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= -2.34! C(o=-2.3!,f=-4.9!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 84:sc= 0.834 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 16.360 2.873 3.315 1.00 0.00 N ATOM 88 CA ASP A 9 16.261 4.000 4.237 1.00 0.00 C ATOM 89 C ASP A 9 16.442 5.315 3.484 1.00 0.00 C ATOM 90 O ASP A 9 15.605 6.211 3.579 1.00 0.00 O ATOM 91 CB ASP A 9 17.301 3.877 5.354 1.00 0.00 C ATOM 92 CG ASP A 9 16.711 4.163 6.718 1.00 0.00 C ATOM 93 OD1 ASP A 9 16.452 5.347 7.014 1.00 0.00 O ATOM 94 OD2 ASP A 9 16.508 3.202 7.487 1.00 0.00 O ATOM 0 HA ASP A 9 15.270 3.990 4.690 1.00 0.00 H new ATOM 0 HB2 ASP A 9 17.723 2.872 5.346 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.121 4.569 5.162 1.00 0.00 H new ATOM 99 N VAL A 10 17.530 5.417 2.711 1.00 0.00 N ATOM 100 CA VAL A 10 17.796 6.619 1.921 1.00 0.00 C ATOM 101 C VAL A 10 16.535 7.043 1.159 1.00 0.00 C ATOM 102 O VAL A 10 16.099 8.191 1.260 1.00 0.00 O ATOM 103 CB VAL A 10 18.965 6.412 0.928 1.00 0.00 C ATOM 104 CG1 VAL A 10 19.209 7.674 0.112 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.232 6.008 1.668 1.00 0.00 C ATOM 0 H VAL A 10 18.235 4.685 2.618 1.00 0.00 H new ATOM 0 HA VAL A 10 18.085 7.407 2.616 1.00 0.00 H new ATOM 0 HB VAL A 10 18.691 5.608 0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 10 20.035 7.506 -0.579 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.309 7.923 -0.451 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.458 8.498 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.042 5.867 0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.505 6.791 2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.058 5.076 2.206 1.00 0.00 H new ATOM 115 N PRO A 11 15.904 6.112 0.405 1.00 0.00 N ATOM 116 CA PRO A 11 14.679 6.401 -0.333 1.00 0.00 C ATOM 117 C PRO A 11 13.438 6.285 0.536 1.00 0.00 C ATOM 118 O PRO A 11 12.439 5.672 0.148 1.00 0.00 O ATOM 119 CB PRO A 11 14.682 5.345 -1.428 1.00 0.00 C ATOM 120 CG PRO A 11 15.386 4.172 -0.832 1.00 0.00 C ATOM 121 CD PRO A 11 16.315 4.705 0.233 1.00 0.00 C ATOM 0 HA PRO A 11 14.653 7.423 -0.711 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.667 5.085 -1.728 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.197 5.703 -2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.670 3.471 -0.403 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.945 3.630 -1.595 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.216 4.145 1.163 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.358 4.630 -0.075 1.00 0.00 H new ATOM 129 N ILE A 12 13.500 6.901 1.708 1.00 0.00 N ATOM 130 CA ILE A 12 12.383 6.886 2.627 1.00 0.00 C ATOM 131 C ILE A 12 11.171 7.576 2.002 1.00 0.00 C ATOM 132 O ILE A 12 10.028 7.253 2.319 1.00 0.00 O ATOM 133 CB ILE A 12 12.760 7.536 3.985 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.131 6.444 4.998 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.639 8.424 4.518 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.145 6.282 6.138 1.00 0.00 C ATOM 0 H ILE A 12 14.315 7.416 2.040 1.00 0.00 H new ATOM 0 HA ILE A 12 12.121 5.847 2.827 1.00 0.00 H new ATOM 0 HB ILE A 12 13.625 8.181 3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.218 5.493 4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.113 6.670 5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.942 8.860 5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.434 9.220 3.803 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.739 7.826 4.663 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.486 5.490 6.804 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.074 7.217 6.693 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.165 6.022 5.737 1.00 0.00 H new ATOM 148 N GLY A 13 11.429 8.501 1.079 1.00 0.00 N ATOM 149 CA GLY A 13 10.343 9.183 0.402 1.00 0.00 C ATOM 150 C GLY A 13 9.565 8.235 -0.483 1.00 0.00 C