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= 0 X(o=0,f=-0.46) USER MOD Single : A 21 GLN : amide:sc= -0.0234 K(o=-0.023,f=-10!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 132:sc= 1.06 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.0645 X(o=0.064,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ASP A 9 16.822 2.914 3.506 1.00 0.00 N ATOM 88 CA ASP A 9 16.565 4.002 4.448 1.00 0.00 C ATOM 89 C ASP A 9 16.649 5.357 3.744 1.00 0.00 C ATOM 90 O ASP A 9 15.710 6.148 3.800 1.00 0.00 O ATOM 91 CB ASP A 9 17.556 3.950 5.613 1.00 0.00 C ATOM 92 CG ASP A 9 16.878 4.137 6.952 1.00 0.00 C ATOM 93 OD1 ASP A 9 16.564 5.293 7.300 1.00 0.00 O ATOM 94 OD2 ASP A 9 16.661 3.127 7.650 1.00 0.00 O ATOM 0 HA ASP A 9 15.556 3.878 4.842 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.076 2.992 5.602 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.311 4.724 5.479 1.00 0.00 H new ATOM 99 N VAL A 10 17.778 5.611 3.068 1.00 0.00 N ATOM 100 CA VAL A 10 17.974 6.867 2.337 1.00 0.00 C ATOM 101 C VAL A 10 16.701 7.249 1.572 1.00 0.00 C ATOM 102 O VAL A 10 16.171 8.348 1.748 1.00 0.00 O ATOM 103 CB VAL A 10 19.169 6.781 1.357 1.00 0.00 C ATOM 104 CG1 VAL A 10 19.242 8.022 0.479 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.472 6.593 2.119 1.00 0.00 C ATOM 0 H VAL A 10 18.566 4.965 3.013 1.00 0.00 H new ATOM 0 HA VAL A 10 18.197 7.638 3.074 1.00 0.00 H new ATOM 0 HB VAL A 10 19.016 5.916 0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 10 20.090 7.937 -0.201 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.322 8.114 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.367 8.905 1.106 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.301 6.535 1.414 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.626 7.438 2.791 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.424 5.672 2.700 1.00 0.00 H new ATOM 115 N PRO A 11 16.164 6.331 0.734 1.00 0.00 N ATOM 116 CA PRO A 11 14.934 6.576 -0.016 1.00 0.00 C ATOM 117 C PRO A 11 13.691 6.389 0.838 1.00 0.00 C ATOM 118 O PRO A 11 12.736 5.713 0.442 1.00 0.00 O ATOM 119 CB PRO A 11 14.996 5.534 -1.125 1.00 0.00 C ATOM 120 CG PRO A 11 15.738 4.392 -0.528 1.00 0.00 C ATOM 121 CD PRO A 11 16.697 4.980 0.475 1.00 0.00 C ATOM 0 HA PRO A 11 14.866 7.601 -0.381 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.997 5.235 -1.443 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.508 5.922 -2.005 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.053 3.694 -0.046 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.274 3.834 -1.296 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.734 4.385 1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.712 5.021 0.079 1.00 0.00 H new ATOM 129 N ILE A 12 13.700 7.009 2.010 1.00 0.00 N ATOM 130 CA ILE A 12 12.579 6.925 2.916 1.00 0.00 C ATOM 131 C ILE A 12 11.330 7.531 2.283 1.00 0.00 C ATOM 132 O ILE A 12 10.212 7.125 2.587 1.00 0.00 O ATOM 133 CB ILE A 12 12.905 7.596 4.275 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.273 6.522 5.306 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.753 8.465 4.771 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.274 6.365 6.435 1.00 0.00 C ATOM 0 H ILE A 12 14.477 7.576 2.350 1.00 0.00 H new ATOM 0 HA ILE A 12 12.380 5.872 3.113 1.00 0.00 H new ATOM 0 HB ILE A 12 13.758 8.259 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.377 5.565 4.794 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.247 6.763 5.731 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.023 8.916 5.726 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.550 9.250 4.043 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.862 7.850 4.899 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.614 5.585 7.116 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.186 7.307 6.977 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.302 6.090 6.025 1.00 0.00 