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= -1.77 K(o=-1.8,f=-3.9!) USER MOD Single : A 21 GLN : amide:sc= 0.568 K(o=0.57,f=-7!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 120:sc= 0.861 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.00147 X(o=0.0015,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ASP A 9 16.609 2.400 3.621 1.00 0.00 N ATOM 88 CA ASP A 9 16.510 3.546 4.525 1.00 0.00 C ATOM 89 C ASP A 9 16.579 4.860 3.745 1.00 0.00 C ATOM 90 O ASP A 9 15.688 5.702 3.855 1.00 0.00 O ATOM 91 CB ASP A 9 17.623 3.492 5.575 1.00 0.00 C ATOM 92 CG ASP A 9 17.103 3.694 6.983 1.00 0.00 C ATOM 93 OD1 ASP A 9 16.400 4.699 7.218 1.00 0.00 O ATOM 94 OD2 ASP A 9 17.399 2.847 7.848 1.00 0.00 O ATOM 0 HA ASP A 9 15.546 3.500 5.032 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.130 2.529 5.513 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.366 4.258 5.352 1.00 0.00 H new ATOM 99 N VAL A 10 17.636 5.026 2.942 1.00 0.00 N ATOM 100 CA VAL A 10 17.803 6.232 2.130 1.00 0.00 C ATOM 101 C VAL A 10 16.506 6.561 1.378 1.00 0.00 C ATOM 102 O VAL A 10 15.998 7.681 1.467 1.00 0.00 O ATOM 103 CB VAL A 10 18.974 6.090 1.126 1.00 0.00 C ATOM 104 CG1 VAL A 10 19.043 7.291 0.196 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.294 5.916 1.864 1.00 0.00 C ATOM 0 H VAL A 10 18.385 4.342 2.839 1.00 0.00 H new ATOM 0 HA VAL A 10 18.040 7.050 2.810 1.00 0.00 H new ATOM 0 HB VAL A 10 18.793 5.201 0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 10 19.874 7.166 -0.499 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.111 7.372 -0.364 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.194 8.197 0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.104 5.818 1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.475 6.785 2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.249 5.020 2.483 1.00 0.00 H new ATOM 115 N PRO A 11 15.932 5.580 0.643 1.00 0.00 N ATOM 116 CA PRO A 11 14.685 5.776 -0.091 1.00 0.00 C ATOM 117 C PRO A 11 13.453 5.590 0.782 1.00 0.00 C ATOM 118 O PRO A 11 12.496 4.911 0.399 1.00 0.00 O ATOM 119 CB PRO A 11 14.757 4.705 -1.171 1.00 0.00 C ATOM 120 CG PRO A 11 15.528 3.588 -0.550 1.00 0.00 C ATOM 121 CD PRO A 11 16.439 4.203 0.484 1.00 0.00 C ATOM 0 HA PRO A 11 14.588 6.790 -0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.761 4.379 -1.472 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.254 5.079 -2.066 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.855 2.864 -0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.106 3.052 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.401 3.654 1.425 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.478 4.197 0.153 1.00 0.00 H new ATOM 129 N ILE A 12 13.473 6.218 1.947 1.00 0.00 N ATOM 130 CA ILE A 12 12.356 6.139 2.865 1.00 0.00 C ATOM 131 C ILE A 12 11.114 6.792 2.257 1.00 0.00 C ATOM 132 O ILE A 12 9.984 6.443 2.601 1.00 0.00 O ATOM 133 CB ILE A 12 12.712 6.771 4.234 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.158 5.673 5.208 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.549 7.577 4.809 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.166 5.371 6.313 1.00 0.00 C ATOM 0 H ILE A 12 14.253 6.788 2.276 1.00 0.00 H new ATOM 0 HA ILE A 12 12.132 5.087 3.040 1.00 0.00 H new ATOM 0 HB ILE A 12 13.534 7.471 4.084 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.344 4.759 4.644 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.106 5.968 5.659 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.841 8.003 5.769 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.287 8.380 4.120 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.688 6.924 4.949 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.563 4.583 6.953 1.00 0.00 H new ATOM 0 HD12 ILE A 12 11.997 6.270 6.906 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.223 5.042 5.876 1.00 0.00 H new ATOM 148 N GLY