USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 283 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 Set 1.1: A 19 MET CE :methyl 143:sc= -0.311 (180deg=-2.17!) USER MOD Set 1.2: A 42 MET CE :methyl -121:sc= -0.245 (180deg=-0.227) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 150:sc= -0.128 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -43:sc= 0.231 USER MOD Single : A 35 ASN : amide:sc= -3.72! C(o=-3.7!,f=-3.5!) USER MOD Single : A 36 GLN : amide:sc= -0.0558 X(o=-0.056,f=0) USER MOD Single : A 46 MET CE :methyl 142:sc= -1.18 (180deg=-4.53!) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 19.843 -3.646 0.095 1.00 0.00 N ATOM 92 CA LEU A 10 19.404 -3.974 1.441 1.00 0.00 C ATOM 93 C LEU A 10 18.683 -5.323 1.423 1.00 0.00 C ATOM 94 O LEU A 10 19.156 -6.292 2.015 1.00 0.00 O ATOM 95 CB LEU A 10 18.563 -2.835 2.022 1.00 0.00 C ATOM 96 CG LEU A 10 19.335 -1.593 2.472 1.00 0.00 C ATOM 97 CD1 LEU A 10 19.575 -0.642 1.298 1.00 0.00 C ATOM 98 CD2 LEU A 10 18.627 -0.900 3.637 1.00 0.00 C ATOM 0 HA LEU A 10 20.261 -4.079 2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.831 -2.532 1.273 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.005 -3.221 2.875 1.00 0.00 H new ATOM 0 HG LEU A 10 20.313 -1.910 2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.125 0.233 1.645 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.153 -1.153 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.617 -0.327 0.883 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.196 -0.020 3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.627 -0.596 3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.552 -1.589 4.479 1.00 0.00 H new ATOM 110 N THR A 11 17.550 -5.344 0.737 1.00 0.00 N ATOM 111 CA THR A 11 16.759 -6.558 0.634 1.00 0.00 C ATOM 112 C THR A 11 15.878 -6.517 -0.617 1.00 0.00 C ATOM 113 O THR A 11 16.104 -5.705 -1.513 1.00 0.00 O ATOM 114 CB THR A 11 15.964 -6.717 1.932 1.00 0.00 C ATOM 115 OG1 THR A 11 15.281 -5.475 2.074 1.00 0.00 O ATOM 116 CG2 THR A 11 16.867 -6.789 3.165 1.00 0.00 C ATOM 0 H THR A 11 17.161 -4.539 0.247 1.00 0.00 H new ATOM 0 HA THR A 11 17.395 -7.435 0.516 1.00 0.00 H new ATOM 0 HB THR A 11 15.353 -7.618 1.876 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.739 -5.491 2.890 1.00 0.00 H new ATOM 0 HG21 THR A 11 16.254 -6.902 4.059 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.538 -7.643 3.075 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.454 -5.873 3.240 1.00 0.00 H new ATOM 124 N ALA A 12 14.893 -7.403 -0.637 1.00 0.00 N ATOM 125 CA ALA A 12 13.978 -7.478 -1.763 1.00 0.00 C ATOM 126 C ALA A 12 13.023 -6.283 -1.719 1.00 0.00 C ATOM 127 O ALA A 12 12.708 -5.698 -2.754 1.00 0.00 O ATOM 128 CB ALA A 12 13.237 -8.817 -1.731 1.00 0.00 C ATOM 0 H ALA A 12 14.709 -8.075 0.108 1.00 0.00 H new ATOM 0 HA ALA A 12 14.524 -7.430 -2.705 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.551 -8.873 -2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.957 -9.633 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.675 -8.900 -0.801 1.00 0.00 H new ATOM 134 N LEU A 13 12.590 -5.957 -0.510 1.00 0.00 N ATOM 135 CA LEU A 13 11.678 -4.842 -0.318 1.00 0.00 C ATOM 136 C LEU A 13 12.397 -3.535 -0.659 1.00 0.00 C ATOM 137 O LEU A 13 12.073 -2.884 -1.650 1.00 0.00 O ATOM 138 CB LEU A 13 11.088 -4.869 1.093 1.00 0.00 C ATOM 139 CG LEU A 13 9.561 -4.856 1.182 1.00 0.00 C ATOM 140 CD1 LEU A 13 8.970 -3.753 0.303 1.00 0.00 C ATOM 141 CD2 LEU A 13 8.980 -6.231 0.845 1.00 0.00 C ATOM 0 H LEU A 13 12.854 -6.445 0.346 1.00 0.00 H new ATOM 0 HA LEU A 13 10.828 -4.925 -0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.454 -5.761 1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.471 -4.009 1.642 1.00 0.00 H new ATOM 0 HG LEU A 13 9.281 -4.632 2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.883 -3.766 0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.347 -2.785 0.632 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.258 -3.921 -0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.893 -6.194 0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.268 -6.509 -0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.364 -6.971 1.547 1.00 0.00 H new ATOM 153 N GLU A 14 13.361 -3.191 0.183 