H new ATOM 148 N GLY A 13 11.527 8.474 1.362 1.00 0.00 N ATOM 149 CA GLY A 13 10.398 9.077 0.679 1.00 0.00 C ATOM 150 C GLY A 13 9.757 8.105 -0.286 1.00 0.00 C ATOM 151 O GLY A 13 8.533 8.065 -0.420 1.00 0.00 O ATOM 0 H GLY A 13 12.441 8.827 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.660 9.406 1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.728 9.964 0.139 1.00 0.00 H new ATOM 155 N LEU A 14 10.595 7.295 -0.936 1.00 0.00 N ATOM 156 CA LEU A 14 10.113 6.287 -1.880 1.00 0.00 C ATOM 157 C LEU A 14 9.200 5.293 -1.171 1.00 0.00 C ATOM 158 O LEU A 14 8.200 4.843 -1.731 1.00 0.00 O ATOM 159 CB LEU A 14 11.287 5.546 -2.539 1.00 0.00 C ATOM 160 CG LEU A 14 12.476 6.417 -2.963 1.00 0.00 C ATOM 161 CD1 LEU A 14 13.367 5.659 -3.930 1.00 0.00 C ATOM 162 CD2 LEU A 14 12.006 7.716 -3.593 1.00 0.00 C ATOM 0 H LEU A 14 11.609 7.318 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 14 9.547 6.796 -2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.647 4.786 -1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.913 5.023 -3.419 1.00 0.00 H new ATOM 0 HG LEU A 14 13.050 6.661 -2.069 1.00 0.00 H new ATOM 0 HD11 LEU A 14 14.207 6.290 -4.222 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.742 4.756 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.793 5.386 -4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.870 8.313 -3.884 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.404 7.496 -4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.406 8.273 -2.874 1.00 0.00 H new ATOM 174 N LEU A 15 9.542 4.974 0.074 1.00 0.00 N ATOM 175 CA LEU A 15 8.738 4.050 0.873 1.00 0.00 C ATOM 176 C LEU A 15 7.622 4.792 1.606 1.00 0.00 C ATOM 177 O LEU A 15 6.557 4.226 1.860 1.00 0.00 O ATOM 178 CB LEU A 15 9.612 3.266 1.862 1.00 0.00 C ATOM 179 CG LEU A 15 10.368 4.113 2.884 1.00 0.00 C ATOM 180 CD1 LEU A 15 9.527 4.324 4.134 1.00 0.00 C ATOM 181 CD2 LEU A 15 11.694 3.463 3.240 1.00 0.00 C ATOM 0 H LEU A 15 10.366 5.339 0.551 1.00 0.00 H new ATOM 0 HA LEU A 15 8.279 3.334 0.191 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.979 2.559 2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.335 2.680 1.295 1.00 0.00 H new ATOM 0 HG LEU A 15 10.570 5.087 2.437 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.084 4.930 4.849 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.602 4.835 3.868 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.292 3.358 4.582 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.218 4.081 3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.513 2.476 3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.304 3.365 2.342 1.00 0.00 H new ATOM 193 N GLN A 16 7.854 6.069 1.914 1.00 0.00 N ATOM 194 CA GLN A 16 6.860 6.889 2.578 1.00 0.00 C ATOM 195 C GLN A 16 5.678 7.093 1.643 1.00 0.00 C ATOM 196 O GLN A 16 4.523 7.041 2.058 1.00 0.00 O ATOM 197 CB GLN A 16 7.464 8.239 2.984 1.00 0.00 C ATOM 198 CG GLN A 16 8.293 8.176 4.261 1.00 0.00 C ATOM 199 CD GLN A 16 7.505 8.523 5.510 1.00 0.00 C ATOM 200 OE1 GLN A 16 6.300 8.296 5.586 1.00 0.00 O ATOM 201 NE2 GLN A 16 8.188 9.072 6.504 1.00 0.00 N ATOM 0 H GLN A 16 8.729 6.553 1.710 1.00 0.00 H new ATOM 0 HA GLN A 16 6.521 6.386 3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 16 8.091 8.606 2.171 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.660 8.962 3.118 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.706 7.173 4.368 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.137 8.860 4.171 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.188 9.244 6.401 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.714 9.322 7.372 1.00 0.00 H new ATOM 210 N ILE A 17 5.984 7.299 0.363 1.00 0.00 N ATOM 211 CA ILE A 17 4.951 7.489 -0.649 1.00 0.00 C ATOM 212 C ILE A 17 4.013 6.291 -0.714 1.00 0.00 C ATOM 213 O ILE A 17 2.792 6.455 -0.810 1.00 0.00 O ATOM 214 CB ILE A 17 5.579 7.736 -2.036 1.00 0.00 C