A 13 11.327 7.711 1.315 1.00 0.00 N ATOM 149 CA GLY A 13 10.209 8.353 0.650 1.00 0.00 C ATOM 150 C GLY A 13 9.502 7.396 -0.283 1.00 0.00 C ATOM 151 O GLY A 13 8.278 7.430 -0.410 1.00 0.00 O ATOM 0 H GLY A 13 12.248 8.019 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.505 8.725 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.565 9.216 0.088 1.00 0.00 H new ATOM 155 N LEU A 14 10.281 6.515 -0.917 1.00 0.00 N ATOM 156 CA LEU A 14 9.729 5.515 -1.833 1.00 0.00 C ATOM 157 C LEU A 14 8.761 4.589 -1.097 1.00 0.00 C ATOM 158 O LEU A 14 7.755 4.152 -1.657 1.00 0.00 O ATOM 159 CB LEU A 14 10.850 4.692 -2.484 1.00 0.00 C ATOM 160 CG LEU A 14 12.075 5.485 -2.956 1.00 0.00 C ATOM 161 CD1 LEU A 14 12.935 4.634 -3.873 1.00 0.00 C ATOM 162 CD2 LEU A 14 11.656 6.763 -3.665 1.00 0.00 C ATOM 0 H LEU A 14 11.295 6.475 -0.812 1.00 0.00 H new ATOM 0 HA LEU A 14 9.185 6.042 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.182 3.938 -1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.434 4.160 -3.339 1.00 0.00 H new ATOM 0 HG LEU A 14 12.660 5.758 -2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.800 5.211 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.272 3.747 -3.336 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.351 4.332 -4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.543 7.307 -3.990 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.045 6.514 -4.533 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.079 7.386 -2.982 1.00 0.00 H new ATOM 174 N LEU A 15 9.067 4.311 0.167 1.00 0.00 N ATOM 175 CA LEU A 15 8.216 3.451 0.990 1.00 0.00 C ATOM 176 C LEU A 15 7.163 4.268 1.738 1.00 0.00 C ATOM 177 O LEU A 15 6.063 3.779 1.998 1.00 0.00 O ATOM 178 CB LEU A 15 9.056 2.624 1.972 1.00 0.00 C ATOM 179 CG LEU A 15 9.815 3.433 3.022 1.00 0.00 C ATOM 180 CD1 LEU A 15 8.941 3.697 4.238 1.00 0.00 C ATOM 181 CD2 LEU A 15 11.090 2.715 3.431 1.00 0.00 C ATOM 0 H LEU A 15 9.895 4.667 0.645 1.00 0.00 H new ATOM 0 HA LEU A 15 7.697 2.764 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.399 1.921 2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.774 2.034 1.403 1.00 0.00 H new ATOM 0 HG LEU A 15 10.084 4.392 2.580 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.503 4.275 4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.056 4.258 3.936 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.636 2.748 4.680 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.617 3.307 4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.840 1.740 3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.729 2.582 2.558 1.00 0.00 H new ATOM 193 N GLN A 16 7.487 5.525 2.051 1.00 0.00 N ATOM 194 CA GLN A 16 6.554 6.405 2.732 1.00 0.00 C ATOM 195 C GLN A 16 5.368 6.672 1.816 1.00 0.00 C ATOM 196 O GLN A 16 4.218 6.697 2.251 1.00 0.00 O ATOM 197 CB GLN A 16 7.237 7.723 3.120 1.00 0.00 C ATOM 198 CG GLN A 16 7.931 7.687 4.478 1.00 0.00 C ATOM 199 CD GLN A 16 7.033 7.202 5.603 1.00 0.00 C ATOM 200 OE1 GLN A 16 5.876 7.600 5.708 1.00 0.00 O ATOM 201 NE2 GLN A 16 7.565 6.336 6.454 1.00 0.00 N ATOM 0 H GLN A 16 8.390 5.950 1.841 1.00 0.00 H new ATOM 0 HA GLN A 16 6.209 5.925 3.648 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.971 7.979 2.355 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.492 8.518 3.125 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.804 7.037 4.414 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.294 8.686 4.718 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.530 6.029 6.333 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.009 5.976 7.230 1.00 0.00 H new ATOM 210 N ILE A 17 5.665 6.840 0.529 1.00 0.00 N ATOM 211 CA ILE A 17 4.630 7.078 -0.473 1.00 0.00 C ATOM 212 C ILE A 17 3.569 5.986 -0.439 1.00 0.00 C ATOM 213 O ILE A 17 2.370 6.268 -0.542 1.00 0.00 O ATOM 214 CB ILE A 17 5.241 7.167 -1.887 1.00 0.00 C ATOM 215 CG1 ILE A 17 6.084 8.438 -2.009 