USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= 0.0603 (180deg=-0.35) USER MOD Single : A 19 LYS NZ :NH3+ 134:sc= -0.179 (180deg=-1.07) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 93:sc= 0.831 USER MOD Single : A 28 ASN :FLIP amide:sc= -5.96! C(o=-8!,f=-6!) USER MOD Single : A 29 THR OG1 : rot -48:sc= -0.491 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.769 USER MOD Single : A 39 CYS SG : rot 150:sc= -4.2! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 4.895 4.658 2.570 1.00 0.00 N ATOM 100 CA LEU A 15 4.251 4.618 1.260 1.00 0.00 C ATOM 101 C LEU A 15 2.923 5.369 1.298 1.00 0.00 C ATOM 102 O LEU A 15 1.868 4.794 1.040 1.00 0.00 O ATOM 103 CB LEU A 15 3.998 3.165 0.838 1.00 0.00 C ATOM 104 CG LEU A 15 5.246 2.315 1.101 1.00 0.00 C ATOM 105 CD1 LEU A 15 4.888 0.833 0.963 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.337 2.665 0.085 1.00 0.00 C ATOM 0 HA LEU A 15 4.914 5.095 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.150 2.760 1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.738 3.125 -0.220 1.00 0.00 H new ATOM 0 HG LEU A 15 5.611 2.516 2.108 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.774 0.226 1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.114 0.577 1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.521 0.640 -0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.221 2.058 0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.973 2.467 -0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.595 3.720 0.177 1.00 0.00 H new ATOM 118 N SER A 16 2.984 6.659 1.626 1.00 0.00 N ATOM 119 CA SER A 16 1.779 7.482 1.695 1.00 0.00 C ATOM 120 C SER A 16 0.820 7.116 0.567 1.00 0.00 C ATOM 121 O SER A 16 -0.361 6.862 0.799 1.00 0.00 O ATOM 122 CB SER A 16 2.150 8.961 1.594 1.00 0.00 C ATOM 123 OG SER A 16 1.052 9.685 1.057 1.00 0.00 O ATOM 0 H SER A 16 3.849 7.153 1.847 1.00 0.00 H new ATOM 0 HA SER A 16 1.288 7.298 2.650 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.411 9.350 2.578 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.027 9.085 0.959 1.00 0.00 H new ATOM 0 HG SER A 16 1.286 10.634 0.992 1.00 0.00 H new ATOM 129 N LYS A 17 1.344 7.081 -0.652 1.00 0.00 N ATOM 130 CA LYS A 17 0.538 6.731 -1.813 1.00 0.00 C ATOM 131 C LYS A 17 1.447 6.392 -2.987 1.00 0.00 C ATOM 132 O LYS A 17 2.341 7.164 -3.336 1.00 0.00 O ATOM 133 CB LYS A 17 -0.379 7.902 -2.185 1.00 0.00 C ATOM 134 CG LYS A 17 -1.120 7.596 -3.491 1.00 0.00 C ATOM 135 CD LYS A 17 -1.867 6.264 -3.368 1.00 0.00 C ATOM 136 CE LYS A 17 -3.009 6.218 -4.386 1.00 0.00 C ATOM 137 NZ LYS A 17 -2.496 6.622 -5.726 1.00 0.00 N ATOM 0 H LYS A 17 2.320 7.290 -0.861 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.076 5.863 -1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.096 8.081 -1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.209 8.813 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.823 8.398 -3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.412 7.551 -4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.181 5.434 -3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.262 6.149 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.428 5.213 -4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.814 6.885 -4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.161 6.308 -6.