ATOM 215 CG1 ILE A 17 6.282 9.094 -2.046 1.00 0.00 C ATOM 216 CG2 ILE A 17 4.527 7.653 -3.137 1.00 0.00 C ATOM 217 CD1 ILE A 17 5.478 10.196 -2.700 1.00 0.00 C ATOM 0 H ILE A 17 6.938 7.338 0.004 1.00 0.00 H new ATOM 0 HA ILE A 17 4.372 8.366 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 17 6.316 6.957 -2.233 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.508 9.383 -1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.235 8.995 -2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.997 7.831 -4.104 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.072 6.662 -3.132 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.758 8.406 -2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.044 11.127 -2.668 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.274 9.931 -3.737 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.536 10.325 -2.167 1.00 0.00 H new ATOM 229 N LEU A 18 4.585 5.091 -0.634 1.00 0.00 N ATOM 230 CA LEU A 18 3.792 3.865 -0.664 1.00 0.00 C ATOM 231 C LEU A 18 2.853 3.773 0.544 1.00 0.00 C ATOM 232 O LEU A 18 1.984 2.904 0.589 1.00 0.00 O ATOM 233 CB LEU A 18 4.707 2.633 -0.718 1.00 0.00 C ATOM 234 CG LEU A 18 5.759 2.641 -1.831 1.00 0.00 C ATOM 235 CD1 LEU A 18 6.988 1.854 -1.406 1.00 0.00 C ATOM 236 CD2 LEU A 18 5.183 2.068 -3.115 1.00 0.00 C ATOM 0 H LEU A 18 5.590 4.942 -0.548 1.00 0.00 H new ATOM 0 HA LEU A 18 3.179 3.892 -1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.218 2.539 0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.085 1.745 -0.836 1.00 0.00 H new ATOM 0 HG LEU A 18 6.054 3.674 -2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.726 1.870 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.416 2.304 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.705 0.823 -1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.945 2.082 -3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.860 1.041 -2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.330 2.669 -3.431 1.00 0.00 H new ATOM 248 N LEU A 19 3.015 4.681 1.509 1.00 0.00 N ATOM 249 CA LEU A 19 2.157 4.706 2.691 1.00 0.00 C ATOM 250 C LEU A 19 1.514 6.085 2.873 1.00 0.00 C ATOM 251 O LEU A 19 0.690 6.277 3.766 1.00 0.00 O ATOM 252 CB LEU A 19 2.949 4.299 3.944 1.00 0.00 C ATOM 253 CG LEU A 19 3.745 5.420 4.619 1.00 0.00 C ATOM 254 CD1 LEU A 19 3.064 5.860 5.904 1.00 0.00 C ATOM 255 CD2 LEU A 19 5.167 4.967 4.903 1.00 0.00 C ATOM 0 H LEU A 19 3.732 5.407 1.493 1.00 0.00 H new ATOM 0 HA LEU A 19 1.356 3.981 2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.253 3.883 4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.640 3.501 3.672 1.00 0.00 H new ATOM 0 HG LEU A 19 3.782 6.271 3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.644 6.657 6.369 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.062 6.225 5.678 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.996 5.014 6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.718 5.776 5.383 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.148 4.100 5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.657 4.699 3.967 1.00 0.00 H new ATOM 267 N GLU A 20 1.884 7.040 2.018 1.00 0.00 N ATOM 268 CA GLU A 20 1.337 8.381 2.081 1.00 0.00 C ATOM 269 C GLU A 20 0.212 8.548 1.075 1.00 0.00 C ATOM 270 O GLU A 20 -0.912 8.899 1.441 1.00 0.00 O ATOM 271 CB GLU A 20 2.435 9.407 1.822 1.00 0.00 C ATOM 272 CG GLU A 20 3.240 9.751 3.063 1.00 0.00 C ATOM 273 CD GLU A 20 3.009 11.168 3.543 1.00 0.00 C ATOM 274 OE1 GLU A 20 1.915 11.439 4.079 1.00 0.00 O ATOM 275 OE2 GLU A 20 3.923 12.003 3.385 1.00 0.00 O ATOM 0 H GLU A 20 2.565 6.900 1.272 1.00 0.00 H new ATOM 0 HA GLU A 20 0.931 8.543 3.079 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.108 9.023 1.056 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.986 10.317 1.425 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.981 9.056 3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.300 