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= -3.07! C(o=-3.1!,f=-3.9!) USER MOD Single : A 21 GLN : amide:sc= 0.386 K(o=0.39,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 65:sc= 0.86 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 16.558 2.715 3.616 1.00 0.00 N ATOM 88 CA ASP A 9 16.587 3.913 4.454 1.00 0.00 C ATOM 89 C ASP A 9 16.701 5.173 3.594 1.00 0.00 C ATOM 90 O ASP A 9 15.865 6.071 3.685 1.00 0.00 O ATOM 91 CB ASP A 9 17.750 3.839 5.447 1.00 0.00 C ATOM 92 CG ASP A 9 17.331 4.179 6.864 1.00 0.00 C ATOM 93 OD1 ASP A 9 16.589 5.167 7.046 1.00 0.00 O ATOM 94 OD2 ASP A 9 17.746 3.453 7.790 1.00 0.00 O ATOM 0 HA ASP A 9 15.652 3.963 5.013 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.175 2.835 5.429 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.537 4.524 5.131 1.00 0.00 H new ATOM 99 N VAL A 10 17.732 5.225 2.744 1.00 0.00 N ATOM 100 CA VAL A 10 17.936 6.368 1.854 1.00 0.00 C ATOM 101 C VAL A 10 16.637 6.715 1.114 1.00 0.00 C ATOM 102 O VAL A 10 16.175 7.856 1.163 1.00 0.00 O ATOM 103 CB VAL A 10 19.074 6.107 0.837 1.00 0.00 C ATOM 104 CG1 VAL A 10 19.164 7.232 -0.183 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.405 5.939 1.557 1.00 0.00 C ATOM 0 H VAL A 10 18.435 4.491 2.655 1.00 0.00 H new ATOM 0 HA VAL A 10 18.229 7.215 2.475 1.00 0.00 H new ATOM 0 HB VAL A 10 18.844 5.184 0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 10 19.971 7.023 -0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.222 7.307 -0.726 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.364 8.173 0.330 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.193 5.756 0.827 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.633 6.846 2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.343 5.094 2.243 1.00 0.00 H new ATOM 115 N PRO A 11 16.009 5.727 0.433 1.00 0.00 N ATOM 116 CA PRO A 11 14.753 5.942 -0.283 1.00 0.00 C ATOM 117 C PRO A 11 13.535 5.829 0.621 1.00 0.00 C ATOM 118 O PRO A 11 12.551 5.162 0.284 1.00 0.00 O ATOM 119 CB PRO A 11 14.767 4.833 -1.324 1.00 0.00 C ATOM 120 CG PRO A 11 15.509 3.711 -0.679 1.00 0.00 C ATOM 121 CD PRO A 11 16.456 4.326 0.325 1.00 0.00 C ATOM 0 HA PRO A 11 14.682 6.945 -0.705 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.755 4.533 -1.595 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.260 5.157 -2.240 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.819 3.025 -0.188 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.058 3.134 -1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.403 3.816 1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.490 4.263 -0.013 1.00 0.00 H new ATOM 129 N ILE A 12 13.598 6.503 1.758 1.00 0.00 N ATOM 130 CA ILE A 12 12.498 6.496 2.698 1.00 0.00 C ATOM 131 C ILE A 12 11.262 7.151 2.081 1.00 0.00 C ATOM 132 O ILE A 12 10.129 6.826 2.439 1.00 0.00 O ATOM 133 CB ILE A 12 12.894 7.187 4.029 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.270 6.127 5.072 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.785 8.101 4.547 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.318 6.034 6.247 1.00 0.00 C ATOM 0 H ILE A 12 14.401 7.061 2.049 1.00 0.00 H new ATOM 0 HA ILE A 12 12.254 5.459 2.928 1.00 0.00 H new ATOM 0 HB ILE A 12 13.761 7.821 3.840 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.318 5.155 4.582 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.270 6.344 5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.103 8.565 5.481 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.577 8.876 3.809 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.883 7.515 4.722 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.661 5.260 6.933 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.287 6.992 6.767 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.320 5.784 5.888 1.00 0.00 H new ATOM 148 N GLY A 13 11.488 8.047 1.119 1.00 0.00 N ATOM 149 CA GLY A 13 