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 K(o=-2,f=-2.5) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 74:sc= 0.87 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 17.285 3.148 2.673 1.00 0.00 N ATOM 88 CA ASP A 9 17.105 4.241 3.628 1.00 0.00 C ATOM 89 C ASP A 9 17.019 5.582 2.901 1.00 0.00 C ATOM 90 O ASP A 9 16.090 6.358 3.125 1.00 0.00 O ATOM 91 CB ASP A 9 18.253 4.257 4.642 1.00 0.00 C ATOM 92 CG ASP A 9 17.815 4.744 6.008 1.00 0.00 C ATOM 93 OD1 ASP A 9 16.770 4.271 6.503 1.00 0.00 O ATOM 94 OD2 ASP A 9 18.519 5.598 6.582 1.00 0.00 O ATOM 0 HA ASP A 9 16.169 4.080 4.163 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.666 3.253 4.733 1.00 0.00 H new ATOM 0 HB3 ASP A 9 19.052 4.898 4.271 1.00 0.00 H new ATOM 99 N VAL A 10 17.984 5.844 2.015 1.00 0.00 N ATOM 100 CA VAL A 10 17.999 7.084 1.242 1.00 0.00 C ATOM 101 C VAL A 10 16.627 7.337 0.606 1.00 0.00 C ATOM 102 O VAL A 10 16.053 8.415 0.770 1.00 0.00 O ATOM 103 CB VAL A 10 19.090 7.069 0.145 1.00 0.00 C ATOM 104 CG1 VAL A 10 19.062 8.358 -0.662 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.466 6.858 0.759 1.00 0.00 C ATOM 0 H VAL A 10 18.762 5.215 1.817 1.00 0.00 H new ATOM 0 HA VAL A 10 18.232 7.892 1.935 1.00 0.00 H new ATOM 0 HB VAL A 10 18.881 6.238 -0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 10 19.837 8.325 -1.427 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.087 8.468 -1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.241 9.205 -0.000 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.219 6.851 -0.029 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.680 7.666 1.458 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.486 5.906 1.289 1.00 0.00 H new ATOM 115 N PRO A 11 16.064 6.338 -0.112 1.00 0.00 N ATOM 116 CA PRO A 11 14.751 6.467 -0.739 1.00 0.00 C ATOM 117 C PRO A 11 13.609 6.190 0.222 1.00 0.00 C ATOM 118 O PRO A 11 12.658 5.474 -0.104 1.00 0.00 O ATOM 119 CB PRO A 11 14.800 5.425 -1.845 1.00 0.00 C ATOM 120 CG PRO A 11 15.690 4.350 -1.322 1.00 0.00 C ATOM 121 CD PRO A 11 16.649 5.004 -0.355 1.00 0.00 C ATOM 0 HA PRO A 11 14.562 7.480 -1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.805 5.040 -2.069 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.193 5.848 -2.769 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.107 3.575 -0.823 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.232 3.867 -2.136 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.735 4.432 0.569 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.651 5.079 -0.777 1.00 0.00 H new ATOM 129 N ILE A 12 13.691 6.789 1.400 1.00 0.00 N ATOM 130 CA ILE A 12 12.656 6.631 2.396 1.00 0.00 C ATOM 131 C ILE A 12 11.350 7.252 1.901 1.00 0.00 C ATOM 132 O ILE A 12 10.261 6.828 2.290 1.00 0.00 O ATOM 133 CB ILE A 12 13.088 7.240 3.755 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.545 6.125 4.702 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.973 8.075 4.381 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.717 5.993 5.965 1.00 0.00 C ATOM 0 H ILE A 12 14.466 7.388 1.685 1.00 0.00 H new ATOM 0 HA ILE A 12 12.491 5.566 2.556 1.00 0.00 H new ATOM 0 HB ILE A 12 13.925 7.915 3.577 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.519 5.177 4.165 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.583 6.305 4.981 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.315 8.484 5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.708 8.891 3.709 1.00 0.00 H new ATOM 0 HG23 ILE A 12 11.099 7.446 4.550 1.00 0.00 H new ATOM 0 HD11 ILE A 12 13.111 5.180 6.575 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.762 6.925 6.529 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.682 5.779 5.700 1.00 0.00 H new ATOM 148 N GLY A 13 11.466 8.233 1.004 1.00 0.00 N ATOM 149 CA GLY A 13 10.288 8.867 0.443 1.00 0.00 C ATOM 150 C GLY A 13 9.515 7.912 -0.438 1.00 0.00 