ATOM 151 O GLY A 13 8.342 8.328 -0.584 1.00 0.00 O ATOM 0 H GLY A 13 12.365 8.787 0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.674 9.627 1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.742 10.000 -0.199 1.00 0.00 H new ATOM 155 N LEU A 14 10.282 7.296 -1.102 1.00 0.00 N ATOM 156 CA LEU A 14 9.658 6.297 -1.968 1.00 0.00 C ATOM 157 C LEU A 14 8.649 5.472 -1.179 1.00 0.00 C ATOM 158 O LEU A 14 7.581 5.125 -1.684 1.00 0.00 O ATOM 159 CB LEU A 14 10.717 5.378 -2.594 1.00 0.00 C ATOM 160 CG LEU A 14 11.947 6.079 -3.180 1.00 0.00 C ATOM 161 CD1 LEU A 14 12.698 5.141 -4.107 1.00 0.00 C ATOM 162 CD2 LEU A 14 11.550 7.345 -3.920 1.00 0.00 C ATOM 0 H LEU A 14 11.295 7.207 -1.019 1.00 0.00 H new ATOM 0 HA LEU A 14 9.139 6.819 -2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.052 4.672 -1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.244 4.795 -3.384 1.00 0.00 H new ATOM 0 HG LEU A 14 12.603 6.358 -2.355 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.569 5.653 -4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.022 4.262 -3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.043 4.833 -4.922 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.441 7.824 -4.326 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.870 7.093 -4.734 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.053 8.028 -3.231 1.00 0.00 H new ATOM 174 N LEU A 15 8.988 5.184 0.074 1.00 0.00 N ATOM 175 CA LEU A 15 8.099 4.417 0.946 1.00 0.00 C ATOM 176 C LEU A 15 7.117 5.338 1.669 1.00 0.00 C ATOM 177 O LEU A 15 6.014 4.918 2.022 1.00 0.00 O ATOM 178 CB LEU A 15 8.892 3.566 1.946 1.00 0.00 C ATOM 179 CG LEU A 15 9.843 4.335 2.860 1.00 0.00 C ATOM 180 CD1 LEU A 15 9.114 4.836 4.097 1.00 0.00 C ATOM 181 CD2 LEU A 15 11.022 3.463 3.257 1.00 0.00 C ATOM 0 H LEU A 15 9.866 5.467 0.508 1.00 0.00 H new ATOM 0 HA LEU A 15 7.525 3.736 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.186 3.016 2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.469 2.828 1.389 1.00 0.00 H new ATOM 0 HG LEU A 15 10.219 5.198 2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.811 5.381 4.734 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.302 5.498 3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.706 3.988 4.647 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.689 4.028 3.908 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.660 2.581 3.785 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.564 3.154 2.363 1.00 0.00 H new ATOM 193 N GLN A 16 7.504 6.603 1.852 1.00 0.00 N ATOM 194 CA GLN A 16 6.642 7.578 2.491 1.00 0.00 C ATOM 195 C GLN A 16 5.438 7.828 1.597 1.00 0.00 C ATOM 196 O GLN A 16 4.305 7.893 2.063 1.00 0.00 O ATOM 197 CB GLN A 16 7.397 8.885 2.754 1.00 0.00 C ATOM 198 CG GLN A 16 8.316 8.824 3.968 1.00 0.00 C ATOM 199 CD GLN A 16 7.602 9.104 5.278 1.00 0.00 C ATOM 200 OE1 GLN A 16 6.388 8.947 5.391 1.00 0.00 O ATOM 201 NE2 GLN A 16 8.360 9.518 6.284 1.00 0.00 N ATOM 0 H GLN A 16 8.412 6.968 1.563 1.00 0.00 H new ATOM 0 HA GLN A 16 6.310 7.190 3.454 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.988 9.137 1.874 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.675 9.690 2.895 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.776 7.837 4.017 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.123 9.546 3.841 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.364 9.636 6.151 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.939 9.718 7.191 1.00 0.00 H new ATOM 210 N ILE A 17 5.693 7.925 0.293 1.00 0.00 N ATOM 211 CA ILE A 17 4.618 8.127 -0.674 1.00 0.00 C ATOM 212 C ILE A 17 3.667 6.939 -0.661 1.00 0.00 C ATOM 213 O ILE A 17 2.443 7.111 -0.687 1.00 0.00 O ATOM 214 CB ILE A 17 5.167 8.341 -2.101 1.00 0.00 C ATOM 215 CG1 ILE A 17 5.994 9.628 -2.158 1.00 0.00 C ATOM 216 CG2 ILE A 17 4.030 8.384 -3.115 1.00 0.00 C ATOM 217 CD1 ILE A 17 6.109 10.218 -3.546 1.00 