1.00 0.00 C ATOM 216 CG2 ILE A 17 4.156 7.124 -2.958 1.00 0.00 C ATOM 217 CD1 ILE A 17 5.390 9.576 -2.728 1.00 0.00 C ATOM 0 H ILE A 17 6.614 6.816 0.156 1.00 0.00 H new ATOM 0 HA ILE A 17 4.157 8.030 -0.232 1.00 0.00 H new ATOM 0 HB ILE A 17 5.887 6.303 -2.043 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.365 8.772 -1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.007 8.199 -2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.616 7.188 -3.944 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.601 6.189 -2.877 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.475 7.964 -2.820 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.055 10.438 -2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.133 9.264 -3.740 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.481 9.846 -2.190 1.00 0.00 H new ATOM 229 N LEU A 18 4.013 4.741 -0.267 1.00 0.00 N ATOM 230 CA LEU A 18 3.099 3.606 -0.197 1.00 0.00 C ATOM 231 C LEU A 18 2.143 3.720 0.997 1.00 0.00 C ATOM 232 O LEU A 18 1.168 2.974 1.087 1.00 0.00 O ATOM 233 CB LEU A 18 3.885 2.294 -0.123 1.00 0.00 C ATOM 234 CG LEU A 18 4.735 1.974 -1.355 1.00 0.00 C ATOM 235 CD1 LEU A 18 5.949 1.146 -0.966 1.00 0.00 C ATOM 236 CD2 LEU A 18 3.904 1.245 -2.398 1.00 0.00 C ATOM 0 H LEU A 18 4.999 4.495 -0.174 1.00 0.00 H new ATOM 0 HA LEU A 18 2.497 3.611 -1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.537 2.328 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.182 1.476 0.036 1.00 0.00 H new ATOM 0 HG LEU A 18 5.084 2.912 -1.786 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.541 0.928 -1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.556 1.704 -0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.621 0.211 -0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.523 1.025 -3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.526 0.314 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.066 1.873 -2.699 1.00 0.00 H new ATOM 248 N LEU A 19 2.409 4.666 1.897 1.00 0.00 N ATOM 249 CA LEU A 19 1.546 4.881 3.055 1.00 0.00 C ATOM 250 C LEU A 19 1.108 6.348 3.143 1.00 0.00 C ATOM 251 O LEU A 19 0.434 6.747 4.099 1.00 0.00 O ATOM 252 CB LEU A 19 2.245 4.435 4.347 1.00 0.00 C ATOM 253 CG LEU A 19 3.344 5.365 4.863 1.00 0.00 C ATOM 254 CD1 LEU A 19 2.922 6.023 6.166 1.00 0.00 C ATOM 255 CD2 LEU A 19 4.642 4.597 5.055 1.00 0.00 C ATOM 0 H LEU A 19 3.212 5.293 1.846 1.00 0.00 H new ATOM 0 HA LEU A 19 0.651 4.271 2.930 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.491 4.326 5.127 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.678 3.448 4.182 1.00 0.00 H new ATOM 0 HG LEU A 19 3.508 6.146 4.121 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.718 6.680 6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.016 6.606 6.002 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.730 5.255 6.916 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.414 5.273 5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.487 3.796 5.778 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.957 4.171 4.103 1.00 0.00 H new ATOM 267 N GLU A 20 1.483 7.143 2.135 1.00 0.00 N ATOM 268 CA GLU A 20 1.129 8.550 2.083 1.00 0.00 C ATOM 269 C GLU A 20 0.066 8.807 1.027 1.00 0.00 C ATOM 270 O GLU A 20 -1.004 9.336 1.330 1.00 0.00 O ATOM 271 CB GLU A 20 2.374 9.386 1.794 1.00 0.00 C ATOM 272 CG GLU A 20 3.205 9.684 3.032 1.00 0.00 C ATOM 273 CD GLU A 20 3.411 11.167 3.268 1.00 0.00 C ATOM 274 OE1 GLU A 20 2.441 11.844 3.669 1.00 0.00 O ATOM 275 OE2 GLU A 20 4.544 11.650 3.058 1.00 0.00 O ATOM 0 H GLU A 20 2.037 6.824 1.340 1.00 0.00 H new ATOM 0 HA GLU A 20 0.718 8.838 3.051 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.994 8.861 1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.072 10.327 1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.717 9.248 3.904 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.177 9.199 2.935 