9.613 2.852 1.00 0.00 H new ATOM 282 N GLN A 21 0.503 8.267 -0.192 1.00 0.00 N ATOM 283 CA GLN A 21 -0.513 8.372 -1.224 1.00 0.00 C ATOM 284 C GLN A 21 -1.260 7.056 -1.388 1.00 0.00 C ATOM 285 O GLN A 21 -2.295 6.996 -2.050 1.00 0.00 O ATOM 286 CB GLN A 21 0.098 8.853 -2.545 1.00 0.00 C ATOM 287 CG GLN A 21 0.868 7.784 -3.304 1.00 0.00 C ATOM 288 CD GLN A 21 0.672 7.885 -4.806 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.452 7.813 -5.307 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.764 8.060 -5.534 1.00 0.00 N ATOM 0 H GLN A 21 1.421 7.969 -0.522 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.242 9.120 -0.913 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.700 9.232 -3.184 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.767 9.689 -2.339 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.929 7.871 -3.072 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.548 6.799 -2.964 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.676 8.114 -5.080 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.693 8.140 -6.548 1.00 0.00 H new ATOM 299 N ALA A 22 -0.768 6.013 -0.727 1.00 0.00 N ATOM 300 CA ALA A 22 -1.435 4.719 -0.760 1.00 0.00 C ATOM 301 C ALA A 22 -2.714 4.783 0.070 1.00 0.00 C ATOM 302 O ALA A 22 -3.636 4.007 -0.148 1.00 0.00 O ATOM 303 CB ALA A 22 -0.515 3.621 -0.255 1.00 0.00 C ATOM 0 H ALA A 22 0.084 6.039 -0.166 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.694 4.481 -1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.037 2.665 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.374 3.573 -0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.221 3.837 0.772 1.00 0.00 H new ATOM 309 N ARG A 23 -2.772 5.742 1.003 1.00 0.00 N ATOM 310 CA ARG A 23 -3.956 5.939 1.845 1.00 0.00 C ATOM 311 C ARG A 23 -5.218 5.893 0.997 1.00 0.00 C ATOM 312 O ARG A 23 -6.042 4.986 1.121 1.00 0.00 O ATOM 313 CB ARG A 23 -3.868 7.297 2.559 1.00 0.00 C ATOM 314 CG ARG A 23 -3.623 7.198 4.050 1.00 0.00 C ATOM 315 CD ARG A 23 -2.587 6.140 4.367 1.00 0.00 C ATOM 316 NE ARG A 23 -1.349 6.719 4.898 1.00 0.00 N ATOM 317 CZ ARG A 23 -1.252 7.405 6.031 1.00 0.00 C ATOM 318 NH1 ARG A 23 -2.303 7.568 6.811 1.00 0.00 N ATOM 319 NH2 ARG A 23 -0.088 7.917 6.382 1.00 0.00 N ATOM 0 H ARG A 23 -2.011 6.394 1.193 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.995 5.140 2.586 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.066 7.881 2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.795 7.845 2.390 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.289 8.163 4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.557 6.960 4.559 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.998 5.437 5.092 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.362 5.572 3.464 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.496 6.584 4.355 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.202 7.165 6.546 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.217 8.097 7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.728 7.785 5.785 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.004 8.445 7.250 1.00 0.00 H new ATOM 333 N ALA A 24 -5.338 6.876 0.119 1.00 0.00 N ATOM 334 CA ALA A 24 -6.479 6.973 -0.792 1.00 0.00 C ATOM 335 C ALA A 24 -6.578 5.756 -1.705 1.00 0.00 C ATOM 336 O ALA A 24 -7.646 5.463 -2.248 1.00 0.00 O ATOM 337 CB ALA A 24 -6.403 8.260 -1.607 1.00 0.00 C ATOM 0 H ALA A 24 -4.655 7.627 0.014 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.385 6.998 -0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.259 8.316 -2.279 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.413 9.118 -0.934 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.482 8.267 -2.191 1.00 0.00 H new ATOM 343 N ARG A 25 -5.467 5.047 -1.861 1.00 0.00 N ATOM 344 CA ARG A 25 -5.424 3.853 -2.692 1.00 0.00 C ATOM 345 C ARG A 25 -5.929 2.641 -1.920 