1.00 0.00 N ATOM 154 CA GLU A 14 14.129 -1.974 -0.016 1.00 0.00 C ATOM 155 C GLU A 14 14.402 -1.756 -1.506 1.00 0.00 C ATOM 156 O GLU A 14 14.081 -0.701 -2.051 1.00 0.00 O ATOM 157 CB GLU A 14 15.435 -2.013 0.780 1.00 0.00 C ATOM 158 CG GLU A 14 15.174 -1.795 2.272 1.00 0.00 C ATOM 159 CD GLU A 14 14.966 -0.311 2.581 1.00 0.00 C ATOM 160 OE1 GLU A 14 14.129 0.302 1.883 1.00 0.00 O ATOM 161 OE2 GLU A 14 15.648 0.177 3.508 1.00 0.00 O ATOM 0 H GLU A 14 13.627 -3.734 1.004 1.00 0.00 H new ATOM 0 HA GLU A 14 13.542 -1.133 0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.928 -2.973 0.630 1.00 0.00 H new ATOM 0 HB3 GLU A 14 16.114 -1.245 0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.294 -2.361 2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 14 16.015 -2.176 2.851 1.00 0.00 H new ATOM 168 N SER A 15 14.990 -2.771 -2.122 1.00 0.00 N ATOM 169 CA SER A 15 15.310 -2.704 -3.537 1.00 0.00 C ATOM 170 C SER A 15 14.108 -2.169 -4.320 1.00 0.00 C ATOM 171 O SER A 15 14.208 -1.146 -4.995 1.00 0.00 O ATOM 172 CB SER A 15 15.725 -4.075 -4.074 1.00 0.00 C ATOM 173 OG SER A 15 16.365 -3.980 -5.344 1.00 0.00 O ATOM 0 H SER A 15 15.253 -3.645 -1.666 1.00 0.00 H new ATOM 0 HA SER A 15 16.152 -2.024 -3.665 1.00 0.00 H new ATOM 0 HB2 SER A 15 16.399 -4.554 -3.363 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.845 -4.713 -4.158 1.00 0.00 H new ATOM 0 HG SER A 15 17.011 -4.710 -5.440 1.00 0.00 H new ATOM 179 N LEU A 16 13.000 -2.886 -4.203 1.00 0.00 N ATOM 180 CA LEU A 16 11.781 -2.497 -4.892 1.00 0.00 C ATOM 181 C LEU A 16 11.442 -1.047 -4.538 1.00 0.00 C ATOM 182 O LEU A 16 10.992 -0.286 -5.393 1.00 0.00 O ATOM 183 CB LEU A 16 10.654 -3.485 -4.585 1.00 0.00 C ATOM 184 CG LEU A 16 10.805 -4.883 -5.187 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.470 -5.631 -5.177 1.00 0.00 C ATOM 186 CD2 LEU A 16 11.412 -4.813 -6.590 1.00 0.00 C ATOM 0 H LEU A 16 12.921 -3.734 -3.642 1.00 0.00 H new ATOM 0 HA LEU A 16 11.923 -2.537 -5.972 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.570 -3.584 -3.503 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.716 -3.058 -4.940 1.00 0.00 H new ATOM 0 HG LEU A 16 11.497 -5.450 -4.565 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.605 -6.622 -5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.115 -5.729 -4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.737 -5.076 -5.763 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.509 -5.820 -6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.764 -4.222 -7.238 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.396 -4.347 -6.538 1.00 0.00 H new ATOM 198 N ILE A 17 11.671 -0.710 -3.278 1.00 0.00 N ATOM 199 CA ILE A 17 11.395 0.634 -2.801 1.00 0.00 C ATOM 200 C ILE A 17 12.365 1.615 -3.464 1.00 0.00 C ATOM 201 O ILE A 17 12.045 2.791 -3.634 1.00 0.00 O ATOM 202 CB ILE A 17 11.427 0.678 -1.272 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.274 -0.133 -0.676 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.434 2.121 -0.764 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.593 -0.570 0.755 1.00 0.00 C ATOM 0 H ILE A 17 12.045 -1.345 -2.572 1.00 0.00 H new ATOM 0 HA ILE A 17 10.388 0.939 -3.085 1.00 0.00 H new ATOM 0 HB ILE A 17 12.355 0.214 -0.937 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.363 0.465 -0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.084 -1.010 -1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.457 2.123 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.315 2.637 -1.146 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.535 2.633 -1.109 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.757 -1.144 1.155 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.491 -1.188 0.755 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.758 0.310 1.376 1.00 0.00 H new ATOM 217 N GLU A 18 13.530 1.095 -3.821 1.00 0.00 N ATOM 218 CA GLU A 18 14.548 1.910 -4.462 1.00 0.00 C ATOM 219 C GLU A 18 14.319 1.954 -5.974 1.00 0.00 C ATOM 220 O GLU A 18 15.101 2.557 -6.706 1.00 0.00 O ATOM 221 CB GLU A 18 15.951 1.393 -4.135 1.00 0.00 C ATOM 222 CG GLU A 18 16.653 2.309 -3.131 1.00 0.00 C ATOM 223 CD GLU A 18 17.869 2.987 -3.765 1.00 0.00 C ATOM 224 OE1 GLU A 18 17.709 3.497 -4.895 1.00 0.00 O ATOM 225 OE2 