10.382 8.699 0.442 1.00 0.00 C ATOM 150 C GLY A 13 9.625 7.725 -0.432 1.00 0.00 C ATOM 151 O GLY A 13 8.397 7.775 -0.515 1.00 0.00 O ATOM 0 H GLY A 13 12.414 8.330 0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.706 9.132 1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.759 9.521 -0.167 1.00 0.00 H new ATOM 155 N LEU A 14 10.367 6.814 -1.061 1.00 0.00 N ATOM 156 CA LEU A 14 9.769 5.794 -1.920 1.00 0.00 C ATOM 157 C LEU A 14 8.815 4.918 -1.114 1.00 0.00 C ATOM 158 O LEU A 14 7.765 4.507 -1.606 1.00 0.00 O ATOM 159 CB LEU A 14 10.854 4.926 -2.573 1.00 0.00 C ATOM 160 CG LEU A 14 12.084 5.675 -3.098 1.00 0.00 C ATOM 161 CD1 LEU A 14 12.885 4.786 -4.032 1.00 0.00 C ATOM 162 CD2 LEU A 14 11.680 6.956 -3.809 1.00 0.00 C ATOM 0 H LEU A 14 11.383 6.762 -0.991 1.00 0.00 H new ATOM 0 HA LEU A 14 9.209 6.298 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.187 4.186 -1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.405 4.379 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 14 12.707 5.942 -2.244 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.755 5.332 -4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.214 3.896 -3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.262 4.491 -4.876 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.572 7.468 -4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.032 6.716 -4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.146 7.605 -3.114 1.00 0.00 H new ATOM 174 N LEU A 15 9.185 4.656 0.137 1.00 0.00 N ATOM 175 CA LEU A 15 8.358 3.846 1.027 1.00 0.00 C ATOM 176 C LEU A 15 7.300 4.705 1.718 1.00 0.00 C ATOM 177 O LEU A 15 6.208 4.225 2.028 1.00 0.00 O ATOM 178 CB LEU A 15 9.229 3.106 2.053 1.00 0.00 C ATOM 179 CG LEU A 15 9.495 3.858 3.358 1.00 0.00 C ATOM 180 CD1 LEU A 15 8.473 3.473 4.414 1.00 0.00 C ATOM 181 CD2 LEU A 15 10.902 3.576 3.858 1.00 0.00 C ATOM 0 H LEU A 15 10.051 4.993 0.557 1.00 0.00 H new ATOM 0 HA LEU A 15 7.839 3.099 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.750 2.157 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.187 2.871 1.588 1.00 0.00 H new ATOM 0 HG LEU A 15 9.404 4.926 3.162 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.679 4.018 5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.473 3.723 4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.533 2.402 4.605 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.074 4.119 4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.017 2.507 4.036 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.626 3.899 3.110 1.00 0.00 H new ATOM 193 N GLN A 16 7.616 5.985 1.926 1.00 0.00 N ATOM 194 CA GLN A 16 6.682 6.909 2.541 1.00 0.00 C ATOM 195 C GLN A 16 5.495 7.104 1.612 1.00 0.00 C ATOM 196 O GLN A 16 4.348 7.148 2.046 1.00 0.00 O ATOM 197 CB GLN A 16 7.358 8.256 2.828 1.00 0.00 C ATOM 198 CG GLN A 16 8.063 8.324 4.178 1.00 0.00 C ATOM 199 CD GLN A 16 7.213 7.802 5.323 1.00 0.00 C ATOM 200 OE1 GLN A 16 6.194 8.390 5.675 1.00 0.00 O ATOM 201 NE2 GLN A 16 7.631 6.693 5.911 1.00 0.00 N ATOM 0 H GLN A 16 8.514 6.398 1.675 1.00 0.00 H new ATOM 0 HA GLN A 16 6.342 6.496 3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 16 8.083 8.461 2.041 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.607 9.044 2.783 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.987 7.748 4.128 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.343 9.357 4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.483 6.235 5.588 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.101 6.296 6.687 1.00 0.00 H new ATOM 210 N ILE A 17 5.785 7.191 0.315 1.00 0.00 N ATOM 211 CA ILE A 17 4.742 7.357 -0.693 1.00 0.00 C ATOM 212 C ILE A 17 3.768 6.187 -0.675 1.00 0.00 C ATOM 213 O ILE A 17 2.547 6.382 -0.739 1.00 0.00 O ATOM 214 CB ILE A 17 5.350 7.505 -2.102 1.00 0.00 C ATOM 215 CG1 ILE A 17 6.130 8.819 -2.195 1.00 0.00 C ATOM 216 CG2 ILE A 17 4.270 7.430 -3.175 1.00 0.00 C ATOM 217 CD1 ILE A 17 5.390 9.926 -2.915 1.00 0.00 C ATOM 0 H ILE A 17 6.732 7.149 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 17 4.198 8.269 -0.447 1.00 0.00 H new ATOM 0 HB ILE A 17 6.038 6.678 -2.275 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.375 9.156 -1.188 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.074 8.634 -2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.727 7.537 -4.159 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.762 6.467 -3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.548 8.232 -3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.010 10.823 -2.938 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.168 9.612 -3.935 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.459 10.142 -2.391 1.00 0.00 H new ATOM 229 N LEU A 18 4.308 4.977 -0.560 1.00 0.00 N ATOM 230 CA LEU A 18 3.482 3.774 -0.510 1.00 0.00 C ATOM 231 C LEU A 18 2.582 3.762 0.729 1.00 0.00 C ATOM 232 O LEU A 18 1.691 2.920 0.843 1.00 0.00 O ATOM 233 CB LEU A 18 4.362 2.518 -0.533 1.00 0.00 C ATOM 234 CG LEU A 18 5.354 2.431 -1.695 1.00 0.00 C ATOM 235 CD1 LEU A 18 6.557 1.588 -1.305 1.00 0.00 C ATOM 236 CD2 LEU A 18 4.682 1.855 -2.928 1.00 0.00 C ATOM 0 H LEU A 18 5.311 4.803 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 18 2.842 3.777 -1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.919 2.469 0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.714 1.642 -0.565 1.00 0.00 H new ATOM 0 HG LEU A 18 5.698 3.439 -1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.252 1.537 -2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.055 2.040 -0.447 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.227 0.582 -1.045 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.403 1.801 -3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.310 0.855 -2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.850 2.495 -3.221 1.00 0.00 H new ATOM 248 N LEU A 19 2.800 4.707 1.646 1.00 0.00 N ATOM 249 CA LEU A 19 1.983 4.803 2.853 1.00 0.00 C ATOM 250 C LEU A 19 1.410 6.215 3.021 1.00 0.00 C ATOM 251 O LEU A 19 0.707 6.493 3.995 1.00 0.00 O ATOM 252 CB LEU A 19 2.789 4.391 4.092 1.00 0.00 C ATOM 253 CG LEU A 19 4.064 5.195 4.342 1.00 0.00 C ATOM 254 CD1 LEU A 19 3.767 6.445 5.153 1.00 0.00 C ATOM 255 CD2 LEU A 19 5.101 4.338 5.049 1.00 0.00 C ATOM 0 H LEU A 19 3.533 5.413 1.575 1.00 0.00 H new ATOM 0 HA LEU A 19 1.146 4.112 2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.147 4.479 4.968 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.056 3.339 3.997 1.00 0.00 H new ATOM 0 HG LEU A 19 4.466 5.504 3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.691 7.000 5.318 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.059 7.071 4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.338 6.162 6.114 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.003 4.925 5.220 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.702 3.999 6.005 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.342 3.474 4.430 1.00 0.00 H new ATOM 267 N GLU A 20 1.705 7.099 2.064 1.00 0.00 N ATOM 268 CA GLU A 20 1.216 8.467 2.096 1.00 0.00 C ATOM 269 C GLU A 20 0.112 8.667 1.073 1.00 0.00 C ATOM 270 O GLU A 20 -0.995 9.091 1.416 1.00 0.00 O ATOM 271 CB GLU A 20 2.365 9.434 1.823 1.00 0.00 C ATOM 272 CG GLU A 20 3.169 9.776 3.063 1.00 0.00 C ATOM 273 CD GLU A 20 3.189 11.260 3.363 1.00 0.00 C ATOM 274 OE1 GLU A 20 2.147 11.789 3.804 1.00 0.00 O ATOM 275 OE2 GLU A 20 4.246 11.892 3.160 1.00 0.00 O ATOM 0 H GLU A 20 2.286 6.882 1.254 1.00 0.00 H new ATOM 0 HA GLU A 20 0.806 8.666 3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.029 8.997 1.077 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.964 10.352 1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.752 9.243 3.918 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.192 9.423 2.935 1.00 0.00 H