1.00 0.00 H new ATOM 282 N GLN A 21 0.346 8.408 -0.212 1.00 0.00 N ATOM 283 CA GLN A 21 -0.615 8.588 -1.290 1.00 0.00 C ATOM 284 C GLN A 21 -1.395 7.304 -1.541 1.00 0.00 C ATOM 285 O GLN A 21 -2.304 7.270 -2.367 1.00 0.00 O ATOM 286 CB GLN A 21 0.086 9.067 -2.562 1.00 0.00 C ATOM 287 CG GLN A 21 0.706 7.946 -3.377 1.00 0.00 C ATOM 288 CD GLN A 21 0.403 8.068 -4.860 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.759 8.045 -5.272 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.444 8.206 -5.669 1.00 0.00 N ATOM 0 H GLN A 21 1.221 7.963 -0.489 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.328 9.356 -0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.633 9.601 -3.183 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.864 9.780 -2.291 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.786 7.948 -3.229 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.336 6.988 -3.012 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.389 8.220 -5.286 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.300 8.298 -6.675 1.00 0.00 H new ATOM 299 N ALA A 22 -1.059 6.261 -0.792 1.00 0.00 N ATOM 300 CA ALA A 22 -1.754 4.989 -0.906 1.00 0.00 C ATOM 301 C ALA A 22 -2.941 4.945 0.056 1.00 0.00 C ATOM 302 O ALA A 22 -3.781 4.059 -0.036 1.00 0.00 O ATOM 303 CB ALA A 22 -0.804 3.831 -0.650 1.00 0.00 C ATOM 0 H ALA A 22 -0.310 6.273 -0.100 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.133 4.891 -1.923 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.345 2.889 -0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.005 3.856 -1.380 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.389 3.916 0.354 1.00 0.00 H new ATOM 309 N ARG A 23 -3.021 5.922 0.967 1.00 0.00 N ATOM 310 CA ARG A 23 -4.127 5.987 1.918 1.00 0.00 C ATOM 311 C ARG A 23 -5.449 6.093 1.171 1.00 0.00 C ATOM 312 O ARG A 23 -6.271 5.183 1.217 1.00 0.00 O ATOM 313 CB ARG A 23 -3.948 7.175 2.869 1.00 0.00 C ATOM 314 CG ARG A 23 -3.632 6.762 4.293 1.00 0.00 C ATOM 315 CD ARG A 23 -2.561 5.682 4.332 1.00 0.00 C ATOM 316 NE ARG A 23 -1.524 5.975 5.319 1.00 0.00 N ATOM 317 CZ ARG A 23 -1.630 5.724 6.619 1.00 0.00 C ATOM 318 NH1 ARG A 23 -2.732 5.185 7.108 1.00 0.00 N ATOM 319 NH2 ARG A 23 -0.631 6.020 7.426 1.00 0.00 N ATOM 0 H ARG A 23 -2.336 6.672 1.062 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.134 5.074 2.513 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.146 7.812 2.496 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.858 7.774 2.866 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.296 7.631 4.860 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.538 6.396 4.777 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.022 4.722 4.565 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.106 5.586 3.346 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.659 6.402 4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.508 4.959 6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.807 4.995 8.107 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.220 6.440 7.052 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.709 5.829 8.425 1.00 0.00 H new ATOM 333 N ALA A 24 -5.632 7.199 0.456 1.00 0.00 N ATOM 334 CA ALA A 24 -6.848 7.410 -0.331 1.00 0.00 C ATOM 335 C ALA A 24 -6.980 6.380 -1.449 1.00 0.00 C ATOM 336 O ALA A 24 -8.062 6.207 -2.018 1.00 0.00 O ATOM 337 CB ALA A 24 -6.891 8.830 -0.879 1.00 0.00 C ATOM 0 H ALA A 24 -4.957 7.962 0.404 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.703 7.275 0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.802 8.968 -1.461 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.878 9.540 -0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.024 9.000 -1.517 1.00 0.00 H new ATOM 343 N ARG A 25 -5.887 5.689 -1.747 1.00 0.00 N ATOM 344 CA ARG A 25 -5.875 4.669 -2.768 1.00 0.00 C ATOM 345 C ARG A 25 -6.297 3.325 -2.183 1.00 0.00 C ATOM 346 O ARG A 