USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 138 hydrogens (2 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 Single : A 1 VAL N :NH3+ 170:sc= -2.32! (180deg=-2.4) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.2 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.984 0.036 2.725 1.00 0.00 N ATOM 2 CA VAL A 1 -8.457 -1.301 3.099 1.00 0.00 C ATOM 3 C VAL A 1 -7.175 -1.619 2.336 1.00 0.00 C ATOM 4 O VAL A 1 -7.078 -1.372 1.133 1.00 0.00 O ATOM 5 CB VAL A 1 -9.492 -2.409 2.819 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.814 -2.480 1.334 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.988 -3.751 3.329 1.00 0.00 C ATOM 0 H1 VAL A 1 -9.936 0.158 3.124 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.354 0.774 3.099 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.031 0.113 1.689 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.244 -1.270 4.168 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.411 -2.165 3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -10.546 -3.268 1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.223 -1.525 1.004 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.904 -2.698 0.774 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -9.731 -4.521 3.123 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.054 -4.004 2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.817 -3.691 4.404 1.00 0.00 H new ATOM 19 N ARG A 2 -6.194 -2.171 3.041 1.00 0.00 N ATOM 20 CA ARG A 2 -4.923 -2.529 2.426 1.00 0.00 C ATOM 21 C ARG A 2 -5.108 -3.696 1.460 1.00 0.00 C ATOM 22 O ARG A 2 -5.771 -4.681 1.786 1.00 0.00 O ATOM 23 CB ARG A 2 -3.895 -2.892 3.500 1.00 0.00 C ATOM 24 CG ARG A 2 -2.509 -3.177 2.944 1.00 0.00 C ATOM 25 CD ARG A 2 -1.523 -3.518 4.051 1.00 0.00 C ATOM 26 NE ARG A 2 -1.900 -4.734 4.768 1.00 0.00 N ATOM 27 CZ ARG A 2 -1.949 -5.940 4.208 1.00 0.00 C ATOM 28 NH1 ARG A 2 -1.628 -6.096 2.930 1.00 0.00 N ATOM 29 NH2 ARG A 2 -2.313 -6.992 4.928 1.00 0.00 N ATOM 0 H ARG A 2 -6.255 -2.380 4.038 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.556 -1.668 1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.828 -2.075 4.218 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.246 -3.768 4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.563 -4.004 2.236 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.152 -2.308 2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.528 -3.643 3.624 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.466 -2.687 4.754 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.140 -4.654 5.756 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.343 -5.290 2.374 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.667 -7.022 2.504 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.556 -6.877 5.912 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.350 -7.916 4.498 1.00 0.00 H new ATOM 43 N ARG A 3 -4.523 -3.578 0.272 1.00 0.00 N ATOM 44 CA ARG A 3 -4.632 -4.625 -0.740 1.00 0.00 C ATOM 45 C ARG A 3 -3.667 -4.380 -1.897 1.00 0.00 C ATOM 46 O ARG A 3 -4.024 -4.543 -3.064 1.00 0.00 O ATOM 47 CB ARG A 3 -6.061 -4.702 -1.273 1.00 0.00 C ATOM 48 CG ARG A 3 -6.570 -3.383 -1.827 1.00 0.00 C ATOM 49 CD ARG A 3 -7.808 -3.589 -2.677 1.00 0.00 C ATOM 50 NE ARG A 3 -8.885 -4.236 -1.933 1.00 0.00 N ATOM 51 CZ ARG A 3 -10.064 -4.546 -2.463 1.00 0.00 C ATOM 