new ATOM 282 N GLN A 21 0.401 8.335 -0.182 1.00 0.00 N ATOM 283 CA GLN A 21 -0.594 8.466 -1.235 1.00 0.00 C ATOM 284 C GLN A 21 -1.346 7.158 -1.441 1.00 0.00 C ATOM 285 O GLN A 21 -2.314 7.098 -2.197 1.00 0.00 O ATOM 286 CB GLN A 21 0.050 8.957 -2.536 1.00 0.00 C ATOM 287 CG GLN A 21 0.727 7.862 -3.343 1.00 0.00 C ATOM 288 CD GLN A 21 0.394 7.940 -4.821 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.766 7.804 -5.219 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.410 8.167 -5.643 1.00 0.00 N ATOM 0 H GLN A 21 1.305 7.978 -0.490 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.322 9.216 -0.925 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.715 9.428 -3.153 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.785 9.726 -2.298 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.807 7.934 -3.213 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.423 6.889 -2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.354 8.273 -5.270 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.248 8.235 -6.648 1.00 0.00 H new ATOM 299 N ALA A 22 -0.921 6.122 -0.723 1.00 0.00 N ATOM 300 CA ALA A 22 -1.583 4.827 -0.787 1.00 0.00 C ATOM 301 C ALA A 22 -2.760 4.792 0.186 1.00 0.00 C ATOM 302 O ALA A 22 -3.626 3.931 0.084 1.00 0.00 O ATOM 303 CB ALA A 22 -0.600 3.709 -0.486 1.00 0.00 C ATOM 0 H ALA A 22 -0.121 6.156 -0.091 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.964 4.677 -1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.114 2.749 -0.539 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.208 3.729 -1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.188 3.846 0.514 1.00 0.00 H new ATOM 309 N ARG A 23 -2.801 5.752 1.120 1.00 0.00 N ATOM 310 CA ARG A 23 -3.892 5.834 2.089 1.00 0.00 C ATOM 311 C ARG A 23 -5.233 5.911 1.365 1.00 0.00 C ATOM 312 O ARG A 23 -6.062 5.011 1.475 1.00 0.00 O ATOM 313 CB ARG A 23 -3.707 7.053 3.001 1.00 0.00 C ATOM 314 CG ARG A 23 -2.430 7.012 3.828 1.00 0.00 C ATOM 315 CD ARG A 23 -2.405 5.814 4.761 1.00 0.00 C ATOM 316 NE ARG A 23 -1.081 5.622 5.357 1.00 0.00 N ATOM 317 CZ ARG A 23 -0.841 4.893 6.438 1.00 0.00 C ATOM 318 NH1 ARG A 23 -1.817 4.223 7.025 1.00 0.00 N ATOM 319 NH2 ARG A 23 0.384 4.820 6.921 1.00 0.00 N ATOM 0 H ARG A 23 -2.092 6.478 1.221 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.879 4.936 2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.704 7.956 2.390 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.562 7.126 3.673 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.567 6.974 3.163 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.344 7.929 4.411 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.144 5.952 5.551 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.690 4.917 4.211 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.288 6.081 4.909 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.763 4.264 6.647 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.624 3.664 7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.144 5.324 6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.572 4.260 7.753 1.00 0.00 H new ATOM 333 N ALA A 24 -5.425 6.984 0.598 1.00 0.00 N ATOM 334 CA ALA A 24 -6.653 7.173 -0.175 1.00 0.00 C ATOM 335 C ALA A 24 -6.809 6.105 -1.255 1.00 0.00 C ATOM 336 O ALA A 24 -7.901 5.914 -1.800 1.00 0.00 O ATOM 337 CB ALA A 24 -6.691 8.572 -0.775 1.00 0.00 C ATOM 0 H ALA A 24 -4.745 7.737 0.495 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.498 7.066 0.505 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.610 8.698 -1.347 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.657 9.312 0.025 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.833 8.709 -1.433 1.00 0.00 H new ATOM 343 N ARG A 25 -5.721 5.403 -1.546 1.00 0.00 N ATOM 344 CA ARG A 25 -5.723 4.349 -2.531 1.00 0.00 C ATOM 345 C ARG A 25 -6.156 3.034 -1.895 1.00 0.00 C ATOM 346 O ARG A 25 -7.037 2.347 -2.404 1.00 0.00 O ATOM 347 CB ARG A 25 -4.324 4.246 -3.127 1.00 0.00 C ATOM 348 CG ARG A 25 -4.248 4.707 -4.569 1.00 0.00 C ATOM 349 CD ARG A 25 -3.620 6.089 -4.671 1.00 0.00 C ATOM 350 NE ARG A 25 -4.410 7.123 -3.981 1.00 0.00 N ATOM 351 CZ ARG A 25 -4.112 8.419 -4.015 1.00 0.00 C ATOM 352 NH1 ARG A 25 -2.985 8.838 -4.562 1.00 0.00 N ATOM 353 NH2 ARG A 25 -4.928 9.293 -3.463 1.00 0.00 N ATOM 0 H ARG A 25 -4.816 5.555 -1.101 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.435 4.573 -3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.637 4.842 -2.526 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.986 3.211 -3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.663 3.995 -5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.249 4.726 -5.001 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.617 6.060 -4.246 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.514 6.359 -5.722 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.229 6.830 -3.449 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.332 8.165 -4.964 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.767 9.834 -4.582 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.786 8.975 -3.011 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.702 10.287 -3.487 1.00 0.00 H new ATOM 367 N ALA A 26 -5.551 2.713 -0.762 1.00 0.00 N ATOM 368 CA ALA A 26 -5.882 1.504 -0.026 1.00 0.00 C ATOM 369 C ALA A 26 -7.182 1.675 0.757 1.00 0.00 C ATOM 370 O ALA A 26 -7.805 0.687 1.145 1.00 0.00 O ATOM 371 CB ALA A 26 -4.741 1.113 0.904 1.00 0.00 C ATOM 0 H ALA A 26 -4.821 3.279 -0.329 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.029 0.700 -0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.008 0.206 1.446 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.839 0.934 0.318 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.558 1.919 1.614 1.00 0.00 H new ATOM 377 N ALA A 27 -7.610 2.923 0.977 1.00 0.00 N ATOM 378 CA ALA A 27 -8.847 3.172 1.696 1.00 0.00 C ATOM 379 C ALA A 27 -10.025 2.588 0.936 1.00 0.00 C ATOM 380 O ALA A 27 -10.950 2.039 1.538 1.00 0.00 O ATOM 381 CB ALA A 27 -9.040 4.662 1.950 1.00 0.00 C ATOM 0 H ALA A 27 -7.119 3.762 0.668 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.788 2.678 2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.974 4.821 2.490 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.208 5.041 2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.077 5.192 0.998 1.00 0.00 H new ATOM 387 N ARG A 28 -9.965 2.659 -0.391 1.00 0.00 N ATOM 388 CA ARG A 28 -11.019 2.081 -1.215 1.00 0.00 C ATOM 389 C ARG A 28 -10.802 0.578 -1.346 1.00 0.00 C ATOM 390 O ARG A 28 -11.726 -0.174 -1.660 1.00 0.00 O ATOM 391 CB ARG A 28 -11.045 2.725 -2.597 1.00 0.00 C ATOM 392 CG ARG A 28 -9.878 2.304 -3.476 1.00 0.00 C ATOM 393 CD ARG A 28 -9.528 3.379 -4.481 1.00 0.00 C ATOM 394 NE ARG A 28 -9.272 4.652 -3.813 1.00 0.00 N ATOM 395 CZ ARG A 28 -9.702 5.829 -4.238 1.00 0.00 C ATOM 396 NH1 ARG A 28 -10.382 5.940 -5.364 1.00 0.00 N ATOM 397 NH2 ARG A 28 -9.441 6.902 -3.527 1.00 0.00 N ATOM 0 H ARG A 28 -9.209 3.104 -0.911 1.00 0.00 H new ATOM 0 HA ARG A 28 -11.978 2.270 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.979 2.464 -3.095 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.035 3.809 -2.486 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.010 2.090 -2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.129 1.382 -4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.648 3.078 -5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.344 3.495 -5.194 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.721 4.632 -2.955 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.584 5.110 -5.922 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.706 6.856 -5.676 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.912 6.822 -2.658 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.767 