USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 267 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 Single : A 16 GLN : amide:sc= -1.28 K(o=-1.3,f=-3.9!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 129:sc= 1.03 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.055 X(o=0.055,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ASP A 9 16.471 2.504 3.660 1.00 0.00 N ATOM 88 CA ASP A 9 16.296 3.664 4.529 1.00 0.00 C ATOM 89 C ASP A 9 16.445 4.964 3.739 1.00 0.00 C ATOM 90 O ASP A 9 15.547 5.802 3.746 1.00 0.00 O ATOM 91 CB ASP A 9 17.304 3.621 5.679 1.00 0.00 C ATOM 92 CG ASP A 9 16.646 3.852 7.021 1.00 0.00 C ATOM 93 OD1 ASP A 9 16.289 5.011 7.314 1.00 0.00 O ATOM 94 OD2 ASP A 9 16.485 2.872 7.774 1.00 0.00 O ATOM 0 HA ASP A 9 15.288 3.632 4.943 1.00 0.00 H new ATOM 0 HB2 ASP A 9 17.807 2.654 5.684 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.071 4.378 5.517 1.00 0.00 H new ATOM 99 N VAL A 10 17.577 5.114 3.041 1.00 0.00 N ATOM 100 CA VAL A 10 17.826 6.308 2.227 1.00 0.00 C ATOM 101 C VAL A 10 16.569 6.693 1.436 1.00 0.00 C ATOM 102 O VAL A 10 16.118 7.839 1.496 1.00 0.00 O ATOM 103 CB VAL A 10 19.014 6.103 1.257 1.00 0.00 C ATOM 104 CG1 VAL A 10 19.208 7.324 0.371 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.291 5.803 2.028 1.00 0.00 C ATOM 0 H VAL A 10 18.331 4.427 3.024 1.00 0.00 H new ATOM 0 HA VAL A 10 18.083 7.117 2.910 1.00 0.00 H new ATOM 0 HB VAL A 10 18.784 5.249 0.620 1.00 0.00 H new ATOM 0 HG11 VAL A 10 20.049 7.155 -0.302 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.304 7.497 -0.214 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.410 8.196 0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.114 5.662 1.328 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.519 6.636 2.693 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.156 4.896 2.616 1.00 0.00 H new ATOM 115 N PRO A 11 15.960 5.730 0.704 1.00 0.00 N ATOM 116 CA PRO A 11 14.740 5.977 -0.061 1.00 0.00 C ATOM 117 C PRO A 11 13.488 5.881 0.794 1.00 0.00 C ATOM 118 O PRO A 11 12.505 5.235 0.417 1.00 0.00 O ATOM 119 CB PRO A 11 14.772 4.873 -1.107 1.00 0.00 C ATOM 120 CG PRO A 11 15.457 3.732 -0.438 1.00 0.00 C ATOM 121 CD PRO A 11 16.395 4.324 0.585 1.00 0.00 C ATOM 0 HA PRO A 11 14.707 6.983 -0.480 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.766 4.599 -1.423 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.312 5.190 -1.999 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.732 3.072 0.039 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.006 3.132 -1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.324 3.803 1.540 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.433 4.254 0.261 1.00 0.00 H new ATOM 129 N ILE A 12 13.520 6.546 1.938 1.00 0.00 N ATOM 130 CA ILE A 12 12.389 6.549 2.839 1.00 0.00 C ATOM 131 C ILE A 12 11.183 7.214 2.179 1.00 0.00 C ATOM 132 O ILE A 12 10.041 6.896 2.495 1.00 0.00 O ATOM 133 CB ILE A 12 12.740 7.233 4.185 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.145 6.169 5.214 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.588 8.089 4.704 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.125 5.932 6.308 1.00 0.00 C ATOM 0 H ILE A 12 14.320 7.090 2.261 1.00 0.00 H new ATOM 0 HA ILE A 12 12.130 5.514 3.060 1.00 0.00 H new ATOM 0 HB ILE A 12 13.581 7.906 4.018 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.326 5.229 4.693 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.088 6.466 5.672 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.875 8.551 5.649 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.356 8.866 3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.710 7.462 4.858 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.494 5.165 6.989 1.00 0.00 H new ATOM 0 HD12 ILE A 12 11.960 6.858 6.859 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.186 5.602 5.864 1.00 0.00 H new ATOM 148 