USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 230 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 19 LYS NZ :NH3+ 180:sc= -0.0732 (180deg=-0.0732) USER MOD Single : A 26 ASN : amide:sc= -1.95 K(o=-1.9,f=-3.3!) USER MOD Single : A 35 HIS : no HE2:sc= -3.05! K(o=-3!,f=-1.3) USER MOD Single : A 39 GLN : amide:sc= -2.04! K(o=-2!,f=-1) USER MOD Single : A 42 TYR OH : rot 90:sc= 1.41 USER MOD Single : A 46 TYR OH : rot 30:sc= -0.204 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 1.127 0.288 4.649 1.00 0.00 N ATOM 38 CA PRO A 18 0.693 1.620 4.203 1.00 0.00 C ATOM 39 C PRO A 18 1.842 2.445 3.624 1.00 0.00 C ATOM 40 O PRO A 18 2.692 2.950 4.361 1.00 0.00 O ATOM 41 CB PRO A 18 0.146 2.273 5.481 1.00 0.00 C ATOM 42 CG PRO A 18 0.746 1.496 6.602 1.00 0.00 C ATOM 43 CD PRO A 18 0.904 0.093 6.092 1.00 0.00 C ATOM 0 HA PRO A 18 -0.041 1.557 3.399 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.426 3.325 5.537 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.943 2.230 5.510 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.708 1.915 6.897 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.104 1.522 7.483 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.744 -0.416 6.565 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.016 -0.509 6.285 1.00 0.00 H new ATOM 51 N LYS A 19 1.860 2.573 2.297 1.00 0.00 N ATOM 52 CA LYS A 19 2.902 3.334 1.607 1.00 0.00 C ATOM 53 C LYS A 19 2.321 4.177 0.464 1.00 0.00 C ATOM 54 O LYS A 19 3.025 4.504 -0.494 1.00 0.00 O ATOM 55 CB LYS A 19 3.980 2.385 1.068 1.00 0.00 C ATOM 56 CG LYS A 19 3.452 1.351 0.083 1.00 0.00 C ATOM 57 CD LYS A 19 4.564 0.466 -0.458 1.00 0.00 C ATOM 58 CE LYS A 19 5.202 -0.372 0.641 1.00 0.00 C ATOM 59 NZ LYS A 19 6.286 -1.247 0.115 1.00 0.00 N ATOM 0 H LYS A 19 1.164 2.159 1.678 1.00 0.00 H new ATOM 0 HA LYS A 19 3.351 4.016 2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.758 2.973 0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.448 1.869 1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.701 0.732 0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.956 1.858 -0.745 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.163 -0.191 -1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.325 1.086 -0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.608 0.286 1.410 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.439 -0.987 1.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.694 -1.801 0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.895 -1.893 -0.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.027 -0.660 -0.317 1.00 0.00 H new ATOM 73 N ARG A 20 1.037 4.534 0.572 1.00 0.00 N ATOM 74 CA ARG A 20 0.376 5.341 -0.453 1.00 0.00 C ATOM 75 C ARG A 20 0.359 6.825 -0.079 1.00 0.00 C ATOM 76 O ARG A 20 -0.579 7.548 -0.421 1.00 0.00 O ATOM 77 CB ARG A 20 -1.052 4.839 -0.696 1.00 0.00 C ATOM 78 CG ARG A 20 -1.129 3.613 -1.594 1.00 0.00 C ATOM 79 CD ARG A 20 -0.422 2.412 -0.987 1.00 0.00 C ATOM 80 NE ARG A 20 -0.448 1.254 -1.880 1.00 0.00 N ATOM 81 CZ ARG A 20 0.121 0.081 -1.598 1.00 0.00 C ATOM 82 NH1 ARG A 20 0.729 -0.111 -0.432 1.00 0.00 N ATOM 83 NH2 ARG A 20 0.071 -0.909 -2.484 1.00 0.00 N ATOM 0 H ARG A 20 0.438 4.277 1.357 1.00 0.00 H new ATOM 0 HA ARG A 20 0.950 5.235 -1.374 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.512 4.604 0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.638 5.642 -1.143 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.174 3.363 -1.776 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.683 3.845 -2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.612 2.675 -0.763 