0.00 C ATOM 0 H ILE A 17 6.626 7.867 -0.114 1.00 0.00 H new ATOM 0 HA ILE A 17 4.079 9.028 -0.381 1.00 0.00 H new ATOM 0 HB ILE A 17 5.813 7.501 -2.356 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.545 10.367 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.994 9.423 -1.776 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.439 8.536 -4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.481 7.443 -3.087 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.355 9.205 -2.871 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.709 11.127 -3.506 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.587 9.497 -4.209 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.115 10.456 -3.924 1.00 0.00 H new ATOM 229 N LEU A 18 4.236 5.737 -0.580 1.00 0.00 N ATOM 230 CA LEU A 18 3.439 4.516 -0.526 1.00 0.00 C ATOM 231 C LEU A 18 2.572 4.475 0.738 1.00 0.00 C ATOM 232 O LEU A 18 1.695 3.622 0.864 1.00 0.00 O ATOM 233 CB LEU A 18 4.344 3.279 -0.588 1.00 0.00 C ATOM 234 CG LEU A 18 5.069 3.065 -1.918 1.00 0.00 C ATOM 235 CD1 LEU A 18 6.275 2.159 -1.729 1.00 0.00 C ATOM 236 CD2 LEU A 18 4.122 2.476 -2.951 1.00 0.00 C ATOM 0 H LEU A 18 5.244 5.584 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 18 2.777 4.512 -1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.088 3.354 0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.740 2.397 -0.376 1.00 0.00 H new ATOM 0 HG LEU A 18 5.417 4.033 -2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.778 2.018 -2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.965 2.616 -1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.948 1.193 -1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.654 2.330 -3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.746 1.517 -2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.286 3.158 -3.109 1.00 0.00 H new ATOM 248 N LEU A 19 2.806 5.410 1.664 1.00 0.00 N ATOM 249 CA LEU A 19 2.023 5.483 2.893 1.00 0.00 C ATOM 250 C LEU A 19 1.424 6.882 3.086 1.00 0.00 C ATOM 251 O LEU A 19 0.806 7.160 4.117 1.00 0.00 O ATOM 252 CB LEU A 19 2.868 5.078 4.108 1.00 0.00 C ATOM 253 CG LEU A 19 4.140 5.899 4.325 1.00 0.00 C ATOM 254 CD1 LEU A 19 3.844 7.151 5.133 1.00 0.00 C ATOM 255 CD2 LEU A 19 5.203 5.061 5.015 1.00 0.00 C ATOM 0 H LEU A 19 3.530 6.123 1.583 1.00 0.00 H new ATOM 0 HA LEU A 19 1.199 4.776 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.249 5.155 5.002 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.146 4.029 4.003 1.00 0.00 H new ATOM 0 HG LEU A 19 4.518 6.204 3.349 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.764 7.719 5.274 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.117 7.764 4.600 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.438 6.869 6.105 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.101 5.661 5.161 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.830 4.724 5.982 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.442 4.195 4.397 1.00 0.00 H new ATOM 267 N GLU A 20 1.608 7.756 2.091 1.00 0.00 N ATOM 268 CA GLU A 20 1.088 9.111 2.145 1.00 0.00 C ATOM 269 C GLU A 20 -0.041 9.298 1.143 1.00 0.00 C ATOM 270 O GLU A 20 -1.154 9.681 1.510 1.00 0.00 O ATOM 271 CB GLU A 20 2.211 10.104 1.863 1.00 0.00 C ATOM 272 CG GLU A 20 3.064 10.412 3.081 1.00 0.00 C ATOM 273 CD GLU A 20 3.106 11.888 3.420 1.00 0.00 C ATOM 274 OE1 GLU A 20 2.102 12.401 3.957 1.00 0.00 O ATOM 275 OE2 GLU A 20 4.144 12.528 3.155 1.00 0.00 O ATOM 0 H GLU A 20 2.119 7.539 1.235 1.00 0.00 H new ATOM 0 HA GLU A 20 0.689 9.291 3.143 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.848 9.706 1.074 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.780 11.032 1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.677 9.860 3.937 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.079 10.057 2.905 1.00 0.00 H new ATOM 282 N GLN A 21 0.240 9.001 -0.124 1.00 0.00 N ATOM 283 