GLU A 18 18.931 2.980 -3.105 1.00 0.00 O ATOM 0 H GLU A 18 13.792 0.119 -3.679 1.00 0.00 H new ATOM 0 HA GLU A 18 14.471 2.925 -4.073 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.885 0.384 -3.728 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.541 1.330 -5.049 1.00 0.00 H new ATOM 0 HG2 GLU A 18 15.955 3.066 -2.774 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.967 1.730 -2.262 1.00 0.00 H new ATOM 232 N MET A 19 13.243 1.307 -6.396 1.00 0.00 N ATOM 233 CA MET A 19 12.901 1.265 -7.807 1.00 0.00 C ATOM 234 C MET A 19 11.796 2.272 -8.134 1.00 0.00 C ATOM 235 O MET A 19 11.501 2.517 -9.303 1.00 0.00 O ATOM 236 CB MET A 19 12.433 -0.144 -8.178 1.00 0.00 C ATOM 237 CG MET A 19 13.587 -0.974 -8.744 1.00 0.00 C ATOM 238 SD MET A 19 12.950 -2.265 -9.799 1.00 0.00 S ATOM 239 CE MET A 19 13.681 -3.693 -9.016 1.00 0.00 C ATOM 0 H MET A 19 12.597 0.807 -5.785 1.00 0.00 H new ATOM 0 HA MET A 19 13.788 1.527 -8.384 1.00 0.00 H new ATOM 0 HB2 MET A 19 12.023 -0.638 -7.297 1.00 0.00 H new ATOM 0 HB3 MET A 19 11.630 -0.083 -8.913 1.00 0.00 H new ATOM 0 HG2 MET A 19 14.264 -0.333 -9.308 1.00 0.00 H new ATOM 0 HG3 MET A 19 14.165 -1.411 -7.930 1.00 0.00 H new ATOM 0 HE1 MET A 19 12.977 -4.525 -9.047 1.00 0.00 H new ATOM 0 HE2 MET A 19 14.594 -3.970 -9.544 1.00 0.00 H new ATOM 0 HE3 MET A 19 13.919 -3.457 -7.979 1.00 0.00 H new ATOM 249 N GLY A 20 11.216 2.828 -7.081 1.00 0.00 N ATOM 250 CA GLY A 20 10.150 3.802 -7.241 1.00 0.00 C ATOM 251 C GLY A 20 8.836 3.279 -6.658 1.00 0.00 C ATOM 252 O GLY A 20 7.915 4.053 -6.401 1.00 0.00 O ATOM 0 H GLY A 20 11.464 2.623 -6.113 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.426 4.733 -6.746 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.017 4.030 -8.299 1.00 0.00 H new ATOM 256 N PHE A 21 8.790 1.969 -6.468 1.00 0.00 N ATOM 257 CA PHE A 21 7.604 1.333 -5.920 1.00 0.00 C ATOM 258 C PHE A 21 7.437 1.670 -4.437 1.00 0.00 C ATOM 259 O PHE A 21 8.408 1.667 -3.682 1.00 0.00 O ATOM 260 CB PHE A 21 7.797 -0.178 -6.069 1.00 0.00 C ATOM 261 CG PHE A 21 8.036 -0.636 -7.509 1.00 0.00 C ATOM 262 CD1 PHE A 21 7.068 -0.458 -8.448 1.00 0.00 C ATOM 263 CD2 PHE A 21 9.216 -1.220 -7.851 1.00 0.00 C ATOM 264 CE1 PHE A 21 7.289 -0.883 -9.785 1.00 0.00 C ATOM 265 CE2 PHE A 21 9.437 -1.645 -9.187 1.00 0.00 C ATOM 266 CZ PHE A 21 8.469 -1.467 -10.126 1.00 0.00 C ATOM 0 H PHE A 21 9.555 1.330 -6.684 1.00 0.00 H new ATOM 0 HA PHE A 21 6.717 1.684 -6.447 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.642 -0.488 -5.455 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.916 -0.687 -5.678 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.131 0.006 -8.177 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.985 -1.360 -7.106 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.520 -0.743 -10.531 1.00 0.00 H new ATOM 0 HE2 PHE A 21 10.374 -2.110 -9.458 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.638 -1.790 -11.143 1.00 0.00 H new ATOM 276 N PRO A 22 6.164 1.960 -4.054 1.00 0.00 N ATOM 277 CA PRO A 22 5.857 2.298 -2.674 1.00 0.00 C ATOM 278 C PRO A 22 5.877 1.052 -1.787 1.00 0.00 C ATOM 279 O PRO A 22 5.427 -0.016 -2.199 1.00 0.00 O ATOM 280 CB PRO A 22 4.493 2.967 -2.728 1.00 0.00 C ATOM 281 CG PRO A 22 3.883 2.564 -4.061 1.00 0.00 C ATOM 282 CD PRO A 22 4.989 1.973 -4.920 1.00 0.00 C ATOM 0 HA PRO A 22 6.596 2.965 -2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.866 2.643 -1.898 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.586 4.050 -2.653 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.086 1.836 -3.911 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.437 3.428 -4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.734 0.968 -5.257 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.161 2.575 -5.812 1.00 0.00 H new ATOM 290 N ARG A 23 6.405 1.230 -0.584 1.00 0.00 N ATOM 291 CA ARG A 23 6.490 0.134 0.365 1.00 0.00 C ATOM 292 C ARG A 23 5.144 -0.589 0.464 1.00 0.00 C ATOM 293 O ARG A 23 5.035 -1.758 0.096 1.00 0.00 O ATOM 294 CB ARG A 23 6.893 0.636 1.753 1.00 0.00 C ATOM 295 CG ARG A 23 7.211 -0.532 2.688 1.00 0.00 C ATOM 296 CD ARG A 23 7.992 -0.055 3.915 1.00 0.00 C ATOM 297 NE ARG A 23 8.988 -1.076 4.309 1.00 0.00 N ATOM 298 CZ ARG A 23 9.835 -0.942 5.339 1.00 0.00 C