52 NH1 ARG A 3 -10.316 -4.268 -3.736 1.00 0.00 N ATOM 53 NH2 ARG A 3 -10.993 -5.134 -1.722 1.00 0.00 N ATOM 0 H ARG A 3 -3.970 -2.770 -0.014 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.370 -5.571 -0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.109 -5.459 -2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.723 -5.030 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.798 -2.704 -1.005 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.790 -2.911 -2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.155 -2.626 -3.051 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.553 -4.196 -3.546 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.724 -4.463 -0.952 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.604 -3.816 -4.310 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.221 -4.507 -4.141 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.804 -5.349 -0.743 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.897 -5.371 -2.131 1.00 0.00 H new ATOM 67 N TYR A 4 -2.442 -3.998 -1.564 1.00 0.00 N ATOM 68 CA TYR A 4 -1.419 -3.740 -2.571 1.00 0.00 C ATOM 69 C TYR A 4 -0.015 -4.059 -2.022 1.00 0.00 C ATOM 70 O TYR A 4 0.100 -4.742 -1.004 1.00 0.00 O ATOM 71 CB TYR A 4 -1.478 -2.291 -3.072 1.00 0.00 C ATOM 72 CG TYR A 4 -2.469 -1.361 -2.438 1.00 0.00 C ATOM 73 CD1 TYR A 4 -2.596 -1.248 -1.063 1.00 0.00 C ATOM 74 CD2 TYR A 4 -3.226 -0.529 -3.240 1.00 0.00 C ATOM 75 CE1 TYR A 4 -3.467 -0.339 -0.508 1.00 0.00 C ATOM 76 CE2 TYR A 4 -4.089 0.387 -2.700 1.00 0.00 C ATOM 77 CZ TYR A 4 -4.214 0.482 -1.330 1.00 0.00 C ATOM 78 OH TYR A 4 -5.080 1.399 -0.783 1.00 0.00 O ATOM 0 H TYR A 4 -2.131 -3.859 -0.603 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.620 -4.398 -3.416 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.486 -1.855 -2.948 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -1.683 -2.317 -4.142 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.004 -1.881 -0.419 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.135 -0.602 -4.314 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.566 -0.268 0.565 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.669 1.032 -3.344 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.526 1.896 -1.500 1.00 0.00 H new ATOM 88 N PRO A 5 1.085 -3.577 -2.675 1.00 0.00 N ATOM 89 CA PRO A 5 2.451 -3.839 -2.211 1.00 0.00 C ATOM 90 C PRO A 5 2.634 -3.582 -0.731 1.00 0.00 C ATOM 91 O PRO A 5 1.914 -2.782 -0.148 1.00 0.00 O ATOM 92 CB PRO A 5 3.281 -2.836 -2.982 1.00 0.00 C ATOM 93 CG PRO A 5 2.552 -2.648 -4.249 1.00 0.00 C ATOM 94 CD PRO A 5 1.101 -2.748 -3.903 1.00 0.00 C ATOM 0 HA PRO A 5 2.722 -4.883 -2.368 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.377 -1.897 -2.436 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.291 -3.207 -3.157 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.782 -1.679 -4.693 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.833 -3.408 -4.978 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.663 -1.765 -3.728 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.530 -3.213 -4.706 1.00 0.00 H new ATOM 102 N TRP A 6 3.624 -4.229 -0.130 1.00 0.00 N ATOM 103 CA TRP A 6 3.908 -4.004 1.276 1.00 0.00 C ATOM 104 C TRP A 6 4.330 -2.553 1.446 1.00 0.00 C ATOM 105 O TRP A 6 4.030 -1.912 2.453 1.00 0.00 O ATOM 106 CB TRP A 6 5.007 -4.941 1.772 