1.00 0.00 C ATOM 346 O ARG A 25 -6.709 1.843 -2.435 1.00 0.00 O ATOM 347 CB ARG A 25 -3.998 3.622 -3.191 1.00 0.00 C ATOM 348 CG ARG A 25 -3.902 3.484 -4.698 1.00 0.00 C ATOM 349 CD ARG A 25 -4.579 4.651 -5.393 1.00 0.00 C ATOM 350 NE ARG A 25 -4.364 5.913 -4.674 1.00 0.00 N ATOM 351 CZ ARG A 25 -3.345 6.734 -4.903 1.00 0.00 C ATOM 352 NH1 ARG A 25 -2.403 6.415 -5.765 1.00 0.00 N ATOM 353 NH2 ARG A 25 -3.255 7.871 -4.249 1.00 0.00 N ATOM 0 H ARG A 25 -4.578 5.282 -1.419 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.078 3.998 -3.552 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.369 4.452 -2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.599 2.721 -2.725 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.855 3.435 -4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.367 2.549 -5.012 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.195 4.742 -6.409 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.648 4.456 -5.473 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.038 6.175 -3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.450 5.528 -6.267 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.626 7.055 -5.931 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.968 8.124 -3.565 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.472 8.500 -4.426 1.00 0.00 H new ATOM 367 N ALA A 26 -5.489 2.525 -0.680 1.00 0.00 N ATOM 368 CA ALA A 26 -5.899 1.432 0.184 1.00 0.00 C ATOM 369 C ALA A 26 -7.287 1.680 0.771 1.00 0.00 C ATOM 370 O ALA A 26 -7.985 0.735 1.121 1.00 0.00 O ATOM 371 CB ALA A 26 -4.877 1.218 1.290 1.00 0.00 C ATOM 0 H ALA A 26 -4.841 3.182 -0.245 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.952 0.526 -0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.199 0.396 1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.909 0.978 0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.789 2.127 1.885 1.00 0.00 H new ATOM 377 N ALA A 27 -7.699 2.948 0.868 1.00 0.00 N ATOM 378 CA ALA A 27 -9.012 3.269 1.407 1.00 0.00 C ATOM 379 C ALA A 27 -10.118 2.668 0.549 1.00 0.00 C ATOM 380 O ALA A 27 -11.161 2.265 1.063 1.00 0.00 O ATOM 381 CB ALA A 27 -9.184 4.776 1.546 1.00 0.00 C ATOM 0 H ALA A 27 -7.146 3.756 0.583 1.00 0.00 H new ATOM 0 HA ALA A 27 -9.087 2.827 2.401 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.172 4.994 1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.422 5.169 2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.081 5.246 0.568 1.00 0.00 H new ATOM 387 N ARG A 28 -9.872 2.577 -0.755 1.00 0.00 N ATOM 388 CA ARG A 28 -10.850 1.984 -1.668 1.00 0.00 C ATOM 389 C ARG A 28 -10.686 0.463 -1.729 1.00 0.00 C ATOM 390 O ARG A 28 -11.557 -0.252 -2.236 1.00 0.00 O ATOM 391 CB ARG A 28 -10.720 2.584 -3.072 1.00 0.00 C ATOM 392 CG ARG A 28 -9.417 2.227 -3.773 1.00 0.00 C ATOM 393 CD ARG A 28 -9.101 3.203 -4.895 1.00 0.00 C ATOM 394 NE ARG A 28 -8.672 4.505 -4.376 1.00 0.00 N ATOM 395 CZ ARG A 28 -8.451 5.576 -5.129 1.00 0.00 C ATOM 396 NH1 ARG A 28 -8.573 5.515 -6.440 1.00 0.00 N ATOM 397 NH2 ARG A 28 -8.100 6.708 -4.558 1.00 0.00 N ATOM 0 H ARG A 28 -9.014 2.902 -1.202 1.00 0.00 H new ATOM 0 HA ARG A 28 -11.844 2.211 -1.284 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.556 2.242 -3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -10.799 3.669 -3.002 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.602 2.227 -3.049 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.485 1.217 -4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.317 2.788 -5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.983 3.334 -5.523 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.534 4.594 -3.369 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.840 4.638 -6.887 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.400 6.345 -7.007 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.000 6.758 -3.544 