ATOM 299 NH1 ARG A 23 9.811 0.171 6.085 1.00 0.00 N ATOM 300 NH2 ARG A 23 10.705 -1.920 5.623 1.00 0.00 N ATOM 0 H ARG A 23 6.778 2.117 -0.246 1.00 0.00 H new ATOM 0 HA ARG A 23 7.253 -0.557 0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.763 1.287 1.670 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.086 1.235 2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.285 -1.011 3.006 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.791 -1.284 2.153 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.493 0.887 3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.307 0.135 4.741 1.00 0.00 H new ATOM 0 HE ARG A 23 9.033 -1.936 3.762 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.148 0.916 5.869 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.455 0.273 6.869 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.723 -2.767 5.055 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.349 -1.818 6.407 1.00 0.00 H new ATOM 314 N GLY A 24 4.154 0.137 0.962 1.00 0.00 N ATOM 315 CA GLY A 24 2.821 -0.420 1.113 1.00 0.00 C ATOM 316 C GLY A 24 2.436 -1.260 -0.106 1.00 0.00 C ATOM 317 O GLY A 24 1.634 -2.186 0.001 1.00 0.00 O ATOM 0 H GLY A 24 4.248 1.106 1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.780 -1.036 2.011 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.099 0.386 1.246 1.00 0.00 H new ATOM 321 N ARG A 25 3.026 -0.906 -1.239 1.00 0.00 N ATOM 322 CA ARG A 25 2.754 -1.615 -2.478 1.00 0.00 C ATOM 323 C ARG A 25 3.733 -2.778 -2.649 1.00 0.00 C ATOM 324 O ARG A 25 3.319 -3.927 -2.795 1.00 0.00 O ATOM 325 CB ARG A 25 2.868 -0.681 -3.684 1.00 0.00 C ATOM 326 CG ARG A 25 3.058 -1.475 -4.977 1.00 0.00 C ATOM 327 CD ARG A 25 2.182 -0.914 -6.099 1.00 0.00 C ATOM 328 NE ARG A 25 2.831 0.270 -6.705 1.00 0.00 N ATOM 329 CZ ARG A 25 3.705 0.211 -7.719 1.00 0.00 C ATOM 330 NH1 ARG A 25 4.039 -0.975 -8.247 1.00 0.00 N ATOM 331 NH2 ARG A 25 4.245 1.337 -8.205 1.00 0.00 N ATOM 0 H ARG A 25 3.691 -0.138 -1.325 1.00 0.00 H new ATOM 0 HA ARG A 25 1.735 -1.997 -2.424 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.971 -0.067 -3.759 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.708 -0.001 -3.544 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.105 -1.442 -5.278 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.808 -2.522 -4.805 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.018 -1.678 -6.859 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.203 -0.640 -5.705 1.00 0.00 H new ATOM 0 HE ARG A 25 2.598 1.188 -6.327 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.628 -1.832 -7.877 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.704 -1.020 -9.019 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.991 2.239 -7.803 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.910 1.292 -8.977 1.00 0.00 H new ATOM 345 N ALA A 26 5.014 -2.440 -2.624 1.00 0.00 N ATOM 346 CA ALA A 26 6.056 -3.442 -2.775 1.00 0.00 C ATOM 347 C ALA A 26 5.882 -4.518 -1.701 1.00 0.00 C ATOM 348 O ALA A 26 5.813 -5.706 -2.012 1.00 0.00 O ATOM 349 CB ALA A 26 7.427 -2.768 -2.707 1.00 0.00 C ATOM 0 H ALA A 26 5.354 -1.486 -2.501 1.00 0.00 H new ATOM 0 HA ALA A 26 5.981 -3.930 -3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.208 -3.520 -2.820 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.511 -2.033 -3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.540 -2.270 -1.744 1.00 0.00 H new ATOM 355 N GLU A 27 5.815 -4.063 -0.458 1.00 0.00 N ATOM 356 CA GLU A 27 5.651 -4.971 0.664 1.00 0.00 C ATOM 357 C GLU A 27 4.451 -5.891 0.431 1.00 0.00 C ATOM 358 O GLU A 27 4.608 -7.105 0.315 1.00 0.00 O ATOM 359 CB GLU A 27 5.503 -4.199 1.977 1.00 0.00 C ATOM 360 CG GLU A 27 6.784 -4.284 2.810 1.00 0.00 C ATOM 361 CD GLU A 27 6.527 -3.854 4.256 1.00 0.00 C ATOM 362 OE1 GLU A 27 6.482 -2.626 4.484 1.00 0.00 O ATOM 363 OE2 GLU A 27 6.381 -4.764 5.100 1.00 0.00 O ATOM 0 H GLU A 27 5.871 -3.077 -0.204 1.00 0.00 H new ATOM 0 HA GLU A 27 6.547 -5.587 0.742 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.271 -3.155 1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.666 -4.602 2.548 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.166 -5.305 2.793 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.552 -3.649 2.369 