25 -7.190 2.663 -2.704 1.00 0.00 O ATOM 347 CB ARG A 25 -4.475 4.605 -3.362 1.00 0.00 C ATOM 348 CG ARG A 25 -4.392 5.146 -4.775 1.00 0.00 C ATOM 349 CD ARG A 25 -3.702 6.500 -4.803 1.00 0.00 C ATOM 350 NE ARG A 25 -4.441 7.530 -4.053 1.00 0.00 N ATOM 351 CZ ARG A 25 -4.073 8.807 -4.003 1.00 0.00 C ATOM 352 NH1 ARG A 25 -2.918 9.196 -4.518 1.00 0.00 N ATOM 353 NH2 ARG A 25 -4.841 9.689 -3.399 1.00 0.00 N ATOM 0 H ARG A 25 -4.989 5.826 -1.284 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.588 4.912 -3.555 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.793 5.168 -2.725 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.134 3.570 -3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.847 4.443 -5.405 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.395 5.237 -5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.700 6.401 -4.386 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.586 6.823 -5.838 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.280 7.249 -3.545 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.301 8.514 -4.959 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.645 10.178 -4.474 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.718 9.393 -2.970 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.560 10.669 -3.360 1.00 0.00 H new ATOM 367 N ALA A 26 -5.671 2.953 -1.078 1.00 0.00 N ATOM 368 CA ALA A 26 -5.992 1.714 -0.387 1.00 0.00 C ATOM 369 C ALA A 26 -7.283 1.858 0.418 1.00 0.00 C ATOM 370 O ALA A 26 -7.903 0.859 0.775 1.00 0.00 O ATOM 371 CB ALA A 26 -4.839 1.295 0.516 1.00 0.00 C ATOM 0 H ALA A 26 -4.930 3.498 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.146 0.936 -1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.095 0.366 1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.942 1.144 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.653 2.075 1.254 1.00 0.00 H new ATOM 377 N ALA A 27 -7.703 3.099 0.693 1.00 0.00 N ATOM 378 CA ALA A 27 -8.927 3.326 1.439 1.00 0.00 C ATOM 379 C ALA A 27 -10.125 2.776 0.683 1.00 0.00 C ATOM 380 O ALA A 27 -11.060 2.249 1.287 1.00 0.00 O ATOM 381 CB ALA A 27 -9.112 4.806 1.753 1.00 0.00 C ATOM 0 H ALA A 27 -7.213 3.947 0.410 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.849 2.793 2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.037 4.946 2.312 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.270 5.160 2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.161 5.372 0.823 1.00 0.00 H new ATOM 387 N ARG A 28 -10.078 2.865 -0.645 1.00 0.00 N ATOM 388 CA ARG A 28 -11.160 2.331 -1.468 1.00 0.00 C ATOM 389 C ARG A 28 -11.024 0.822 -1.623 1.00 0.00 C ATOM 390 O ARG A 28 -11.980 0.132 -1.976 1.00 0.00 O ATOM 391 CB ARG A 28 -11.160 2.979 -2.848 1.00 0.00 C ATOM 392 CG ARG A 28 -10.000 2.527 -3.719 1.00 0.00 C ATOM 393 CD ARG A 28 -9.590 3.607 -4.693 1.00 0.00 C ATOM 394 NE ARG A 28 -9.405 4.876 -4.000 1.00 0.00 N ATOM 395 CZ ARG A 28 -9.975 6.022 -4.345 1.00 0.00 C ATOM 396 NH1 ARG A 28 -10.767 6.102 -5.399 1.00 0.00 N ATOM 397 NH2 ARG A 28 -9.750 7.091 -3.619 1.00 0.00 N ATOM 0 H ARG A 28 -9.315 3.295 -1.167 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.100 2.558 -0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -12.098 2.746 -3.352 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.120 4.062 -2.734 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.151 2.262 -3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.283 1.628 -4.267 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.665 3.321 -5.194 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.351 3.716 -5.466 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.789 4.883 -3.187 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.949 5.273 -5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.196 6.993 -5.648 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.143 7.034 -2.801 