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= -1.9! C(o=-1.9!,f=-5!) USER MOD Single : A 21 GLN : amide:sc= 0.797 K(o=0.8,f=-7.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 68:sc= 0.77 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ASP A 9 16.641 2.664 3.345 1.00 0.00 N ATOM 88 CA ASP A 9 16.711 3.799 4.239 1.00 0.00 C ATOM 89 C ASP A 9 16.771 5.117 3.464 1.00 0.00 C ATOM 90 O ASP A 9 15.909 5.980 3.627 1.00 0.00 O ATOM 91 CB ASP A 9 17.947 3.629 5.111 1.00 0.00 C ATOM 92 CG ASP A 9 17.619 3.121 6.497 1.00 0.00 C ATOM 93 OD1 ASP A 9 17.312 3.950 7.375 1.00 0.00 O ATOM 94 OD2 ASP A 9 17.668 1.888 6.698 1.00 0.00 O ATOM 0 HA ASP A 9 15.813 3.838 4.856 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.635 2.935 4.628 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.464 4.585 5.192 1.00 0.00 H new ATOM 99 N VAL A 10 17.790 5.261 2.613 1.00 0.00 N ATOM 100 CA VAL A 10 17.954 6.469 1.804 1.00 0.00 C ATOM 101 C VAL A 10 16.648 6.821 1.080 1.00 0.00 C ATOM 102 O VAL A 10 16.152 7.946 1.194 1.00 0.00 O ATOM 103 CB VAL A 10 19.100 6.318 0.776 1.00 0.00 C ATOM 104 CG1 VAL A 10 19.151 7.516 -0.159 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.435 6.143 1.485 1.00 0.00 C ATOM 0 H VAL A 10 18.513 4.556 2.467 1.00 0.00 H new ATOM 0 HA VAL A 10 18.214 7.279 2.485 1.00 0.00 H new ATOM 0 HB VAL A 10 18.903 5.427 0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 10 19.965 7.386 -0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.207 7.598 -0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.318 8.423 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.229 6.038 0.745 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.633 7.015 2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.401 5.250 2.110 1.00 0.00 H new ATOM 115 N PRO A 11 16.054 5.858 0.338 1.00 0.00 N ATOM 116 CA PRO A 11 14.797 6.078 -0.375 1.00 0.00 C ATOM 117 C PRO A 11 13.580 5.967 0.530 1.00 0.00 C ATOM 118 O PRO A 11 12.595 5.301 0.197 1.00 0.00 O ATOM 119 CB PRO A 11 14.801 4.975 -1.425 1.00 0.00 C ATOM 120 CG PRO A 11 15.559 3.855 -0.798 1.00 0.00 C ATOM 121 CD PRO A 11 16.549 4.478 0.151 1.00 0.00 C ATOM 0 HA PRO A 11 14.731 7.083 -0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.787 4.671 -1.683 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.278 5.308 -2.347 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.886 3.182 -0.267 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.071 3.262 -1.556 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.588 3.938 1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.557 4.469 -0.263 1.00 0.00 H new ATOM 129 N ILE A 12 13.641 6.650 1.665 1.00 0.00 N ATOM 130 CA ILE A 12 12.540 6.648 2.604 1.00 0.00 C ATOM 131 C ILE A 12 11.314 7.323 1.989 1.00 0.00 C ATOM 132 O ILE A 12 10.178 7.022 2.351 1.00 0.00 O ATOM 133 CB ILE A 12 12.943 7.319 3.944 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.270 6.239 4.984 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.858 8.265 4.452 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.363 6.238 6.198 1.00 0.00 C ATOM 0 H ILE A 12 14.443 7.211 1.953 1.00 0.00 H new ATOM 0 HA ILE A 12 12.281 5.613 2.826 1.00 0.00 H new ATOM 0 HB ILE A 12 13.832 7.925 3.771 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.214 5.262 4.504 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.300 6.373 5.316 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.178 8.715 5.392 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.685 9.049 3.715 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.935 7.708 4.612 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.667 5.443 6.879 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.435 7.199 6.707 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.333 6.071 5.883 1.00 0.00 H new ATOM 148 N GLY A 13 11.549 8.209 1.020 1.00 0.00 N ATOM 149 CA