1.00 0.00 H new ATOM 370 N LYS A 28 3.278 -5.277 0.369 1.00 0.00 N ATOM 371 CA LYS A 28 2.052 -6.025 0.151 1.00 0.00 C ATOM 372 C LYS A 28 2.306 -7.122 -0.885 1.00 0.00 C ATOM 373 O LYS A 28 2.056 -8.297 -0.624 1.00 0.00 O ATOM 374 CB LYS A 28 0.907 -5.081 -0.220 1.00 0.00 C ATOM 375 CG LYS A 28 -0.404 -5.851 -0.395 1.00 0.00 C ATOM 376 CD LYS A 28 -1.136 -5.407 -1.663 1.00 0.00 C ATOM 377 CE LYS A 28 -2.521 -6.051 -1.751 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.505 -5.272 -0.967 1.00 0.00 N ATOM 0 H LYS A 28 3.151 -4.270 0.466 1.00 0.00 H new ATOM 0 HA LYS A 28 1.740 -6.521 1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.788 -4.325 0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.150 -4.554 -1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.198 -6.920 -0.445 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.043 -5.690 0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.235 -4.322 -1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.549 -5.678 -2.540 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.838 -6.105 -2.793 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.477 -7.074 -1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.440 -5.723 -1.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.209 -5.242 0.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.559 -4.303 -1.342 1.00 0.00 H new ATOM 392 N ALA A 29 2.799 -6.698 -2.039 1.00 0.00 N ATOM 393 CA ALA A 29 3.090 -7.629 -3.116 1.00 0.00 C ATOM 394 C ALA A 29 4.097 -8.671 -2.626 1.00 0.00 C ATOM 395 O ALA A 29 3.815 -9.868 -2.639 1.00 0.00 O ATOM 396 CB ALA A 29 3.596 -6.857 -4.336 1.00 0.00 C ATOM 0 H ALA A 29 3.004 -5.722 -2.252 1.00 0.00 H new ATOM 0 HA ALA A 29 2.187 -8.160 -3.418 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.814 -7.556 -5.144 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.832 -6.152 -4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.503 -6.313 -4.072 1.00 0.00 H new ATOM 402 N LEU A 30 5.252 -8.177 -2.204 1.00 0.00 N ATOM 403 CA LEU A 30 6.304 -9.050 -1.710 1.00 0.00 C ATOM 404 C LEU A 30 5.682 -10.160 -0.861 1.00 0.00 C ATOM 405 O LEU A 30 6.082 -11.319 -0.958 1.00 0.00 O ATOM 406 CB LEU A 30 7.373 -8.239 -0.975 1.00 0.00 C ATOM 407 CG LEU A 30 8.722 -8.108 -1.686 1.00 0.00 C ATOM 408 CD1 LEU A 30 9.174 -9.453 -2.255 1.00 0.00 C ATOM 409 CD2 LEU A 30 8.672 -7.019 -2.759 1.00 0.00 C ATOM 0 H LEU A 30 5.483 -7.183 -2.194 1.00 0.00 H new ATOM 0 HA LEU A 30 6.819 -9.533 -2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.981 -7.238 -0.794 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.541 -8.696 0.000 1.00 0.00 H new ATOM 0 HG LEU A 30 9.467 -7.802 -0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.135 -9.332 -2.755 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.275 -10.175 -1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.435 -9.812 -2.971 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.643 -6.946 -3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.911 -7.270 -3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.427 -6.063 -2.296 1.00 0.00 H new ATOM 421 N ALA A 31 4.714 -9.766 -0.046 1.00 0.00 N ATOM 422 CA ALA A 31 4.032 -10.713 0.820 1.00 0.00 C ATOM 423 C ALA A 31 3.209 -11.679 -0.035 1.00 0.00 C ATOM 424 O ALA A 31 3.379 -12.894 0.056 1.00 0.00 O ATOM 425 CB ALA A 31 3.173 -9.953 1.832 1.00 0.00 C ATOM 0 H ALA A 31 4.386 -8.803 0.033 1.00 0.00 H new ATOM 0 HA ALA A 31 4.753 -11.305 1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.662 -10.664 2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.809 -9.304 2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.436 -9.349 1.303 1.00 0.00 H new ATOM 431 N LEU A 32 2.335 -11.102 -0.847 1.00 0.00 N ATOM 432 CA LEU A 32 1.485 -11.896 -1.717 1.00 0.00 C ATOM 433 C LEU A 32 2.305 -13.040 -2.319 1.00 0.00 C ATOM 434 O LEU A 32 1.964 -14.209 -2.147 1.00 0.00 O ATOM 435 CB LEU A 32 0.810 -11.007 -2.764 1.00 0.00 C ATOM 436 CG LEU A 32 -0.400 -10.205 -2.282 1.00 0.00 C ATOM 437 CD1 LEU A 32 -0.289 -8.738 -2.705 1.00 0.00 C ATOM 438 CD2 LEU A 32 -1.706 -10.842 -2.760 1.00 0.00 C ATOM 0 H LEU A 32 2.197 -10.094 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 32 0.674 -12.349 -1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.552 -10.309 -3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.496 -11.635 -3.597 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.412 -10.226 -1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.162 -8.190 -2.350 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.613 -8.302 -2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.239 -8.676 -3.792 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.550 -10.252 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.719 -10.872 -3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.781 -11.856 -2.368 1.00 0.00 H new ATOM 450 N THR A 33 3.369 -12.662 -3.011 1.00 0.00 N ATOM 451 CA THR A 33 4.240 -13.641 -3.639 1.00 0.00 C ATOM 452 C THR A 33 4.798 -14.607 -2.592 1.00 0.00 C ATOM 453 O THR A 33 4.934 -15.801 -2.853 1.00 0.00 O ATOM 454 CB THR A 33 5.325 -12.885 -4.408 1.00 0.00 C ATOM 455 OG1 THR A 33 6.101 -12.260 -3.389 1.00 0.00 O ATOM 456 CG2 THR A 33 4.761 -11.716 -5.218 1.00 0.00 C ATOM 0 H THR A 33 3.648 -11.691 -3.151 1.00 0.00 H new ATOM 0 HA THR A 33 3.692 -14.261 -4.348 1.00 0.00 H new ATOM 0 HB THR A 33 5.843 -13.573 -5.076 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.504 -11.872 -2.715 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.572 -11.213 -5.745 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.036 -12.090 -5.941 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.272 -11.010 -4.546 1.00 0.00 H new ATOM 464 N GLY A 34 5.107 -14.054 -1.428 1.00 0.00 N ATOM 465 CA GLY A 34 5.648 -14.851 -0.341 1.00 0.00 C ATOM 466 C GLY A 34 7.131 -14.547 -0.122 1.00 0.00 C ATOM 467 O GLY A 34 7.927 -15.454 0.114 1.00 0.00 O ATOM 0 H GLY A 34 4.993 -13.063 -1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.093 -14.648 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.519 -15.910 -0.563 1.00 0.00 H new ATOM 471 N ASN A 35 7.459 -13.266 -0.210 1.00 0.00 N ATOM 472 CA ASN A 35 8.832 -12.830 -0.025 1.00 0.00 C ATOM 473 C ASN A 35 9.774 -13.823 -0.710 1.00 0.00 C ATOM 474 O ASN A 35 10.715 -14.319 -0.092 1.00 0.00 O ATOM 475 CB ASN A 35 9.199 -12.778 1.460 1.00 0.00 C ATOM 476 CG ASN A 35 8.521 -13.912 2.232 1.00 0.00 C ATOM 477 OD1 ASN A 35 9.080 -14.976 2.440 1.00 0.00 O ATOM 478 ND2 ASN A 35 7.289 -13.626 2.642 1.00 0.00 N ATOM 0 H ASN A 35 6.797 -12.516 -0.407 1.00 0.00 H new ATOM 0 HA ASN A 35 8.930 -11.833 -0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.281 -12.852 1.574 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.899 -11.818 1.879 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.752 -14.318 3.165 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.881 -12.715 2.434 1.00 0.00 H new ATOM 485 N GLN A 36 9.489 -14.082 -1.977 1.00 0.00 N ATOM 486 CA GLN A 36 10.298 -15.007 -2.753 1.00 0.00 C ATOM 487 C GLN A 36 11.495 -14.278 -3.367 1.00 0.00 C ATOM 488 O GLN A 36 12.599 -14.817 -3.411 1.00 0.00 O ATOM 489 CB GLN A 36 9.462 -15.695 -3.833 1.00 0.00 C ATOM 490 CG GLN A 36 8.372 -16.569 -3.210 1.00 0.00 C ATOM 491 CD GLN A 36 8.865 -18.004 -3.014 1.00 0.00 C ATOM 492 OE1 GLN A 36 9.048 -18.479 -1.905 1.00 0.00 O ATOM 493 NE2 GLN A 36 9.070 -18.665 -4.150 1.00 0.00 N ATOM 0 H GLN A 36 8.709 -13.667 -2.486 1.00 0.00 H new ATOM 0 HA GLN A 36 10.673 -15.781 -2.083 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.006 -14.944 -4.478 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.108 -16.307 -4.463 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.070 -16.150 -2.250 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.490 -16.568 -3.850 1.00 0.00 H new ATOM 0 HE21 GLN A 36 8.897 -18.207 -5.045 1.00 0.00 H new ATOM 0 HE22 GLN A 36 9.400 -19.630 -4.126 1.00 0.00 H new ATOM 502 N GLY A 37 11.235 -13.062 -3.826 1.00 0.00 N ATOM 503 CA GLY A 37 12.277 -12.254 -4.435 1.00 0.00 C ATOM 504 C GLY A 37 11.678 -11.061 -5.184 1.00 0.00 C ATOM 505 O GLY A 37 10.471 -10.833 -5.130 1.00 0.00 O ATOM 0 H GLY A 37 10.318 -12.617 -3.788 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.963 -11.898 -3.666 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.860 -12.865 -5.124 1.00 0.00 H new ATOM 509 N ILE A 38 12.550 -10.333 -5.866 1.00 0.00 N ATOM 510 CA ILE A 38 12.123 -9.170 -6.625 1.00 0.00 C ATOM 511 C ILE A 38 