C ATOM 151 O GLY A 13 8.284 7.929 -0.452 1.00 0.00 O ATOM 0 H GLY A 13 12.354 8.597 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.646 9.222 1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.585 9.741 -0.137 1.00 0.00 H new ATOM 155 N LEU A 14 10.244 7.052 -1.152 1.00 0.00 N ATOM 156 CA LEU A 14 9.623 6.057 -2.027 1.00 0.00 C ATOM 157 C LEU A 14 8.674 5.172 -1.227 1.00 0.00 C ATOM 158 O LEU A 14 7.611 4.778 -1.711 1.00 0.00 O ATOM 159 CB LEU A 14 10.690 5.192 -2.713 1.00 0.00 C ATOM 160 CG LEU A 14 11.862 5.954 -3.343 1.00 0.00 C ATOM 161 CD1 LEU A 14 12.627 5.051 -4.294 1.00 0.00 C ATOM 162 CD2 LEU A 14 11.376 7.195 -4.071 1.00 0.00 C ATOM 0 H LEU A 14 11.264 7.025 -1.141 1.00 0.00 H new ATOM 0 HA LEU A 14 9.058 6.585 -2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.089 4.491 -1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.206 4.600 -3.490 1.00 0.00 H new ATOM 0 HG LEU A 14 12.531 6.270 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.456 5.605 -4.734 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.015 4.192 -3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.960 4.707 -5.085 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.227 7.717 -4.508 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.683 6.905 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.869 7.855 -3.367 1.00 0.00 H new ATOM 174 N LEU A 15 9.063 4.881 0.010 1.00 0.00 N ATOM 175 CA LEU A 15 8.247 4.057 0.898 1.00 0.00 C ATOM 176 C LEU A 15 7.230 4.909 1.657 1.00 0.00 C ATOM 177 O LEU A 15 6.147 4.432 2.001 1.00 0.00 O ATOM 178 CB LEU A 15 9.135 3.269 1.871 1.00 0.00 C ATOM 179 CG LEU A 15 9.467 3.981 3.185 1.00 0.00 C ATOM 180 CD1 LEU A 15 8.512 3.545 4.284 1.00 0.00 C ATOM 181 CD2 LEU A 15 10.905 3.707 3.593 1.00 0.00 C ATOM 0 H LEU A 15 9.939 5.203 0.422 1.00 0.00 H new ATOM 0 HA LEU A 15 7.694 3.344 0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.641 2.326 2.104 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.069 3.023 1.365 1.00 0.00 H new ATOM 0 HG LEU A 15 9.351 5.054 3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.763 4.061 5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.490 3.792 3.997 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.597 2.469 4.434 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.122 4.222 4.529 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.047 2.635 3.727 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.579 4.068 2.816 1.00 0.00 H new ATOM 193 N GLN A 16 7.570 6.178 1.892 1.00 0.00 N ATOM 194 CA GLN A 16 6.677 7.090 2.580 1.00 0.00 C ATOM 195 C GLN A 16 5.460 7.357 1.709 1.00 0.00 C ATOM 196 O GLN A 16 4.334 7.422 2.196 1.00 0.00 O ATOM 197 CB GLN A 16 7.394 8.401 2.920 1.00 0.00 C ATOM 198 CG GLN A 16 8.285 8.313 4.155 1.00 0.00 C ATOM 199 CD GLN A 16 7.618 7.608 5.323 1.00 0.00 C ATOM 200 OE1 GLN A 16 6.548 8.006 5.776 1.00 0.00 O ATOM 201 NE2 GLN A 16 8.248 6.551 5.816 1.00 0.00 N ATOM 0 H GLN A 16 8.460 6.590 1.613 1.00 0.00 H new ATOM 0 HA GLN A 16 6.356 6.634 3.516 1.00 0.00 H new ATOM 0 HB2 GLN A 16 8.001 8.704 2.067 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.649 9.182 3.075 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.203 7.785 3.896 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.571 9.319 4.461 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.135 6.252 5.412 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.845 6.037 6.600 1.00 0.00 H new ATOM 210 N ILE A 17 5.690 7.479 0.404 1.00 0.00 N ATOM 211 CA ILE A 17 4.594 7.708 -0.535 1.00 0.00 C ATOM 212 C ILE A 17 3.611 6.545 -0.504 1.00 0.00 C ATOM 213 O ILE A 17 2.392 6.747 -0.542 1.00 0.00 O ATOM 214 CB ILE A 17 5.106 7.923 -1.976 1.00 0.00 C ATOM 215 CG1 ILE A 17 5.965 9.188 -2.046 1.00 0.00 C ATOM 216 CG2 ILE A 17 3.939 8.009 -2.954 1.00 0.00 C ATOM 217 CD1 ILE A 17 6.085 9.770 -3.438 1.00 0.00 C ATOM 0 