GLY A 13 10.449 8.871 0.346 1.00 0.00 C ATOM 150 C GLY A 13 9.643 7.892 -0.479 1.00 0.00 C ATOM 151 O GLY A 13 8.418 7.994 -0.557 1.00 0.00 O ATOM 0 H GLY A 13 12.478 8.477 0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.803 9.348 1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.836 9.661 -0.298 1.00 0.00 H new ATOM 155 N LEU A 14 10.338 6.920 -1.072 1.00 0.00 N ATOM 156 CA LEU A 14 9.687 5.890 -1.879 1.00 0.00 C ATOM 157 C LEU A 14 8.679 5.119 -1.038 1.00 0.00 C ATOM 158 O LEU A 14 7.600 4.764 -1.510 1.00 0.00 O ATOM 159 CB LEU A 14 10.722 4.923 -2.473 1.00 0.00 C ATOM 160 CG LEU A 14 11.975 5.572 -3.072 1.00 0.00 C ATOM 161 CD1 LEU A 14 12.739 4.565 -3.914 1.00 0.00 C ATOM 162 CD2 LEU A 14 11.611 6.789 -3.907 1.00 0.00 C ATOM 0 H LEU A 14 11.352 6.826 -1.008 1.00 0.00 H new ATOM 0 HA LEU A 14 9.165 6.383 -2.699 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.033 4.229 -1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.236 4.332 -3.249 1.00 0.00 H new ATOM 0 HG LEU A 14 12.612 5.901 -2.251 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.626 5.040 -4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.038 3.722 -3.291 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.101 4.209 -4.723 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.518 7.231 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.951 6.488 -4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.104 7.522 -3.280 1.00 0.00 H new ATOM 174 N LEU A 15 9.032 4.886 0.222 1.00 0.00 N ATOM 175 CA LEU A 15 8.146 4.176 1.142 1.00 0.00 C ATOM 176 C LEU A 15 7.185 5.145 1.832 1.00 0.00 C ATOM 177 O LEU A 15 6.080 4.758 2.219 1.00 0.00 O ATOM 178 CB LEU A 15 8.940 3.363 2.176 1.00 0.00 C ATOM 179 CG LEU A 15 9.957 4.151 3.000 1.00 0.00 C ATOM 180 CD1 LEU A 15 9.307 4.731 4.246 1.00 0.00 C ATOM 181 CD2 LEU A 15 11.134 3.267 3.378 1.00 0.00 C ATOM 0 H LEU A 15 9.921 5.176 0.629 1.00 0.00 H new ATOM 0 HA LEU A 15 7.557 3.473 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.234 2.891 2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.464 2.562 1.656 1.00 0.00 H new ATOM 0 HG LEU A 15 10.324 4.976 2.390 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.049 5.288 4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.496 5.399 3.956 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.909 3.922 4.859 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.849 3.844 3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.779 2.422 3.968 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.619 2.900 2.473 1.00 0.00 H new ATOM 193 N GLN A 16 7.589 6.413 1.944 1.00 0.00 N ATOM 194 CA GLN A 16 6.746 7.430 2.542 1.00 0.00 C ATOM 195 C GLN A 16 5.538 7.652 1.648 1.00 0.00 C ATOM 196 O GLN A 16 4.410 7.762 2.121 1.00 0.00 O ATOM 197 CB GLN A 16 7.520 8.739 2.730 1.00 0.00 C ATOM 198 CG GLN A 16 8.460 8.724 3.927 1.00 0.00 C ATOM 199 CD GLN A 16 7.775 9.079 5.233 1.00 0.00 C ATOM 200 OE1 GLN A 16 6.567 8.912 5.386 1.00 0.00 O ATOM 201 NE2 GLN A 16 8.549 9.570 6.190 1.00 0.00 N ATOM 0 H GLN A 16 8.497 6.752 1.626 1.00 0.00 H new ATOM 0 HA GLN A 16 6.419 7.095 3.526 1.00 0.00 H new ATOM 0 HB2 GLN A 16 8.097 8.943 1.828 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.810 9.558 2.846 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.907 7.734 4.017 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.274 9.426 3.749 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.548 9.694 6.025 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.146 9.824 7.092 1.00 0.00 H new ATOM 210 N ILE A 17 5.781 7.677 0.339 1.00 0.00 N ATOM 211 CA ILE A 17 4.699 7.850 -0.625 1.00 0.00 C ATOM 212 C ILE A 17 3.727 6.682 -0.545 1.00 0.00 C ATOM 213 O ILE A 17 2.506 6.878 -0.550 1.00 0.00 O ATOM 214 CB ILE A 17 5.231 7.984 -2.068 1.00 0.00 C ATOM 215 CG1 ILE A 17 6.073 9.255 -2.199 1.00 0.00 C ATOM 216 CG2 ILE A 17 4.080 7.991 -3.067 1.00 0.00 C ATOM 217 CD1 ILE A 17 6.163 9.784 -3.613 1.00 0.00 C ATOM 0 H ILE A 17 6.708 7.581 -0.074 1.00 0.00 H new ATOM 0 HA ILE A 17 4.182 8.775 -0.369 1.00 0.00 H new ATOM 0 HB ILE A 17 5.863 7.124 -2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.649 10.028 -1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.079 9.053 -1.832 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.476 8.086 -4.078 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.520 7.060 -2.983 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.420 8.832 -2.855 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.776 10.686 -3.626 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.615 9.029 -4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.163 10.019 -3.978 1.00 0.00 H new ATOM 229 N LEU A 18 4.272 5.472 -0.435 1.00 0.00 N ATOM 230 CA LEU A 18 3.451 4.271 -0.320 1.00 0.00 C ATOM 231 C LEU A 18 2.596 4.298 0.953 1.00 0.00 C ATOM 232 O LEU A 18 1.702 3.469 1.120 1.00 0.00 O ATOM 233 CB LEU A 18 4.331 3.015 -0.337 1.00 0.00 C ATOM 234 CG LEU A 18 5.087 2.765 -1.644 1.00 0.00 C ATOM 235 CD1 LEU A 18 6.295 1.876 -1.399 1.00 0.00 C ATOM 236 CD2 LEU A 18 4.167 2.136 -2.677 1.00 0.00 C ATOM 0 H LEU A 18 5.277 5.299 -0.423 1.00 0.00 H new ATOM 0 HA LEU A 18 2.780 4.246 -1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.055 3.088 0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.704 2.149 -0.128 1.00 0.00 H new ATOM 0 HG LEU A 18 5.436 3.723 -2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.820 1.709 -2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.966 2.361 -0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.966 0.920 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.720 1.965 -3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.790 1.186 -2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.330 2.806 -2.874 1.00 0.00 H new ATOM 248 N LEU A 19 2.858 5.262 1.838 1.00 0.00 N ATOM 249 CA LEU A 19 2.087 5.397 3.072 1.00 0.00 C ATOM 250 C LEU A 19 1.506 6.809 3.208 1.00 0.00 C ATOM 251 O LEU A 19 0.862 7.125 4.212 1.00 0.00 O ATOM 252 CB LEU A 19 2.942 5.041 4.294 1.00 0.00 C ATOM 253 CG LEU A 19 4.213 5.871 4.471 1.00 0.00 C ATOM 254 CD1 LEU A 19 3.921 7.153 5.234 1.00 0.00 C ATOM 255 CD2 LEU A 19 5.282 5.062 5.188 1.00 0.00 C ATOM 0 H LEU A 19 3.595 5.957 1.723 1.00 0.00 H new ATOM 0 HA LEU A 19 1.255 4.694 3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.329 5.151 5.189 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.222 3.990 4.226 1.00 0.00 H new ATOM 0 HG LEU A 19 4.583 6.139 3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.841 7.727 5.347 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.190 7.745 4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.523 6.908 6.219 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.180 5.669 5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.915 4.763 6.170 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.519 4.173 4.603 1.00 0.00 H new ATOM 267 N GLU A 20 1.733 7.654 2.198 1.00 0.00 N ATOM 268 CA GLU A 20 1.234 9.018 2.204 1.00 0.00 C ATOM 269 C GLU A 20 0.081 9.186 1.229 1.00 0.00 C ATOM 270 O GLU A 20 -1.006 9.624 1.610 1.00 0.00 O ATOM 271 CB GLU A 20 2.360 9.984 1.844 1.00 0.00 C ATOM 272 CG GLU A 20 3.229 10.369 3.026 1.00 0.00 C ATOM 273 CD GLU A 20 3.298 11.867 3.245 1.00 0.00 C ATOM 274 OE1 GLU A 20 4.180 12.513 2.643 1.00 0.00 O ATOM 275 OE2 GLU A 20 2.471 12.390 4.019 1.00 0.00 O ATOM 0 H GLU A 20 2.264 7.408 1.363 1.00 0.00 H new ATOM 0 HA GLU A 20 0.868 9.241 3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.986 9.530 1.076 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.929 10.887 1.411 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.840 9.893 3.926 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.236 9.983 2.871 1.00 0.00 H new ATOM 282 N GLN A 21 0.313 