N GLY A 13 11.445 8.109 1.228 1.00 0.00 N ATOM 149 CA GLY A 13 10.359 8.761 0.521 1.00 0.00 C ATOM 150 C GLY A 13 9.654 7.802 -0.410 1.00 0.00 C ATOM 151 O GLY A 13 8.431 7.839 -0.543 1.00 0.00 O ATOM 0 H GLY A 13 12.381 8.391 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.645 9.164 1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.748 9.604 -0.049 1.00 0.00 H new ATOM 155 N LEU A 14 10.434 6.918 -1.033 1.00 0.00 N ATOM 156 CA LEU A 14 9.884 5.913 -1.942 1.00 0.00 C ATOM 157 C LEU A 14 8.901 5.013 -1.199 1.00 0.00 C ATOM 158 O LEU A 14 7.863 4.627 -1.737 1.00 0.00 O ATOM 159 CB LEU A 14 11.004 5.066 -2.566 1.00 0.00 C ATOM 160 CG LEU A 14 12.261 5.831 -2.993 1.00 0.00 C ATOM 161 CD1 LEU A 14 13.133 4.962 -3.885 1.00 0.00 C ATOM 162 CD2 LEU A 14 11.897 7.120 -3.710 1.00 0.00 C ATOM 0 H LEU A 14 11.447 6.878 -0.925 1.00 0.00 H new ATOM 0 HA LEU A 14 9.358 6.431 -2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.295 4.298 -1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.601 4.551 -3.438 1.00 0.00 H new ATOM 0 HG LEU A 14 12.822 6.087 -2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 14 14.022 5.520 -4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.431 4.066 -3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.572 4.676 -4.775 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.807 7.643 -4.002 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.310 6.889 -4.599 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.312 7.754 -3.044 1.00 0.00 H new ATOM 174 N LEU A 15 9.233 4.705 0.051 1.00 0.00 N ATOM 175 CA LEU A 15 8.374 3.867 0.886 1.00 0.00 C ATOM 176 C LEU A 15 7.303 4.707 1.584 1.00 0.00 C ATOM 177 O LEU A 15 6.233 4.199 1.918 1.00 0.00 O ATOM 178 CB LEU A 15 9.197 3.075 1.910 1.00 0.00 C ATOM 179 CG LEU A 15 9.979 3.918 2.916 1.00 0.00 C ATOM 180 CD1 LEU A 15 9.128 4.227 4.137 1.00 0.00 C ATOM 181 CD2 LEU A 15 11.259 3.210 3.327 1.00 0.00 C ATOM 0 H LEU A 15 10.088 5.021 0.509 1.00 0.00 H new ATOM 0 HA LEU A 15 7.874 3.152 0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.525 2.416 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.899 2.438 1.372 1.00 0.00 H new ATOM 0 HG LEU A 15 10.244 4.860 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.705 4.828 4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.240 4.779 3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.828 3.295 4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.802 3.826 4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.014 2.252 3.785 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.881 3.043 2.448 1.00 0.00 H new ATOM 193 N GLN A 16 7.582 5.999 1.771 1.00 0.00 N ATOM 194 CA GLN A 16 6.634 6.907 2.391 1.00 0.00 C ATOM 195 C GLN A 16 5.448 7.105 1.457 1.00 0.00 C ATOM 196 O GLN A 16 4.298 7.132 1.889 1.00 0.00 O ATOM 197 CB GLN A 16 7.302 8.250 2.705 1.00 0.00 C ATOM 198 CG GLN A 16 8.188 8.213 3.944 1.00 0.00 C ATOM 199 CD GLN A 16 7.486 8.667 5.208 1.00 0.00 C ATOM 200 OE1 GLN A 16 6.263 8.611 5.314 1.00 0.00 O ATOM 201 NE2 GLN A 16 8.263 9.118 6.182 1.00 0.00 N ATOM 0 H GLN A 16 8.463 6.435 1.498 1.00 0.00 H new ATOM 0 HA GLN A 16 6.285 6.479 3.331 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.902 8.558 1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.530 9.007 2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.555 7.197 4.088 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.060 8.846 3.776 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.275 9.148 6.055 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.850 9.435 7.059 1.00 0.00 H new ATOM 210 N ILE A 17 5.738 7.209 0.162 1.00 0.00 N ATOM 211 CA ILE A 17 4.689 7.374 -0.841 1.00 0.00 C ATOM 212 C ILE A 17 3.738 6.184 -0.827 1.00 0.00 C ATOM 213 O ILE A 17 2.516 6.353 -0.919 1.00 0.00 O ATOM 214 CB ILE A 17 5.283 7.555 -2.256 1.00 0.00 C ATOM 215 CG1 ILE A 17 6.079 8.861 -2.329 1.00 