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= -4.02! C(o=-4!,f=-5.3!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 122:sc= 0.929 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.00526 X(o=0.0053,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ASP A 9 16.856 2.595 3.653 1.00 0.00 N ATOM 88 CA ASP A 9 16.680 3.789 4.477 1.00 0.00 C ATOM 89 C ASP A 9 16.669 5.050 3.614 1.00 0.00 C ATOM 90 O ASP A 9 15.727 5.839 3.670 1.00 0.00 O ATOM 91 CB ASP A 9 17.792 3.873 5.525 1.00 0.00 C ATOM 92 CG ASP A 9 17.256 4.106 6.921 1.00 0.00 C ATOM 93 OD1 ASP A 9 16.501 5.082 7.111 1.00 0.00 O ATOM 94 OD2 ASP A 9 17.592 3.313 7.822 1.00 0.00 O ATOM 0 HA ASP A 9 15.718 3.717 4.985 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.371 2.949 5.511 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.475 4.681 5.262 1.00 0.00 H new ATOM 99 N VAL A 10 17.715 5.225 2.803 1.00 0.00 N ATOM 100 CA VAL A 10 17.816 6.383 1.914 1.00 0.00 C ATOM 101 C VAL A 10 16.497 6.611 1.163 1.00 0.00 C ATOM 102 O VAL A 10 15.968 7.724 1.154 1.00 0.00 O ATOM 103 CB VAL A 10 18.975 6.226 0.900 1.00 0.00 C ATOM 104 CG1 VAL A 10 18.952 7.345 -0.130 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.316 6.195 1.621 1.00 0.00 C ATOM 0 H VAL A 10 18.503 4.580 2.744 1.00 0.00 H new ATOM 0 HA VAL A 10 18.025 7.251 2.540 1.00 0.00 H new ATOM 0 HB VAL A 10 18.840 5.279 0.377 1.00 0.00 H new ATOM 0 HG11 VAL A 10 19.776 7.212 -0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.007 7.321 -0.673 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.056 8.306 0.374 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.119 6.084 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.454 7.124 2.174 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.337 5.354 2.314 1.00 0.00 H new ATOM 115 N PRO A 11 15.932 5.553 0.535 1.00 0.00 N ATOM 116 CA PRO A 11 14.668 5.655 -0.194 1.00 0.00 C ATOM 117 C PRO A 11 13.450 5.527 0.706 1.00 0.00 C ATOM 118 O PRO A 11 12.487 4.826 0.382 1.00 0.00 O ATOM 119 CB PRO A 11 14.752 4.490 -1.171 1.00 0.00 C ATOM 120 CG PRO A 11 15.545 3.450 -0.455 1.00 0.00 C ATOM 121 CD PRO A 11 16.467 4.179 0.493 1.00 0.00 C ATOM 0 HA PRO A 11 14.543 6.628 -0.669 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.760 4.121 -1.433 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.237 4.787 -2.101 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.889 2.771 0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.115 2.845 -1.160 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.465 3.721 1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.497 4.164 0.137 1.00 0.00 H new ATOM 129 N ILE A 12 13.483 6.235 1.825 1.00 0.00 N ATOM 130 CA ILE A 12 12.374 6.222 2.755 1.00 0.00 C ATOM 131 C ILE A 12 11.135 6.856 2.118 1.00 0.00 C ATOM 132 O ILE A 12 10.002 6.553 2.495 1.00 0.00 O ATOM 133 CB ILE A 12 12.746 6.929 4.084 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.251 5.893 5.096 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.574 7.724 4.650 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.278 5.586 6.217 1.00 0.00 C ATOM 0 H ILE A 12 14.267 6.824 2.107 1.00 0.00 H new ATOM 0 HA ILE A 12 12.142 5.184 2.993 1.00 0.00 H new ATOM 0 HB ILE A 12 13.543 7.645 3.880 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.480 4.968 4.567 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.184 6.252 5.530 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.876 8.204 5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.270 8.485 3.931 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.738 7.052 4.843 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.715 4.845 6.886 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.066 6.498 6.775 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.351 5.194 5.797 1.00 0.00 H new ATOM 148 N GLY A 13 11.356 7.707 1.116 1.00 0.00 N ATOM 149 CA