8.820 -0.028 1.00 0.00 N ATOM 283 CA GLN A 21 -0.727 8.926 -1.041 1.00 0.00 C ATOM 284 C GLN A 21 -1.391 7.580 -1.283 1.00 0.00 C ATOM 285 O GLN A 21 -2.331 7.472 -2.067 1.00 0.00 O ATOM 286 CB GLN A 21 -0.157 9.508 -2.336 1.00 0.00 C ATOM 287 CG GLN A 21 0.580 8.496 -3.197 1.00 0.00 C ATOM 288 CD GLN A 21 0.266 8.650 -4.674 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.899 8.611 -5.081 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.301 8.836 -5.482 1.00 0.00 N ATOM 0 H GLN A 21 1.202 8.452 -0.365 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.495 9.608 -0.675 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.972 9.940 -2.918 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.524 10.322 -2.088 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.653 8.607 -3.044 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.315 7.489 -2.876 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.247 8.861 -5.101 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.151 8.954 -6.484 1.00 0.00 H new ATOM 299 N ALA A 22 -0.927 6.562 -0.569 1.00 0.00 N ATOM 300 CA ALA A 22 -1.511 5.236 -0.675 1.00 0.00 C ATOM 301 C ALA A 22 -2.671 5.100 0.312 1.00 0.00 C ATOM 302 O ALA A 22 -3.491 4.195 0.188 1.00 0.00 O ATOM 303 CB ALA A 22 -0.462 4.164 -0.433 1.00 0.00 C ATOM 0 H ALA A 22 -0.150 6.631 0.088 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.895 5.100 -1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.922 3.179 -0.517 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.332 4.258 -1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.043 4.284 0.566 1.00 0.00 H new ATOM 309 N ARG A 23 -2.749 6.024 1.277 1.00 0.00 N ATOM 310 CA ARG A 23 -3.824 6.011 2.267 1.00 0.00 C ATOM 311 C ARG A 23 -5.187 5.993 1.572 1.00 0.00 C ATOM 312 O ARG A 23 -5.936 5.023 1.680 1.00 0.00 O ATOM 313 CB ARG A 23 -3.716 7.234 3.188 1.00 0.00 C ATOM 314 CG ARG A 23 -2.379 7.353 3.910 1.00 0.00 C ATOM 315 CD ARG A 23 -2.227 6.314 5.012 1.00 0.00 C ATOM 316 NE ARG A 23 -0.914 6.413 5.661 1.00 0.00 N ATOM 317 CZ ARG A 23 -0.649 6.046 6.910 1.00 0.00 C ATOM 318 NH1 ARG A 23 -1.590 5.526 7.677 1.00 0.00 N ATOM 319 NH2 ARG A 23 0.569 6.198 7.389 1.00 0.00 N ATOM 0 H ARG A 23 -2.081 6.787 1.390 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.728 5.109 2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.879 8.136 2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.514 7.189 3.929 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.568 7.239 3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.287 8.351 4.338 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.013 6.451 5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.354 5.316 4.593 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.145 6.793 5.110 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.534 5.402 7.312 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.372 5.249 8.634 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.302 6.596 6.802 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.779 5.918 8.347 1.00 0.00 H new ATOM 333 N ALA A 24 -5.492 7.067 0.841 1.00 0.00 N ATOM 334 CA ALA A 24 -6.761 7.171 0.112 1.00 0.00 C ATOM 335 C ALA A 24 -6.804 6.268 -1.121 1.00 0.00 C ATOM 336 O ALA A 24 -7.852 6.139 -1.765 1.00 0.00 O ATOM 337 CB ALA A 24 -7.045 8.621 -0.258 1.00 0.00 C ATOM 0 H ALA A 24 -4.880 7.876 0.737 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.547 6.820 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.990 8.680 -0.798 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.107 9.222 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.241 8.999 -0.890 1.00 0.00 H new ATOM 343 N ARG A 25 -5.681 5.634 -1.441 1.00 0.00 N ATOM 344 CA ARG A 25 -5.607 4.737 -2.574 1.00 0.00 C ATOM 345 C ARG A 25 -5.853 3.300 -2.128 1.00 0.00 C ATOM 346 O ARG A 25 -6.626 2.572 -2.744 1.00 0.00 O ATOM 347 CB ARG