H ILE A 17 6.614 7.424 -0.024 1.00 0.00 H new ATOM 0 HA ILE A 17 4.085 8.619 -0.220 1.00 0.00 H new ATOM 0 HB ILE A 17 5.721 7.069 -2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.540 9.941 -1.383 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.963 8.960 -1.671 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.321 8.161 -3.964 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.365 7.083 -2.918 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.296 8.845 -2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.708 10.664 -3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.539 9.034 -4.102 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.094 10.032 -3.810 1.00 0.00 H new ATOM 229 N LEU A 18 4.147 5.329 -0.399 1.00 0.00 N ATOM 230 CA LEU A 18 3.316 4.131 -0.331 1.00 0.00 C ATOM 231 C LEU A 18 2.456 4.117 0.937 1.00 0.00 C ATOM 232 O LEU A 18 1.551 3.294 1.065 1.00 0.00 O ATOM 233 CB LEU A 18 4.188 2.872 -0.395 1.00 0.00 C ATOM 234 CG LEU A 18 4.956 2.671 -1.703 1.00 0.00 C ATOM 235 CD1 LEU A 18 5.727 1.364 -1.670 1.00 0.00 C ATOM 236 CD2 LEU A 18 4.006 2.695 -2.890 1.00 0.00 C ATOM 0 H LEU A 18 5.150 5.150 -0.359 1.00 0.00 H new ATOM 0 HA LEU A 18 2.645 4.142 -1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.904 2.905 0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.553 2.002 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 18 5.666 3.490 -1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.268 1.237 -2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.436 1.380 -0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.032 0.535 -1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.571 2.550 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.272 1.896 -2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.493 3.656 -2.926 1.00 0.00 H new ATOM 248 N LEU A 19 2.722 5.043 1.860 1.00 0.00 N ATOM 249 CA LEU A 19 1.941 5.138 3.090 1.00 0.00 C ATOM 250 C LEU A 19 1.373 6.552 3.271 1.00 0.00 C ATOM 251 O LEU A 19 0.722 6.843 4.277 1.00 0.00 O ATOM 252 CB LEU A 19 2.779 4.718 4.306 1.00 0.00 C ATOM 253 CG LEU A 19 3.838 5.723 4.760 1.00 0.00 C ATOM 254 CD1 LEU A 19 3.378 6.468 6.002 1.00 0.00 C ATOM 255 CD2 LEU A 19 5.157 5.017 5.028 1.00 0.00 C ATOM 0 H LEU A 19 3.468 5.733 1.778 1.00 0.00 H new ATOM 0 HA LEU A 19 1.101 4.449 3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.104 4.527 5.141 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.275 3.775 4.074 1.00 0.00 H new ATOM 0 HG LEU A 19 3.984 6.448 3.960 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.147 7.177 6.307 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.455 7.005 5.783 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.201 5.756 6.808 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.901 5.746 5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.018 4.270 5.810 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.500 4.528 4.116 1.00 0.00 H new ATOM 267 N GLU A 20 1.614 7.423 2.286 1.00 0.00 N ATOM 268 CA GLU A 20 1.125 8.789 2.328 1.00 0.00 C ATOM 269 C GLU A 20 -0.033 8.980 1.362 1.00 0.00 C ATOM 270 O GLU A 20 -1.122 9.396 1.760 1.00 0.00 O ATOM 271 CB GLU A 20 2.256 9.757 1.989 1.00 0.00 C ATOM 272 CG GLU A 20 3.133 10.103 3.178 1.00 0.00 C ATOM 273 CD GLU A 20 3.165 11.588 3.474 1.00 0.00 C ATOM 274 OE1 GLU A 20 2.296 12.056 4.239 1.00 0.00 O ATOM 275 OE2 GLU A 20 4.055 12.282 2.939 1.00 0.00 O ATOM 0 H GLU A 20 2.149 7.196 1.448 1.00 0.00 H new ATOM 0 HA GLU A 20 0.766 8.995 3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.875 9.320 1.206 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.829 10.674 1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.771 9.570 4.057 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.148 9.753 2.989 1.00 0.00 H new ATOM 282 N GLN A 21 0.195 8.654 0.091 1.00 0.00 N ATOM 283 CA GLN A 21 -0.854 