7.815 -3.844 1.00 0.00 H new ATOM 411 N GLU A 29 -9.572 0.153 -1.082 1.00 0.00 N ATOM 412 CA GLU A 29 -9.206 -1.246 -1.149 1.00 0.00 C ATOM 413 C GLU A 29 -9.606 -1.948 0.132 1.00 0.00 C ATOM 414 O GLU A 29 -10.236 -3.001 0.104 1.00 0.00 O ATOM 415 CB GLU A 29 -7.702 -1.362 -1.362 1.00 0.00 C ATOM 416 CG GLU A 29 -7.267 -1.098 -2.793 1.00 0.00 C ATOM 417 CD GLU A 29 -5.968 -1.785 -3.146 1.00 0.00 C ATOM 418 OE1 GLU A 29 -5.984 -3.015 -3.356 1.00 0.00 O ATOM 419 OE2 GLU A 29 -4.933 -1.091 -3.214 1.00 0.00 O ATOM 0 H GLU A 29 -8.806 0.772 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.727 -1.718 -1.982 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.195 -0.659 -0.702 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.379 -2.362 -1.072 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.048 -1.436 -3.474 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.157 -0.024 -2.942 1.00 0.00 H new ATOM 426 N GLN A 30 -9.247 -1.332 1.250 1.00 0.00 N ATOM 427 CA GLN A 30 -9.564 -1.851 2.573 1.00 0.00 C ATOM 428 C GLN A 30 -11.043 -2.206 2.683 1.00 0.00 C ATOM 429 O GLN A 30 -11.411 -3.177 3.346 1.00 0.00 O ATOM 430 CB GLN A 30 -9.187 -0.815 3.625 1.00 0.00 C ATOM 431 CG GLN A 30 -7.862 -1.108 4.305 1.00 0.00 C ATOM 432 CD GLN A 30 -7.915 -0.867 5.794 1.00 0.00 C ATOM 433 OE1 GLN A 30 -7.697 -1.772 6.592 1.00 0.00 O ATOM 434 NE2 GLN A 30 -8.209 0.363 6.177 1.00 0.00 N ATOM 0 H GLN A 30 -8.726 -0.455 1.265 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.991 -2.763 2.739 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -9.138 0.168 3.156 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.973 -0.770 4.379 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.581 -2.144 4.117 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.085 -0.483 3.866 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.383 1.086 5.479 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.262 0.589 7.170 1.00 0.00 H new ATOM 443 N ALA A 31 -11.880 -1.419 2.013 1.00 0.00 N ATOM 444 CA ALA A 31 -13.322 -1.651 2.017 1.00 0.00 C ATOM 445 C ALA A 31 -13.717 -2.670 0.952 1.00 0.00 C ATOM 446 O ALA A 31 -14.594 -3.509 1.170 1.00 0.00 O ATOM 447 CB ALA A 31 -14.071 -0.340 1.813 1.00 0.00 C ATOM 0 H ALA A 31 -11.585 -0.614 1.460 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.598 -2.060 2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.144 -0.530 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.821 0.351 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.785 0.098 0.857 1.00 0.00 H new ATOM 453 N THR A 32 -13.049 -2.597 -0.190 1.00 0.00 N ATOM 454 CA THR A 32 -13.304 -3.513 -1.303 1.00 0.00 C ATOM 455 C THR A 32 -12.785 -4.911 -0.982 1.00 0.00 C ATOM 456 O THR A 32 -13.492 -5.903 -1.164 1.00 0.00 O ATOM 457 CB THR A 32 -12.653 -2.990 -2.590 1.00 0.00 C ATOM 458 OG1 THR A 32 -13.084 -1.672 -2.873 1.00 0.00 O ATOM 459 CG2 THR A 32 -12.960 -3.831 -3.808 1.00 0.00 C ATOM 0 H THR A 32 -12.320 -1.908 -0.375 1.00 0.00 H new ATOM 0 HA THR A 32 -14.382 -3.571 -1.454 1.00 0.00 H new ATOM 0 HB THR A 32 -11.581 -3.029 -2.398 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.773 -1.067 -2.167 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.467 -3.402 -4.680 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.598 -4.847 -3.650 1.00 0.00 H new ATOM 0 HG23 THR A 32 -14.037 -3.852 -3.974 1.00 0.00 H new ATOM 467 N THR A 33 -11.548 -4.984 -0.492 1.00 0.00 N ATOM 468 CA THR A 33 -10.941 -6.266 -0.136 1.00 0.00 C ATOM 469 C THR A 33 -11.726 -6.945 0.980 1.00 0.00 C ATOM 470 O THR A 33 -11.985 -8.144 0.916 1.00 0.00 O ATOM 471 CB THR A 33 -9.474 -6.091 0.279 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.826 -7.349 0.353 1.00 0.00 O ATOM 473 CG2 THR A 33 -9.286 -5.401 1.617 1.00 0.00 C ATOM 0 H THR A 33 -10.949 -4.174 -0.333 1.00 0.00 H new ATOM 0 HA THR A 33 -10.971 -6.901 -1.021 1.00 0.00 