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.182 7.980 -3.872 1.00 0.00 H new ATOM 411 N GLU A 29 -9.827 0.319 -1.360 1.00 0.00 N ATOM 412 CA GLU A 29 -9.555 -1.104 -1.477 1.00 0.00 C ATOM 413 C GLU A 29 -9.767 -1.811 -0.151 1.00 0.00 C ATOM 414 O GLU A 29 -10.323 -2.906 -0.110 1.00 0.00 O ATOM 415 CB GLU A 29 -8.130 -1.319 -1.984 1.00 0.00 C ATOM 416 CG GLU A 29 -8.064 -1.609 -3.475 1.00 0.00 C ATOM 417 CD GLU A 29 -7.201 -2.809 -3.801 1.00 0.00 C ATOM 418 OE1 GLU A 29 -5.984 -2.624 -4.009 1.00 0.00 O ATOM 419 OE2 GLU A 29 -7.746 -3.931 -3.848 1.00 0.00 O ATOM 0 H GLU A 29 -9.027 0.878 -1.063 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.254 -1.534 -2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.536 -0.432 -1.766 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.678 -2.147 -1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.072 -1.779 -3.853 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.673 -0.734 -3.994 1.00 0.00 H new ATOM 426 N GLN A 30 -9.339 -1.171 0.930 1.00 0.00 N ATOM 427 CA GLN A 30 -9.488 -1.723 2.270 1.00 0.00 C ATOM 428 C GLN A 30 -10.937 -2.109 2.550 1.00 0.00 C ATOM 429 O GLN A 30 -11.203 -3.101 3.227 1.00 0.00 O ATOM 430 CB GLN A 30 -9.001 -0.713 3.306 1.00 0.00 C ATOM 431 CG GLN A 30 -7.611 -1.019 3.835 1.00 0.00 C ATOM 432 CD GLN A 30 -7.539 -0.947 5.342 1.00 0.00 C ATOM 433 OE1 GLN A 30 -7.284 -1.942 6.013 1.00 0.00 O ATOM 434 NE2 GLN A 30 -7.764 0.237 5.884 1.00 0.00 N ATOM 0 H GLN A 30 -8.881 -0.260 0.903 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.882 -2.626 2.336 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -9.002 0.282 2.862 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.703 -0.691 4.140 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.311 -2.014 3.507 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.899 -0.314 3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.973 1.039 5.289 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.729 0.349 6.897 1.00 0.00 H new ATOM 443 N ALA A 31 -11.866 -1.323 2.013 1.00 0.00 N ATOM 444 CA ALA A 31 -13.293 -1.582 2.188 1.00 0.00 C ATOM 445 C ALA A 31 -13.804 -2.571 1.142 1.00 0.00 C ATOM 446 O ALA A 31 -14.677 -3.395 1.420 1.00 0.00 O ATOM 447 CB ALA A 31 -14.077 -0.278 2.127 1.00 0.00 C ATOM 0 H ALA A 31 -11.656 -0.498 1.451 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.441 -2.031 3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.139 -0.485 2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.736 0.389 2.919 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.918 0.197 1.159 1.00 0.00 H new ATOM 453 N THR A 32 -13.236 -2.484 -0.054 1.00 0.00 N ATOM 454 CA THR A 32 -13.605 -3.366 -1.160 1.00 0.00 C ATOM 455 C THR A 32 -13.031 -4.762 -0.948 1.00 0.00 C ATOM 456 O THR A 32 -13.755 -5.755 -1.031 1.00 0.00 O ATOM 457 CB THR A 32 -13.118 -2.780 -2.491 1.00 0.00 C ATOM 458 OG1 THR A 32 -13.597 -1.456 -2.657 1.00 0.00 O ATOM 459 CG2 THR A 32 -13.563 -3.574 -3.699 1.00 0.00 C ATOM 0 H THR A 32 -12.511 -1.805 -0.287 1.00 0.00 H new ATOM 0 HA THR A 32 -14.692 -3.446 -1.192 1.00 0.00 H new ATOM 0 HB THR A 32 -12.030 -2.811 -2.436 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.838 -0.842 -2.743 1.00 0.00 H new ATOM 0 HG21 THR A 32 -13.183 -3.102 -4.605 1.00 0.00 H new ATOM 0 HG22 THR A 32 -13.176 -4.590 -3.629 1.00 0.00 H new ATOM 0 HG23 THR A 32 -14.652 -3.603 -3.735 1.00 0.00 H new ATOM 467 N THR A 33 -11.736 -4.837 -0.644 1.00 0.00 N ATOM 468 CA THR A 33 -11.090 -6.124 -0.396 1.00 0.00 C ATOM 469 C THR A 33 -11.732 -6.814 0.802 1.00 0.00 C ATOM 470 O THR A 33 -12.008 -8.007 0.753 1.00 0.00 O ATOM 471 CB THR A 33 -9.580 -5.963 -0.183 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.931 -7.220 -0.274 1.00 0.00 O ATOM 473 CG2 THR A 33 -9.203 -5.350 1.152 1.00 0.00 C ATOM 0 H THR A 33 -11.118 -4.029 -0.564 1.00 0.00 H new ATOM 0 HA THR A 33 -11.232 -6.747 -1.279 1.00 