A 25 -4.244 4.888 -3.232 1.00 0.00 C ATOM 348 CG ARG A 25 -4.308 5.512 -4.612 1.00 0.00 C ATOM 349 CD ARG A 25 -3.763 6.931 -4.600 1.00 0.00 C ATOM 350 NE ARG A 25 -4.479 7.810 -3.658 1.00 0.00 N ATOM 351 CZ ARG A 25 -4.163 9.087 -3.460 1.00 0.00 C ATOM 352 NH1 ARG A 25 -3.096 9.613 -4.038 1.00 0.00 N ATOM 353 NH2 ARG A 25 -4.895 9.826 -2.654 1.00 0.00 N ATOM 0 H ARG A 25 -4.807 5.730 -0.924 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.379 4.989 -3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.606 5.500 -2.594 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.774 3.907 -3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.736 4.906 -5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.340 5.519 -4.963 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.706 6.907 -4.335 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.831 7.350 -5.604 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.259 7.418 -3.130 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.508 9.039 -4.641 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.862 10.593 -3.880 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.703 9.419 -2.182 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.654 10.805 -2.501 1.00 0.00 H new ATOM 367 N ALA A 26 -5.213 2.917 -1.034 1.00 0.00 N ATOM 368 CA ALA A 26 -5.376 1.586 -0.467 1.00 0.00 C ATOM 369 C ALA A 26 -6.663 1.500 0.350 1.00 0.00 C ATOM 370 O ALA A 26 -7.182 0.409 0.572 1.00 0.00 O ATOM 371 CB ALA A 26 -4.169 1.227 0.391 1.00 0.00 C ATOM 0 H ALA A 26 -4.569 3.516 -0.516 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.447 0.868 -1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.304 0.229 0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.268 1.245 -0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.071 1.950 1.201 1.00 0.00 H new ATOM 377 N ALA A 27 -7.195 2.650 0.784 1.00 0.00 N ATOM 378 CA ALA A 27 -8.429 2.658 1.555 1.00 0.00 C ATOM 379 C ALA A 27 -9.570 2.067 0.744 1.00 0.00 C ATOM 380 O ALA A 27 -10.430 1.368 1.284 1.00 0.00 O ATOM 381 CB ALA A 27 -8.766 4.066 2.028 1.00 0.00 C ATOM 0 H ALA A 27 -6.791 3.571 0.614 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.283 2.036 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.692 4.045 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.958 4.442 2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.889 4.720 1.165 1.00 0.00 H new ATOM 387 N ARG A 28 -9.555 2.314 -0.565 1.00 0.00 N ATOM 388 CA ARG A 28 -10.581 1.761 -1.441 1.00 0.00 C ATOM 389 C ARG A 28 -10.317 0.285 -1.703 1.00 0.00 C ATOM 390 O ARG A 28 -11.218 -0.465 -2.073 1.00 0.00 O ATOM 391 CB ARG A 28 -10.622 2.512 -2.769 1.00 0.00 C ATOM 392 CG ARG A 28 -9.437 2.201 -3.666 1.00 0.00 C ATOM 393 CD ARG A 28 -9.163 3.333 -4.631 1.00 0.00 C ATOM 394 NE ARG A 28 -9.035 4.602 -3.919 1.00 0.00 N ATOM 395 CZ ARG A 28 -9.563 5.749 -4.320 1.00 0.00 C ATOM 396 NH1 ARG A 28 -10.248 5.828 -5.445 1.00 0.00 N ATOM 397 NH2 ARG A 28 -9.399 6.823 -3.581 1.00 0.00 N ATOM 0 H ARG A 28 -8.853 2.886 -1.035 1.00 0.00 H new ATOM 0 HA ARG A 28 -11.543 1.872 -0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.543 2.260 -3.294 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -10.650 3.584 -2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.553 2.021 -3.054 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.631 1.285 -4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.248 3.129 -5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.971 3.399 -5.360 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.500 4.605 -3.050 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.378 4.997 -6.022 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.647 6.720 -5.737 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.870 6.767 -2.710 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.800 7.713 -3.878 1.00 0.00 H new