1.00 0.00 C ATOM 107 CG TRP A 6 6.286 -4.811 1.016 1.00 0.00 C ATOM 108 CD1 TRP A 6 6.565 -5.300 -0.226 1.00 0.00 C ATOM 109 CD2 TRP A 6 7.468 -4.163 1.469 1.00 0.00 C ATOM 110 NE1 TRP A 6 7.856 -4.984 -0.575 1.00 0.00 N ATOM 111 CE2 TRP A 6 8.432 -4.285 0.454 1.00 0.00 C ATOM 112 CE3 TRP A 6 7.798 -3.487 2.638 1.00 0.00 C ATOM 113 CZ2 TRP A 6 9.712 -3.751 0.580 1.00 0.00 C ATOM 114 CZ3 TRP A 6 9.061 -2.960 2.765 1.00 0.00 C ATOM 115 CH2 TRP A 6 10.010 -3.093 1.742 1.00 0.00 C ATOM 0 H TRP A 6 4.235 -4.905 -0.589 1.00 0.00 H new ATOM 0 HA TRP A 6 3.016 -4.211 1.868 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.196 -4.741 2.827 1.00 0.00 H new ATOM 0 HB3 TRP A 6 4.655 -5.970 1.701 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.874 -5.854 -0.844 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.311 -5.229 -1.455 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.075 -3.378 3.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.442 -3.852 -0.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 9.327 -2.434 3.670 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.994 -2.668 1.873 1.00 0.00 H new ATOM 126 N TRP A 7 5.012 -2.041 0.421 1.00 0.00 N ATOM 127 CA TRP A 7 5.466 -0.658 0.407 1.00 0.00 C ATOM 128 C TRP A 7 4.365 0.272 -0.007 1.00 0.00 C ATOM 129 O TRP A 7 4.475 1.487 0.159 1.00 0.00 O ATOM 130 CB TRP A 7 6.638 -0.449 -0.547 1.00 0.00 C ATOM 131 CG TRP A 7 6.571 -1.229 -1.822 1.00 0.00 C ATOM 132 CD1 TRP A 7 7.197 -2.383 -2.054 1.00 0.00 C ATOM 133 CD2 TRP A 7 5.883 -0.913 -3.018 1.00 0.00 C ATOM 134 NE1 TRP A 7 6.989 -2.817 -3.333 1.00 0.00 N ATOM 135 CE2 TRP A 7 6.172 -1.930 -3.952 1.00 0.00 C ATOM 136 CE3 TRP A 7 5.062 0.118 -3.394 1.00 0.00 C ATOM 137 CZ2 TRP A 7 5.662 -1.928 -5.243 1.00 0.00 C ATOM 138 CZ3 TRP A 7 4.550 0.117 -4.661 1.00 0.00 C ATOM 139 CH2 TRP A 7 4.847 -0.893 -5.581 1.00 0.00 C ATOM 0 H TRP A 7 5.261 -2.571 -0.414 1.00 0.00 H new ATOM 0 HA TRP A 7 5.784 -0.438 1.426 1.00 0.00 H new ATOM 0 HB2 TRP A 7 6.701 0.611 -0.792 1.00 0.00 H new ATOM 0 HB3 TRP A 7 7.559 -0.712 -0.027 1.00 0.00 H new ATOM 0 HD1 TRP A 7 7.793 -2.909 -1.323 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.381 -3.662 -3.750 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.825 0.914 -2.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 5.901 -2.712 -5.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.895 0.922 -4.961 1.00 0.00 H new ATOM 0 HH2 TRP A 7 4.423 -0.851 -6.574 1.00 0.00 H new ATOM 150 N TRP A 8 3.328 -0.277 -0.604 1.00 0.00 N ATOM 151 CA TRP A 8 2.272 0.560 -1.087 1.00 0.00 C ATOM 152 C TRP A 8 1.621 1.397 0.019 1.00 0.00 C ATOM 153 O TRP A 8 1.387 2.584 -0.168 1.00 0.00 O ATOM 154 CB TRP A 8 1.203 -0.228 -1.806 1.00 0.00 C ATOM 155 CG TRP A 8 0.271 0.657 -2.509 1.00 0.00 C ATOM 156 CD1 TRP A 8 -0.826 1.261 -2.003 1.00 0.00 C ATOM 157 CD2 TRP A 8 0.366 1.030 -3.849 1.00 0.00 C ATOM 158 NE1 TRP A 8 -1.445 1.989 -2.979 1.00 0.00 N ATOM 159 CE2 TRP A 8 -0.719 1.861 -4.129 1.00 0.00 C ATOM 160 CE3 TRP A 8 1.274 0.727 -4.835 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -0.925 2.396 -5.374 1.00 0.00 C ATOM 162 CZ3 TRP A 8 1.082 1.258 -6.089 1.00 0.00 C ATOM 163 CH2 TRP A 8 -0.020 2.090 -6.353 1.00 0.00 C ATOM 0 H TRP A 8 3.202 -1.277 -0.760 1.00 0.00 H new ATOM 0 HA TRP A 8 2.750 1.239 -1.793 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.668 -0.910 -2.518 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.656 -0.840 -1.089 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.163 1.180 -0.980 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.300 2.533 -2.868 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.119 0.087 -4.