204 1.00 0.00 H new HETATM 0 HG1 ABA A 14 0.818 8.401 -0.699 1.00 0.00 H new HETATM 0 HB3 ABA A 14 1.057 6.030 -1.267 1.00 0.00 H new HETATM 0 HB2 ABA A 14 1.386 6.304 0.432 1.00 0.00 H new HETATM 0 HA ABA A 14 -1.017 5.623 0.893 1.00 0.00 H new HETATM 0 H ABA A 14 -0.003 3.118 -0.060 1.00 0.00 H new ATOM 224 N VAL A 15 -2.126 3.841 -0.929 1.00 0.00 N ATOM 225 CA VAL A 15 -3.064 3.383 -1.925 1.00 0.00 C ATOM 226 C VAL A 15 -4.461 3.616 -1.390 1.00 0.00 C ATOM 227 O VAL A 15 -4.919 2.915 -0.488 1.00 0.00 O ATOM 228 CB VAL A 15 -2.918 1.877 -2.204 1.00 0.00 C ATOM 229 CG1 VAL A 15 -3.692 1.463 -3.448 1.00 0.00 C ATOM 230 CG2 VAL A 15 -1.467 1.432 -2.267 1.00 0.00 C ATOM 0 H VAL A 15 -2.092 3.261 -0.091 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.873 3.927 -2.850 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.360 1.357 -1.354 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.567 0.393 -3.615 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.750 1.687 -3.310 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.314 2.012 -4.311 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.423 0.361 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.956 1.971 -3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.980 1.644 -1.315 1.00 0.00 H new HETATM 240 N ABA A 16 -5.105 4.585 -1.914 1.00 0.00 N HETATM 241 CA ABA A 16 -6.425 4.943 -1.476 1.00 0.00 C HETATM 242 C ABA A 16 -7.461 4.411 -2.445 1.00 0.00 C HETATM 243 O ABA A 16 -8.187 5.172 -3.106 1.00 0.00 O HETATM 244 CB ABA A 16 -6.544 6.455 -1.324 1.00 0.00 C HETATM 245 CG ABA A 16 -5.646 7.038 -0.254 1.00 0.00 C HETATM 0 HG3 ABA A 16 -4.605 6.820 -0.494 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -5.896 6.597 0.711 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -5.789 8.118 -0.208 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.579 6.706 -1.092 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.308 6.926 -2.278 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.607 4.491 -0.501 1.00 0.00 H new ATOM 253 N ARG A 17 -7.520 3.116 -2.543 1.00 0.00 N ATOM 254 CA ARG A 17 -8.477 2.457 -3.373 1.00 0.00 C ATOM 255 C ARG A 17 -9.445 1.763 -2.477 1.00 0.00 C ATOM 256 O ARG A 17 -9.030 1.026 -1.595 1.00 0.00 O ATOM 257 CB ARG A 17 -7.811 1.421 -4.278 1.00 0.00 C ATOM 258 CG ARG A 17 -6.825 1.968 -5.288 1.00 0.00 C ATOM 259 CD ARG A 17 -7.468 2.969 -6.215 1.00 0.00 C ATOM 260 NE ARG A 17 -6.545 3.387 -7.262 1.00 0.00 N ATOM 261 CZ ARG A 17 -6.381 4.630 -7.712 1.00 0.00 C ATOM 262 NH1 ARG A 17 -7.039 5.649 -7.171 1.00 0.00 N ATOM 263 NH2 ARG A 17 -5.552 4.851 -8.703 1.00 0.00 N ATOM 0 H ARG A 17 -6.897 2.483 -2.042 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.969 3.192 -4.009 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.294 0.695 -3.650 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.590 0.880 -4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.993 2.440 -4.765 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.410 1.147 -5.872 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.359 2.531 -6.666 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.794 3.839 -5.645 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.971 2.660 -7.690 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.683 5.487 -6.397 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.900 6.594 -7.529 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.040 4.075 -9.122 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.419 5.799 -9.055 1.00 0.00 H new ATOM 277 N ARG A 18 -10.712 1.997 -2.679 1.00 0.00 N ATOM 278 CA ARG A 18 -11.729 1.372 -1.848 1.00 0.00 C ATOM 279 C ARG A 18 -11.799 -0.125 -2.143 1.00 0.00 C ATOM 280 O ARG A 18 -12.456 -0.562 -3.091 1.00 0.00 O ATOM 281 CB ARG A 18 -13.093 2.034 -2.051 1.00 0.00 C ATOM 282 CG ARG A 18 -13.132 3.512 -1.684 1.00 0.00 C ATOM 283 CD ARG A 18 -12.779 3.753 -0.213 1.00 0.00 C ATOM 284 NE ARG A 18 -12.919 5.172 0.143 1.00 0.00 N ATOM 285 CZ ARG A 18 -12.830 5.691 1.374 1.00 0.00 C ATOM 286 NH1 ARG A 18 -12.560 4.923 2.415 1.00 0.00 N ATOM 287 NH2 ARG A 18 -13.023 6.994 1.547 1.00 0.00 N ATOM 0 H ARG A 18 -11.074 2.613 -3.407 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.451 1.509 -0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.386 1.923 -3.095 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.834 1.503 -1.453 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.435 4.060 -2.318 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.127 3.909 -1.887 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.428 3.150 0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.756 3.427 -0.024 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.101 5.823 -0.620 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.416 3.921 2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.495 5.332 3.347 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.237 7.589 0.746 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.958 7.400 2.481 1.00 0.00 H new TER 301 ARG A 18