GLY A 13 10.245 8.329 0.421 1.00 0.00 C ATOM 150 C GLY A 13 9.499 7.326 -0.431 1.00 0.00 C ATOM 151 O GLY A 13 8.276 7.392 -0.554 1.00 0.00 O ATOM 0 H GLY A 13 12.280 7.974 0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.562 8.773 1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.614 9.140 -0.207 1.00 0.00 H new ATOM 155 N LEU A 14 10.245 6.375 -0.997 1.00 0.00 N ATOM 156 CA LEU A 14 9.658 5.325 -1.830 1.00 0.00 C ATOM 157 C LEU A 14 8.653 4.507 -1.026 1.00 0.00 C ATOM 158 O LEU A 14 7.619 4.088 -1.547 1.00 0.00 O ATOM 159 CB LEU A 14 10.752 4.406 -2.395 1.00 0.00 C ATOM 160 CG LEU A 14 11.992 5.110 -2.954 1.00 0.00 C ATOM 161 CD1 LEU A 14 12.807 4.148 -3.801 1.00 0.00 C ATOM 162 CD2 LEU A 14 11.603 6.330 -3.772 1.00 0.00 C ATOM 0 H LEU A 14 11.258 6.311 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 14 9.139 5.801 -2.662 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.070 3.724 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.315 3.797 -3.187 1.00 0.00 H new ATOM 0 HG LEU A 14 12.600 5.444 -2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.685 4.662 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.123 3.303 -3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.198 3.788 -4.630 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.502 6.811 -4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.970 6.023 -4.605 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.057 7.032 -3.141 1.00 0.00 H new ATOM 174 N LEU A 15 8.960 4.301 0.250 1.00 0.00 N ATOM 175 CA LEU A 15 8.076 3.547 1.138 1.00 0.00 C ATOM 176 C LEU A 15 7.064 4.466 1.820 1.00 0.00 C ATOM 177 O LEU A 15 5.954 4.042 2.144 1.00 0.00 O ATOM 178 CB LEU A 15 8.882 2.752 2.175 1.00 0.00 C ATOM 179 CG LEU A 15 9.748 3.587 3.116 1.00 0.00 C ATOM 180 CD1 LEU A 15 8.994 3.909 4.395 1.00 0.00 C ATOM 181 CD2 LEU A 15 11.043 2.859 3.433 1.00 0.00 C ATOM 0 H LEU A 15 9.812 4.644 0.694 1.00 0.00 H new ATOM 0 HA LEU A 15 7.521 2.835 0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.188 2.163 2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.525 2.047 1.647 1.00 0.00 H new ATOM 0 HG LEU A 15 9.991 4.524 2.616 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.629 4.504 5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.092 4.472 4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.719 2.982 4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.648 3.468 4.105 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.817 1.906 3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.595 2.679 2.510 1.00 0.00 H new ATOM 193 N GLN A 16 7.434 5.737 2.000 1.00 0.00 N ATOM 194 CA GLN A 16 6.541 6.711 2.602 1.00 0.00 C ATOM 195 C GLN A 16 5.371 6.959 1.660 1.00 0.00 C ATOM 196 O GLN A 16 4.224 7.065 2.086 1.00 0.00 O ATOM 197 CB GLN A 16 7.281 8.025 2.889 1.00 0.00 C ATOM 198 CG GLN A 16 8.045 8.037 4.210 1.00 0.00 C ATOM 199 CD GLN A 16 7.226 7.531 5.384 1.00 0.00 C ATOM 200 OE1 GLN A 16 6.127 8.011 5.644 1.00 0.00 O ATOM 201 NE2 GLN A 16 7.763 6.559 6.106 1.00 0.00 N ATOM 0 H GLN A 16 8.346 6.108 1.735 1.00 0.00 H new ATOM 0 HA GLN A 16 6.173 6.321 3.551 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.980 8.220 2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.560 8.842 2.892 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.940 7.423 4.109 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.378 9.054 4.420 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.679 6.186 5.858 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.260 6.184 6.910 1.00 0.00 H new ATOM 210 N ILE A 17 5.673 7.019 0.364 1.00 0.00 N ATOM 211 CA ILE A 17 4.643 7.228 -0.653 1.00 0.00 C ATOM 212 C ILE A 17 3.627 6.096 -0.638 1.00 0.00 C ATOM 213 O ILE A 17 2.415 6.333 -0.708 1.00 0.00 O ATOM 214 CB ILE A 17 5.264 7.354 -2.059 1.00 0.00 C ATOM 215 CG1 ILE A 17 6.119 8.622 -2.136 1.00 0.00 C ATOM 216 CG2 ILE A 