H new ATOM 0 HB THR A 33 -9.039 -5.455 -0.492 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.891 -7.220 0.617 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.222 -5.316 1.836 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.729 -4.406 1.578 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.772 -5.984 2.399 1.00 0.00 H new ATOM 481 N ASN A 34 -12.130 -6.170 1.989 1.00 0.00 N ATOM 482 CA ASN A 34 -12.907 -6.706 3.095 1.00 0.00 C ATOM 483 C ASN A 34 -14.155 -7.398 2.554 1.00 0.00 C ATOM 484 O ASN A 34 -14.441 -8.548 2.896 1.00 0.00 O ATOM 485 CB ASN A 34 -13.285 -5.579 4.055 1.00 0.00 C ATOM 486 CG ASN A 34 -12.877 -5.869 5.485 1.00 0.00 C ATOM 487 OD1 ASN A 34 -13.516 -6.655 6.180 1.00 0.00 O ATOM 488 ND2 ASN A 34 -11.804 -5.231 5.933 1.00 0.00 N ATOM 0 H ASN A 34 -11.930 -5.172 2.058 1.00 0.00 H new ATOM 0 HA ASN A 34 -12.312 -7.438 3.641 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -12.812 -4.653 3.727 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -14.362 -5.418 4.014 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.481 -5.385 6.888 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.302 -4.586 5.322 1.00 0.00 H new ATOM 495 N ALA A 35 -14.874 -6.697 1.674 1.00 0.00 N ATOM 496 CA ALA A 35 -16.066 -7.248 1.053 1.00 0.00 C ATOM 497 C ALA A 35 -15.703 -8.411 0.140 1.00 0.00 C ATOM 498 O ALA A 35 -16.377 -9.432 0.133 1.00 0.00 O ATOM 499 CB ALA A 35 -16.823 -6.168 0.291 1.00 0.00 C ATOM 0 H ALA A 35 -14.646 -5.747 1.380 1.00 0.00 H new ATOM 0 HA ALA A 35 -16.722 -7.626 1.837 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.712 -6.601 -0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -17.118 -5.376 0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -16.181 -5.753 -0.486 1.00 0.00 H new ATOM 505 N ARG A 36 -14.618 -8.259 -0.610 1.00 0.00 N ATOM 506 CA ARG A 36 -14.146 -9.301 -1.504 1.00 0.00 C ATOM 507 C ARG A 36 -13.757 -10.553 -0.722 1.00 0.00 C ATOM 508 O ARG A 36 -13.937 -11.675 -1.191 1.00 0.00 O ATOM 509 CB ARG A 36 -12.949 -8.776 -2.290 1.00 0.00 C ATOM 510 CG ARG A 36 -13.326 -8.002 -3.543 1.00 0.00 C ATOM 511 CD ARG A 36 -13.497 -8.922 -4.738 1.00 0.00 C ATOM 512 NE ARG A 36 -12.217 -9.487 -5.167 1.00 0.00 N ATOM 513 CZ ARG A 36 -11.387 -8.905 -6.030 1.00 0.00 C ATOM 514 NH1 ARG A 36 -11.680 -7.733 -6.561 1.00 0.00 N ATOM 515 NH2 ARG A 36 -10.253 -9.495 -6.351 1.00 0.00 N ATOM 0 H ARG A 36 -14.046 -7.414 -0.614 1.00 0.00 H new ATOM 0 HA ARG A 36 -14.947 -9.572 -2.191 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -12.355 -8.132 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.315 -9.617 -2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -14.253 -7.455 -3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.555 -7.262 -3.760 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.184 -9.728 -4.482 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.947 -8.369 -5.563 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.942 -10.389 -4.778 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.550 -7.263 -6.311 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.036 -7.297 -7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.012 -10.396 -5.938 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.616 -9.050 -7.012 1.00 0.00 H new ATOM 529 N ILE A 37 -13.228 -10.350 0.477 1.00 0.00 N ATOM 530 CA ILE A 37 -12.827 -11.463 1.332 1.00 0.00 C ATOM 531 C ILE A 37 -14.055 -12.210 1.851 1.00 0.00 C ATOM 532 O ILE A 37 -14.067 -13.440 1.906 1.00 0.00 O ATOM 533 CB ILE A 37 -11.970 -10.978 2.523 1.00 0.00 C ATOM 534 CG1 ILE A 37 -10.626 -10.441 2.023 1.00 0.00 C ATOM 535 CG2 ILE A 37 -11.758 -12.097 3.534 1.00 0.00 C ATOM 536 CD1 ILE A 37 -9.594 -11.518 1.768 1.00 0.00 C ATOM 0 H ILE A 37 -13.066 -9.427 0.881 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.223 -12.140 0.728 1.00 0.00 H new ATOM 0 HB ILE A 37 -12.505 -10.171 3.024 