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.928 7.536 -5.129 1.00 0.00 H new ATOM 411 N GLU A 29 -9.567 -0.026 -1.205 1.00 0.00 N ATOM 412 CA GLU A 29 -9.284 -1.454 -1.199 1.00 0.00 C ATOM 413 C GLU A 29 -9.583 -2.070 0.161 1.00 0.00 C ATOM 414 O GLU A 29 -10.103 -3.180 0.247 1.00 0.00 O ATOM 415 CB GLU A 29 -7.828 -1.688 -1.585 1.00 0.00 C ATOM 416 CG GLU A 29 -7.647 -2.030 -3.058 1.00 0.00 C ATOM 417 CD GLU A 29 -6.865 -3.308 -3.274 1.00 0.00 C ATOM 418 OE1 GLU A 29 -5.622 -3.239 -3.346 1.00 0.00 O ATOM 419 OE2 GLU A 29 -7.501 -4.377 -3.373 1.00 0.00 O ATOM 0 H GLU A 29 -8.840 0.549 -0.778 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.932 -1.939 -1.929 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.249 -0.795 -1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.423 -2.498 -0.978 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.626 -2.126 -3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.134 -1.207 -3.556 1.00 0.00 H new ATOM 426 N GLN A 30 -9.266 -1.333 1.217 1.00 0.00 N ATOM 427 CA GLN A 30 -9.507 -1.780 2.585 1.00 0.00 C ATOM 428 C GLN A 30 -10.950 -2.242 2.764 1.00 0.00 C ATOM 429 O GLN A 30 -11.222 -3.226 3.456 1.00 0.00 O ATOM 430 CB GLN A 30 -9.182 -0.646 3.556 1.00 0.00 C ATOM 431 CG GLN A 30 -7.823 -0.794 4.217 1.00 0.00 C ATOM 432 CD GLN A 30 -7.870 -0.536 5.704 1.00 0.00 C ATOM 433 OE1 GLN A 30 -7.632 -1.429 6.510 1.00 0.00 O ATOM 434 NE2 GLN A 30 -8.180 0.695 6.078 1.00 0.00 N ATOM 0 H GLN A 30 -8.836 -0.411 1.151 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.859 -2.631 2.796 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -9.217 0.303 3.021 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.951 -0.605 4.327 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.444 -1.800 4.038 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.120 -0.101 3.754 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.371 1.409 5.375 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.228 0.930 7.069 1.00 0.00 H new ATOM 443 N ALA A 31 -11.865 -1.533 2.112 1.00 0.00 N ATOM 444 CA ALA A 31 -13.286 -1.868 2.165 1.00 0.00 C ATOM 445 C ALA A 31 -13.621 -2.964 1.156 1.00 0.00 C ATOM 446 O ALA A 31 -14.481 -3.815 1.397 1.00 0.00 O ATOM 447 CB ALA A 31 -14.130 -0.625 1.912 1.00 0.00 C ATOM 0 H ALA A 31 -11.648 -0.719 1.538 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.516 -2.246 3.161 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.187 -0.888 1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.912 0.124 2.673 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.896 -0.220 0.927 1.00 0.00 H new ATOM 453 N THR A 32 -12.914 -2.939 0.033 1.00 0.00 N ATOM 454 CA THR A 32 -13.098 -3.921 -1.031 1.00 0.00 C ATOM 455 C THR A 32 -12.540 -5.274 -0.611 1.00 0.00 C ATOM 456 O THR A 32 -13.226 -6.289 -0.704 1.00 0.00 O ATOM 457 CB THR A 32 -12.419 -3.446 -2.320 1.00 0.00 C ATOM 458 OG1 THR A 32 -12.939 -2.192 -2.723 1.00 0.00 O ATOM 459 CG2 THR A 32 -12.594 -4.399 -3.484 1.00 0.00 C ATOM 0 H THR A 32 -12.199 -2.240 -0.167 1.00 0.00 H new ATOM 0 HA THR A 32 -14.166 -4.029 -1.218 1.00 0.00 H new ATOM 0 HB THR A 32 -11.358 -3.384 -2.077 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.200 -1.584 -2.934 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.087 -3.998 -4.362 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.165 -5.368 -3.229 1.00 0.00 H new ATOM 0 HG23 THR A 32 -13.656 -4.518 -3.700 1.00 0.00 H new ATOM 467 N THR A 33 -11.299 -5.282 -0.124 1.00 0.00 N ATOM 468 CA THR A 33 -10.665 -6.522 0.330 1.00 0.00 C ATOM 469 C THR A 33 -11.477 -7.145 1.463 1.00 0.00 C ATOM 470 O THR A 33 -11.696 -8.356 1.483 1.00 0.00 O ATOM 471 CB THR A 33 -9.215 -6.277 0.770 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.519 -7.506 0.893 1.00 0.00 O ATOM 473 CG2 THR A 33 -9.083 -5.544 2.089 1.00 0.00 C ATOM 0 H THR A 33 -10.715 -4.450 -0.034 1.00 0.00 H new ATOM 0 HA THR A 