17 4.187 7.349 -3.136 1.00 0.00 C ATOM 217 CD1 ILE A 17 5.447 9.778 -2.846 1.00 0.00 C ATOM 0 H ILE A 17 6.619 6.926 -0.006 1.00 0.00 H new ATOM 0 HA ILE A 17 4.134 8.162 -0.414 1.00 0.00 H new ATOM 0 HB ILE A 17 5.905 6.491 -2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.380 8.933 -1.125 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.052 8.388 -2.648 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.653 7.439 -4.117 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.626 6.416 -3.085 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.510 8.188 -2.978 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.118 10.637 -2.858 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.210 9.488 -3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.528 10.042 -2.322 1.00 0.00 H new ATOM 229 N LEU A 18 4.125 4.867 -0.512 1.00 0.00 N ATOM 230 CA LEU A 18 3.260 3.695 -0.455 1.00 0.00 C ATOM 231 C LEU A 18 2.343 3.737 0.773 1.00 0.00 C ATOM 232 O LEU A 18 1.410 2.942 0.882 1.00 0.00 O ATOM 233 CB LEU A 18 4.097 2.410 -0.449 1.00 0.00 C ATOM 234 CG LEU A 18 4.940 2.171 -1.704 1.00 0.00 C ATOM 235 CD1 LEU A 18 5.607 0.808 -1.645 1.00 0.00 C ATOM 236 CD2 LEU A 18 4.082 2.285 -2.954 1.00 0.00 C ATOM 0 H LEU A 18 5.122 4.660 -0.448 1.00 0.00 H new ATOM 0 HA LEU A 18 2.631 3.703 -1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.761 2.433 0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.427 1.561 -0.314 1.00 0.00 H new ATOM 0 HG LEU A 18 5.716 2.936 -1.746 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.202 0.655 -2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.254 0.757 -0.769 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.844 0.032 -1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.699 2.112 -3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.285 1.542 -2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.646 3.283 -3.006 1.00 0.00 H new ATOM 248 N LEU A 19 2.596 4.681 1.683 1.00 0.00 N ATOM 249 CA LEU A 19 1.768 4.831 2.875 1.00 0.00 C ATOM 250 C LEU A 19 1.242 6.265 3.005 1.00 0.00 C ATOM 251 O LEU A 19 0.602 6.609 4.002 1.00 0.00 O ATOM 252 CB LEU A 19 2.539 4.415 4.136 1.00 0.00 C ATOM 253 CG LEU A 19 3.854 5.154 4.375 1.00 0.00 C ATOM 254 CD1 LEU A 19 3.620 6.433 5.163 1.00 0.00 C ATOM 255 CD2 LEU A 19 4.844 4.257 5.100 1.00 0.00 C ATOM 0 H LEU A 19 3.364 5.348 1.615 1.00 0.00 H new ATOM 0 HA LEU A 19 0.910 4.167 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.894 4.567 5.002 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.748 3.347 4.077 1.00 0.00 H new ATOM 0 HG LEU A 19 4.274 5.423 3.406 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.571 6.942 5.321 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.947 7.085 4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.174 6.190 6.127 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.775 4.799 5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.427 3.957 6.061 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.041 3.370 4.497 1.00 0.00 H new ATOM 267 N GLU A 20 1.509 7.096 1.991 1.00 0.00 N ATOM 268 CA GLU A 20 1.059 8.476 1.982 1.00 0.00 C ATOM 269 C GLU A 20 -0.022 8.683 0.932 1.00 0.00 C ATOM 270 O GLU A 20 -1.127 9.130 1.244 1.00 0.00 O ATOM 271 CB GLU A 20 2.239 9.401 1.707 1.00 0.00 C ATOM 272 CG GLU A 20 3.062 9.711 2.943 1.00 0.00 C ATOM 273 CD GLU A 20 3.152 11.193 3.238 1.00 0.00 C ATOM 274 OE1 GLU A 20 2.147 11.764 3.711 1.00 0.00 O ATOM 275 OE2 GLU A 20 4.226 11.781 3.000 1.00 0.00 O ATOM 0 H GLU A 20 2.040 6.825 1.163 1.00 0.00 H new ATOM 0 HA GLU A 20 0.637 8.711 2.959 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.883 8.943 0.956 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.868 10.334 1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.624 9.201 3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.067 9.310 2.813 1.00 0.00 H new