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.771 3.036 -5.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.784 1.034 -6.878 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.154 2.494 -7.345 1.00 0.00 H new ATOM 174 N PRO A 9 1.274 0.787 1.170 1.00 0.00 N ATOM 175 CA PRO A 9 0.621 1.496 2.266 1.00 0.00 C ATOM 176 C PRO A 9 1.210 2.882 2.504 1.00 0.00 C ATOM 177 O PRO A 9 0.479 3.853 2.680 1.00 0.00 O ATOM 178 CB PRO A 9 0.884 0.592 3.467 1.00 0.00 C ATOM 179 CG PRO A 9 0.969 -0.783 2.900 1.00 0.00 C ATOM 180 CD PRO A 9 1.448 -0.641 1.475 1.00 0.00 C ATOM 0 HA PRO A 9 -0.435 1.674 2.064 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.808 0.868 3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.082 0.668 4.202 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.658 -1.398 3.479 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.003 -1.275 2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.490 -0.945 1.374 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.867 -1.266 0.797 1.00 0.00 H new ATOM 188 N TYR A 10 2.534 2.971 2.494 1.00 0.00 N ATOM 189 CA TYR A 10 3.208 4.248 2.697 1.00 0.00 C ATOM 190 C TYR A 10 2.810 5.211 1.587 1.00 0.00 C ATOM 191 O TYR A 10 2.646 6.411 1.808 1.00 0.00 O ATOM 192 CB TYR A 10 4.732 4.072 2.699 1.00 0.00 C ATOM 193 CG TYR A 10 5.224 2.921 3.550 1.00 0.00 C ATOM 194 CD1 TYR A 10 5.077 1.609 3.122 1.00 0.00 C ATOM 195 CD2 TYR A 10 5.850 3.146 4.770 1.00 0.00 C ATOM 196 CE1 TYR A 10 5.531 0.553 3.883 1.00 0.00 C ATOM 197 CE2 TYR A 10 6.310 2.093 5.539 1.00 0.00 C ATOM 198 CZ TYR A 10 6.147 0.798 5.092 1.00 0.00 C ATOM 199 OH TYR A 10 6.603 -0.253 5.854 1.00 0.00 O ATOM 0 H TYR A 10 3.160 2.179 2.348 1.00 0.00 H new ATOM 0 HA TYR A 10 2.907 4.648 3.665 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.070 3.921 1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.192 4.994 3.054 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.598 1.412 2.175 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.979 4.159 5.123 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.405 -0.461 3.534 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.795 2.283 6.485 1.00 0.00 H new ATOM 0 HH TYR A 10 7.013 0.092 6.675 1.00 0.00 H new ATOM 209 N LEU A 11 2.670 4.658 0.389 1.00 0.00 N ATOM 210 CA LEU A 11 2.306 5.427 -0.792 1.00 0.00 C ATOM 211 C LEU A 11 0.915 6.044 -0.668 1.00 0.00 C ATOM 212 O LEU A 11 0.769 7.265 -0.599 1.00 0.00 O ATOM 213 CB LEU A 11 2.332 4.521 -2.026 1.00 0.00 C ATOM 214 CG LEU A 11 3.501 3.531 -2.103 1.00 0.00 C ATOM 215 CD1 LEU A 11 3.546 2.902 -3.480 1.00 0.00 C ATOM 216 CD2 LEU A 11 4.835 4.189 -1.779 1.00 0.00 C ATOM 0 H LEU A 11 2.806 3.663 0.210 1.00 0.00 H new ATOM 0 HA LEU A 11 3.032 6.234 -0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.400 3.957 -2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.355 5.151 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 11 3.334 2.760 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.377 2.199 -3.532 