8.786 -0.911 1.00 0.00 C ATOM 284 C GLN A 21 -1.588 7.468 -1.122 1.00 0.00 C ATOM 285 O GLN A 21 -2.571 7.404 -1.865 1.00 0.00 O ATOM 286 CB GLN A 21 -0.284 9.324 -2.230 1.00 0.00 C ATOM 287 CG GLN A 21 0.470 8.287 -3.052 1.00 0.00 C ATOM 288 CD GLN A 21 0.215 8.425 -4.541 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.870 8.118 -5.028 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.216 8.892 -5.275 1.00 0.00 N ATOM 0 H GLN A 21 1.084 8.302 -0.263 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.582 9.508 -0.541 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.102 9.723 -2.830 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.386 10.155 -2.011 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.539 8.383 -2.860 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.177 7.289 -2.728 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.102 9.136 -4.833 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.100 9.007 -6.282 1.00 0.00 H new ATOM 299 N ALA A 22 -1.136 6.430 -0.426 1.00 0.00 N ATOM 300 CA ALA A 22 -1.781 5.130 -0.504 1.00 0.00 C ATOM 301 C ALA A 22 -2.966 5.075 0.458 1.00 0.00 C ATOM 302 O ALA A 22 -3.858 4.244 0.303 1.00 0.00 O ATOM 303 CB ALA A 22 -0.790 4.017 -0.202 1.00 0.00 C ATOM 0 H ALA A 22 -0.328 6.466 0.196 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.149 4.984 -1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.295 3.053 -0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.025 4.049 -0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.388 4.150 0.803 1.00 0.00 H new ATOM 309 N ARG A 23 -2.980 5.984 1.443 1.00 0.00 N ATOM 310 CA ARG A 23 -4.067 6.047 2.416 1.00 0.00 C ATOM 311 C ARG A 23 -5.421 6.107 1.712 1.00 0.00 C ATOM 312 O ARG A 23 -6.218 5.175 1.798 1.00 0.00 O ATOM 313 CB ARG A 23 -3.885 7.265 3.326 1.00 0.00 C ATOM 314 CG ARG A 23 -3.250 6.933 4.665 1.00 0.00 C ATOM 315 CD ARG A 23 -2.153 5.883 4.533 1.00 0.00 C ATOM 316 NE ARG A 23 -2.039 5.062 5.742 1.00 0.00 N ATOM 317 CZ ARG A 23 -1.022 5.095 6.605 1.00 0.00 C ATOM 318 NH1 ARG A 23 0.052 5.830 6.376 1.00 0.00 N ATOM 319 NH2 ARG A 23 -1.071 4.355 7.697 1.00 0.00 N ATOM 0 H ARG A 23 -2.250 6.682 1.583 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.040 5.143 3.025 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.267 8.002 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.857 7.728 3.499 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.833 7.840 5.103 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.017 6.572 5.350 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.364 5.242 3.677 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.200 6.375 4.336 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.800 4.412 5.940 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.116 6.388 5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.817 5.839 7.051 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.882 3.763 7.876 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.297 4.375 8.362 1.00 0.00 H new ATOM 333 N ALA A 24 -5.662 7.206 1.001 1.00 0.00 N ATOM 334 CA ALA A 24 -6.914 7.390 0.264 1.00 0.00 C ATOM 335 C ALA A 24 -7.022 6.450 -0.941 1.00 0.00 C ATOM 336 O ALA A 24 -8.087 6.346 -1.555 1.00 0.00 O ATOM 337 CB ALA A 24 -7.060 8.843 -0.167 1.00 0.00 C ATOM 0 H ALA A 24 -5.008 7.984 0.918 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.732 7.134 0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.994 8.968 -0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.067 9.485 0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.224 9.118 -0.810 1.00 0.00 H new ATOM 343 N ARG A 25 -5.931 5.758 -1.268 1.00 0.00 N ATOM 344 CA ARG A 25 -5.915 4.821 -2.376 1.00 0.00 C ATOM 345 C ARG A 25 -6.322 3.439 -1.886 1.00 0.00 C ATOM 346 O ARG A 25 -7.214 2.806 -2.444 1.00 0.00 O ATOM 347 CB ARG A 25 -4.519 4.794 -2.996 1.00 0.00 C ATOM 