ATOM 282 N GLN A 21 0.291 8.329 -0.312 1.00 0.00 N ATOM 283 CA GLN A 21 -0.677 8.463 -1.396 1.00 0.00 C ATOM 284 C GLN A 21 -1.458 7.170 -1.600 1.00 0.00 C ATOM 285 O GLN A 21 -2.410 7.118 -2.384 1.00 0.00 O ATOM 286 CB GLN A 21 0.013 8.906 -2.691 1.00 0.00 C ATOM 287 CG GLN A 21 0.724 7.781 -3.430 1.00 0.00 C ATOM 288 CD GLN A 21 0.475 7.819 -4.926 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.622 7.518 -5.392 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.494 8.191 -5.687 1.00 0.00 N ATOM 0 H GLN A 21 1.196 7.952 -0.592 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.391 9.237 -1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.731 9.349 -3.354 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.736 9.687 -2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.796 7.847 -3.242 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.390 6.822 -3.034 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.388 8.433 -5.260 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.384 8.236 -6.700 1.00 0.00 H new ATOM 299 N ALA A 22 -1.078 6.143 -0.849 1.00 0.00 N ATOM 300 CA ALA A 22 -1.762 4.865 -0.905 1.00 0.00 C ATOM 301 C ALA A 22 -2.909 4.840 0.105 1.00 0.00 C ATOM 302 O ALA A 22 -3.778 3.974 0.040 1.00 0.00 O ATOM 303 CB ALA A 22 -0.789 3.724 -0.648 1.00 0.00 C ATOM 0 H ALA A 22 -0.297 6.175 -0.194 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.177 4.733 -1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.322 2.774 -0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.005 3.737 -1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.343 3.842 0.339 1.00 0.00 H new ATOM 309 N ARG A 23 -2.923 5.814 1.024 1.00 0.00 N ATOM 310 CA ARG A 23 -3.981 5.903 2.028 1.00 0.00 C ATOM 311 C ARG A 23 -5.345 5.987 1.348 1.00 0.00 C ATOM 312 O ARG A 23 -6.177 5.092 1.494 1.00 0.00 O ATOM 313 CB ARG A 23 -3.759 7.121 2.932 1.00 0.00 C ATOM 314 CG ARG A 23 -2.465 7.062 3.733 1.00 0.00 C ATOM 315 CD ARG A 23 -2.463 5.899 4.711 1.00 0.00 C ATOM 316 NE ARG A 23 -1.179 5.779 5.410 1.00 0.00 N ATOM 317 CZ ARG A 23 -1.000 5.112 6.543 1.00 0.00 C ATOM 318 NH1 ARG A 23 -1.998 4.448 7.096 1.00 0.00 N ATOM 319 NH2 ARG A 23 0.189 5.098 7.115 1.00 0.00 N ATOM 0 H ARG A 23 -2.216 6.546 1.090 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.953 5.005 2.646 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.755 8.022 2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.599 7.209 3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.619 6.966 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.331 7.996 4.278 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.262 6.035 5.439 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.674 4.973 4.176 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.368 6.240 4.997 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.916 4.445 6.652 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.851 3.938 7.967 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.967 5.599 6.686 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.330 4.586 7.986 1.00 0.00 H new ATOM 333 N ALA A 24 -5.555 7.053 0.580 1.00 0.00 N ATOM 334 CA ALA A 24 -6.808 7.241 -0.148 1.00 0.00 C ATOM 335 C ALA A 24 -6.974 6.200 -1.260 1.00 0.00 C ATOM 336 O ALA A 24 -8.070 6.023 -1.795 1.00 0.00 O ATOM 337 CB ALA A 24 -6.884 8.656 -0.708 1.00 0.00 C ATOM 0 H ALA A 24 -4.874 7.800 0.445 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.631 7.099 0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.822 8.784 -1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.836 9.374 0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.048 8.824 -1.387 1.00 0.00 H new ATOM 343 N ARG A 25 -5.885 5.508 -1.595 1.00 0.00 N ATOM 344 CA ARG A 25 -5.906 4.481 -2.620 1.00 0.00 C ATOM 345 C ARG A 25 -6.345 3.150 -2.018 1.00 0.00 C ATOM 346 O ARG A 25 -7.244 2.487 -2.531 1.00 0.00 O