0.00 C ATOM 216 CG2 ILE A 17 4.184 7.534 -3.310 1.00 0.00 C ATOM 217 CD1 ILE A 17 6.235 9.405 -3.732 1.00 0.00 C ATOM 0 H ILE A 17 6.685 7.182 -0.216 1.00 0.00 H new ATOM 0 HA ILE A 17 4.134 8.276 -0.586 1.00 0.00 H new ATOM 0 HB ILE A 17 5.958 6.724 -2.459 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.585 9.611 -1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.068 8.697 -1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.625 7.663 -4.298 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.659 6.580 -3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.480 8.344 -3.118 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.810 10.331 -3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.757 8.674 -4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.251 9.603 -4.157 1.00 0.00 H new ATOM 229 N LEU A 18 4.302 4.986 -0.676 1.00 0.00 N ATOM 230 CA LEU A 18 3.507 3.765 -0.616 1.00 0.00 C ATOM 231 C LEU A 18 2.585 3.759 0.609 1.00 0.00 C ATOM 232 O LEU A 18 1.698 2.914 0.718 1.00 0.00 O ATOM 233 CB LEU A 18 4.419 2.533 -0.597 1.00 0.00 C ATOM 234 CG LEU A 18 5.380 2.413 -1.783 1.00 0.00 C ATOM 235 CD1 LEU A 18 6.602 1.596 -1.400 1.00 0.00 C ATOM 236 CD2 LEU A 18 4.677 1.788 -2.977 1.00 0.00 C ATOM 0 H LEU A 18 5.308 4.837 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 18 2.883 3.731 -1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.003 2.548 0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.795 1.640 -0.564 1.00 0.00 H new ATOM 0 HG LEU A 18 5.709 3.415 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.273 1.522 -2.256 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.120 2.082 -0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.291 0.597 -1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.375 1.710 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.320 0.794 -2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.831 2.411 -3.269 1.00 0.00 H new ATOM 248 N LEU A 19 2.781 4.718 1.520 1.00 0.00 N ATOM 249 CA LEU A 19 1.945 4.827 2.714 1.00 0.00 C ATOM 250 C LEU A 19 1.339 6.230 2.839 1.00 0.00 C ATOM 251 O LEU A 19 0.652 6.531 3.818 1.00 0.00 O ATOM 252 CB LEU A 19 2.743 4.468 3.975 1.00 0.00 C ATOM 253 CG LEU A 19 4.033 5.259 4.179 1.00 0.00 C ATOM 254 CD1 LEU A 19 3.739 6.615 4.801 1.00 0.00 C ATOM 255 CD2 LEU A 19 5.008 4.479 5.045 1.00 0.00 C ATOM 0 H LEU A 19 3.511 5.427 1.451 1.00 0.00 H new ATOM 0 HA LEU A 19 1.126 4.114 2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.103 4.618 4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.989 3.407 3.939 1.00 0.00 H new ATOM 0 HG LEU A 19 4.491 5.420 3.203 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.672 7.162 4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.079 7.181 4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.255 6.475 5.768 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.921 5.060 5.179 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.556 4.285 6.018 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.248 3.532 4.561 1.00 0.00 H new ATOM 267 N GLU A 20 1.590 7.079 1.838 1.00 0.00 N ATOM 268 CA GLU A 20 1.067 8.433 1.819 1.00 0.00 C ATOM 269 C GLU A 20 -0.016 8.561 0.759 1.00 0.00 C ATOM 270 O GLU A 20 -1.149 8.943 1.054 1.00 0.00 O ATOM 271 CB GLU A 20 2.196 9.418 1.541 1.00 0.00 C ATOM 272 CG GLU A 20 2.986 9.791 2.782 1.00 0.00 C ATOM 273 CD GLU A 20 2.976 11.279 3.062 1.00 0.00 C ATOM 274 OE1 GLU A 20 1.967 11.771 3.607 1.00 0.00 O ATOM 275 OE2 GLU A 20 3.975 11.949 2.737 1.00 0.00 O ATOM 0 H GLU A 20 2.159 6.841 1.026 1.00 0.00 H new ATOM 0 HA GLU A 20 0.630 8.660 2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.873 8.986 0.804 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.779 10.323 1.099 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.574 9.262 3.641 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.016 9.455 2.665 1.00 0.00 