348 CG ARG A 25 -4.476 5.283 -4.433 1.00 0.00 C ATOM 349 CD ARG A 25 -4.237 6.783 -4.494 1.00 0.00 C ATOM 350 NE ARG A 25 -5.338 7.532 -3.872 1.00 0.00 N ATOM 351 CZ ARG A 25 -6.163 8.350 -4.522 1.00 0.00 C ATOM 352 NH1 ARG A 25 -6.038 8.556 -5.820 1.00 0.00 N ATOM 353 NH2 ARG A 25 -7.122 8.966 -3.859 1.00 0.00 N ATOM 0 H ARG A 25 -5.043 5.834 -0.773 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.628 5.135 -3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.852 5.410 -2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.134 3.775 -2.957 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.685 4.763 -4.974 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.415 5.041 -4.931 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.301 7.024 -3.989 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.127 7.093 -5.533 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.480 7.417 -2.869 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.300 8.085 -6.342 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.680 9.186 -6.300 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.227 8.814 -2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.758 9.594 -4.349 1.00 0.00 H new ATOM 367 N ALA A 26 -5.683 3.003 -0.811 1.00 0.00 N ATOM 368 CA ALA A 26 -5.986 1.719 -0.200 1.00 0.00 C ATOM 369 C ALA A 26 -7.282 1.798 0.604 1.00 0.00 C ATOM 370 O ALA A 26 -7.882 0.772 0.914 1.00 0.00 O ATOM 371 CB ALA A 26 -4.829 1.266 0.681 1.00 0.00 C ATOM 0 H ALA A 26 -4.944 3.526 -0.340 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.124 0.982 -0.991 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.070 0.303 1.132 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.928 1.168 0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.660 2.002 1.467 1.00 0.00 H new ATOM 377 N ALA A 27 -7.731 3.018 0.923 1.00 0.00 N ATOM 378 CA ALA A 27 -8.966 3.193 1.667 1.00 0.00 C ATOM 379 C ALA A 27 -10.142 2.628 0.889 1.00 0.00 C ATOM 380 O ALA A 27 -11.049 2.029 1.467 1.00 0.00 O ATOM 381 CB ALA A 27 -9.190 4.662 2.005 1.00 0.00 C ATOM 0 H ALA A 27 -7.256 3.886 0.676 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.883 2.642 2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.121 4.769 2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.360 5.027 2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.249 5.242 1.084 1.00 0.00 H new ATOM 387 N ARG A 28 -10.105 2.785 -0.431 1.00 0.00 N ATOM 388 CA ARG A 28 -11.166 2.245 -1.279 1.00 0.00 C ATOM 389 C ARG A 28 -10.979 0.746 -1.492 1.00 0.00 C ATOM 390 O ARG A 28 -11.908 0.037 -1.882 1.00 0.00 O ATOM 391 CB ARG A 28 -11.185 2.942 -2.634 1.00 0.00 C ATOM 392 CG ARG A 28 -9.990 2.590 -3.502 1.00 0.00 C ATOM 393 CD ARG A 28 -9.593 3.745 -4.391 1.00 0.00 C ATOM 394 NE ARG A 28 -9.446 4.964 -3.606 1.00 0.00 N ATOM 395 CZ ARG A 28 -10.073 6.107 -3.848 1.00 0.00 C ATOM 396 NH1 ARG A 28 -10.887 6.237 -4.881 1.00 0.00 N ATOM 397 NH2 ARG A 28 -9.881 7.124 -3.041 1.00 0.00 N ATOM 0 H ARG A 28 -9.364 3.274 -0.932 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.114 2.422 -0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -12.101 2.674 -3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.210 4.021 -2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.148 2.311 -2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.228 1.722 -4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.656 3.516 -4.898 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.346 3.892 -5.165 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.811 4.936 -2.808 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.043 5.449 -5.510 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.360 7.125 -5.049 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.256 7.029 -2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.356 8.010 -3.214 1.00 0.00 H new ATOM 411 N GLU A 