ATOM 347 CB ARG A 25 -4.514 4.366 -3.242 1.00 0.00 C ATOM 348 CG ARG A 25 -4.457 4.765 -4.708 1.00 0.00 C ATOM 349 CD ARG A 25 -4.220 6.261 -4.859 1.00 0.00 C ATOM 350 NE ARG A 25 -5.321 7.042 -4.281 1.00 0.00 N ATOM 351 CZ ARG A 25 -6.181 7.781 -4.978 1.00 0.00 C ATOM 352 NH1 ARG A 25 -6.056 7.922 -6.286 1.00 0.00 N ATOM 353 NH2 ARG A 25 -7.169 8.390 -4.352 1.00 0.00 N ATOM 0 H ARG A 25 -4.972 5.647 -1.163 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.620 4.750 -3.398 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.823 4.992 -2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.166 3.338 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.659 4.215 -5.207 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.390 4.490 -5.200 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.284 6.533 -4.371 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.112 6.508 -5.915 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.435 7.016 -3.268 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.291 7.460 -6.778 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.725 8.492 -6.804 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.269 8.293 -3.342 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.833 8.958 -4.878 1.00 0.00 H new ATOM 367 N ALA A 26 -5.719 2.788 -0.909 1.00 0.00 N ATOM 368 CA ALA A 26 -6.049 1.560 -0.202 1.00 0.00 C ATOM 369 C ALA A 26 -7.346 1.718 0.591 1.00 0.00 C ATOM 370 O ALA A 26 -8.003 0.729 0.910 1.00 0.00 O ATOM 371 CB ALA A 26 -4.905 1.150 0.716 1.00 0.00 C ATOM 0 H ALA A 26 -4.973 3.333 -0.476 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.199 0.772 -0.940 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.169 0.230 1.237 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.004 0.987 0.124 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.722 1.940 1.445 1.00 0.00 H new ATOM 377 N ALA A 27 -7.730 2.964 0.892 1.00 0.00 N ATOM 378 CA ALA A 27 -8.960 3.217 1.628 1.00 0.00 C ATOM 379 C ALA A 27 -10.165 2.703 0.854 1.00 0.00 C ATOM 380 O ALA A 27 -11.125 2.208 1.444 1.00 0.00 O ATOM 381 CB ALA A 27 -9.106 4.702 1.939 1.00 0.00 C ATOM 0 H ALA A 27 -7.207 3.802 0.637 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.910 2.677 2.574 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.032 4.869 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.260 5.032 2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.130 5.268 1.008 1.00 0.00 H new ATOM 387 N ARG A 28 -10.098 2.793 -0.472 1.00 0.00 N ATOM 388 CA ARG A 28 -11.185 2.298 -1.315 1.00 0.00 C ATOM 389 C ARG A 28 -11.052 0.794 -1.555 1.00 0.00 C ATOM 390 O ARG A 28 -11.993 0.141 -2.014 1.00 0.00 O ATOM 391 CB ARG A 28 -11.234 3.038 -2.651 1.00 0.00 C ATOM 392 CG ARG A 28 -9.931 3.007 -3.435 1.00 0.00 C ATOM 393 CD ARG A 28 -10.078 3.735 -4.756 1.00 0.00 C ATOM 394 NE ARG A 28 -10.740 5.027 -4.573 1.00 0.00 N ATOM 395 CZ ARG A 28 -11.656 5.533 -5.391 1.00 0.00 C ATOM 396 NH1 ARG A 28 -11.998 4.903 -6.500 1.00 0.00 N ATOM 397 NH2 ARG A 28 -12.227 6.685 -5.100 1.00 0.00 N ATOM 0 H ARG A 28 -9.313 3.199 -0.982 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.118 2.486 -0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -12.023 2.603 -3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.509 4.077 -2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.137 3.468 -2.847 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.635 1.974 -3.616 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.095 3.886 -5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.653 3.123 -5.450 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.479 5.580 -3.757 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.557 4.015 -6.739 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.703 5.305 -7.118 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.965 7.184 -4.250 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.931 