H new ATOM 282 N GLN A 21 0.330 8.207 -0.479 1.00 0.00 N ATOM 283 CA GLN A 21 -0.632 8.259 -1.574 1.00 0.00 C ATOM 284 C GLN A 21 -1.432 6.966 -1.657 1.00 0.00 C ATOM 285 O GLN A 21 -2.440 6.886 -2.365 1.00 0.00 O ATOM 286 CB GLN A 21 0.066 8.568 -2.903 1.00 0.00 C ATOM 287 CG GLN A 21 0.818 7.385 -3.495 1.00 0.00 C ATOM 288 CD GLN A 21 0.663 7.288 -5.000 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.330 6.763 -5.498 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.643 7.796 -5.733 1.00 0.00 N ATOM 0 H GLN A 21 1.260 7.884 -0.745 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.332 9.070 -1.371 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.679 8.909 -3.622 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.764 9.391 -2.752 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.876 7.471 -3.248 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.458 6.464 -3.036 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.450 8.223 -5.279 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.590 7.760 -6.751 1.00 0.00 H new ATOM 299 N ALA A 22 -1.003 5.974 -0.888 1.00 0.00 N ATOM 300 CA ALA A 22 -1.699 4.701 -0.827 1.00 0.00 C ATOM 301 C ALA A 22 -2.867 4.795 0.155 1.00 0.00 C ATOM 302 O ALA A 22 -3.775 3.970 0.123 1.00 0.00 O ATOM 303 CB ALA A 22 -0.746 3.585 -0.427 1.00 0.00 C ATOM 0 H ALA A 22 -0.173 6.029 -0.297 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.091 4.467 -1.817 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.288 2.640 -0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.057 3.512 -1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.323 3.802 0.554 1.00 0.00 H new ATOM 309 N ARG A 23 -2.848 5.825 1.012 1.00 0.00 N ATOM 310 CA ARG A 23 -3.920 6.035 1.988 1.00 0.00 C ATOM 311 C ARG A 23 -5.283 6.025 1.298 1.00 0.00 C ATOM 312 O ARG A 23 -6.104 5.140 1.534 1.00 0.00 O ATOM 313 CB ARG A 23 -3.718 7.361 2.728 1.00 0.00 C ATOM 314 CG ARG A 23 -2.391 7.459 3.463 1.00 0.00 C ATOM 315 CD ARG A 23 -2.391 6.638 4.739 1.00 0.00 C ATOM 316 NE ARG A 23 -1.115 6.768 5.451 1.00 0.00 N ATOM 317 CZ ARG A 23 -0.985 6.941 6.762 1.00 0.00 C ATOM 318 NH1 ARG A 23 -2.041 6.959 7.554 1.00 0.00 N ATOM 319 NH2 ARG A 23 0.218 7.084 7.281 1.00 0.00 N ATOM 0 H ARG A 23 -2.104 6.522 1.047 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.888 5.220 2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.787 8.180 2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.529 7.494 3.444 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.588 7.116 2.810 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.184 8.502 3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.206 6.964 5.385 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.573 5.590 4.501 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.260 6.722 4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.975 6.839 7.162 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.923 7.093 8.558 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.040 7.061 6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.327 7.217 8.286 1.00 0.00 H new ATOM 333 N ALA A 24 -5.505 7.009 0.427 1.00 0.00 N ATOM 334 CA ALA A 24 -6.761 7.113 -0.316 1.00 0.00 C ATOM 335 C ALA A 24 -6.872 6.036 -1.403 1.00 0.00 C ATOM 336 O ALA A 24 -7.933 5.862 -2.003 1.00 0.00 O ATOM 337 CB ALA A 24 -6.899 8.506 -0.918 1.00 0.00 C ATOM 0 H ALA A 24 -4.831 7.746 0.218 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.579 6.947 0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.837 8.573 -1.469 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.893 9.249 -0.121 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.066 8.694 -1.596 1.00 0.00 H new ATOM 343 N ARG A 25 -5.777 5.313 -1.647 1.00 0.00 N ATOM 344 CA ARG A 25 -5.761 4.255 -2.643 1.00 0.00 C ATOM 345 C ARG A 25 -6.176 2.932 -2.010 1.00 0.00 C ATOM 346 O ARG A 25 -7.016 2.210 -2.542 