33 -10.642 -7.219 -0.508 1.00 0.00 H new ATOM 0 HB THR A 33 -8.789 -5.646 -0.010 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.596 -7.333 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.028 -5.411 2.327 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.563 -4.569 2.013 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.563 -6.124 2.877 1.00 0.00 H new ATOM 481 N ASN A 34 -11.955 -6.301 2.383 1.00 0.00 N ATOM 482 CA ASN A 34 -12.774 -6.757 3.493 1.00 0.00 C ATOM 483 C ASN A 34 -14.009 -7.482 2.954 1.00 0.00 C ATOM 484 O ASN A 34 -14.307 -8.610 3.353 1.00 0.00 O ATOM 485 CB ASN A 34 -13.177 -5.555 4.347 1.00 0.00 C ATOM 486 CG ASN A 34 -12.716 -5.670 5.786 1.00 0.00 C ATOM 487 OD1 ASN A 34 -13.217 -6.490 6.548 1.00 0.00 O ATOM 488 ND2 ASN A 34 -11.752 -4.843 6.165 1.00 0.00 N ATOM 0 H ASN A 34 -11.784 -5.296 2.374 1.00 0.00 H new ATOM 0 HA ASN A 34 -12.210 -7.454 4.113 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -12.759 -4.649 3.909 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -14.262 -5.449 4.326 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.400 -4.874 7.122 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.362 -4.175 5.500 1.00 0.00 H new ATOM 495 N ALA A 35 -14.704 -6.835 2.016 1.00 0.00 N ATOM 496 CA ALA A 35 -15.881 -7.418 1.390 1.00 0.00 C ATOM 497 C ALA A 35 -15.499 -8.617 0.528 1.00 0.00 C ATOM 498 O ALA A 35 -16.204 -9.615 0.506 1.00 0.00 O ATOM 499 CB ALA A 35 -16.621 -6.371 0.567 1.00 0.00 C ATOM 0 H ALA A 35 -14.466 -5.903 1.676 1.00 0.00 H new ATOM 0 HA ALA A 35 -16.549 -7.770 2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.499 -6.824 0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -16.934 -5.553 1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -15.961 -5.986 -0.210 1.00 0.00 H new ATOM 505 N ARG A 36 -14.365 -8.521 -0.159 1.00 0.00 N ATOM 506 CA ARG A 36 -13.874 -9.603 -1.000 1.00 0.00 C ATOM 507 C ARG A 36 -13.708 -10.886 -0.191 1.00 0.00 C ATOM 508 O ARG A 36 -13.910 -11.987 -0.693 1.00 0.00 O ATOM 509 CB ARG A 36 -12.551 -9.186 -1.620 1.00 0.00 C ATOM 510 CG ARG A 36 -12.722 -8.412 -2.914 1.00 0.00 C ATOM 511 CD ARG A 36 -12.956 -9.332 -4.102 1.00 0.00 C ATOM 512 NE ARG A 36 -12.036 -9.018 -5.189 1.00 0.00 N ATOM 513 CZ ARG A 36 -12.178 -9.416 -6.451 1.00 0.00 C ATOM 514 NH1 ARG A 36 -13.180 -10.196 -6.809 1.00 0.00 N ATOM 515 NH2 ARG A 36 -11.299 -9.037 -7.359 1.00 0.00 N ATOM 0 H ARG A 36 -13.765 -7.696 -0.148 1.00 0.00 H new ATOM 0 HA ARG A 36 -14.599 -9.803 -1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.999 -8.574 -0.907 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.949 -10.075 -1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.562 -7.725 -2.817 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.834 -7.806 -3.094 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.824 -10.370 -3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.984 -9.231 -4.449 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.220 -8.449 -4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.861 -10.503 -6.114 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.274 -10.492 -7.781 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.515 -8.442 -7.092 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.404 -9.339 -8.327 1.00 0.00 H new ATOM 529 N ILE A 37 -13.344 -10.735 1.072 1.00 0.00 N ATOM 530 CA ILE A 37 -13.168 -11.886 1.951 1.00 0.00 C ATOM 531 C ILE A 37 -14.501 -12.601 2.187 1.00 0.00 C ATOM 532 O ILE A 37 -14.573 -13.831 2.128 1.00 0.00 O ATOM 533 CB ILE A 37 -12.549 -11.475 3.306 1.00 0.00 C ATOM 534 CG1 ILE A 37 -11.138 -10.916 3.096 1.00 0.00 C ATOM 535 CG2 ILE A 37 -12.523 -12.653 4.274 1.00 0.00 C ATOM 536 CD1 ILE A 37 -10.087 -11.977 2.846 1.00 0.00 C ATOM 0 H ILE A 37 -13.165 -9.833 1.513 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.481 -12.570 1.453 1.00 0.00 H new ATOM 0 HB ILE A 37 -13.171 -10.695 3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.153 -10.228 2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.853 -10.337 3.974 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.083 -12.337 5.220 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.540 -13.005 4.447 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.927 -13.461 3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.116 -11.502 2.707 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.042 -12.653 3.700 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.346 -12.542 1.950 1.00 0.00 H new ATOM 548 N LEU A 38 -15.553 -11.826 2.438 1.00 0.00 N ATOM 549 CA LEU A 38 -16.887 -12.383 2.668 1.00 0.00 C ATOM 550 C LEU A 38 -17.708 -12.461 1.368 1.00 0.00 C ATOM 551 O LEU A 38 -18.783 -13.064 1.344 1.00 0.00 O ATOM 552 CB LEU A 38 -17.632 -11.544 3.716 1.00 0.00 C ATOM 553 CG LEU A 38 -18.143 -10.185 3.227 1.00 0.00 C ATOM 554 CD1 LEU A 38 -19.658 -10.190 3.127 1.00 0.00 C ATOM 555 CD2 LEU A 38 -17.677 -9.076 4.155 1.00 0.00 C ATOM 0 H LEU A 38 -15.509 -10.808 2.488 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.763 -13.401 3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -18.480 -12.122 4.083 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -16.968 -11.380 4.564 1.00 0.00 H new ATOM 0 HG LEU A 38 -17.732 -10.001 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -20.003 -9.217 2.778 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -19.974 -10.960 2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -20.087 -10.397 4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -18.049 -8.118 3.792 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -18.060 -9.257 5.159 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.587 -9.056 4.180 1.00 0.00 H new ATOM 567 N ALA A 39 -17.199 -11.845 0.294 1.00 0.00 N ATOM 568 CA ALA A 39 -17.878 -11.837 -0.996 1.00 0.00 C ATOM 569 C ALA A 39 -16.890 -11.537 -2.128 1.00 0.00 C ATOM 570 O ALA A 39 -17.011 -10.540 -2.842 1.00 0.00 O ATOM 571 CB ALA A 39 -19.021 -10.829 -0.983 1.00 0.00 C ATOM 0 H ALA A 39 -16.311 -11.343 0.300 1.00 0.00 H new ATOM 0 HA ALA A 39 -18.297 -12.827 -1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.520 -10.832 -1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.736 -11.099 -0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.626 -9.833 -0.782 1.00 0.00 H new ATOM 577 N ARG A 40 -15.890 -12.403 -2.252 1.00 0.00 N ATOM 578 CA ARG A 40 -14.839 -12.259 -3.261 1.00 0.00 C ATOM 579 C ARG A 40 -15.397 -12.128 -4.679 1.00 0.00 C ATOM 580 O ARG A 40 -14.850 -11.384 -5.500 1.00 0.00 O ATOM 581 CB ARG A 40 -13.871 -13.446 -3.174 1.00 0.00 C ATOM 582 CG ARG A 40 -12.475 -13.141 -3.697 1.00 0.00 C ATOM 583 CD ARG A 40 -11.501 -12.876 -2.558 1.00 0.00 C ATOM 584 NE ARG A 40 -11.058 -14.119 -1.915 1.00 0.00 N ATOM 585 CZ ARG A 40 -10.129 -14.931 -2.407 1.00 0.00 C ATOM 586 NH1 ARG A 40 -9.540 -14.657 -3.556 1.00 0.00 N ATOM 587 NH2 ARG A 40 -9.793 -16.022 -1.749 1.00 0.00 N ATOM 0 H ARG A 40 -15.782 -13.225 -1.658 1.00 0.00 H new ATOM 0 HA ARG A 40 -14.307 -11.332 -3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -13.797 -13.767 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.285 -14.282 -3.737 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.118 -13.979 -4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.513 -12.273 -4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -10.634 -12.336 -2.940 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -11.976 -12.233 -1.817 1.00 0.00 H new ATOM 0 HE ARG A 40 -11.494 -14.377 -1.029 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.797 -13.816 -4.073 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.828 -15.286 -3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.246 -16.243 -0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.080 -16.646 -2.126 1.00 0.00 H new