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.897 2.151 -0.041 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.931 1.349 -2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.763 0.642 0.255 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.162 -1.011 -0.224 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.402 -0.771 -3.377 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.505 -1.807 -2.271 1.00 0.00 H new ATOM 114 N VAL A 22 2.453 9.080 -1.205 1.00 0.00 N ATOM 115 CA VAL A 22 2.684 9.799 -2.454 1.00 0.00 C ATOM 116 C VAL A 22 1.639 9.413 -3.501 1.00 0.00 C ATOM 117 O VAL A 22 1.197 10.255 -4.286 1.00 0.00 O ATOM 118 CB VAL A 22 4.091 9.508 -3.019 1.00 0.00 C ATOM 119 CG1 VAL A 22 4.346 10.320 -4.281 1.00 0.00 C ATOM 120 CG2 VAL A 22 5.159 9.787 -1.972 1.00 0.00 C ATOM 0 HA VAL A 22 2.605 10.863 -2.232 1.00 0.00 H new ATOM 0 HB VAL A 22 4.140 8.451 -3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.343 10.098 -4.661 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.604 10.061 -5.036 1.00 0.00 H new ATOM 0 HG13 VAL A 22 4.273 11.383 -4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.143 9.576 -2.391 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.110 10.834 -1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 22 4.991 9.152 -1.102 1.00 0.00 H new ATOM 130 N CYS A 23 1.249 8.134 -3.506 1.00 0.00 N ATOM 131 CA CYS A 23 0.258 7.637 -4.457 1.00 0.00 C ATOM 132 C CYS A 23 -1.092 8.331 -4.271 1.00 0.00 C ATOM 133 O CYS A 23 -1.833 8.514 -5.236 1.00 0.00 O ATOM 134 CB CYS A 23 0.087 6.123 -4.322 1.00 0.00 C ATOM 135 SG CYS A 23 -0.990 5.397 -5.598 1.00 0.00 S ATOM 0 H CYS A 23 1.606 7.428 -2.862 1.00 0.00 H new ATOM 0 HA CYS A 23 0.625 7.865 -5.458 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.067 5.649 -4.372 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.326 5.898 -3.339 1.00 0.00 H new ATOM 157 N LEU A 25 -1.726 11.337 -3.897 1.00 0.00 N ATOM 158 CA LEU A 25 -1.739 12.519 -4.756 1.00 0.00 C ATOM 159 C LEU A 25 -2.114 12.134 -6.188 1.00 0.00 C ATOM 160 O LEU A 25 -2.909 12.818 -6.833 1.00 0.00 O ATOM 161 CB LEU A 25 -0.364 13.207 -4.724 1.00 0.00 C ATOM 162 CG LEU A 25 -0.248 14.520 -5.511 1.00 0.00 C ATOM 163 CD1 LEU A 25 -0.303 14.264 -7.010 1.00 0.00 C ATOM 164 CD2 LEU A 25 -1.342 15.492 -5.093 1.00 0.00 C ATOM 0 HA LEU A 25 -2.488 13.217 -4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.104 13.406 -3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.378 12.509 -5.110 1.00 0.00 H new ATOM 0 HG LEU A 25 0.719 14.968 -5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.219 15.210 -7.544 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.520 13.610 -7.298 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.250 13.788 -7.263 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.244 16.417 -5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.318 15.048 -5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.249 15.709 -4.029 1.00 0.00 H new ATOM 176 N ASN A 26 -1.540 11.028 -6.673 1.00 0.00 N ATOM 177 CA ASN A 26 -1.815 10.540 -8.024 1.00 0.00 C ATOM 178 C ASN A 26 -2.803 9.365 -7.993 1.00 0.00 C ATOM 179 O ASN A 26 -2.409 8.210 -7.832 1.00 0.00 O ATOM 180 CB ASN A 26 -0.505 10.147 -8.728 1.00 0.00 C ATOM 181 CG ASN A 26 0.397 9.258 -7.882 1.00 0.00 C ATOM 182 OD1 ASN A 26 0.094 8.092 -7.637 1.00 0.00 O ATOM 183 ND2 ASN A 26 1.515 9.813 -7.423 1.00 0.00 N ATOM 0 H ASN A 26 -0.881 10.454 -6.147 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.279 11.345 -8.594 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.743 9.630 -9.658 