CA GLN A 21 -0.775 9.121 -1.168 1.00 0.00 C ATOM 284 C GLN A 21 -1.448 7.781 -1.431 1.00 0.00 C ATOM 285 O GLN A 21 -2.397 7.689 -2.215 1.00 0.00 O ATOM 286 CB GLN A 21 -0.172 9.700 -2.454 1.00 0.00 C ATOM 287 CG GLN A 21 0.611 8.690 -3.282 1.00 0.00 C ATOM 288 CD GLN A 21 0.327 8.806 -4.769 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.799 8.605 -5.216 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.353 9.133 -5.543 1.00 0.00 N ATOM 0 H GLN A 21 1.151 8.679 -0.450 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.540 9.814 -0.817 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.975 10.111 -3.066 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.486 10.529 -2.193 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.678 8.832 -3.108 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.365 7.683 -2.947 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.273 9.291 -5.131 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.223 9.226 -6.550 1.00 0.00 H new ATOM 299 N ALA A 22 -0.978 6.753 -0.734 1.00 0.00 N ATOM 300 CA ALA A 22 -1.553 5.427 -0.849 1.00 0.00 C ATOM 301 C ALA A 22 -2.659 5.240 0.188 1.00 0.00 C ATOM 302 O ALA A 22 -3.436 4.293 0.106 1.00 0.00 O ATOM 303 CB ALA A 22 -0.477 4.364 -0.693 1.00 0.00 C ATOM 0 H ALA A 22 -0.197 6.818 -0.082 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.991 5.320 -1.841 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.927 3.375 -0.782 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.276 4.492 -1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.008 4.462 0.286 1.00 0.00 H new ATOM 309 N ARG A 23 -2.742 6.165 1.156 1.00 0.00 N ATOM 310 CA ARG A 23 -3.771 6.098 2.190 1.00 0.00 C ATOM 311 C ARG A 23 -5.156 6.066 1.552 1.00 0.00 C ATOM 312 O ARG A 23 -5.879 5.080 1.672 1.00 0.00 O ATOM 313 CB ARG A 23 -3.649 7.292 3.144 1.00 0.00 C ATOM 314 CG ARG A 23 -2.334 7.334 3.908 1.00 0.00 C ATOM 315 CD ARG A 23 -2.185 6.140 4.838 1.00 0.00 C ATOM 316 NE ARG A 23 -0.877 6.131 5.501 1.00 0.00 N ATOM 317 CZ ARG A 23 -0.602 5.463 6.615 1.00 0.00 C ATOM 318 NH1 ARG A 23 -1.515 4.696 7.181 1.00 0.00 N ATOM 319 NH2 ARG A 23 0.599 5.552 7.153 1.00 0.00 N ATOM 0 H ARG A 23 -2.110 6.962 1.240 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.630 5.182 2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.757 8.214 2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.472 7.261 3.857 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.504 7.351 3.202 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.279 8.256 4.487 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.974 6.163 5.590 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.312 5.218 4.270 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.126 6.676 5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.441 4.612 6.763 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.294 4.187 8.037 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.313 6.133 6.713 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.814 5.040 8.009 1.00 0.00 H new ATOM 333 N ALA A 24 -5.509 7.140 0.849 1.00 0.00 N ATOM 334 CA ALA A 24 -6.800 7.219 0.169 1.00 0.00 C ATOM 335 C ALA A 24 -6.886 6.226 -0.994 1.00 0.00 C ATOM 336 O ALA A 24 -7.972 5.947 -1.503 1.00 0.00 O ATOM 337 CB ALA A 24 -7.058 8.644 -0.309 1.00 0.00 C ATOM 0 H ALA A 24 -4.921 7.966 0.735 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.575 6.946 0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.023 8.689 -0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.064 9.319 0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.272 8.943 -1.002 1.00 0.00 H new ATOM 343 N ARG A 25 -5.736 5.689 -1.403 1.00 0.00 N ATOM 344 CA ARG A 25 -5.676 4.722 -2.485 1.00 0.00 C ATOM 345 C ARG A 25 -5.950 3.319 -1.954 1.00 0.00 C ATOM 346 O ARG A 25 -6.784 2.590 -2.489 1.00 0.00 O ATOM 347 CB ARG A 25 -4.300 4.795 -3.145 1.00 0.00 C ATOM 348 CG ARG A 25 -4.330 5.290 -4.581 1.00 0.00 C ATOM 349 CD ARG A 25 -4.242 6.807 -4.641 1.00 0.00 C ATOM 350 NE ARG A 25 -5.399 7.438 -3.992 1.00 0.00 N ATOM 351 CZ ARG A 25 -6.342 8.133 -4.623 1.00 0.00 C ATOM 352 NH1 ARG A 25 -6.267 8.357 -5.923 1.00 0.00 N ATOM 353 NH2 ARG A 25 -7.362 8.613 -3.941 1.00 0.00 N ATOM 0 H ARG A 25 -4.829 5.914 -0.993 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.439 4.954 -3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.661 5.454 -2.557 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.844 3.805 -3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.501 4.853 -5.137 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.248 4.957 -5.064 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.325 7.139 -4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.186 7.129 -5.681 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.486 7.336 -2.981 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.478 7.995 -6.458 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.998 8.892 -6.391 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.425 8.451 -2.936 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.089 9.147 -4.418 1.00 0.00 H new ATOM 367 N ALA A 26 -5.260 2.965 -0.881 1.00 0.00 N ATOM 368 CA ALA A 26 -5.432 1.668 -0.243 1.00 0.00 C ATOM 369 C ALA A 26 -6.689 1.653 0.626 1.00 0.00 C ATOM 370 O ALA A 26 -7.241 0.588 0.898 1.00 0.00 O ATOM 371 CB ALA A 26 -4.202 1.313 0.582 1.00 0.00 C ATOM 0 H ALA A 26 -4.569 3.564 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.552 0.916 -1.023 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.347 0.340 1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.327 1.275 -0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.050 2.069 1.352 1.00 0.00 H new ATOM 377 N ALA A 27 -7.158 2.833 1.045 1.00 0.00 N ATOM 378 CA ALA A 27 -8.361 2.920 1.859 1.00 0.00 C ATOM 379 C ALA A 27 -9.565 2.390 1.094 1.00 0.00 C ATOM 380 O ALA A 27 -10.457 1.775 1.676 1.00 0.00 O ATOM 381 CB ALA A 27 -8.599 4.353 2.321 1.00 0.00 C ATOM 0 H ALA A 27 -6.723 3.731 0.833 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.220 2.300 2.744 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.504 4.394 2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.749 4.690 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.715 5.001 1.452 1.00 0.00 H new ATOM 387 N ARG A 28 -9.569 2.603 -0.220 1.00 0.00 N ATOM 388 CA ARG A 28 -10.658 2.110 -1.059 1.00 0.00 C ATOM 389 C ARG A 28 -10.436 0.644 -1.433 1.00 0.00 C ATOM 390 O ARG A 28 -11.356 -0.041 -1.886 1.00 0.00 O ATOM 391 CB ARG A 28 -10.801 2.957 -2.323 1.00 0.00 C ATOM 392 CG ARG A 28 -9.530 3.047 -3.156 1.00 0.00 C ATOM 393 CD ARG A 28 -9.791 3.735 -4.482 1.00 0.00 C ATOM 394 NE ARG A 28 -10.555 4.969 -4.298 1.00 0.00 N ATOM 395 CZ ARG A 28 -11.427 5.453 -5.174 1.00 0.00 C ATOM 396 NH1 ARG A 28 -11.618 4.857 -6.335 1.00 0.00 N ATOM 397 NH2 ARG A 28 -12.102 6.549 -4.890 1.00 0.00 N ATOM 0 H ARG A 28 -8.839 3.108 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 28 -11.581 2.187 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.598 2.540 -2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.110 3.963 -2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.768 3.595 -2.603 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.137 2.046 -3.334 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.843 3.961 -4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.337 3.062 -5.143 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.407 5.494 -3.436 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.093 4.014 -6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.291 5.239 -7.000 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.954 7.023 -3.999 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.773 6.923 -5.561 1.00 0.00 H new ATOM 411 N