ATOM 411 N GLU A 29 -9.072 -0.120 -1.498 1.00 0.00 N ATOM 412 CA GLU A 29 -8.668 -1.499 -1.705 1.00 0.00 C ATOM 413 C GLU A 29 -8.861 -2.302 -0.430 1.00 0.00 C ATOM 414 O GLU A 29 -9.381 -3.419 -0.461 1.00 0.00 O ATOM 415 CB GLU A 29 -7.214 -1.540 -2.180 1.00 0.00 C ATOM 416 CG GLU A 29 -7.087 -1.629 -3.695 1.00 0.00 C ATOM 417 CD GLU A 29 -6.158 -2.735 -4.151 1.00 0.00 C ATOM 418 OE1 GLU A 29 -6.622 -3.889 -4.263 1.00 0.00 O ATOM 419 OE2 GLU A 29 -4.968 -2.446 -4.403 1.00 0.00 O ATOM 0 H GLU A 29 -8.320 0.494 -1.186 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.293 -1.951 -2.475 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.697 -0.647 -1.829 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.713 -2.396 -1.728 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.074 -1.791 -4.127 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.723 -0.676 -4.079 1.00 0.00 H new ATOM 426 N GLN A 30 -8.476 -1.709 0.694 1.00 0.00 N ATOM 427 CA GLN A 30 -8.634 -2.343 1.991 1.00 0.00 C ATOM 428 C GLN A 30 -10.098 -2.693 2.234 1.00 0.00 C ATOM 429 O GLN A 30 -10.410 -3.722 2.833 1.00 0.00 O ATOM 430 CB GLN A 30 -8.123 -1.415 3.090 1.00 0.00 C ATOM 431 CG GLN A 30 -6.693 -1.710 3.512 1.00 0.00 C ATOM 432 CD GLN A 30 -6.504 -1.641 5.012 1.00 0.00 C ATOM 433 OE1 GLN A 30 -6.010 -2.577 5.632 1.00 0.00 O ATOM 434 NE2 GLN A 30 -6.893 -0.524 5.606 1.00 0.00 N ATOM 0 H GLN A 30 -8.049 -0.783 0.729 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.050 -3.264 2.007 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.186 -0.384 2.743 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.775 -1.499 3.959 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.411 -2.702 3.159 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.022 -0.998 3.032 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.299 0.232 5.055 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.786 -0.419 6.615 1.00 0.00 H new ATOM 443 N ALA A 31 -10.989 -1.836 1.736 1.00 0.00 N ATOM 444 CA ALA A 31 -12.427 -2.050 1.871 1.00 0.00 C ATOM 445 C ALA A 31 -12.918 -3.052 0.835 1.00 0.00 C ATOM 446 O ALA A 31 -13.734 -3.928 1.131 1.00 0.00 O ATOM 447 CB ALA A 31 -13.173 -0.727 1.745 1.00 0.00 C ATOM 0 H ALA A 31 -10.738 -0.984 1.234 1.00 0.00 H new ATOM 0 HA ALA A 31 -12.627 -2.462 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.244 -0.902 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -12.840 -0.046 2.528 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.969 -0.286 0.769 1.00 0.00 H new ATOM 453 N THR A 32 -12.387 -2.929 -0.373 1.00 0.00 N ATOM 454 CA THR A 32 -12.736 -3.829 -1.469 1.00 0.00 C ATOM 455 C THR A 32 -12.245 -5.234 -1.154 1.00 0.00 C ATOM 456 O THR A 32 -12.995 -6.204 -1.271 1.00 0.00 O ATOM 457 CB THR A 32 -12.132 -3.336 -2.791 1.00 0.00 C ATOM 458 OG1 THR A 32 -12.619 -2.047 -3.114 1.00 0.00 O ATOM 459 CG2 THR A 32 -12.433 -4.237 -3.967 1.00 0.00 C ATOM 0 H THR A 32 -11.708 -2.210 -0.622 1.00 0.00 H new ATOM 0 HA THR A 32 -13.820 -3.845 -1.578 1.00 0.00 H new ATOM 0 HB THR A 32 -11.055 -3.329 -2.625 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.266 -1.394 -2.474 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.975 -3.826 -4.867 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.030 -5.231 -3.776 1.00 0.00 H new ATOM 0 HG23 THR A 32 -13.512 -4.304 -4.107 1.00 0.00 H new ATOM 467 N THR A 33 -10.988 -5.336 -0.728 1.00 0.00 N ATOM 468 CA THR A 33 -10.409 -6.630 -0.372 1.00 0.00 C ATOM 469 C THR A 33 -11.145 -7.237 0.822 1.00 0.00 C ATOM 470 O THR A 33 -11.448 -8.430 0.822 1.00 0.00 O ATOM 471 CB THR A 33 -8.908 -6.506 -0.082 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.269 -7.761 -0.232 1.00 0.00 O ATOM 473 CG2 THR A 33 -8.583 -5.997 1.306 1.00 0.00 C ATOM 0 H THR A 33 -10.354 -4.544 -0.621 1.00 0.00 H new ATOM 0 HA THR A 33 -10.527 -7.298 -1.225 1.00 0.00 H new ATOM 0 HB THR A 33 -8.545 -5.774 -0.804 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.312 -7.665 -0.045 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.501 -5.939 1.428 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.017 -5.006 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.996 -6.679 2.049 1.00 0.00 H new ATOM 481 N ASN A 34 -11.459 -6.410 1.827 1.00 0.00 N ATOM 482 CA ASN A 34 -12.182 -6.874 3.003 1.00 0.00 C ATOM 483 C ASN A 34 -13.484 -7.545 2.576 1.00 0.00 C ATOM 484 O ASN A 34 -13.754 -8.691 2.942 1.00 0.00 O ATOM 485 CB ASN A 34 -12.463 -5.696 3.935 1.00 0.00 C ATOM 486 CG ASN A 34 -11.959 -5.934 5.343 1.00 0.00 C ATOM 487 OD1 ASN A 34 -12.670 -6.467 6.190 1.00 0.00 O ATOM 488 ND2 ASN A 34 -10.721 -5.537 5.600 1.00 0.00 N ATOM 0 H ASN A 34 -11.221 -5.418 1.843 1.00 0.00 H new ATOM 0 HA ASN A 34 -11.575 -7.603 3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.994 -4.799 3.532 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -13.536 -5.509 3.964 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.325 -5.670 6.531 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.164 -5.098 4.867 1.00 0.00 H new ATOM 495 N ALA A 35 -14.273 -6.833 1.768 1.00 0.00 N ATOM 496 CA ALA A 35 -15.526 -7.371 1.261 1.00 0.00 C ATOM 497 C ALA A 35 -15.260 -8.589 0.387 1.00 0.00 C ATOM 498 O ALA A 35 -15.960 -9.589 0.479 1.00 0.00 O ATOM 499 CB ALA A 35 -16.297 -6.306 0.493 1.00 0.00 C ATOM 0 H ALA A 35 -14.062 -5.885 1.455 1.00 0.00 H new ATOM 0 HA ALA A 35 -16.139 -7.683 2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.231 -6.729 0.122 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -16.516 -5.467 1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -15.697 -5.958 -0.348 1.00 0.00 H new ATOM 505 N ARG A 36 -14.228 -8.507 -0.441 1.00 0.00 N ATOM 506 CA ARG A 36 -13.852 -9.609 -1.308 1.00 0.00 C ATOM 507 C ARG A 36 -13.465 -10.841 -0.491 1.00 0.00 C ATOM 508 O ARG A 36 -13.708 -11.972 -0.898 1.00 0.00 O ATOM 509 CB ARG A 36 -12.698 -9.172 -2.190 1.00 0.00 C ATOM 510 CG ARG A 36 -13.158 -8.486 -3.461 1.00 0.00 C ATOM 511 CD ARG A 36 -13.566 -9.488 -4.524 1.00 0.00 C ATOM 512 NE ARG A 36 -12.791 -9.294 -5.740 1.00 0.00 N ATOM 513 CZ ARG A 36 -13.133 -9.748 -6.939 1.00 0.00 C ATOM 514 NH1 ARG A 36 -14.207 -10.500 -7.095 1.00 0.00 N ATOM 515 NH2 ARG A 36 -12.382 -9.461 -7.984 1.00 0.00 N ATOM 0 H ARG A 36 -13.634 -7.682 -0.529 1.00 0.00 H new ATOM 0 HA ARG A 36 -14.705 -9.881 -1.930 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -12.054 -8.494 -1.629 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.095 -10.042 -2.450 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -14.000 -7.831 -3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.356 -7.855 -3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.418 -10.501 -4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.628 -9.381 -4.743 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.919 -8.770 -5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.784 -10.738 -6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.459 -10.843 -8.022 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.543 -8.893 -7.868 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.640 -9.807 -8.908 1.00 0.00 H new ATOM 529 N ILE A 37 -12.871 -10.617 0.670 1.00 0.00 N ATOM 530 CA ILE A 37 -12.478 -11.723 1.539 1.00 0.00 C ATOM 531 C ILE A 37 -13.715 -12.418 2.108 1.00 0.00 C ATOM 532 O ILE A 37 -13.775 -13.646 2.167 1.00 0.00 O ATOM 533 CB ILE A 37 -11.568 -11.245 2.693 1.00 0.00 C ATOM 534 CG1 ILE A 37 -10.233 -10.746 2.135 1.00 0.00 C ATOM 535 CG2 ILE A 37 -11.345 -12.362 3.706 1.00 0.00 C ATOM 536 CD1 ILE A 37 -9.256 -11.852 1.803 1.00 0.00 C ATOM 0 H ILE A 37 -12.650 -9.690 1.033 1.00 0.00 H new ATOM 0 HA ILE A 37 -11.912 -12.431 0.933 1.00 0.00 H new ATOM 0 HB ILE A 37 -12.063 -10.421 3.207 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.423 -10.160 1.236 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.774 -10.075 2.862 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.702 -12.002 4.509 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.304 -12.673 4.121 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.870 -13.210 3.213 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.335 -11.419 1.413 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.035 -12.425 2.704 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.693 -12.510 1.052 1.00 0.00 H new ATOM 548 N LEU A 38 -14.703 -11.621 2.511 1.00 0.00 N ATOM 549 CA LEU A 38 -15.952 -12.153 3.060 1.00 0.00 C ATOM 550 C LEU A 38 -16.992 -12.427 1.959 1.00 0.00 C ATOM 551 O LEU A 38 -18.010 -13.073 2.214 1.00 0.00 O ATOM 552 CB LEU A 38 -16.530 -11.182 4.098 1.00 0.00 C ATOM 553 CG LEU A 38 -16.911 -9.799 3.561 1.00 0.00 C ATOM 554 CD1 LEU A 38 -18.349 -9.790 3.069 1.00 0.00 C ATOM 555 CD2 LEU A 38 -16.710 -8.738 4.631 1.00 0.00 C ATOM 0 H LEU A 38 -14.664 -10.603 2.468 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.720 -13.103 3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -17.415 -11.637 4.543 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.800 -11.055 4.898 1.00 0.00 H new ATOM 0 HG LEU A 38 -16.259 -9.569 2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -18.598 -8.798 2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -18.465 -10.522 2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -19.017 -10.044 3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -16.986 -7.762 4.232 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.336 -8.967 5.493 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -15.664 -8.723 4.936 1.00 0.00 H new ATOM 567 N ALA A 39 -16.738 -11.930 0.741 1.00 0.00 N ATOM 568 CA ALA A 39 -17.649 -12.113 -0.384 1.00 0.00 C ATOM 569 C ALA A 39 -16.940 -11.837 -1.715 1.00 0.00 C ATOM 570 O ALA A 39 -17.309 -10.925 -2.458 1.00 0.00 O ATOM 571 CB ALA A 39 -18.864 -11.211 -0.225 1.00 0.00 C ATOM 0 H ALA A 39 -15.900 -11.394 0.514 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.982 -13.151 -0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.537 -11.355 -1.070 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.384 -11.460 0.700 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.542 -10.170 -0.191 1.00 0.00 H new ATOM 577 N ARG A 40 -15.899 -12.620 -1.988 1.00 0.00 N ATOM 578 CA ARG A 40 -15.092 -12.474 -3.206 1.00 0.00 C ATOM 579 C ARG A 40 -15.949 -12.363 -4.470 1.00 0.00 C ATOM 580 O ARG A 40 -15.605 -11.619 -5.396 1.00 0.00 O ATOM 581 CB ARG A 40 -14.108 -13.645 -3.328 1.00 0.00 C ATOM 582 CG ARG A 40 -12.974 -13.393 -4.312 1.00 0.00 C ATOM 583 CD ARG A 40 -12.578 -14.665 -5.054 1.00 0.00 C ATOM 584 NE ARG A 40 -11.513 -15.401 -4.358 1.00 0.00 N ATOM 585 CZ ARG A 40 -10.667 -16.241 -4.948 1.00 0.00 C ATOM 586 NH1 ARG A 40 -10.749 -16.478 -6.244 1.00 0.00 N ATOM 587 NH2 ARG A 40 -9.739 -16.852 -4.237 1.00 0.00 N ATOM 0 H ARG A 40 -15.588 -13.374 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 40 -14.538 -11.539 -3.117 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -13.685 -13.856 -2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.654 -14.536 -3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -13.278 -12.632 -5.031 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.109 -12.999 -3.778 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.451 -15.308 -5.162 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -12.244 -14.409 -6.059 1.00 0.00 H new ATOM 0 HE ARG A 40 -11.416 -15.258 -3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.466 -16.015 -6.803 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.095 -17.124 -6.687 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.670 -16.681 -3.234 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.091 -17.496 -4.690 1.00 0.00 H new