0.00 H new ATOM 0 HB THR A 33 -9.257 -5.281 -0.969 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.968 -7.101 -0.138 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.118 -5.271 1.223 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.645 -4.357 1.234 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.574 -5.981 1.960 1.00 0.00 H new ATOM 481 N ASN A 34 -12.006 -6.051 1.867 1.00 0.00 N ATOM 482 CA ASN A 34 -12.649 -6.600 3.053 1.00 0.00 C ATOM 483 C ASN A 34 -13.918 -7.344 2.647 1.00 0.00 C ATOM 484 O ASN A 34 -14.132 -8.494 3.041 1.00 0.00 O ATOM 485 CB ASN A 34 -12.976 -5.476 4.035 1.00 0.00 C ATOM 486 CG ASN A 34 -12.478 -5.762 5.436 1.00 0.00 C ATOM 487 OD1 ASN A 34 -13.041 -6.583 6.154 1.00 0.00 O ATOM 488 ND2 ASN A 34 -11.411 -5.081 5.833 1.00 0.00 N ATOM 0 H ASN A 34 -11.791 -5.056 1.926 1.00 0.00 H new ATOM 0 HA ASN A 34 -11.972 -7.300 3.543 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -12.532 -4.547 3.678 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -14.055 -5.324 4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.029 -5.231 6.767 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.973 -4.408 5.205 1.00 0.00 H new ATOM 495 N ALA A 35 -14.739 -6.692 1.822 1.00 0.00 N ATOM 496 CA ALA A 35 -15.961 -7.300 1.324 1.00 0.00 C ATOM 497 C ALA A 35 -15.630 -8.466 0.409 1.00 0.00 C ATOM 498 O ALA A 35 -16.199 -9.543 0.543 1.00 0.00 O ATOM 499 CB ALA A 35 -16.827 -6.270 0.611 1.00 0.00 C ATOM 0 H ALA A 35 -14.574 -5.742 1.488 1.00 0.00 H new ATOM 0 HA ALA A 35 -16.532 -7.681 2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.736 -6.748 0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -17.090 -5.472 1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -16.276 -5.851 -0.231 1.00 0.00 H new ATOM 505 N ARG A 36 -14.688 -8.257 -0.500 1.00 0.00 N ATOM 506 CA ARG A 36 -14.267 -9.308 -1.408 1.00 0.00 C ATOM 507 C ARG A 36 -13.710 -10.503 -0.629 1.00 0.00 C ATOM 508 O ARG A 36 -13.871 -11.651 -1.028 1.00 0.00 O ATOM 509 CB ARG A 36 -13.219 -8.751 -2.361 1.00 0.00 C ATOM 510 CG ARG A 36 -13.816 -8.087 -3.592 1.00 0.00 C ATOM 511 CD ARG A 36 -14.268 -9.107 -4.625 1.00 0.00 C ATOM 512 NE ARG A 36 -13.327 -9.202 -5.741 1.00 0.00 N ATOM 513 CZ ARG A 36 -13.496 -9.990 -6.800 1.00 0.00 C ATOM 514 NH1 ARG A 36 -14.560 -10.765 -6.896 1.00 0.00 N ATOM 515 NH2 ARG A 36 -12.592 -10.002 -7.759 1.00 0.00 N ATOM 0 H ARG A 36 -14.203 -7.369 -0.626 1.00 0.00 H new ATOM 0 HA ARG A 36 -15.126 -9.657 -1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -12.603 -8.026 -1.829 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.559 -9.559 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -14.664 -7.470 -3.296 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.078 -7.421 -4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.370 -10.083 -4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.253 -8.831 -5.002 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.486 -8.626 -5.705 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.261 -10.763 -6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.681 -11.366 -7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.766 -9.408 -7.688 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.719 -10.605 -8.572 1.00 0.00 H new ATOM 529 N ILE A 37 -13.064 -10.225 0.494 1.00 0.00 N ATOM 530 CA ILE A 37 -12.509 -11.285 1.333 1.00 0.00 C ATOM 531 C ILE A 37 -13.630 -12.121 1.953 1.00 0.00 C ATOM 532 O ILE A 37 -13.538 -13.348 2.014 1.00 0.00 O ATOM 533 CB ILE A 37 -11.601 -10.718 2.451 1.00 0.00 C ATOM 534 CG1 ILE A 37 -10.303 -10.170 1.850 1.00 0.00 C ATOM 535 CG2 ILE A 37 -11.294 -11.787 3.493 1.00 0.00 C ATOM 536 CD1 ILE A 37 -9.264 -9.785 2.882 1.00 0.00 C ATOM 0 H ILE A 37 -12.910 -9.280 0.847 1.00 0.00 H new ATOM 0 HA ILE A 37 -11.898 -11.918 0.690 1.00 0.00 H new ATOM 0 HB ILE A 37 -12.131 -9.904 2.945 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.878 -10.920 1.183 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.536 -9.297 1.241 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.655 -11.366 4.269 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.224 -12.137 3.940 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.783 -12.624 3.016 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.374 -9.406 2.379 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.669 -9.012 3.535 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.000 -10.660 3.476 1.00 0.00 H new ATOM 548 N LEU A 38 -14.690 -11.450 2.400 1.00 0.00 N ATOM 549 CA LEU A 38 -15.838 -12.131 3.006 1.00 0.00 C ATOM 550 C LEU A 38 -16.898 -12.514 1.957 1.00 0.00 C ATOM 551 O LEU A 38 -17.816 -13.279 2.257 1.00 0.00 O ATOM 552 CB LEU A 38 -16.468 -11.249 4.092 1.00 0.00 C ATOM 553 CG LEU A 38 -17.041 -9.915 3.605 1.00 0.00 C ATOM 554 CD1 LEU A 38 -18.494 -10.074 3.191 1.00 0.00 C ATOM 555 CD2 LEU A 38 -16.911 -8.854 4.686 1.00 0.00 C ATOM 0 H LEU A 38 -14.780 -10.435 2.355 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.470 -13.053 3.457 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -17.266 -11.812 4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.715 -11.045 4.853 1.00 0.00 H new ATOM 0 HG LEU A 38 -16.469 -9.595 2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -18.882 -9.115 2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -18.565 -10.803 2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -19.080 -10.418 4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -17.323 -7.912 4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.457 -9.171 5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -15.859 -8.717 4.937 1.00 0.00 H new ATOM 567 N ALA A 39 -16.767 -11.979 0.736 1.00 0.00 N ATOM 568 CA ALA A 39 -17.711 -12.259 -0.344 1.00 0.00 C ATOM 569 C ALA A 39 -17.094 -11.906 -1.702 1.00 0.00 C ATOM 570 O ALA A 39 -17.578 -11.024 -2.414 1.00 0.00 O ATOM 571 CB ALA A 39 -19.008 -11.495 -0.120 1.00 0.00 C ATOM 0 H ALA A 39 -16.010 -11.347 0.475 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.937 -13.325 -0.344 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.703 -11.712 -0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.451 -11.800 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.801 -10.425 -0.096 1.00 0.00 H new ATOM 577 N ARG A 40 -15.996 -12.581 -2.024 1.00 0.00 N ATOM 578 CA ARG A 40 -15.255 -12.342 -3.264 1.00 0.00 C ATOM 579 C ARG A 40 -16.147 -12.318 -4.500 1.00 0.00 C ATOM 580 O ARG A 40 -16.214 -11.302 -5.198 1.00 0.00 O ATOM 581 CB ARG A 40 -14.153 -13.394 -3.432 1.00 0.00 C ATOM 582 CG ARG A 40 -13.141 -13.046 -4.512 1.00 0.00 C ATOM 583 CD ARG A 40 -11.762 -13.592 -4.180 1.00 0.00 C ATOM 584 NE ARG A 40 -11.678 -15.038 -4.410 1.00 0.00 N ATOM 585 CZ ARG A 40 -10.704 -15.813 -3.950 1.00 0.00 C ATOM 586 NH1 ARG A 40 -9.718 -15.300 -3.239 1.00 0.00 N ATOM 587 NH2 ARG A 40 -10.719 -17.106 -4.202 1.00 0.00 N ATOM 0 H ARG A 40 -15.592 -13.310 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 40 -14.812 -11.350 -3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -13.632 -13.517 -2.483 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.611 -14.354 -3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -13.473 -13.451 -5.468 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -13.087 -11.963 -4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -11.014 -13.083 -4.788 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -11.527 -13.376 -3.138 1.00 0.00 H new ATOM 0 HE ARG A 40 -12.417 -15.477 -4.960 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.700 -14.300 -3.039 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.974 -15.903 -2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.479 -17.510 -4.750 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.971 -17.703 -3.849 1.00 0.00 H new