11.361 -9.631 -7.870 1.00 0.00 C ATOM 512 O ILE A 38 10.158 -9.403 -7.985 1.00 0.00 O ATOM 513 CB ILE A 38 13.316 -8.264 -6.935 1.00 0.00 C ATOM 514 CG1 ILE A 38 13.797 -7.541 -5.675 1.00 0.00 C ATOM 515 CG2 ILE A 38 12.984 -7.288 -8.065 1.00 0.00 C ATOM 516 CD1 ILE A 38 14.924 -6.560 -6.003 1.00 0.00 C ATOM 0 H ILE A 38 13.551 -10.526 -5.909 1.00 0.00 H new ATOM 0 HA ILE A 38 11.436 -8.562 -6.036 1.00 0.00 H new ATOM 0 HB ILE A 38 14.139 -8.889 -7.281 1.00 0.00 H new ATOM 0 HG12 ILE A 38 12.965 -7.005 -5.219 1.00 0.00 H new ATOM 0 HG13 ILE A 38 14.146 -8.270 -4.944 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.849 -6.656 -8.265 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.727 -7.847 -8.965 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.139 -6.665 -7.771 1.00 0.00 H new ATOM 0 HD11 ILE A 38 15.248 -6.059 -5.090 1.00 0.00 H new ATOM 0 HD12 ILE A 38 15.764 -7.103 -6.437 1.00 0.00 H new ATOM 0 HD13 ILE A 38 14.564 -5.818 -6.716 1.00 0.00 H new ATOM 528 N GLU A 39 12.093 -10.271 -8.769 1.00 0.00 N ATOM 529 CA GLU A 39 11.502 -10.765 -10.001 1.00 0.00 C ATOM 530 C GLU A 39 10.101 -11.319 -9.732 1.00 0.00 C ATOM 531 O GLU A 39 9.143 -10.952 -10.411 1.00 0.00 O ATOM 532 CB GLU A 39 12.395 -11.824 -10.652 1.00 0.00 C ATOM 533 CG GLU A 39 13.555 -11.173 -11.407 1.00 0.00 C ATOM 534 CD GLU A 39 14.816 -12.034 -11.323 1.00 0.00 C ATOM 535 OE1 GLU A 39 15.581 -11.828 -10.355 1.00 0.00 O ATOM 536 OE2 GLU A 39 14.988 -12.880 -12.227 1.00 0.00 O ATOM 0 H GLU A 39 13.091 -10.459 -8.669 1.00 0.00 H new ATOM 0 HA GLU A 39 11.415 -9.932 -10.699 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.785 -12.496 -9.887 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.805 -12.431 -11.338 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.278 -11.028 -12.451 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.756 -10.186 -10.991 1.00 0.00 H new ATOM 543 N ALA A 40 10.026 -12.195 -8.740 1.00 0.00 N ATOM 544 CA ALA A 40 8.759 -12.803 -8.373 1.00 0.00 C ATOM 545 C ALA A 40 7.755 -11.705 -8.018 1.00 0.00 C ATOM 546 O ALA A 40 6.637 -11.691 -8.531 1.00 0.00 O ATOM 547 CB ALA A 40 8.979 -13.787 -7.222 1.00 0.00 C ATOM 0 H ALA A 40 10.823 -12.498 -8.179 1.00 0.00 H new ATOM 0 HA ALA A 40 8.348 -13.367 -9.210 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.028 -14.243 -6.947 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.677 -14.563 -7.535 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.389 -13.256 -6.363 1.00 0.00 H new ATOM 553 N ALA A 41 8.190 -10.811 -7.142 1.00 0.00 N ATOM 554 CA ALA A 41 7.343 -9.711 -6.712 1.00 0.00 C ATOM 555 C ALA A 41 6.922 -8.889 -7.932 1.00 0.00 C ATOM 556 O ALA A 41 5.732 -8.708 -8.182 1.00 0.00 O ATOM 557 CB ALA A 41 8.086 -8.871 -5.671 1.00 0.00 C ATOM 0 H ALA A 41 9.118 -10.826 -6.718 1.00 0.00 H new ATOM 0 HA ALA A 41 6.436 -10.088 -6.240 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.451 -8.046 -5.349 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.336 -9.494 -4.812 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.001 -8.474 -6.110 1.00 0.00 H new ATOM 563 N MET A 42 7.923 -8.415 -8.659 1.00 0.00 N ATOM 564 CA MET A 42 7.672 -7.617 -9.847 1.00 0.00 C ATOM 565 C MET A 42 6.537 -8.216 -10.680 1.00 0.00 C ATOM 566 O MET A 42 5.677 -7.490 -11.177 1.00 0.00 O ATOM 567 CB MET A 42 8.944 -7.546 -10.693 1.00 0.00 C ATOM 568 CG MET A 42 9.669 -6.215 -10.484 1.00 0.00 C ATOM 569 SD MET A 42 10.011 -5.451 -12.060 1.00 0.00 S ATOM 570 CE MET A 42 11.778 -5.236 -11.924 1.00 0.00 C ATOM 0 H MET A 42 8.909 -8.568 -8.448 1.00 0.00 H new ATOM 0 HA MET A 42 7.378 -6.615 -9.533 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.607 -8.370 -10.429 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.691 -7.665 -11.747 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.057 -5.550 -9.874 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.600 -6.380 -9.941 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.024 -4.178 -12.020 1.00 0.00 H new ATOM 0 HE2 MET A 42 12.115 -5.601 -10.954 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.275 -5.797 -12.715 1.00 0.00 H new ATOM 580 N ASP A 43 6.570 -9.534 -10.806 1.00 0.00 N ATOM 581 CA ASP A 43 5.555 -10.239 -11.571 1.00 0.00 C ATOM 582 C