29 -9.767 0.278 -1.238 1.00 0.00 N ATOM 412 CA GLU A 29 -9.434 -1.125 -1.409 1.00 0.00 C ATOM 413 C GLU A 29 -9.622 -1.894 -0.113 1.00 0.00 C ATOM 414 O GLU A 29 -10.134 -3.010 -0.115 1.00 0.00 O ATOM 415 CB GLU A 29 -7.993 -1.248 -1.897 1.00 0.00 C ATOM 416 CG GLU A 29 -7.880 -1.357 -3.408 1.00 0.00 C ATOM 417 CD GLU A 29 -7.097 -2.575 -3.849 1.00 0.00 C ATOM 418 OE1 GLU A 29 -7.713 -3.652 -3.991 1.00 0.00 O ATOM 419 OE2 GLU A 29 -5.871 -2.454 -4.047 1.00 0.00 O ATOM 0 H GLU A 29 -8.993 0.856 -0.910 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.107 -1.557 -2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.426 -0.381 -1.558 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.535 -2.126 -1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.880 -1.396 -3.841 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.399 -0.460 -3.798 1.00 0.00 H new ATOM 426 N GLN A 30 -9.212 -1.283 0.990 1.00 0.00 N ATOM 427 CA GLN A 30 -9.331 -1.892 2.307 1.00 0.00 C ATOM 428 C GLN A 30 -10.760 -2.345 2.585 1.00 0.00 C ATOM 429 O GLN A 30 -10.977 -3.364 3.238 1.00 0.00 O ATOM 430 CB GLN A 30 -8.868 -0.907 3.377 1.00 0.00 C ATOM 431 CG GLN A 30 -7.451 -1.167 3.861 1.00 0.00 C ATOM 432 CD GLN A 30 -7.338 -1.130 5.367 1.00 0.00 C ATOM 433 OE1 GLN A 30 -6.890 -2.084 5.993 1.00 0.00 O ATOM 434 NE2 GLN A 30 -7.745 -0.019 5.959 1.00 0.00 N ATOM 0 H GLN A 30 -8.789 -0.355 0.997 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.694 -2.776 2.331 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.928 0.106 2.979 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.549 -0.957 4.226 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.120 -2.140 3.499 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.781 -0.422 3.431 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.112 0.752 5.400 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.692 0.067 6.974 1.00 0.00 H new ATOM 443 N ALA A 31 -11.726 -1.590 2.070 1.00 0.00 N ATOM 444 CA ALA A 31 -13.138 -1.922 2.247 1.00 0.00 C ATOM 445 C ALA A 31 -13.614 -2.889 1.168 1.00 0.00 C ATOM 446 O ALA A 31 -14.383 -3.815 1.434 1.00 0.00 O ATOM 447 CB ALA A 31 -13.983 -0.654 2.247 1.00 0.00 C ATOM 0 H ALA A 31 -11.558 -0.744 1.526 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.254 -2.417 3.211 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.033 -0.916 2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.665 -0.005 3.063 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.856 -0.132 1.298 1.00 0.00 H new ATOM 453 N THR A 32 -13.132 -2.669 -0.047 1.00 0.00 N ATOM 454 CA THR A 32 -13.481 -3.512 -1.191 1.00 0.00 C ATOM 455 C THR A 32 -12.831 -4.884 -1.068 1.00 0.00 C ATOM 456 O THR A 32 -13.487 -5.908 -1.255 1.00 0.00 O ATOM 457 CB THR A 32 -13.054 -2.833 -2.499 1.00 0.00 C ATOM 458 OG1 THR A 32 -13.565 -1.514 -2.569 1.00 0.00 O ATOM 459 CG2 THR A 32 -13.524 -3.562 -3.739 1.00 0.00 C ATOM 0 H THR A 32 -12.492 -1.907 -0.271 1.00 0.00 H new ATOM 0 HA THR A 32 -14.563 -3.647 -1.203 1.00 0.00 H new ATOM 0 HB THR A 32 -11.964 -2.841 -2.480 1.00 0.00 H new ATOM 0 HG1 THR A 32 -13.066 -0.937 -1.954 1.00 0.00 H new ATOM 0 HG21 THR A 32 -13.186 -3.026 -4.626 1.00 0.00 H new ATOM 0 HG22 THR A 32 -13.112 -4.571 -3.746 1.00 0.00 H new ATOM 0 HG23 THR A 32 -14.613 -3.615 -3.739 1.00 0.00 H new ATOM 467 N THR A 33 -11.545 -4.903 -0.732 1.00 0.00 N ATOM 468 CA THR A 33 -10.823 -6.161 -0.568 1.00 0.00 C ATOM 469 C THR A 33 -11.381 -6.941 0.621 1.00 0.00 C ATOM 470 O THR A 33 -11.578 -8.150 0.528 1.00 0.00 O ATOM 471 CB THR A 33 -9.316 -5.923 -0.408 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.595 -7.113 -0.662 1.00 0.00 O ATOM 473 CG2 THR A 33 -8.907 -5.434 0.968 1.00 0.00 C ATOM 0 H THR A 33 -10.984 -4.067 -0.569 1.00 0.00 H new ATOM 0 HA THR A 33 -10.967 -6.755 -1.471 1.00 0.00 H new ATOM 0 HB THR A 33 -9.081 -5.142 -1.131 