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.612 2.373 -3.669 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.681 3.680 -4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.632 3.448 -1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.026 4.993 -2.489 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.804 4.597 -0.769 1.00 0.00 H new ATOM 228 N ARG A 12 -0.106 5.190 -0.680 1.00 0.00 N ATOM 229 CA ARG A 12 -1.490 5.646 -0.609 1.00 0.00 C ATOM 230 C ARG A 12 -2.003 5.725 0.828 1.00 0.00 C ATOM 231 O ARG A 12 -2.483 6.772 1.264 1.00 0.00 O ATOM 232 CB ARG A 12 -2.382 4.712 -1.429 1.00 0.00 C ATOM 233 CG ARG A 12 -3.809 5.210 -1.609 1.00 0.00 C ATOM 234 CD ARG A 12 -3.876 6.416 -2.536 1.00 0.00 C ATOM 235 NE ARG A 12 -3.254 7.602 -1.952 1.00 0.00 N ATOM 236 CZ ARG A 12 -3.149 8.767 -2.585 1.00 0.00 C ATOM 237 NH1 ARG A 12 -3.613 8.900 -3.821 1.00 0.00 N ATOM 238 NH2 ARG A 12 -2.579 9.802 -1.983 1.00 0.00 N ATOM 0 H ARG A 12 0.001 4.177 -0.738 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.525 6.655 -1.021 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.933 4.569 -2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.408 3.736 -0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.426 4.407 -2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.226 5.475 -0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.381 6.176 -3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.918 6.633 -2.770 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.879 7.533 -1.006 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.052 8.107 -4.289 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.531 9.795 -4.303 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.220 9.705 -1.033 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.499 10.695 -2.470 1.00 0.00 H new ATOM 252 N ARG A 13 -1.916 4.615 1.556 1.00 0.00 N ATOM 253 CA ARG A 13 -2.392 4.571 2.938 1.00 0.00 C ATOM 254 C ARG A 13 -1.491 5.383 3.866 1.00 0.00 C ATOM 255 O ARG A 13 -1.539 5.142 5.090 1.00 0.00 O ATOM 256 CB ARG A 13 -2.479 3.123 3.424 1.00 0.00 C ATOM 257 CG ARG A 13 -3.420 2.261 2.596 1.00 0.00 C ATOM 258 CD ARG A 13 -4.838 2.811 2.606 1.00 0.00 C ATOM 259 NE ARG A 13 -5.733 2.028 1.759 1.00 0.00 N ATOM 260 CZ ARG A 13 -7.019 2.313 1.579 1.00 0.00 C ATOM 261 NH1 ARG A 13 -7.565 3.351 2.198 1.00 0.00 N ATOM 262 NH2 ARG A 13 -7.760 1.558 0.780 1.00 0.00 N ATOM 0 H ARG A 13 -1.523 3.738 1.216 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.386 5.017 2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.483 2.681 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.811 3.116 4.462 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.057 2.208 1.570 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.421 1.244 2.987 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.218 2.816 3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.828 3.846 2.264 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.349 1.215 1.277 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.998 3.933 2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.552 3.567 2.058 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.343 0.758 0.303 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.747 1.777 0.642 1.00 0.00 H new HETATM 276 N NH2 A 14 -0.757 6.369 3.364 1.00 0.00 N TER 279 NH2 A 14