GLU A 29 -9.215 0.163 -1.223 1.00 0.00 N ATOM 412 CA GLU A 29 -8.873 -1.219 -1.524 1.00 0.00 C ATOM 413 C GLU A 29 -9.005 -2.078 -0.277 1.00 0.00 C ATOM 414 O GLU A 29 -9.527 -3.193 -0.334 1.00 0.00 O ATOM 415 CB GLU A 29 -7.457 -1.297 -2.094 1.00 0.00 C ATOM 416 CG GLU A 29 -7.423 -1.361 -3.615 1.00 0.00 C ATOM 417 CD GLU A 29 -6.351 -2.293 -4.144 1.00 0.00 C ATOM 418 OE1 GLU A 29 -6.579 -3.520 -4.140 1.00 0.00 O ATOM 419 OE2 GLU A 29 -5.290 -1.792 -4.566 1.00 0.00 O ATOM 0 H GLU A 29 -8.445 0.714 -0.844 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.566 -1.601 -2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.890 -0.427 -1.761 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.958 -2.177 -1.689 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.396 -1.690 -3.981 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.255 -0.360 -4.012 1.00 0.00 H new ATOM 426 N GLN A 30 -8.555 -1.538 0.850 1.00 0.00 N ATOM 427 CA GLN A 30 -8.637 -2.228 2.131 1.00 0.00 C ATOM 428 C GLN A 30 -10.065 -2.690 2.406 1.00 0.00 C ATOM 429 O GLN A 30 -10.285 -3.773 2.948 1.00 0.00 O ATOM 430 CB GLN A 30 -8.159 -1.300 3.246 1.00 0.00 C ATOM 431 CG GLN A 30 -6.720 -1.546 3.663 1.00 0.00 C ATOM 432 CD GLN A 30 -6.536 -1.521 5.164 1.00 0.00 C ATOM 433 OE1 GLN A 30 -6.024 -2.467 5.754 1.00 0.00 O ATOM 434 NE2 GLN A 30 -6.952 -0.434 5.793 1.00 0.00 N ATOM 0 H GLN A 30 -8.125 -0.614 0.901 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.996 -3.109 2.096 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.262 -0.266 2.917 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.807 -1.424 4.114 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.394 -2.512 3.277 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.080 -0.789 3.210 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.373 0.331 5.265 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.852 -0.361 6.805 1.00 0.00 H new ATOM 443 N ALA A 31 -11.028 -1.864 2.004 1.00 0.00 N ATOM 444 CA ALA A 31 -12.442 -2.179 2.181 1.00 0.00 C ATOM 445 C ALA A 31 -12.934 -3.102 1.073 1.00 0.00 C ATOM 446 O ALA A 31 -13.744 -4.003 1.305 1.00 0.00 O ATOM 447 CB ALA A 31 -13.267 -0.899 2.224 1.00 0.00 C ATOM 0 H ALA A 31 -10.853 -0.967 1.551 1.00 0.00 H new ATOM 0 HA ALA A 31 -12.563 -2.700 3.131 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.320 -1.149 2.356 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -12.934 -0.279 3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.139 -0.352 1.290 1.00 0.00 H new ATOM 453 N THR A 32 -12.414 -2.881 -0.127 1.00 0.00 N ATOM 454 CA THR A 32 -12.766 -3.692 -1.288 1.00 0.00 C ATOM 455 C THR A 32 -12.230 -5.106 -1.116 1.00 0.00 C ATOM 456 O THR A 32 -12.962 -6.081 -1.286 1.00 0.00 O ATOM 457 CB THR A 32 -12.214 -3.061 -2.572 1.00 0.00 C ATOM 458 OG1 THR A 32 -12.754 -1.765 -2.764 1.00 0.00 O ATOM 459 CG2 THR A 32 -12.516 -3.860 -3.819 1.00 0.00 C ATOM 0 H THR A 32 -11.741 -2.140 -0.324 1.00 0.00 H new ATOM 0 HA THR A 32 -13.852 -3.735 -1.369 1.00 0.00 H new ATOM 0 HB THR A 32 -11.134 -3.032 -2.431 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.232 -1.114 -2.251 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.095 -3.353 -4.687 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.076 -4.853 -3.730 1.00 0.00 H new ATOM 0 HG23 THR A 32 -13.595 -3.951 -3.940 1.00 0.00 H new ATOM 467 N THR A 33 -10.956 -5.213 -0.747 1.00 0.00 N ATOM 468 CA THR A 33 -10.338 -6.520 -0.526 1.00 0.00 C ATOM 469 C THR A 33 -11.012 -7.236 0.642 1.00 0.00 C ATOM 470 O THR A 33 -11.297 -8.428 0.558 1.00 0.00 O ATOM 471 CB THR A 33 -8.829 -6.387 -0.276 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.199 -7.654 -0.362 1.00 0.00 O ATOM 473 CG2 THR A 33 -8.474 -5.794 1.072 1.00 0.00 C ATOM 0 H THR A 33 -10.335 -4.418 -0.595 1.00 0.00 H new ATOM 0 HA THR A 33 -10.476 -7.115 -1.429 1.00 0.00 H new ATOM 0 HB THR A 33 -8.476 -5.704 -1.049 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.237 -7.553 -0.202 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.390 -5.734 1.169 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.901 -4.795 1.154 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.875 -6.426 1.864 1.00 0.00 H new ATOM 481 N ASN A 34 -11.296 -6.497 1.720 1.00 0.00 N ATOM 482 CA ASN A 34 -11.961 -7.067 2.879 1.00 0.00 C ATOM 483 C ASN A 34 -13.274 -7.715 2.451 1.00 0.00 C ATOM 484 O ASN A 34 -13.508 -8.899 2.709 1.00 0.00 O ATOM 485 CB ASN A 34 -12.210 -5.977 3.920 1.00 0.00 C ATOM 486 CG ASN A 34 -11.617 -6.316 5.271 1.00 0.00 C ATOM 487 OD1 ASN A 34 -12.225 -7.018 6.073 1.00 0.00 O ATOM 488 ND2 ASN A 34 -10.417 -5.816 5.528 1.00 0.00 N ATOM 0 H ASN A 34 -11.073 -5.505 1.806 1.00 0.00 H new ATOM 0 HA ASN A 34 -11.325 -7.832 3.325 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.785 -5.038 3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -13.283 -5.821 4.027 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.964 -6.010 6.421 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.946 -5.237 4.833 1.00 0.00 H new ATOM 495 N ALA A 35 -14.115 -6.943 1.759 1.00 0.00 N ATOM 496 CA ALA A 35 -15.381 -7.455 1.262 1.00 0.00 C ATOM 497 C ALA A 35 -15.141 -8.601 0.293 1.00 0.00 C ATOM 498 O ALA A 35 -15.836 -9.607 0.331 1.00 0.00 O ATOM 499 CB ALA A 35 -16.194 -6.345 0.608 1.00 0.00 C ATOM 0 H ALA A 35 -13.937 -5.964 1.534 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.957 -7.835 2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.137 -6.751 0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -16.395 -5.562 1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -15.632 -5.926 -0.227 1.00 0.00 H new ATOM 505 N ARG A 36 -14.128 -8.457 -0.551 1.00 0.00 N ATOM 506 CA ARG A 36 -13.769 -9.494 -1.503 1.00 0.00 C ATOM 507 C ARG A 36 -13.384 -10.779 -0.773 1.00 0.00 C ATOM 508 O ARG A 36 -13.685 -11.879 -1.232 1.00 0.00 O ATOM 509 CB ARG A 36 -12.604 -9.004 -2.359 1.00 0.00 C ATOM 510 CG ARG A 36 -13.025 -8.144 -3.531 1.00 0.00 C ATOM 511 CD ARG A 36 -13.078 -8.935 -4.819 1.00 0.00 C ATOM 512 NE ARG A 36 -13.645 -8.132 -5.898 1.00 0.00 N ATOM 513 CZ ARG A 36 -12.934 -7.461 -6.798 1.00 0.00 C ATOM 514 NH1 ARG A 36 -11.614 -7.471 -6.761 1.00 0.00 N ATOM 515 NH2 ARG A 36 -13.550 -6.763 -7.731 1.00 0.00 N ATOM 0 H ARG A 36 -13.538 -7.626 -0.594 1.00 0.00 H new ATOM 0 HA ARG A 36 -14.626 -9.710 -2.141 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.918 -8.435 -1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.053 -9.867 -2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -14.005 -7.711 -3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.327 -7.315 -3.642 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.075 -9.262 -5.092 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.678 -9.834 -4.675 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.662 -8.082 -5.966 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.128 -7.998 -6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.080 -6.952 -7.458 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.569 -6.739 -7.761 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.007 -6.247 -8.423 1.00 0.00 H new ATOM 529 N ILE A 37 -12.727 -10.629 0.370 1.00 0.00 N ATOM 530 CA ILE A 37 -12.317 -11.780 1.170 1.00 0.00 C ATOM 531 C ILE A 37 -13.536 -12.506 1.735 1.00 0.00 C ATOM 532 O ILE A 37 -13.587 -13.736 1.739 1.00 0.00 O ATOM 533 CB ILE A 37 -11.376 -11.370 2.327 1.00 0.00 C ATOM 534 CG1 ILE A 37 -10.035 -10.891 1.770 1.00 0.00 C ATOM 535 CG2 ILE A 37 -11.166 -12.534 3.289 1.00 0.00 C ATOM 536 CD1 ILE A 37 -9.019 -10.538 2.836 1.00 0.00 C ATOM 0 H ILE A 37 -12.466 -9.725 0.765 1.00 0.00 H new ATOM 0 HA ILE A 37 -11.770 -12.451 0.508 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.841 -10.552 2.877 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.620 -11.669 1.130 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.205 -10.018 1.141 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.501 -12.224 4.095 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.126 -12.838 3.707 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.721 -13.373 2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.095 -10.207 2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.412 -9.738 3.463 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.818 -11.415 3.451 1.00 0.00 H new ATOM 548 N LEU A 38 -14.518 -11.738 2.201 1.00 0.00 N ATOM 549 CA LEU A 38 -15.740 -12.315 2.758 1.00 0.00 C ATOM 550 C LEU A 38 -16.835 -12.492 1.693 1.00 0.00 C ATOM 551 O LEU A 38 -17.863 -13.113 1.962 1.00 0.00 O ATOM 552 CB LEU A 38 -16.257 -11.452 3.917 1.00 0.00 C ATOM 553 CG LEU A 38 -16.900 -10.122 3.512 1.00 0.00 C ATOM 554 CD1 LEU A 38 -18.407 -10.185 3.687 1.00 0.00 C ATOM 555 CD2 LEU A 38 -16.319 -8.980 4.331 1.00 0.00 C ATOM 0 H LEU A 38 -14.492 -10.718 2.204 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.489 -13.307 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -16.987 -12.032 4.481 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.426 -11.244 4.591 1.00 0.00 H new ATOM 0 HG LEU A 38 -16.682 -9.940 2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -18.847 -9.232 3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -18.813 -10.980 3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -18.644 -10.389 4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -16.787 -8.042 4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.509 -9.158 5.389 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -15.244 -8.920 4.161 1.00 0.00 H new ATOM 567 N ALA A 39 -16.620 -11.948 0.486 1.00 0.00 N ATOM 568 CA ALA A 39 -17.599 -12.057 -0.587 1.00 0.00 C ATOM 569 C ALA A 39 -16.936 -11.975 -1.970 1.00 0.00 C ATOM 570 O ALA A 39 -17.296 -11.140 -2.802 1.00 0.00 O ATOM 571 CB ALA A 39 -18.670 -10.984 -0.429 1.00 0.00 C ATOM 0 H ALA A 39 -15.777 -11.431 0.236 1.00 0.00 H new ATOM 0 HA ALA A 39 -18.071 -13.037 -0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.397 -11.074 -1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.174 -11.111 0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.206 -9.998 -0.467 1.00 0.00 H new ATOM 577 N ARG A 40 -15.953 -12.848 -2.197 1.00 0.00 N ATOM 578 CA ARG A 40 -15.215 -12.896 -3.464 1.00 0.00 C ATOM 579 C ARG A 40 -16.139 -13.035 -4.676 1.00 0.00 C ATOM 580 O ARG A 40 -15.776 -12.636 -5.788 1.00 0.00 O ATOM 581 CB ARG A 40 -14.219 -14.060 -3.452 1.00 0.00 C ATOM 582 CG ARG A 40 -13.093 -13.919 -4.470 1.00 0.00 C ATOM 583 CD ARG A 40 -13.224 -14.931 -5.602 1.00 0.00 C ATOM 584 NE ARG A 40 -14.174 -14.485 -6.625 1.00 0.00 N ATOM 585 CZ ARG A 40 -14.315 -15.045 -7.823 1.00 0.00 C ATOM 586 NH1 ARG A 40 -13.580 -16.085 -8.169 1.00 0.00 N ATOM 587 NH2 ARG A 40 -15.202 -14.565 -8.670 1.00 0.00 N ATOM 0 H ARG A 40 -15.646 -13.539 -1.513 1.00 0.00 H new ATOM 0 HA ARG A 40 -14.685 -11.948 -3.556 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -13.786 -14.145 -2.455 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.757 -14.988 -3.646 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -13.100 -12.910 -4.882 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.133 -14.053 -3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -12.248 -15.093 -6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -13.550 -15.889 -5.197 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.770 -13.688 -6.402 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -12.896 -16.466 -7.515 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -13.696 -16.507 -9.090 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -15.778 -13.766 -8.406 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -15.312 -14.992 -9.590 1.00 0.00 H new