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.636 -6.943 -0.557 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.827 -5.291 0.997 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.404 -4.488 1.181 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.195 -6.172 1.717 1.00 0.00 H new ATOM 481 N ASN A 34 -11.680 -6.243 1.725 1.00 0.00 N ATOM 482 CA ASN A 34 -12.257 -6.890 2.893 1.00 0.00 C ATOM 483 C ASN A 34 -13.506 -7.652 2.468 1.00 0.00 C ATOM 484 O ASN A 34 -13.651 -8.845 2.749 1.00 0.00 O ATOM 485 CB ASN A 34 -12.597 -5.849 3.959 1.00 0.00 C ATOM 486 CG ASN A 34 -12.044 -6.206 5.322 1.00 0.00 C ATOM 487 OD1 ASN A 34 -12.545 -7.103 5.995 1.00 0.00 O ATOM 488 ND2 ASN A 34 -11.000 -5.502 5.738 1.00 0.00 N ATOM 0 H ASN A 34 -11.530 -5.239 1.826 1.00 0.00 H new ATOM 0 HA ASN A 34 -11.537 -7.588 3.322 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -12.202 -4.880 3.654 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -13.680 -5.745 4.027 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.583 -5.698 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.614 -4.765 5.148 1.00 0.00 H new ATOM 495 N ALA A 35 -14.385 -6.961 1.739 1.00 0.00 N ATOM 496 CA ALA A 35 -15.593 -7.575 1.223 1.00 0.00 C ATOM 497 C ALA A 35 -15.237 -8.677 0.235 1.00 0.00 C ATOM 498 O ALA A 35 -15.821 -9.751 0.261 1.00 0.00 O ATOM 499 CB ALA A 35 -16.497 -6.532 0.577 1.00 0.00 C ATOM 0 H ALA A 35 -14.276 -5.976 1.497 1.00 0.00 H new ATOM 0 HA ALA A 35 -16.142 -8.020 2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.397 -7.016 0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -16.773 -5.781 1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -15.968 -6.052 -0.246 1.00 0.00 H new ATOM 505 N ARG A 36 -14.250 -8.411 -0.613 1.00 0.00 N ATOM 506 CA ARG A 36 -13.792 -9.391 -1.588 1.00 0.00 C ATOM 507 C ARG A 36 -13.243 -10.635 -0.886 1.00 0.00 C ATOM 508 O ARG A 36 -13.386 -11.752 -1.374 1.00 0.00 O ATOM 509 CB ARG A 36 -12.708 -8.770 -2.467 1.00 0.00 C ATOM 510 CG ARG A 36 -13.242 -7.960 -3.640 1.00 0.00 C ATOM 511 CD ARG A 36 -12.789 -8.525 -4.983 1.00 0.00 C ATOM 512 NE ARG A 36 -13.807 -9.391 -5.600 1.00 0.00 N ATOM 513 CZ ARG A 36 -13.991 -9.530 -6.913 1.00 0.00 C ATOM 514 NH1 ARG A 36 -13.267 -8.847 -7.779 1.00 0.00 N ATOM 515 NH2 ARG A 36 -14.908 -10.362 -7.357 1.00 0.00 N ATOM 0 H ARG A 36 -13.751 -7.522 -0.644 1.00 0.00 H new ATOM 0 HA ARG A 36 -14.637 -9.690 -2.208 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -12.081 -8.125 -1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.068 -9.565 -2.850 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -14.331 -7.944 -3.603 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.905 -6.927 -3.550 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.557 -7.703 -5.660 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.869 -9.093 -4.843 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.416 -9.923 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.552 -8.199 -7.448 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.422 -8.967 -8.780 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.474 -10.897 -6.698 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.053 -10.473 -8.361 1.00 0.00 H new ATOM 529 N ILE A 37 -12.614 -10.431 0.261 1.00 0.00 N ATOM 530 CA ILE A 37 -12.056 -11.541 1.028 1.00 0.00 C ATOM 531 C ILE A 37 -13.171 -12.392 1.634 1.00 0.00 C ATOM 532 O ILE A 37 -13.087 -13.620 1.651 1.00 0.00 O ATOM 533 CB ILE A 37 -11.113 -11.040 2.144 1.00 0.00 C ATOM 534 CG1 ILE A 37 -9.898 -10.336 1.532 1.00 0.00 C ATOM 535 CG2 ILE A 37 -10.670 -12.190 3.040 1.00 0.00 C ATOM 536 CD1 ILE A 37 -8.845 -11.282 1.001 1.00 0.00 C ATOM 0 H ILE A 37 -12.476 -9.512 0.682 1.00 0.00 H new ATOM 0 HA ILE A 37 -11.474 -12.153 0.339 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.659 -10.325 2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.235 -9.691 0.721 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.446 -9.691 2.286 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.007 -11.811 3.818 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -11.544 -12.650 3.501 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.142 -12.933 2.443 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.017 -10.708 0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.478 -11.911 1.812 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.279 -11.910 0.223 1.00 0.00 H new ATOM 548 N LEU A 38 -14.221 -11.729 2.115 1.00 0.00 N ATOM 549 CA LEU A 38 -15.366 -12.423 2.707 1.00 0.00 C ATOM 550 C LEU A 38 -16.436 -12.758 1.655 1.00 0.00 C ATOM 551 O LEU A 38 -17.360 -13.524 1.932 1.00 0.00 O ATOM 552 CB LEU A 38 -15.981 -11.579 3.832 1.00 0.00 C ATOM 553 CG LEU A 38 -16.474 -10.188 3.419 1.00 0.00 C ATOM 554 CD1 LEU A 38 -17.839 -10.275 2.755 1.00 0.00 C ATOM 555 CD2 LEU A 38 -16.531 -9.264 4.623 1.00 0.00 C ATOM 0 H LEU A 38 -14.304 -10.712 2.107 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.000 -13.362 3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -16.819 -12.130 4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.239 -11.463 4.622 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.767 -9.777 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -18.169 -9.276 2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.772 -10.902 1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -18.556 -10.709 3.452 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -16.883 -8.281 4.311 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.215 -9.675 5.365 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -15.536 -9.172 5.058 1.00 0.00 H new ATOM 567 N ALA A 39 -16.316 -12.180 0.452 1.00 0.00 N ATOM 568 CA ALA A 39 -17.275 -12.416 -0.618 1.00 0.00 C ATOM 569 C ALA A 39 -16.664 -12.066 -1.974 1.00 0.00 C ATOM 570 O ALA A 39 -17.158 -11.193 -2.691 1.00 0.00 O ATOM 571 CB ALA A 39 -18.542 -11.609 -0.373 1.00 0.00 C ATOM 0 H ALA A 39 -15.558 -11.544 0.202 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.535 -13.475 -0.628 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.252 -11.793 -1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -18.986 -11.908 0.577 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.297 -10.547 -0.341 1.00 0.00 H new ATOM 577 N ARG A 40 -15.567 -12.741 -2.302 1.00 0.00 N ATOM 578 CA ARG A 40 -14.846 -12.508 -3.554 1.00 0.00 C ATOM 579 C ARG A 40 -15.792 -12.403 -4.743 1.00 0.00 C ATOM 580 O ARG A 40 -15.856 -11.360 -5.395 1.00 0.00 O ATOM 581 CB ARG A 40 -13.812 -13.616 -3.780 1.00 0.00 C ATOM 582 CG ARG A 40 -12.866 -13.345 -4.941 1.00 0.00 C ATOM 583 CD ARG A 40 -11.457 -13.048 -4.454 1.00 0.00 C ATOM 584 NE ARG A 40 -10.759 -14.266 -4.029 1.00 0.00 N ATOM 585 CZ ARG A 40 -9.482 -14.311 -3.664 1.00 0.00 C ATOM 586 NH1 ARG A 40 -8.748 -13.216 -3.651 1.00 0.00 N ATOM 587 NH2 ARG A 40 -8.942 -15.461 -3.308 1.00 0.00 N ATOM 0 H ARG A 40 -15.152 -13.462 -1.712 1.00 0.00 H new ATOM 0 HA ARG A 40 -14.330 -11.552 -3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -13.227 -13.746 -2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.334 -14.556 -3.960 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.848 -14.208 -5.606 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -13.236 -12.502 -5.524 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -10.892 -12.564 -5.251 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -11.501 -12.345 -3.622 1.00 0.00 H new ATOM 0 HE ARG A 40 -11.289 -15.137 -4.012 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.159 -12.323 -3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.769 -13.262 -3.369 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.504 -16.312 -3.314 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.962 -15.499 -3.027 1.00 0.00 H new