ASP A 43 4.169 -9.836 -11.063 1.00 0.00 C ATOM 583 O ASP A 43 3.245 -9.649 -11.853 1.00 0.00 O ATOM 584 CB ASP A 43 5.696 -11.754 -11.408 1.00 0.00 C ATOM 585 CG ASP A 43 5.005 -12.587 -12.489 1.00 0.00 C ATOM 586 OD1 ASP A 43 3.785 -12.813 -12.338 1.00 0.00 O ATOM 587 OD2 ASP A 43 5.712 -12.980 -13.442 1.00 0.00 O ATOM 0 H ASP A 43 7.284 -10.133 -10.391 1.00 0.00 H new ATOM 0 HA ASP A 43 5.680 -9.976 -12.621 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.756 -12.006 -11.398 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.292 -12.039 -10.437 1.00 0.00 H new ATOM 592 N TRP A 44 4.069 -9.714 -9.747 1.00 0.00 N ATOM 593 CA TRP A 44 2.811 -9.336 -9.125 1.00 0.00 C ATOM 594 C TRP A 44 2.647 -7.822 -9.272 1.00 0.00 C ATOM 595 O TRP A 44 1.659 -7.353 -9.834 1.00 0.00 O ATOM 596 CB TRP A 44 2.757 -9.805 -7.670 1.00 0.00 C ATOM 597 CG TRP A 44 1.359 -9.751 -7.050 1.00 0.00 C ATOM 598 CD1 TRP A 44 0.431 -10.717 -7.023 1.00 0.00 C ATOM 599 CD2 TRP A 44 0.765 -8.629 -6.364 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.713 -10.301 -6.373 1.00 0.00 N ATOM 601 CE2 TRP A 44 -0.503 -8.991 -5.960 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.283 -7.350 -6.095 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -1.360 -8.131 -5.262 1.00 0.00 C ATOM 604 CZ3 TRP A 44 0.414 -6.502 -5.397 1.00 0.00 C ATOM 605 CH2 TRP A 44 -0.866 -6.852 -4.983 1.00 0.00 C ATOM 0 H TRP A 44 4.838 -9.870 -9.095 1.00 0.00 H new ATOM 0 HA TRP A 44 1.973 -9.826 -9.620 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.128 -10.828 -7.615 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.431 -9.189 -7.075 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.562 -11.698 -7.456 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.557 -10.853 -6.223 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.273 -7.046 -6.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.349 -8.438 -4.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.763 -5.507 -5.164 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.477 -6.140 -4.448 1.00 0.00 H new ATOM 616 N LEU A 45 3.630 -7.099 -8.756 1.00 0.00 N ATOM 617 CA LEU A 45 3.607 -5.648 -8.823 1.00 0.00 C ATOM 618 C LEU A 45 3.157 -5.213 -10.219 1.00 0.00 C ATOM 619 O LEU A 45 2.155 -4.514 -10.363 1.00 0.00 O ATOM 620 CB LEU A 45 4.961 -5.071 -8.405 1.00 0.00 C ATOM 621 CG LEU A 45 5.216 -4.980 -6.900 1.00 0.00 C ATOM 622 CD1 LEU A 45 6.707 -4.805 -6.605 1.00 0.00 C ATOM 623 CD2 LEU A 45 4.373 -3.871 -6.266 1.00 0.00 C ATOM 0 H LEU A 45 4.448 -7.491 -8.290 1.00 0.00 H new ATOM 0 HA LEU A 45 2.883 -5.245 -8.115 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.747 -5.682 -8.850 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.054 -4.072 -8.830 1.00 0.00 H new ATOM 0 HG LEU A 45 4.906 -5.921 -6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.860 -4.743 -5.528 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.259 -5.657 -7.001 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.066 -3.890 -7.076 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.574 -3.828 -5.196 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.628 -2.914 -6.722 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.316 -4.080 -6.429 1.00 0.00 H new ATOM 635 N MET A 46 3.920 -5.644 -11.213 1.00 0.00 N ATOM 636 CA MET A 46 3.613 -5.308 -12.593 1.00 0.00 C ATOM 637 C MET A 46 2.156 -5.638 -12.926 1.00 0.00 C ATOM 638 O MET A 46 1.551 -4.996 -13.783 1.00 0.00 O ATOM 639 CB MET A 46 4.540 -6.088 -13.527 1.00 0.00 C ATOM 640 CG MET A 46 5.868 -5.354 -13.720 1.00 0.00 C ATOM 641 SD MET A 46 6.628 -5.039 -12.136 1.00 0.00 S ATOM 642 CE MET A 46 6.398 -3.273 -12.027 1.00 0.00 C ATOM 0 H MET A 46 4.751 -6.223 -11.090 1.00 0.00 H new ATOM 0 HA MET A 46 3.764 -4.237 -12.729 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.725 -7.080 -13.116 1.00 0.00 H new ATOM 0 HB3 MET A 46 4.055 -6.229 -14.493 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.536 -5.951 -14.341 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.700 -4.414 -14.245 1.00 0.00 H new ATOM 0 HE1 MET A 46 6.162 -3.000 -10.999 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.313 -2.767 -12.336 1.00 0.00 H new ATOM 0 HE3 MET A 46 5.578 -2.972 -12.679 1.00 0.00 H new