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.401 7.657 -5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.567 6.183 -5.889 1.00 0.00 H new ATOM 151 N TRP A 18 1.213 5.231 -3.592 1.00 0.00 N ATOM 152 CA TRP A 18 2.015 4.783 -4.727 1.00 0.00 C ATOM 153 C TRP A 18 1.116 4.545 -5.939 1.00 0.00 C ATOM 154 O TRP A 18 -0.106 4.469 -5.808 1.00 0.00 O ATOM 155 CB TRP A 18 2.741 3.478 -4.363 1.00 0.00 C ATOM 156 CG TRP A 18 4.112 3.764 -3.817 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.431 4.792 -2.996 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.347 3.020 -4.035 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.781 4.729 -2.702 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.388 3.655 -3.319 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.661 1.870 -4.778 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.695 3.164 -3.339 1.00 0.00 C ATOM 163 CZ3 TRP A 18 6.973 1.373 -4.801 1.00 0.00 C ATOM 164 CH2 TRP A 18 7.988 2.020 -4.084 1.00 0.00 C ATOM 0 H TRP A 18 0.475 4.583 -3.316 1.00 0.00 H new ATOM 0 HA TRP A 18 2.748 5.552 -4.970 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.159 2.926 -3.625 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.821 2.843 -5.245 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.743 5.540 -2.630 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.268 5.395 -2.102 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.887 1.364 -5.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.473 3.665 -2.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.202 0.487 -5.375 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.996 1.634 -4.108 1.00 0.00 H new ATOM 175 N LYS A 19 1.725 4.423 -7.115 1.00 0.00 N ATOM 176 CA LYS A 19 0.963 4.187 -8.338 1.00 0.00 C ATOM 177 C LYS A 19 1.013 2.710 -8.719 1.00 0.00 C ATOM 178 O LYS A 19 1.852 1.958 -8.221 1.00 0.00 O ATOM 179 CB LYS A 19 1.529 5.035 -9.483 1.00 0.00 C ATOM 180 CG LYS A 19 1.905 6.421 -8.956 1.00 0.00 C ATOM 181 CD LYS A 19 0.676 7.083 -8.329 1.00 0.00 C ATOM 182 CE LYS A 19 0.948 8.573 -8.119 1.00 0.00 C ATOM 183 NZ LYS A 19 1.197 9.224 -9.436 1.00 0.00 N ATOM 0 H LYS A 19 2.735 4.483 -7.247 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.074 4.471 -8.160 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.405 4.548 -9.912 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.792 5.126 -10.281 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.702 6.336 -8.217 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.288 7.038 -9.768 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.191 6.949 -8.975 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.441 6.608 -7.377 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.098 9.042 -7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.810 8.707 -7.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.654 10.109 -9.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.211 9.433 -9.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.900 8.585 -10.201 1.00 0.00 H new ATOM 197 N TYR A 20 0.107 2.298 -9.599 1.00 0.00 N ATOM 198 CA TYR A 20 0.056 0.907 -10.035 1.00 0.00 C ATOM 199 C TYR A 20 1.312 0.544 -10.822 1.00 0.00 C ATOM 200 O TYR A 20 1.852 -0.554 -10.680 1.00 0.00 O ATOM 201 CB TYR A 20 -1.180 0.679 -10.908 1.00 0.00 C ATOM 202 CG TYR A 20 -1.189 -0.745 -11.409 1.00 0.00 C ATOM 203 CD1 TYR A 20 -1.633 -1.778 -10.574 1.00 0.00 C ATOM 204 CD2 TYR A 20 -0.751 -1.034 -12.708 1.00 0.00 C ATOM 205 CE1 TYR A 20 -1.641 -3.098 -11.039 1.00 0.00 C ATOM 206 CE2 TYR A 20 -0.760 -2.355 -13.172 1.00 0.00 C ATOM 207 CZ TYR A 20 -1.204 -3.386 -12.337 1.00 0.00 C ATOM 208 OH TYR A 20 -1.213 -4.689 -12.795 1.00 0.00 O ATOM 0 H TYR A 20 -0.597 2.902 -10.022 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.000 0.271 -9.152 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.085 0.879 -10.334 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.176 1.372 -11.750 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.969 -1.556 -9.572 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.406 -0.238 -13.351 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.985 -3.895 -10.396 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.424 -2.578 -14.174 