1.00 0.00 O ATOM 347 CB ARG A 25 -4.361 4.154 -3.250 1.00 0.00 C ATOM 348 CG ARG A 25 -4.308 4.488 -4.733 1.00 0.00 C ATOM 349 CD ARG A 25 -4.104 5.980 -4.954 1.00 0.00 C ATOM 350 NE ARG A 25 -5.225 6.763 -4.417 1.00 0.00 N ATOM 351 CZ ARG A 25 -6.078 7.475 -5.148 1.00 0.00 C ATOM 352 NH1 ARG A 25 -5.924 7.595 -6.454 1.00 0.00 N ATOM 353 NH2 ARG A 25 -7.088 8.084 -4.558 1.00 0.00 N ATOM 0 H ARG A 25 -4.889 5.447 -1.163 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.473 4.487 -3.435 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.693 4.826 -2.712 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.983 3.142 -3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.497 3.934 -5.205 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.233 4.170 -5.214 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.177 6.296 -4.476 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.997 6.180 -6.020 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.359 6.760 -3.406 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.140 7.137 -6.919 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.589 8.145 -6.997 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.210 8.007 -3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.747 8.632 -5.111 1.00 0.00 H new ATOM 367 N ALA A 26 -5.601 2.643 -0.853 1.00 0.00 N ATOM 368 CA ALA A 26 -5.919 1.431 -0.114 1.00 0.00 C ATOM 369 C ALA A 26 -7.237 1.588 0.641 1.00 0.00 C ATOM 370 O ALA A 26 -7.889 0.598 0.965 1.00 0.00 O ATOM 371 CB ALA A 26 -4.788 1.085 0.845 1.00 0.00 C ATOM 0 H ALA A 26 -4.905 3.237 -0.402 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.032 0.613 -0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.040 0.176 1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.869 0.927 0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.645 1.904 1.550 1.00 0.00 H new ATOM 377 N ALA A 27 -7.647 2.835 0.905 1.00 0.00 N ATOM 378 CA ALA A 27 -8.898 3.086 1.603 1.00 0.00 C ATOM 379 C ALA A 27 -10.075 2.525 0.816 1.00 0.00 C ATOM 380 O ALA A 27 -11.039 2.027 1.396 1.00 0.00 O ATOM 381 CB ALA A 27 -9.076 4.576 1.868 1.00 0.00 C ATOM 0 H ALA A 27 -7.130 3.675 0.645 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.864 2.575 2.565 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.018 4.743 2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.251 4.937 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.087 5.115 0.921 1.00 0.00 H new ATOM 387 N ARG A 28 -9.976 2.579 -0.509 1.00 0.00 N ATOM 388 CA ARG A 28 -11.029 2.043 -1.370 1.00 0.00 C ATOM 389 C ARG A 28 -10.879 0.533 -1.552 1.00 0.00 C ATOM 390 O ARG A 28 -11.795 -0.144 -2.029 1.00 0.00 O ATOM 391 CB ARG A 28 -10.998 2.725 -2.734 1.00 0.00 C ATOM 392 CG ARG A 28 -9.671 2.569 -3.461 1.00 0.00 C ATOM 393 CD ARG A 28 -9.792 2.970 -4.916 1.00 0.00 C ATOM 394 NE ARG A 28 -10.461 4.262 -5.054 1.00 0.00 N ATOM 395 CZ ARG A 28 -11.135 4.645 -6.130 1.00 0.00 C ATOM 396 NH1 ARG A 28 -11.197 3.867 -7.195 1.00 0.00 N ATOM 397 NH2 ARG A 28 -11.737 5.816 -6.144 1.00 0.00 N ATOM 0 H ARG A 28 -9.185 2.985 -1.008 1.00 0.00 H new ATOM 0 HA ARG A 28 -11.985 2.242 -0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.794 2.314 -3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.210 3.786 -2.605 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.913 3.182 -2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.336 1.534 -3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.800 3.021 -5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.350 2.208 -5.461 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.406 4.913 -4.270 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.724 2.963 -7.195 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.718 4.170 -8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.684 6.426 -5.328 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.256 6.113 -6.970 