7.078 -5.725 1.00 0.00 H new ATOM 411 N GLU A 29 -9.887 0.244 -1.226 1.00 0.00 N ATOM 412 CA GLU A 29 -9.639 -1.180 -1.396 1.00 0.00 C ATOM 413 C GLU A 29 -9.858 -1.919 -0.085 1.00 0.00 C ATOM 414 O GLU A 29 -10.427 -3.008 -0.069 1.00 0.00 O ATOM 415 CB GLU A 29 -8.218 -1.415 -1.909 1.00 0.00 C ATOM 416 CG GLU A 29 -8.155 -1.724 -3.396 1.00 0.00 C ATOM 417 CD GLU A 29 -7.263 -2.907 -3.706 1.00 0.00 C ATOM 418 OE1 GLU A 29 -6.046 -2.699 -3.897 1.00 0.00 O ATOM 419 OE2 GLU A 29 -7.781 -4.043 -3.755 1.00 0.00 O ATOM 0 H GLU A 29 -9.100 0.765 -0.840 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.343 -1.568 -2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.615 -0.531 -1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.772 -2.241 -1.355 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.161 -1.925 -3.765 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.789 -0.847 -3.931 1.00 0.00 H new ATOM 426 N GLN A 30 -9.419 -1.305 1.011 1.00 0.00 N ATOM 427 CA GLN A 30 -9.569 -1.880 2.344 1.00 0.00 C ATOM 428 C GLN A 30 -11.016 -2.279 2.610 1.00 0.00 C ATOM 429 O GLN A 30 -11.281 -3.300 3.244 1.00 0.00 O ATOM 430 CB GLN A 30 -9.099 -0.875 3.395 1.00 0.00 C ATOM 431 CG GLN A 30 -7.711 -1.169 3.935 1.00 0.00 C ATOM 432 CD GLN A 30 -7.645 -1.096 5.445 1.00 0.00 C ATOM 433 OE1 GLN A 30 -7.299 -2.067 6.111 1.00 0.00 O ATOM 434 NE2 GLN A 30 -7.974 0.061 5.996 1.00 0.00 N ATOM 0 H GLN A 30 -8.951 -0.399 1.000 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.956 -2.779 2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -9.107 0.124 2.960 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.808 -0.868 4.223 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.402 -2.162 3.609 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.002 -0.459 3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.256 0.844 5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.945 0.170 7.010 1.00 0.00 H new ATOM 443 N ALA A 31 -11.942 -1.473 2.103 1.00 0.00 N ATOM 444 CA ALA A 31 -13.370 -1.739 2.265 1.00 0.00 C ATOM 445 C ALA A 31 -13.871 -2.696 1.188 1.00 0.00 C ATOM 446 O ALA A 31 -14.751 -3.526 1.431 1.00 0.00 O ATOM 447 CB ALA A 31 -14.159 -0.437 2.239 1.00 0.00 C ATOM 0 H ALA A 31 -11.730 -0.627 1.574 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.521 -2.215 3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.221 -0.652 2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.824 0.208 3.051 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.998 0.067 1.286 1.00 0.00 H new ATOM 453 N THR A 32 -13.286 -2.581 0.003 1.00 0.00 N ATOM 454 CA THR A 32 -13.640 -3.430 -1.132 1.00 0.00 C ATOM 455 C THR A 32 -13.096 -4.839 -0.938 1.00 0.00 C ATOM 456 O THR A 32 -13.830 -5.818 -1.072 1.00 0.00 O ATOM 457 CB THR A 32 -13.106 -2.826 -2.438 1.00 0.00 C ATOM 458 OG1 THR A 32 -13.597 -1.510 -2.616 1.00 0.00 O ATOM 459 CG2 THR A 32 -13.486 -3.616 -3.669 1.00 0.00 C ATOM 0 H THR A 32 -12.555 -1.900 -0.200 1.00 0.00 H new ATOM 0 HA THR A 32 -14.727 -3.487 -1.193 1.00 0.00 H new ATOM 0 HB THR A 32 -12.021 -2.841 -2.336 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.844 -0.887 -2.685 1.00 0.00 H new ATOM 0 HG21 THR A 32 -13.075 -3.131 -4.554 1.00 0.00 H new ATOM 0 HG22 THR A 32 -13.086 -4.627 -3.590 1.00 0.00 H new ATOM 0 HG23 THR A 32 -14.572 -3.661 -3.752 1.00 0.00 H new ATOM 467 N THR A 33 -11.813 -4.943 -0.598 1.00 0.00 N ATOM 468 CA THR A 33 -11.195 -6.246 -0.365 1.00 0.00 C ATOM 469 C THR A 33 -11.865 -6.943 0.812 1.00 0.00 C ATOM 470 O THR A 33 -12.155 -8.134 0.745 1.00 0.00 O ATOM 471 CB THR A 33 -9.685 -6.115 -0.123 1.00 0.00 C ATOM 472 OG1 THR A 33 -9.066 -7.390 -0.159 1.00 0.00 O ATOM 473 CG2 THR A 33 -9.325 -5.467 1.200 1.00 0.00 C ATOM 0 H THR A 33 -11.186 -4.148 -0.479 1.00 0.00 H new ATOM 0 HA THR A 33 -11.336 -6.850 -1.261 1.00 0.00 H new ATOM 0 HB THR A 33 -9.325 -5.468 -0.923 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.103 -7.291 -0.005 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.241 -5.411 1.295 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.745 -4.462 1.239 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.731 -6.061 2.019 1.00 0.00 H new ATOM 481 N ASN A 34 -12.148 -6.186 1.878 1.00 0.00 N ATOM 482 CA ASN A 34 -12.822 -6.734 3.047 1.00 0.00 C ATOM 483 C ASN A 34 -14.105 -7.429 2.605 1.00 0.00 C ATOM 484 O ASN A 34 -14.330 -8.602 2.913 1.00 0.00 O ATOM 485 CB ASN A 34 -13.128 -5.616 4.041 1.00 0.00 C ATOM 486 CG ASN A 34 -12.629 -5.924 5.437 1.00 0.00 C ATOM 487 OD1 ASN A 34 -13.204 -6.739 6.152 1.00 0.00 O ATOM 488 ND2 ASN A 34 -11.547 -5.268 5.832 1.00 0.00 N ATOM 0 H ASN A 34 -11.919 -5.195 1.950 1.00 0.00 H new ATOM 0 HA ASN A 34 -12.176 -7.461 3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -12.671 -4.690 3.692 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -14.205 -5.448 4.073 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.162 -5.433 6.762 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.099 -4.599 5.206 1.00 0.00 H new ATOM 495 N ALA A 35 -14.923 -6.706 1.835 1.00 0.00 N ATOM 496 CA ALA A 35 -16.155 -7.259 1.304 1.00 0.00 C ATOM 497 C ALA A 35 -15.836 -8.413 0.363 1.00 0.00 C ATOM 498 O ALA A 35 -16.495 -9.444 0.392 1.00 0.00 O ATOM 499 CB ALA A 35 -16.971 -6.183 0.598 1.00 0.00 C ATOM 0 H ALA A 35 -14.747 -5.737 1.570 1.00 0.00 H new ATOM 0 HA ALA A 35 -16.758 -7.639 2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.890 -6.621 0.208 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -17.218 -5.391 1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -16.390 -5.767 -0.225 1.00 0.00 H new ATOM 505 N ARG A 36 -14.794 -8.243 -0.443 1.00 0.00 N ATOM 506 CA ARG A 36 -14.359 -9.286 -1.362 1.00 0.00 C ATOM 507 C ARG A 36 -13.941 -10.539 -0.590 1.00 0.00 C ATOM 508 O ARG A 36 -14.139 -11.660 -1.045 1.00 0.00 O ATOM 509 CB ARG A 36 -13.187 -8.775 -2.201 1.00 0.00 C ATOM 510 CG ARG A 36 -13.596 -8.070 -3.486 1.00 0.00 C ATOM 511 CD ARG A 36 -13.233 -8.890 -4.718 1.00 0.00 C ATOM 512 NE ARG A 36 -14.419 -9.354 -5.449 1.00 0.00 N ATOM 513 CZ ARG A 36 -14.936 -8.760 -6.518 1.00 0.00 C ATOM 514 NH1 ARG A 36 -14.448 -7.616 -6.956 1.00 0.00 N ATOM 515 NH2 ARG A 36 -15.961 -9.313 -7.138 1.00 0.00 N ATOM 0 H ARG A 36 -14.235 -7.391 -0.478 1.00 0.00 H new ATOM 0 HA ARG A 36 -15.189 -9.545 -2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -12.595 -8.088 -1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.541 -9.616 -2.452 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -14.670 -7.886 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.107 -7.097 -3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.612 -8.288 -5.382 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.636 -9.750 -4.416 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.881 -10.197 -5.109 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.664 -7.177 -6.472 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.854 -7.170 -7.778 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.351 -10.191 -6.795 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.363 -8.862 -7.960 1.00 0.00 H new ATOM 529 N ILE A 37 -13.364 -10.344 0.586 1.00 0.00 N ATOM 530 CA ILE A 37 -12.935 -11.466 1.415 1.00 0.00 C ATOM 531 C ILE A 37 -14.141 -12.252 1.927 1.00 0.00 C ATOM 532 O ILE A 37 -14.131 -13.483 1.936 1.00 0.00 O ATOM 533 CB ILE A 37 -12.072 -10.998 2.608 1.00 0.00 C ATOM 534 CG1 ILE A 37 -10.772 -10.357 2.107 1.00 0.00 C ATOM 535 CG2 ILE A 37 -11.768 -12.161 3.546 1.00 0.00 C ATOM 536 CD1 ILE A 37 -9.716 -11.356 1.687 1.00 0.00 C ATOM 0 H ILE A 37 -13.182 -9.425 0.989 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.324 -12.115 0.787 1.00 0.00 H new ATOM 0 HB ILE A 37 -12.636 -10.251 3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.001 -9.709 1.261 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.365 -9.722 2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -11.159 -11.808 4.378 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.702 -12.573 3.929 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.225 -12.935 3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.828 -10.825 1.345 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.456 -11.989 2.535 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.102 -11.975 0.877 1.00 0.00 H new ATOM 548 N LEU A 38 -15.182 -11.532 2.344 1.00 0.00 N ATOM 549 CA LEU A 38 -16.403 -12.164 2.849 1.00 0.00 C ATOM 550 C LEU A 38 -17.431 -12.402 1.731 1.00 0.00 C ATOM 551 O LEU A 38 -18.427 -13.094 1.943 1.00 0.00 O ATOM 552 CB LEU A 38 -17.020 -11.307 3.963 1.00 0.00 C ATOM 553 CG LEU A 38 -17.689 -10.011 3.498 1.00 0.00 C ATOM 554 CD1 LEU A 38 -19.202 -10.154 3.518 1.00 0.00 C ATOM 555 CD2 LEU A 38 -17.256 -8.845 4.372 1.00 0.00 C ATOM 0 H LEU A 38 -15.206 -10.512 2.343 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.127 -13.138 3.253 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -17.759 -11.908 4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -16.239 -11.056 4.680 1.00 0.00 H new ATOM 0 HG LEU A 38 -17.375 -9.812 2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -19.660 -9.223 3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -19.500 -10.964 2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -19.533 -10.378 4.532 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -17.741 -7.932 4.027 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.542 -9.039 5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.174 -8.726 4.311 1.00 0.00 H new ATOM 567 N ALA A 39 -17.192 -11.823 0.549 1.00 0.00 N ATOM 568 CA ALA A 39 -18.097 -11.968 -0.587 1.00 0.00 C ATOM 569 C ALA A 39 -17.374 -11.626 -1.891 1.00 0.00 C ATOM 570 O ALA A 39 -17.750 -10.697 -2.607 1.00 0.00 O ATOM 571 CB ALA A 39 -19.321 -11.082 -0.396 1.00 0.00 C ATOM 0 H ALA A 39 -16.372 -11.247 0.358 1.00 0.00 H new ATOM 0 HA ALA A 39 -18.428 -13.005 -0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.990 -11.197 -1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.842 -11.373 0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -19.008 -10.041 -0.319 1.00 0.00 H new ATOM 577 N ARG A 40 -16.304 -12.365 -2.162 1.00 0.00 N ATOM 578 CA ARG A 40 -15.474 -12.142 -3.341 1.00 0.00 C ATOM 579 C ARG A 40 -16.268 -12.121 -4.639 1.00 0.00 C ATOM 580 O ARG A 40 -16.289 -11.103 -5.333 1.00 0.00 O ATOM 581 CB ARG A 40 -14.364 -13.193 -3.416 1.00 0.00 C ATOM 582 CG ARG A 40 -13.070 -12.657 -4.007 1.00 0.00 C ATOM 583 CD ARG A 40 -12.770 -13.282 -5.359 1.00 0.00 C ATOM 584 NE ARG A 40 -11.594 -14.152 -5.302 1.00 0.00 N ATOM 585 CZ ARG A 40 -11.299 -15.075 -6.207 1.00 0.00 C ATOM 586 NH1 ARG A 40 -12.078 -15.262 -7.256 1.00 0.00 N ATOM 587 NH2 ARG A 40 -10.217 -15.812 -6.058 1.00 0.00 N ATOM 0 H ARG A 40 -15.988 -13.134 -1.572 1.00 0.00 H new ATOM 0 HA ARG A 40 -15.035 -11.151 -3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -14.167 -13.576 -2.415 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.709 -14.034 -4.017 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -13.139 -11.574 -4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.246 -12.858 -3.322 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.633 -13.857 -5.694 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -12.606 -12.496 -6.096 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.958 -14.041 -4.512 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -12.916 -14.694 -7.376 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.842 -15.975 -7.946 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.611 -15.671 -5.250 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.985 -16.524 -6.751 1.00 0.00 H new