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.789 -9.882 1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.231 -9.738 2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -11.152 -11.729 4.362 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.723 -12.433 3.912 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.247 -12.931 3.052 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.669 -11.060 1.416 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.401 -12.063 2.692 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.968 -12.208 1.012 1.00 0.00 H new ATOM 548 N LEU A 38 -15.086 -11.455 2.220 1.00 0.00 N ATOM 549 CA LEU A 38 -16.328 -12.041 2.724 1.00 0.00 C ATOM 550 C LEU A 38 -17.333 -12.319 1.593 1.00 0.00 C ATOM 551 O LEU A 38 -18.343 -12.987 1.817 1.00 0.00 O ATOM 552 CB LEU A 38 -16.961 -11.120 3.775 1.00 0.00 C ATOM 553 CG LEU A 38 -17.359 -9.728 3.275 1.00 0.00 C ATOM 554 CD1 LEU A 38 -18.765 -9.745 2.699 1.00 0.00 C ATOM 555 CD2 LEU A 38 -17.259 -8.709 4.398 1.00 0.00 C ATOM 0 H LEU A 38 -15.088 -10.436 2.180 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.075 -12.996 3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -17.848 -11.611 4.176 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -16.260 -11.004 4.601 1.00 0.00 H new ATOM 0 HG LEU A 38 -16.667 -9.440 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -19.027 -8.746 2.350 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -18.808 -10.444 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -19.470 -10.057 3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -17.546 -7.726 4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.926 -8.997 5.211 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.234 -8.672 4.766 1.00 0.00 H new ATOM 567 N ALA A 39 -17.061 -11.805 0.387 1.00 0.00 N ATOM 568 CA ALA A 39 -17.950 -12.003 -0.750 1.00 0.00 C ATOM 569 C ALA A 39 -17.188 -11.878 -2.071 1.00 0.00 C ATOM 570 O ALA A 39 -17.515 -11.050 -2.923 1.00 0.00 O ATOM 571 CB ALA A 39 -19.109 -11.016 -0.689 1.00 0.00 C ATOM 0 H ALA A 39 -16.231 -11.250 0.180 1.00 0.00 H new ATOM 0 HA ALA A 39 -18.356 -13.013 -0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.767 -11.174 -1.544 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.670 -11.170 0.233 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.721 -9.998 -0.713 1.00 0.00 H new ATOM 577 N ARG A 40 -16.154 -12.703 -2.218 1.00 0.00 N ATOM 578 CA ARG A 40 -15.310 -12.709 -3.416 1.00 0.00 C ATOM 579 C ARG A 40 -16.139 -12.714 -4.700 1.00 0.00 C ATOM 580 O ARG A 40 -15.802 -12.036 -5.672 1.00 0.00 O ATOM 581 CB ARG A 40 -14.380 -13.924 -3.384 1.00 0.00 C ATOM 582 CG ARG A 40 -13.428 -14.007 -4.569 1.00 0.00 C ATOM 583 CD ARG A 40 -13.090 -15.451 -4.908 1.00 0.00 C ATOM 584 NE ARG A 40 -12.162 -16.036 -3.936 1.00 0.00 N ATOM 585 CZ ARG A 40 -10.847 -15.845 -3.946 1.00 0.00 C ATOM 586 NH1 ARG A 40 -10.281 -15.109 -4.882 1.00 0.00 N ATOM 587 NH2 ARG A 40 -10.100 -16.395 -3.011 1.00 0.00 N ATOM 0 H ARG A 40 -15.876 -13.386 -1.513 1.00 0.00 H new ATOM 0 HA ARG A 40 -14.720 -11.793 -3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -13.797 -13.898 -2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.984 -14.831 -3.353 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -13.880 -13.524 -5.435 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.512 -13.461 -4.341 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -14.006 -16.041 -4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -12.650 -15.497 -5.904 1.00 0.00 H new ATOM 0 HE ARG A 40 -12.551 -16.629 -3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.854 -14.679 -5.609 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.271 -14.969 -4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.531 -16.965 -2.283 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.090 -16.251 -3.015 1.00 0.00 H new