1.00 0.00 H new ATOM 411 N GLU A 29 -9.720 0.011 -1.176 1.00 0.00 N ATOM 412 CA GLU A 29 -9.442 -1.411 -1.305 1.00 0.00 C ATOM 413 C GLU A 29 -9.610 -2.128 0.026 1.00 0.00 C ATOM 414 O GLU A 29 -10.120 -3.245 0.079 1.00 0.00 O ATOM 415 CB GLU A 29 -8.033 -1.604 -1.853 1.00 0.00 C ATOM 416 CG GLU A 29 -8.010 -1.834 -3.358 1.00 0.00 C ATOM 417 CD GLU A 29 -7.444 -3.183 -3.744 1.00 0.00 C ATOM 418 OE1 GLU A 29 -8.223 -4.158 -3.798 1.00 0.00 O ATOM 419 OE2 GLU A 29 -6.226 -3.264 -3.999 1.00 0.00 O ATOM 0 H GLU A 29 -8.954 0.555 -0.777 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.159 -1.848 -2.000 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.433 -0.726 -1.615 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.567 -2.453 -1.353 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.024 -1.747 -3.748 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.418 -1.050 -3.830 1.00 0.00 H new ATOM 426 N GLN A 30 -9.196 -1.466 1.098 1.00 0.00 N ATOM 427 CA GLN A 30 -9.310 -2.012 2.446 1.00 0.00 C ATOM 428 C GLN A 30 -10.740 -2.469 2.724 1.00 0.00 C ATOM 429 O GLN A 30 -10.963 -3.503 3.357 1.00 0.00 O ATOM 430 CB GLN A 30 -8.875 -0.961 3.466 1.00 0.00 C ATOM 431 CG GLN A 30 -7.452 -1.157 3.962 1.00 0.00 C ATOM 432 CD GLN A 30 -7.332 -1.010 5.462 1.00 0.00 C ATOM 433 OE1 GLN A 30 -6.897 -1.926 6.153 1.00 0.00 O ATOM 434 NE2 GLN A 30 -7.715 0.147 5.977 1.00 0.00 N ATOM 0 H GLN A 30 -8.773 -0.539 1.060 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.657 -2.880 2.531 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.963 0.029 3.018 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.556 -0.987 4.317 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.102 -2.147 3.669 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.799 -0.432 3.476 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.071 0.883 5.368 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.654 0.302 6.983 1.00 0.00 H new ATOM 443 N ALA A 31 -11.699 -1.704 2.215 1.00 0.00 N ATOM 444 CA ALA A 31 -13.114 -2.031 2.372 1.00 0.00 C ATOM 445 C ALA A 31 -13.547 -3.043 1.316 1.00 0.00 C ATOM 446 O ALA A 31 -14.400 -3.899 1.562 1.00 0.00 O ATOM 447 CB ALA A 31 -13.963 -0.770 2.293 1.00 0.00 C ATOM 0 H ALA A 31 -11.523 -0.849 1.688 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.261 -2.480 3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.015 -1.031 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.668 -0.083 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.815 -0.292 1.325 1.00 0.00 H new ATOM 453 N THR A 32 -12.928 -2.946 0.144 1.00 0.00 N ATOM 454 CA THR A 32 -13.210 -3.848 -0.967 1.00 0.00 C ATOM 455 C THR A 32 -12.659 -5.239 -0.671 1.00 0.00 C ATOM 456 O THR A 32 -13.376 -6.230 -0.773 1.00 0.00 O ATOM 457 CB THR A 32 -12.608 -3.301 -2.267 1.00 0.00 C ATOM 458 OG1 THR A 32 -13.170 -2.039 -2.584 1.00 0.00 O ATOM 459 CG2 THR A 32 -12.828 -4.203 -3.461 1.00 0.00 C ATOM 0 H THR A 32 -12.219 -2.242 -0.062 1.00 0.00 H new ATOM 0 HA THR A 32 -14.291 -3.920 -1.090 1.00 0.00 H new ATOM 0 HB THR A 32 -11.537 -3.229 -2.078 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.452 -1.395 -2.756 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.376 -3.753 -4.345 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.369 -5.174 -3.273 1.00 0.00 H new ATOM 0 HG23 THR A 32 -13.897 -4.333 -3.627 1.00 0.00 H new ATOM 467 N THR A 33 -11.388 -5.304 -0.275 1.00 0.00 N ATOM 468 CA THR A 33 -10.755 -6.580 0.062 1.00 0.00 C ATOM 469 C THR A 33 -11.492 -7.247 1.223 1.00 0.00 C ATOM 470 O THR A 33 -11.726 -8.456 1.207 1.00 0.00 O ATOM 471 CB THR A 33 -9.269 -6.392 0.399 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.590 -7.635 0.361 1.00 0.00 O ATOM 473 CG2 THR A 33 -9.019 -5.776 1.760 1.00 0.00 C ATOM 0 H THR A 33 -10.778 -4.492 -0.180 1.00 0.00 H new ATOM 0 HA THR A 33 -10.817 -7.230 -0.811 1.00 0.00 H new ATOM 0 HB THR A 