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.039 11.052 -8.997 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.155 9.268 -6.846 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.732 10.784 -7.648 1.00 0.00 H new ATOM 190 N PRO A 27 -4.115 9.652 -8.140 1.00 0.00 N ATOM 191 CA PRO A 27 -5.167 8.625 -8.118 1.00 0.00 C ATOM 192 C PRO A 27 -4.914 7.492 -9.113 1.00 0.00 C ATOM 193 O PRO A 27 -5.063 7.666 -10.324 1.00 0.00 O ATOM 194 CB PRO A 27 -6.447 9.394 -8.488 1.00 0.00 C ATOM 195 CG PRO A 27 -5.984 10.711 -9.014 1.00 0.00 C ATOM 196 CD PRO A 27 -4.681 10.995 -8.328 1.00 0.00 C ATOM 0 HA PRO A 27 -5.219 8.135 -7.146 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.026 8.854 -9.237 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.092 9.524 -7.619 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.856 10.676 -10.096 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.714 11.493 -8.805 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.033 11.626 -8.936 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.827 11.509 -7.378 1.00 0.00 H new ATOM 204 N ASP A 28 -4.534 6.330 -8.582 1.00 0.00 N ATOM 205 CA ASP A 28 -4.260 5.152 -9.401 1.00 0.00 C ATOM 206 C ASP A 28 -4.347 3.886 -8.548 1.00 0.00 C ATOM 207 O ASP A 28 -5.151 2.995 -8.832 1.00 0.00 O ATOM 208 CB ASP A 28 -2.877 5.269 -10.061 1.00 0.00 C ATOM 209 CG ASP A 28 -2.603 4.189 -11.101 1.00 0.00 C ATOM 210 OD1 ASP A 28 -3.458 3.295 -11.291 1.00 0.00 O ATOM 211 OD2 ASP A 28 -1.526 4.240 -11.730 1.00 0.00 O ATOM 0 H ASP A 28 -4.409 6.180 -7.581 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.010 5.089 -10.190 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.791 6.247 -10.534 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.110 5.220 -9.288 1.00 0.00 H new ATOM 216 N CYS A 29 -3.535 3.822 -7.487 1.00 0.00 N ATOM 217 CA CYS A 29 -3.547 2.673 -6.582 1.00 0.00 C ATOM 218 C CYS A 29 -4.826 2.682 -5.747 1.00 0.00 C ATOM 219 O CYS A 29 -5.492 1.655 -5.605 1.00 0.00 O ATOM 220 CB CYS A 29 -2.316 2.678 -5.668 1.00 0.00 C ATOM 221 SG CYS A 29 -2.191 4.128 -4.571 1.00 0.00 S ATOM 0 H CYS A 29 -2.865 4.550 -7.237 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.517 1.763 -7.182 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.331 1.776 -5.056 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.420 2.629 -6.287 1.00 0.00 H new ATOM 226 N ASP A 30 -5.177 3.861 -5.225 1.00 0.00 N ATOM 227 CA ASP A 30 -6.393 4.024 -4.434 1.00 0.00 C ATOM 228 C ASP A 30 -7.607 4.007 -5.364 1.00 0.00 C ATOM 229 O ASP A 30 -8.651 3.441 -5.035 1.00 0.00 O ATOM 230 CB ASP A 30 -6.341 5.343 -3.647 1.00 0.00 C ATOM 231 CG ASP A 30 -7.465 5.494 -2.629 1.00 0.00 C ATOM 232 OD1 ASP A 30 -8.255 4.541 -2.447 1.00 0.00 O ATOM 233 OD2 ASP A 30 -7.546 6.571 -2.002 1.00 0.00 O ATOM 0 H ASP A 30 -4.633 4.716 -5.338 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.475 3.203 -3.722 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.384 5.410 -3.130 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.384 6.176 -4.348 1.00 0.00 H new ATOM 238 N GLU A 31 -7.440 4.617 -6.542 1.00 0.00 N ATOM 239 CA GLU A 31 -8.492 4.670 -7.553 1.00 0.00 C ATOM 240 C GLU A 31 -8.850 3.263 -8.049 1.00 0.00 C ATOM 241 O GLU A 31 -9.948 3.043 -8.564 1.00 0.00 O ATOM 242 CB GLU A 31 -8.038 5.545 -8.725 1.00 0.00 C ATOM 243 CG GLU A 31 -9.086 5.722 -9.813 1.00 0.00 C ATOM 244 CD GLU A 31 -8.606 6.613 -10.944 1.00 0.00 C ATOM 245 OE1 GLU A 31 -7.606 6.253 -11.602 1.00 0.00 O ATOM 246 OE2 GLU A 31 -9.228 7.671 -11.170 1.00 0.00 O ATOM 0 H GLU A 31 -6.576 5.084 -6.817 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.384 