33 -8.893 -5.704 -0.358 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.644 -7.498 0.577 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.946 -5.676 1.923 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.486 -4.792 1.805 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.445 -6.416 2.533 1.00 0.00 H new ATOM 481 N ASN A 34 -11.889 -6.441 2.215 1.00 0.00 N ATOM 482 CA ASN A 34 -12.630 -6.939 3.359 1.00 0.00 C ATOM 483 C ASN A 34 -13.935 -7.576 2.881 1.00 0.00 C ATOM 484 O ASN A 34 -14.235 -8.727 3.205 1.00 0.00 O ATOM 485 CB ASN A 34 -12.906 -5.782 4.322 1.00 0.00 C ATOM 486 CG ASN A 34 -12.311 -6.003 5.699 1.00 0.00 C ATOM 487 OD1 ASN A 34 -12.727 -6.894 6.434 1.00 0.00 O ATOM 488 ND2 ASN A 34 -11.328 -5.188 6.055 1.00 0.00 N ATOM 0 H ASN A 34 -11.704 -5.438 2.240 1.00 0.00 H new ATOM 0 HA ASN A 34 -12.049 -7.697 3.883 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -12.502 -4.862 3.901 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -13.983 -5.643 4.416 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.888 -5.289 6.970 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.012 -4.460 5.414 1.00 0.00 H new ATOM 495 N ALA A 35 -14.690 -6.826 2.073 1.00 0.00 N ATOM 496 CA ALA A 35 -15.939 -7.319 1.511 1.00 0.00 C ATOM 497 C ALA A 35 -15.679 -8.481 0.560 1.00 0.00 C ATOM 498 O ALA A 35 -16.447 -9.432 0.515 1.00 0.00 O ATOM 499 CB ALA A 35 -16.685 -6.196 0.803 1.00 0.00 C ATOM 0 H ALA A 35 -14.452 -5.873 1.796 1.00 0.00 H new ATOM 0 HA ALA A 35 -16.564 -7.683 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.616 -6.582 0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -16.907 -5.401 1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -16.067 -5.800 -0.002 1.00 0.00 H new ATOM 505 N ARG A 36 -14.577 -8.407 -0.182 1.00 0.00 N ATOM 506 CA ARG A 36 -14.198 -9.457 -1.116 1.00 0.00 C ATOM 507 C ARG A 36 -14.043 -10.789 -0.392 1.00 0.00 C ATOM 508 O ARG A 36 -14.344 -11.852 -0.934 1.00 0.00 O ATOM 509 CB ARG A 36 -12.885 -9.079 -1.801 1.00 0.00 C ATOM 510 CG ARG A 36 -13.068 -8.301 -3.088 1.00 0.00 C ATOM 511 CD ARG A 36 -13.027 -9.212 -4.297 1.00 0.00 C ATOM 512 NE ARG A 36 -13.534 -8.538 -5.489 1.00 0.00 N ATOM 513 CZ ARG A 36 -12.779 -8.086 -6.483 1.00 0.00 C ATOM 514 NH1 ARG A 36 -11.463 -8.181 -6.433 1.00 0.00 N ATOM 515 NH2 ARG A 36 -13.347 -7.514 -7.522 1.00 0.00 N ATOM 0 H ARG A 36 -13.927 -7.622 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 36 -14.983 -9.563 -1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -12.284 -8.486 -1.111 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.322 -9.988 -2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -14.020 -7.771 -3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.286 -7.546 -3.173 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.003 -9.542 -4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.621 -10.105 -4.102 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.543 -8.405 -5.563 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.013 -8.606 -5.623 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.897 -7.829 -7.205 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.362 -7.420 -7.561 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.773 -7.165 -8.289 1.00 0.00 H new ATOM 529 N ILE A 37 -13.575 -10.738 0.842 1.00 0.00 N ATOM 530 CA ILE A 37 -13.400 -11.956 1.615 1.00 0.00 C ATOM 531 C ILE A 37 -14.744 -12.643 1.848 1.00 0.00 C ATOM 532 O ILE A 37 -14.878 -13.845 1.598 1.00 0.00 O ATOM 533 CB ILE A 37 -12.696 -11.688 2.966 1.00 0.00 C ATOM 534 CG1 ILE A 37 -11.247 -11.257 2.728 1.00 0.00 C ATOM 535 CG2 ILE A 37 -12.745 -12.923 3.856 1.00 0.00 C ATOM 536 CD1 ILE A 37 -10.457 -11.041 4.002 1.00 0.00 C ATOM 0 H ILE A 37 -13.312 -9.879 1.326 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.758 -12.617 1.033 1.00 0.00 H new ATOM 0 HB ILE A 37 -13.223 -10.882 3.476 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.747 -12.015 2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.243 -10.334 2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.244 -12.711 4.800 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.784 -13.192 4.049 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.243 -13.751 3.357 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.440 -10.737 3.753 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.933 -10.262 4.597 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.429 -11.968 4.574 1.00 0.00 H new ATOM 548 N LEU A 38 -15.732 -11.875 2.305 1.00 0.00 N ATOM 549 CA LEU A 38 -17.072 -12.408 2.560 1.00 0.00 C ATOM 550 C LEU A 38 -17.983 -12.317 1.321 1.00 0.00 C ATOM 551 O LEU A 38 -19.086 -12.868 1.323 1.00 0.00 O ATOM 552 CB LEU A 38 -17.711 -11.665 3.740 1.00 0.00 C ATOM 553 CG LEU A 38 -18.109 -10.211 3.463 1.00 0.00 C ATOM 554 CD1 LEU A 38 -19.619 -10.051 3.535 1.00 0.00 C ATOM 555 CD2 LEU A 38 -17.430 -9.274 4.447 1.00 0.00 C ATOM 0 H LEU A 38 -15.631 -10.880 2.507 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.964 -13.465 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -18.599 -12.213 4.055 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -17.014 -11.680 4.577 1.00 0.00 H new ATOM 0 HG LEU A 38 -17.780 -9.951 2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -19.885 -9.013 3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -20.089 -10.695 2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -19.967 -10.330 4.529 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -17.725 -8.247 4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.729 -9.534 5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.348 -9.368 4.352 1.00 0.00 H new ATOM 567 N ALA A 39 -17.525 -11.622 0.273 1.00 0.00 N ATOM 568 CA ALA A 39 -18.304 -11.462 -0.950 1.00 0.00 C ATOM 569 C ALA A 39 -17.396 -11.146 -2.143 1.00 0.00 C ATOM 570 O ALA A 39 -17.507 -10.095 -2.778 1.00 0.00 O ATOM 571 CB ALA A 39 -19.361 -10.379 -0.762 1.00 0.00 C ATOM 0 H ALA A 39 -16.615 -11.162 0.253 1.00 0.00 H new ATOM 0 HA ALA A 39 -18.810 -12.404 -1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.936 -10.268 -1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -20.029 -10.660 0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.875 -9.433 -0.523 1.00 0.00 H new ATOM 577 N ARG A 40 -16.478 -12.066 -2.414 1.00 0.00 N ATOM 578 CA ARG A 40 -15.509 -11.930 -3.498 1.00 0.00 C ATOM 579 C ARG A 40 -16.152 -11.916 -4.893 1.00 0.00 C ATOM 580 O ARG A 40 -15.513 -11.498 -5.860 1.00 0.00 O ATOM 581 CB ARG A 40 -14.487 -13.065 -3.410 1.00 0.00 C ATOM 582 CG ARG A 40 -13.040 -12.606 -3.517 1.00 0.00 C ATOM 583 CD ARG A 40 -12.122 -13.451 -2.646 1.00 0.00 C ATOM 584 NE ARG A 40 -12.770 -13.842 -1.386 1.00 0.00 N ATOM 585 CZ ARG A 40 -12.569 -14.998 -0.763 1.00 0.00 C ATOM 586 NH1 ARG A 40 -11.706 -15.875 -1.241 1.00 0.00 N ATOM 587 NH2 ARG A 40 -13.235 -15.277 0.342 1.00 0.00 N ATOM 0 H ARG A 40 -16.383 -12.933 -1.885 1.00 0.00 H new ATOM 0 HA ARG A 40 -15.024 -10.962 -3.371 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -14.622 -13.589 -2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.689 -13.784 -4.204 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.714 -12.665 -4.555 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.966 -11.560 -3.219 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -11.823 -14.345 -3.194 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -11.212 -12.892 -2.428 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.419 -13.180 -0.961 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.188 -15.667 -2.095 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.557 -16.760 -0.757 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -13.904 -14.605 0.718 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.081 -16.165 0.820 1.00 0.00 H new