5.105 -7.102 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.757 6.527 -8.344 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.143 5.106 -9.166 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.357 4.745 -10.214 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.989 6.149 -9.377 1.00 0.00 H new ATOM 253 N LEU A 32 -7.918 2.312 -7.882 1.00 0.00 N ATOM 254 CA LEU A 32 -8.133 0.926 -8.303 1.00 0.00 C ATOM 255 C LEU A 32 -9.402 0.341 -7.671 1.00 0.00 C ATOM 256 O LEU A 32 -10.028 -0.552 -8.244 1.00 0.00 O ATOM 257 CB LEU A 32 -6.921 0.066 -7.926 1.00 0.00 C ATOM 258 CG LEU A 32 -6.944 -1.368 -8.460 1.00 0.00 C ATOM 259 CD1 LEU A 32 -6.884 -1.375 -9.980 1.00 0.00 C ATOM 260 CD2 LEU A 32 -5.795 -2.175 -7.874 1.00 0.00 C ATOM 0 H LEU A 32 -7.007 2.482 -7.457 1.00 0.00 H new ATOM 0 HA LEU A 32 -8.259 0.921 -9.386 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.020 0.558 -8.292 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.846 0.030 -6.839 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.881 -1.833 -8.153 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.901 -2.404 -10.340 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.742 -0.836 -10.381 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.965 -0.891 -10.310 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.828 -3.192 -8.265 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.848 -1.711 -8.148 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.885 -2.201 -6.788 1.00 0.00 H new ATOM 272 N ALA A 33 -9.776 0.854 -6.490 1.00 0.00 N ATOM 273 CA ALA A 33 -10.972 0.392 -5.779 1.00 0.00 C ATOM 274 C ALA A 33 -12.220 0.427 -6.665 1.00 0.00 C ATOM 275 O ALA A 33 -13.189 -0.288 -6.402 1.00 0.00 O ATOM 276 CB ALA A 33 -11.194 1.228 -4.526 1.00 0.00 C ATOM 0 H ALA A 33 -9.264 1.592 -6.007 1.00 0.00 H new ATOM 0 HA ALA A 33 -10.802 -0.647 -5.497 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -12.085 0.875 -4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -10.330 1.135 -3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -11.326 2.273 -4.805 1.00 0.00 H new ATOM 282 N ASP A 34 -12.190 1.262 -7.712 1.00 0.00 N ATOM 283 CA ASP A 34 -13.310 1.396 -8.643 1.00 0.00 C ATOM 284 C ASP A 34 -13.909 0.034 -9.008 1.00 0.00 C ATOM 285 O ASP A 34 -15.130 -0.131 -8.989 1.00 0.00 O ATOM 286 CB ASP A 34 -12.848 2.127 -9.912 1.00 0.00 C ATOM 287 CG ASP A 34 -13.982 2.411 -10.884 1.00 0.00 C ATOM 288 OD1 ASP A 34 -14.540 1.448 -11.453 1.00 0.00 O ATOM 289 OD2 ASP A 34 -14.311 3.600 -11.077 1.00 0.00 O ATOM 0 H ASP A 34 -11.393 1.858 -7.934 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.089 1.978 -8.150 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.375 3.068 -9.630 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.089 1.527 -10.414 1.00 0.00 H new ATOM 294 N HIS A 35 -13.052 -0.934 -9.347 1.00 0.00 N ATOM 295 CA HIS A 35 -13.526 -2.268 -9.723 1.00 0.00 C ATOM 296 C HIS A 35 -12.906 -3.396 -8.882 1.00 0.00 C ATOM 297 O HIS A 35 -13.448 -4.502 -8.857 1.00 0.00 O ATOM 298 CB HIS A 35 -13.292 -2.529 -11.220 1.00 0.00 C ATOM 299 CG HIS A 35 -11.856 -2.486 -11.661 1.00 0.00 C ATOM 300 ND1 HIS A 35 -11.468 -2.759 -12.957 1.00 0.00 N ATOM 301 CD2 HIS A 35 -10.717 -2.203 -10.985 1.00 0.00 C ATOM 302 CE1 HIS A 35 -10.156 -2.647 -13.056 1.00 0.00 C ATOM 303 NE2 HIS A 35 -9.676 -2.310 -11.875 1.00 0.00 N ATOM 0 H HIS A 35 -12.039 -0.821 -9.369 1.00 0.00 H new ATOM 0 HA HIS A 35 -14.596 -2.277 -9.516 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -13.703 -3.507 -11.470 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.853 -1.791 -11.793 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -12.097 -3.009 -13.720 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.641 -1.942 -9.940 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.575 -2.805 -13.952 1.00 0.00 H new ATOM 312 N ILE A 36 -11.785 -3.136 -8.194 1.00 0.00 N ATOM 313 CA ILE A 36 -11.149 -4.173 -7.374 1.00 0.00 C ATOM 314 C ILE A 36 -10.536 -3.608 -6.085 1.00 0.00 C ATOM 315 O ILE A 36 -10.890 -4.047 -4.989 1.00 0.00 O ATOM 316 CB ILE A 36 -10.079 -4.972 -8.168 1.00 0.00 C ATOM 317 CG1 ILE A 36 -8.964 -4.056 -8.691 1.00 0.00 C ATOM 318 CG2 ILE A 36 -10.730 -5.729 -9.318 1.00 0.00 C ATOM 319 CD1 ILE A 36 -7.960 -4.762 -9.577 1.00 0.00 C ATOM 0 H ILE A 36 -11.309 -2.234 -8.189 1.00 0.00 H new ATOM 0 HA ILE A 36 -11.949 -4.858 -7.093 1.00 0.00 H new ATOM 0 HB ILE A 36 -9.624 -5.689 -7.485 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.413 -3.235 -9.249 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.440 -3.616 -7.843 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -9.968 -6.284 -9.865 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -11.472 -6.423 -8.923 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -11.217 -5.022 -9.990 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.203 -4.051 -9.908 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -7.482 -5.566 -9.017 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.471 -5.179 -10.445 1.00 0.00 H new ATOM 331 N GLY A 37 -9.628 -2.637 -6.215 1.00 0.00 N ATOM 332 CA GLY A 37 -8.992 -2.037 -5.050 1.00 0.00 C ATOM 333 C GLY A 37 -8.272 -3.044 -4.167 1.00 0.00 C ATOM 334 O GLY A 37 -8.729 -3.338 -3.061 1.00 0.00 O ATOM 0 H GLY A 37 -9.322 -2.255 -7.110 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.279 -1.283 -5.383 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.748 -1.522 -4.458 1.00 0.00 H new ATOM 338 N PHE A 38 -7.142 -3.568 -4.649 1.00 0.00 N ATOM 339 CA PHE A 38 -6.358 -4.538 -3.886 1.00 0.00 C ATOM 340 C PHE A 38 -4.962 -3.992 -3.574 1.00 0.00 C ATOM 341 O PHE A 38 -4.763 -3.340 -2.548 1.00 0.00 O ATOM 342 CB PHE A 38 -6.256 -5.874 -4.637 1.00 0.00 C ATOM 343 CG PHE A 38 -7.535 -6.662 -4.664 1.00 0.00 C ATOM 344 CD1 PHE A 38 -8.662 -6.163 -5.293 1.00 0.00 C ATOM 345 CD2 PHE A 38 -7.607 -7.905 -4.058 1.00 0.00 C ATOM 346 CE1 PHE A 38 -9.838 -6.888 -5.317 1.00 0.00 C ATOM 347 CE2 PHE A 38 -8.779 -8.636 -4.078 1.00 0.00 C ATOM 348 CZ PHE A 38 -9.897 -8.126 -4.709 1.00 0.00 C ATOM 0 H PHE A 38 -6.752 -3.336 -5.562 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.875 -4.714 -2.942 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.940 -5.679 -5.662 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.478 -6.481 -4.174 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -8.622 -5.195 -5.771 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.736 -8.308 -3.563 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -10.710 -6.486 -5.811 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.821 -9.604 -3.601 1.00 0.00 H new ATOM 0 HZ PHE A 38 -10.815 -8.694 -4.727 1.00 0.00 H new ATOM 358 N GLN A 39 -3.998 -4.262 -4.461 1.00 0.00 N ATOM 359 CA GLN A 39 -2.620 -3.800 -4.278 1.00 0.00 C ATOM 360 C GLN A 39 -1.758 -4.138 -5.500 1.00 0.00 C ATOM 361 O GLN A 39 -0.601 -4.545 -5.364 1.00 0.00 O ATOM 362 CB GLN A 39 -2.014 -4.429 -3.016 1.00 0.00 C ATOM 363 CG GLN A 39 -1.996 -5.952 -3.039 1.00 0.00 C ATOM 364 CD GLN A 39 -1.339 -6.552 -1.810 1.00 0.00 C ATOM 365 OE1 GLN A 39 -1.810 -6.367 -0.687 1.00 0.00 O ATOM 366 NE2 GLN A 39 -0.243 -7.274 -2.015 1.00 0.00 N ATOM 0 H GLN A 39 -4.149 -4.800 -5.315 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.639 -2.716 -4.164 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.994 -4.064 -2.893 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.580 -4.094 -2.146 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.019 -6.322 -3.115 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.467 -6.291 -3.930 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.113 -7.402 -2.962 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.242 -7.700 -1.225 1.00 0.00 H new ATOM 375 N GLU A 40 -2.331 -3.973 -6.692 1.00 0.00 N ATOM 376 CA GLU A 40 -1.623 -4.267 -7.937 1.00 0.00 C ATOM 377 C GLU A 40 -1.286 -2.990 -8.709 1.00 0.00 C ATOM 378 O GLU A 40 -0.208 -2.882 -9.297 1.00 0.00 O ATOM 379 CB GLU A 40 -2.459 -5.209 -8.812 1.00 0.00 C ATOM 380 CG GLU A 40 -3.841 -4.669 -9.157 1.00 0.00 C ATOM 381 CD GLU A 40 -4.625 -5.597 -10.065 1.00 0.00 C ATOM 382 OE1 GLU A 40 -4.919 -6.736 -9.642 1.00 0.00 O ATOM 383 OE2 GLU A 40 -4.946 -5.185 -11.199 1.00 0.00 O ATOM 0 H GLU A 40 -3.285 -3.637 -6.821 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.684 -4.756 -7.677 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.916 -5.407 -9.736 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.571 -6.163 -8.297 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.403 -4.508 -8.237 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.736 -3.698 -9.641 1.00 0.00 H new ATOM 390 N ALA A 41 -2.213 -2.027 -8.707 1.00 0.00 N ATOM 391 CA ALA A 41 -2.016 -0.760 -9.409 1.00 0.00 C ATOM 392 C ALA A 41 -0.746 -0.055 -8.938 1.00 0.00 C ATOM 393 O ALA A 41 0.123 0.269 -9.746 1.00 0.00 O ATOM 394 CB ALA A 41 -3.228 0.143 -9.221 1.00 0.00 C ATOM 0 H ALA A 41 -3.109 -2.104 -8.225 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.901 -0.979 -10.471 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.067 1.083 -9.749 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.115 -0.350 -9.620 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.371 0.344 -8.159 1.00 0.00 H new ATOM 400 N TYR A 42 -0.650 0.173 -7.625 1.00 0.00 N ATOM 401 CA TYR A 42 0.510 0.838 -7.023 1.00 0.00 C ATOM 402 C TYR A 42 1.829 0.242 -7.523 1.00 0.00 C ATOM 403 O TYR A 42 2.781 0.973 -7.799 1.00 0.00 O ATOM 404 CB TYR A 42 0.424 0.736 -5.494 1.00 0.00 C ATOM 405 CG TYR A 42 1.566 1.398 -4.751 1.00 0.00 C ATOM 406 CD1 TYR A 42 2.825 0.811 -4.702 1.00 0.00 C ATOM 407 CD2 TYR A 42 1.382 2.610 -4.096 1.00 0.00 C ATOM 408 CE1 TYR A 42 3.865 1.411 -4.020 1.00 0.00 C ATOM 409 CE2 TYR A 42 2.418 3.217 -3.414 1.00 0.00 C ATOM 410 CZ TYR A 42 3.657 2.614 -3.378 1.00 0.00 C ATOM 411 OH TYR A 42 4.692 3.214 -2.697 1.00 0.00 O ATOM 0 H TYR A 42 -1.369 -0.096 -6.953 1.00 0.00 H new ATOM 0 HA TYR A 42 0.494 1.886 -7.322 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.514 1.184 -5.166 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.389 -0.317 -5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.993 -0.130 -5.206 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.412 3.085 -4.121 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.837 0.941 -3.989 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.258 4.159 -2.911 1.00 0.00 H new ATOM 0 HH TYR A 42 5.186 3.803 -3.305 1.00 0.00 H new ATOM 421 N ARG A 43 1.876 -1.086 -7.631 1.00 0.00 N ATOM 422 CA ARG A 43 3.077 -1.790 -8.088 1.00 0.00 C ATOM 423 C ARG A 43 3.481 -1.384 -9.510 1.00 0.00 C ATOM 424 O ARG A 43 4.670 -1.309 -9.823 1.00 0.00 O ATOM 425 CB ARG A 43 2.854 -3.304 -8.031 1.00 0.00 C ATOM 426 CG ARG A 43 2.484 -3.815 -6.646 1.00 0.00 C ATOM 427 CD ARG A 43 2.288 -5.324 -6.638 1.00 0.00 C ATOM 428 NE ARG A 43 3.526 -6.046 -6.935 1.00 0.00 N ATOM 429 CZ ARG A 43 3.623 -7.377 -6.977 1.00 0.00 C ATOM 430 NH1 ARG A 43 2.558 -8.140 -6.740 1.00 0.00 N ATOM 431 NH2 ARG A 43 4.790 -7.947 -7.255 1.00 0.00 N ATOM 0 H ARG A 43 1.092 -1.700 -7.407 1.00 0.00 H new ATOM 0 HA ARG A 43 3.890 -1.508 -7.418 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.063 -3.573 -8.731 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.760 -3.809 -8.365 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.267 -3.546 -5.937 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.569 -3.327 -6.310 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.914 -5.634 -5.662 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.528 -5.593 -7.371 1.00 0.00 H new ATOM 0 HE ARG A 43 4.366 -5.499 -7.121 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.659 -7.708 -6.524 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.641 -9.156 -6.774 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.610 -7.368 -7.436 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.866 -8.964 -7.288 1.00 0.00 H new ATOM 445 N ARG A 44 2.488 -1.138 -10.368 1.00 0.00 N ATOM 446 CA ARG A 44 2.741 -0.757 -11.761 1.00 0.00 C ATOM 447 C ARG A 44 3.576 0.521 -11.886 1.00 0.00 C ATOM 448 O ARG A 44 4.395 0.635 -12.799 1.00 0.00 O ATOM 449 CB ARG A 44 1.422 -0.572 -12.518 1.00 0.00 C ATOM 450 CG ARG A 44 0.663 -1.865 -12.763 1.00 0.00 C ATOM 451 CD ARG A 44 -0.598 -1.615 -13.578 1.00 0.00 C ATOM 452 NE ARG A 44 -1.266 -2.858 -13.971 1.00 0.00 N ATOM 453 CZ ARG A 44 -1.866 -3.695 -13.120 1.00 0.00 C ATOM 454 NH1 ARG A 44 -1.919 -3.418 -11.821 1.00 0.00 N ATOM 455 NH2 ARG A 44 -2.426 -4.812 -13.574 1.00 0.00 N ATOM 0 H ARG A 44 1.500 -1.196 -10.123 1.00 0.00 H new ATOM 0 HA ARG A 44 3.314 -1.573 -12.201 1.00 0.00 H new ATOM 0 HB2 ARG A 44 0.785 0.110 -11.955 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.629 -0.097 -13.477 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.304 -2.573 -13.288 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.399 -2.321 -11.809 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.288 -1.004 -12.996 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.343 -1.045 -14.471 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.274 -3.101 -14.962 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.499 -2.559 -11.465 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.380 -4.064 -11.180 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.397 -5.029 -14.570 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.885 -5.452 -12.926 1.00 0.00 H new ATOM 469 N PHE A 45 3.361 1.485 -10.987 1.00 0.00 N ATOM 470 CA PHE A 45 4.101 2.749 -11.043 1.00 0.00 C ATOM 471 C PHE A 45 5.023 2.959 -9.832 1.00 0.00 C ATOM 472 O PHE A 45 5.472 4.079 -9.578 1.00 0.00 O ATOM 473 CB PHE A 45 3.142 3.941 -11.219 1.00 0.00 C ATOM 474 CG PHE A 45 2.005 4.007 -10.230 1.00 0.00 C ATOM 475 CD1 PHE A 45 1.007 3.046 -10.225 1.00 0.00 C ATOM 476 CD2 PHE A 45 1.932 5.041 -9.313 1.00 0.00 C ATOM 477 CE1 PHE A 45 -0.037 3.114 -9.325 1.00 0.00 C ATOM 478 CE2 PHE A 45 0.890 5.113 -8.409 1.00 0.00 C ATOM 479 CZ PHE A 45 -0.095 4.148 -8.416 1.00 0.00 C ATOM 0 H PHE A 45 2.690 1.417 -10.222 1.00 0.00 H new ATOM 0 HA PHE A 45 4.749 2.690 -11.918 1.00 0.00 H new ATOM 0 HB2 PHE A 45 3.718 4.863 -11.146 1.00 0.00 H new ATOM 0 HB3 PHE A 45 2.724 3.904 -12.225 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.047 2.233 -10.935 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.699 5.801 -9.304 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.808 2.358 -9.333 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.847 5.924 -7.697 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.911 4.203 -7.710 1.00 0.00 H new ATOM 489 N TYR A 46 5.333 1.877 -9.111 1.00 0.00 N ATOM 490 CA TYR A 46 6.234 1.944 -7.956 1.00 0.00 C ATOM 491 C TYR A 46 7.115 0.700 -7.883 1.00 0.00 C ATOM 492 O TYR A 46 8.340 0.791 -7.982 1.00 0.00 O ATOM 493 CB TYR A 46 5.463 2.102 -6.641 1.00 0.00 C ATOM 494 CG TYR A 46 5.048 3.524 -6.329 1.00 0.00 C ATOM 495 CD1 TYR A 46 4.023 4.145 -7.029 1.00 0.00 C ATOM 496 CD2 TYR A 46 5.692 4.247 -5.333 1.00 0.00 C ATOM 497 CE1 TYR A 46 3.652 5.445 -6.743 1.00 0.00 C ATOM 498 CE2 TYR A 46 5.325 5.546 -5.041 1.00 0.00 C ATOM 499 CZ TYR A 46 4.305 6.140 -5.750 1.00 0.00 C ATOM 500 OH TYR A 46 3.937 7.435 -5.465 1.00 0.00 O ATOM 0 H TYR A 46 4.973 0.943 -9.307 1.00 0.00 H new ATOM 0 HA TYR A 46 6.862 2.824 -8.093 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.572 1.476 -6.679 1.00 0.00 H new ATOM 0 HB3 TYR A 46 6.081 1.729 -5.824 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.508 3.604 -7.809 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.494 3.785 -4.777 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.852 5.914 -7.297 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.835 6.093 -4.261 1.00 0.00 H new ATOM 0 HH TYR A 46 2.984 7.554 -5.659 1.00 0.00 H new ATOM 510 N GLY A 47 6.480 -0.460 -7.705 1.00 0.00 N ATOM 511 CA GLY A 47 7.212 -1.711 -7.615 1.00 0.00 C ATOM 512 C GLY A 47 6.905 -2.464 -6.334 1.00 0.00 C ATOM 513 O GLY A 47 6.193 -3.470 -6.363 1.00 0.00 O ATOM 0 H GLY A 47 5.468 -0.553 -7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.963 -2.338 -8.471 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.282 -1.509 -7.668 1.00 0.00 H new ATOM 517 N PRO A 48 7.429 -1.994 -5.183 1.00 0.00 N ATOM 518 CA PRO A 48 7.195 -2.638 -3.886 1.00 0.00 C ATOM 519 C PRO A 48 5.764 -2.430 -3.392 1.00 0.00 C ATOM 520 O PRO A 48 5.365 -1.310 -3.068 1.00 0.00 O ATOM 521 CB PRO A 48 8.195 -1.943 -2.959 1.00 0.00 C ATOM 522 CG PRO A 48 8.411 -0.603 -3.572 1.00 0.00 C ATOM 523 CD PRO A 48 8.284 -0.797 -5.059 1.00 0.00 C ATOM 0 HA PRO A 48 7.325 -3.719 -3.933 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.802 -1.856 -1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 48 9.128 -2.503 -2.892 1.00 0.00 H new ATOM 0 HG2 PRO A 48 7.675 0.115 -3.209 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.394 -0.210 -3.313 1.00 0.00 H new ATOM 0 HD2 PRO A 48 7.831 0.070 -5.539 1.00 0.00 H new ATOM 0 HD3 PRO A 48 9.256 -0.949 -5.528 1.00 0.00 H new ATOM 531 N VAL A 49 4.995 -3.518 -3.345 1.00 0.00 N ATOM 532 CA VAL A 49 3.605 -3.458 -2.899 1.00 0.00 C ATOM 533 C VAL A 49 3.507 -3.092 -1.415 1.00 0.00 C ATOM 534 O VAL A 49 4.286 -3.645 -0.609 1.00 0.00 O ATOM 535 CB VAL A 49 2.869 -4.794 -3.155 1.00 0.00 C ATOM 536 CG1 VAL A 49 3.500 -5.934 -2.366 1.00 0.00 C ATOM 537 CG2 VAL A 49 1.389 -4.663 -2.827 1.00 0.00 C ATOM 538 OXT VAL A 49 2.653 -2.248 -1.074 1.00 0.00 O ATOM 0 H VAL A 49 5.312 -4.451 -3.610 1.00 0.00 H new ATOM 0 HA VAL A 49 3.122 -2.676 -3.484 1.00 0.00 H new ATOM 0 HB VAL A 49 2.966 -5.031 -4.214 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.960 -6.859 -2.568 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.542 -6.050 -2.664 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.451 -5.710 -1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.889 -5.614 -3.014 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.271 -4.391 -1.778 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.944 -3.890 -3.454 1.00 0.00 H new