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.880 -4.714 -13.716 1.00 0.00 H new ATOM 218 N ALA A 21 1.767 1.474 -11.656 1.00 0.00 N ATOM 219 CA ALA A 21 2.956 1.245 -12.470 1.00 0.00 C ATOM 220 C ALA A 21 4.170 0.945 -11.596 1.00 0.00 C ATOM 221 O ALA A 21 4.810 -0.098 -11.749 1.00 0.00 O ATOM 222 CB ALA A 21 3.239 2.477 -13.331 1.00 0.00 C ATOM 0 H ALA A 21 1.333 2.388 -11.786 1.00 0.00 H new ATOM 0 HA ALA A 21 2.769 0.382 -13.110 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.128 2.301 -13.937 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.387 2.668 -13.983 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.404 3.341 -12.687 1.00 0.00 H new ATOM 228 N GLU A 22 4.492 1.863 -10.692 1.00 0.00 N ATOM 229 CA GLU A 22 5.642 1.680 -9.812 1.00 0.00 C ATOM 230 C GLU A 22 5.443 0.477 -8.896 1.00 0.00 C ATOM 231 O GLU A 22 6.389 -0.256 -8.609 1.00 0.00 O ATOM 232 CB GLU A 22 5.870 2.939 -8.971 1.00 0.00 C ATOM 233 CG GLU A 22 4.645 3.199 -8.097 1.00 0.00 C ATOM 234 CD GLU A 22 4.750 4.575 -7.448 1.00 0.00 C ATOM 235 OE1 GLU A 22 4.984 5.532 -8.168 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.596 4.653 -6.240 1.00 0.00 O ATOM 0 H GLU A 22 3.980 2.733 -10.549 1.00 0.00 H new ATOM 0 HA GLU A 22 6.518 1.499 -10.435 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.755 2.817 -8.347 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.054 3.795 -9.621 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.739 3.140 -8.700 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.567 2.430 -7.328 1.00 0.00 H new ATOM 243 N LEU A 23 4.210 0.275 -8.436 1.00 0.00 N ATOM 244 CA LEU A 23 3.920 -0.850 -7.552 1.00 0.00 C ATOM 245 C LEU A 23 4.348 -2.161 -8.204 1.00 0.00 C ATOM 246 O LEU A 23 5.133 -2.921 -7.639 1.00 0.00 O ATOM 247 CB LEU A 23 2.415 -0.898 -7.240 1.00 0.00 C ATOM 248 CG LEU A 23 2.131 -0.225 -5.890 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.669 0.228 -5.842 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.389 -1.218 -4.752 1.00 0.00 C ATOM 0 H LEU A 23 3.408 0.865 -8.656 1.00 0.00 H new ATOM 0 HA LEU A 23 4.478 -0.716 -6.625 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.856 -0.395 -8.030 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.074 -1.933 -7.217 1.00 0.00 H new ATOM 0 HG LEU A 23 2.787 0.638 -5.775 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.467 0.706 -4.883 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.481 0.938 -6.648 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.016 -0.637 -5.961 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.186 -0.736 -3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.736 -2.083 -4.868 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.429 -1.543 -4.781 1.00 0.00 H new ATOM 262 N ARG A 24 3.827 -2.417 -9.400 1.00 0.00 N ATOM 263 CA ARG A 24 4.160 -3.641 -10.120 1.00 0.00 C ATOM 264 C ARG A 24 5.651 -3.699 -10.426 1.00 0.00 C ATOM 265 O ARG A 24 6.314 -4.702 -10.161 1.00 0.00 O ATOM 266 CB ARG A 24 3.364 -3.711 -11.427 1.00 0.00 C ATOM 267 CG ARG A 24 3.388 -5.146 -11.978 1.00 0.00 C ATOM 268 CD ARG A 24 2.156 -5.916 -11.489 1.00 0.00 C ATOM 269 NE ARG A 24 2.203 -6.080 -10.039 1.00 0.00 N ATOM 270 CZ ARG A 24 1.093 -6.249 -9.328 1.00 0.00 C ATOM 271 NH1 ARG A 24 -0.067 -6.269 -9.924 1.00 0.00 N ATOM 272 NH2 ARG A 24 1.164 -6.396 -8.033 1.00 0.00 N ATOM 0 H ARG A 24 3.178 -1.799 -9.888 1.00 0.00 H new ATOM 0 HA ARG A 24 3.900 -4.491 -9.489 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.335 -3.396 -11.254 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.789 -3.024 -12.159 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.405 -5.126 -13.068 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.297 -5.654 -11.654 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.249 -5.382 -11.772 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.114 -6.893 -11.971 1.00 0.00 H new ATOM 0 HE ARG A 24 3.105 -6.065 -9.563 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.122 -6.155 -10.936 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.919 -6.399 -9.378 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.071 -6.381 -7.567 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.312 -6.526 -7.487 1.00 0.00 H new ATOM 286 N ASP A 25 6.177 -2.620 -10.990 1.00 0.00 N ATOM 287 CA ASP A 25 7.592 -2.567 -11.333 1.00 0.00 C ATOM 288 C ASP A 25 8.457 -2.846 -10.108 1.00 0.00 C ATOM 289 O ASP A 25 9.315 -3.727 -10.133 1.00 0.00 O ATOM 290 CB ASP A 25 7.938 -1.190 -11.902 1.00 0.00 C ATOM 291 CG ASP A 25 9.325 -1.222 -12.535 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.460 -1.822 -13.589 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.232 -0.646 -11.956 1.00 0.00 O ATOM 0 H ASP A 25 5.651 -1.776 -11.218 1.00 0.00 H new ATOM 0 HA ASP A 25 7.792 -3.333 -12.082 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.196 -0.898 -12.645 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.908 -0.442 -11.110 1.00 0.00 H new ATOM 298 N THR A 26 8.231 -2.088 -9.042 1.00 0.00 N ATOM 299 CA THR A 26 9.005 -2.258 -7.819 1.00 0.00 C ATOM 300 C THR A 26 8.879 -3.677 -7.272 1.00 0.00 C ATOM 301 O THR A 26 9.833 -4.220 -6.717 1.00 0.00 O ATOM 302 CB THR A 26 8.535 -1.261 -6.760 1.00 0.00 C ATOM 303 OG1 THR A 26 8.370 0.017 -7.355 1.00 0.00 O ATOM 304 CG2 THR A 26 9.579 -1.179 -5.644 1.00 0.00 C ATOM 0 H THR A 26 7.523 -1.355 -8.999 1.00 0.00 H new ATOM 0 HA THR A 26 10.052 -2.075 -8.060 1.00 0.00 H new ATOM 0 HB THR A 26 7.583 -1.590 -6.343 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.442 0.123 -7.651 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.247 -0.469 -4.887 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.704 -2.162 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.531 -0.848 -6.060 1.00 0.00 H new ATOM 312 N ILE A 27 7.700 -4.276 -7.420 1.00 0.00 N ATOM 313 CA ILE A 27 7.488 -5.632 -6.917 1.00 0.00 C ATOM 314 C ILE A 27 8.106 -6.663 -7.861 1.00 0.00 C ATOM 315 O ILE A 27 8.384 -7.793 -7.459 1.00 0.00 O ATOM 316 CB ILE A 27 5.980 -5.899 -6.729 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.744 -6.560 -5.365 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.446 -6.818 -7.836 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.274 -6.968 -5.233 1.00 0.00 C ATOM 0 H ILE A 27 6.890 -3.854 -7.875 1.00 0.00 H new ATOM 0 HA ILE A 27 7.981 -5.724 -5.949 1.00 0.00 H new ATOM 0 HB ILE A 27 5.452 -4.947 -6.780 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.385 -7.435 -5.259 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.013 -5.870 -4.565 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.381 -6.992 -7.682 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.600 -6.346 -8.806 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.977 -7.770 -7.807 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.112 -7.437 -4.262 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.642 -6.084 -5.319 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.020 -7.674 -6.024 1.00 0.00 H new ATOM 331 N ASN A 28 8.315 -6.273 -9.118 1.00 0.00 N ATOM 332 CA ASN A 28 8.896 -7.182 -10.104 1.00 0.00 C ATOM 333 C ASN A 28 10.352 -6.818 -10.396 1.00 0.00 C ATOM 334 O ASN A 28 11.028 -7.506 -11.161 1.00 0.00 O ATOM 335 CB ASN A 28 8.065 -7.146 -11.400 1.00 0.00 C ATOM 336 CG ASN A 28 8.810 -6.400 -12.503 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.229 -5.185 -12.285 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 9.015 -6.939 -13.591 1.00 0.00 N flip ATOM 0 H ASN A 28 8.093 -5.343 -9.475 1.00 0.00 H new ATOM 0 HA ASN A 28 8.879 -8.192 -9.695 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.848 -8.163 -11.726 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.108 -6.661 -11.210 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.686 -7.890 -13.759 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.514 -6.435 -14.324 1.00 0.00 H new ATOM 345 N THR A 29 10.833 -5.738 -9.779 1.00 0.00 N ATOM 346 CA THR A 29 12.216 -5.305 -9.982 1.00 0.00 C ATOM 347 C THR A 29 12.992 -5.376 -8.672 1.00 0.00 C ATOM 348 O THR A 29 14.097 -5.917 -8.621 1.00 0.00 O ATOM 349 CB THR A 29 12.254 -3.867 -10.514 1.00 0.00 C ATOM 350 OG1 THR A 29 11.476 -3.032 -9.669 1.00 0.00 O ATOM 351 CG2 THR A 29 11.693 -3.814 -11.943 1.00 0.00 C ATOM 0 H THR A 29 10.293 -5.153 -9.142 1.00 0.00 H new ATOM 0 HA THR A 29 12.676 -5.971 -10.711 1.00 0.00 H new ATOM 0 HB THR A 29 13.287 -3.520 -10.527 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.609 -3.456 -9.498 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.726 -2.788 -12.309 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.293 -4.450 -12.593 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.661 -4.166 -11.942 1.00 0.00 H new ATOM 359 N SER A 30 12.405 -4.830 -7.613 1.00 0.00 N ATOM 360 CA SER A 30 13.047 -4.838 -6.303 1.00 0.00 C ATOM 361 C SER A 30 12.611 -6.069 -5.512 1.00 0.00 C ATOM 362 O SER A 30 11.669 -6.763 -5.897 1.00 0.00 O ATOM 363 CB SER A 30 12.680 -3.565 -5.537 1.00 0.00 C ATOM 364 OG SER A 30 13.737 -2.624 -5.661 1.00 0.00 O ATOM 0 H SER A 30 11.491 -4.378 -7.635 1.00 0.00 H new ATOM 0 HA SER A 30 14.128 -4.873 -6.438 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.754 -3.144 -5.930 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.504 -3.796 -4.486 1.00 0.00 H new ATOM 0 HG SER A 30 13.506 -1.806 -5.173 1.00 0.00 H new ATOM 370 N CYS A 31 13.299 -6.332 -4.407 1.00 0.00 N ATOM 371 CA CYS A 31 12.966 -7.483 -3.574 1.00 0.00 C ATOM 372 C CYS A 31 13.490 -7.291 -2.156 1.00 0.00 C ATOM 373 O CYS A 31 14.684 -7.079 -1.946 1.00 0.00 O ATOM 374 CB CYS A 31 13.570 -8.753 -4.177 1.00 0.00 C ATOM 375 SG CYS A 31 12.945 -10.197 -3.284 1.00 0.00 S ATOM 0 H CYS A 31 14.082 -5.772 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 31 11.881 -7.578 -3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.312 -8.825 -5.234 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.658 -8.716 -4.116 1.00 0.00 H new ATOM 0 HG CYS A 31 13.455 -11.278 -3.796 1.00 0.00 H new ATOM 381 N ASP A 32 12.586 -7.377 -1.188 1.00 0.00 N ATOM 382 CA ASP A 32 12.958 -7.220 0.214 1.00 0.00 C ATOM 383 C ASP A 32 11.752 -7.498 1.107 1.00 0.00 C ATOM 384 O ASP A 32 10.662 -6.980 0.868 1.00 0.00 O ATOM 385 CB ASP A 32 13.479 -5.798 0.470 1.00 0.00 C ATOM 386 CG ASP A 32 14.585 -5.823 1.521 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.344 -6.351 2.593 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.656 -5.313 1.236 1.00 0.00 O ATOM 0 H ASP A 32 11.594 -7.554 -1.346 1.00 0.00 H new ATOM 0 HA ASP A 32 13.749 -7.933 0.448 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.858 -5.369 -0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.663 -5.159 0.806 1.00 0.00 H new ATOM 393 N ILE A 33 11.955 -8.319 2.133 1.00 0.00 N ATOM 394 CA ILE A 33 10.875 -8.657 3.052 1.00 0.00 C ATOM 395 C ILE A 33 9.993 -7.439 3.319 1.00 0.00 C ATOM 396 O ILE A 33 8.771 -7.556 3.416 1.00 0.00 O ATOM 397 CB ILE A 33 11.457 -9.167 4.375 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.680 -8.318 4.762 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.878 -10.632 4.218 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.799 -8.245 6.285 1.00 0.00 C ATOM 0 H ILE A 33 12.850 -8.759 2.347 1.00 0.00 H new ATOM 0 HA ILE A 33 10.266 -9.438 2.595 1.00 0.00 H new ATOM 0 HB ILE A 33 10.701 -9.089 5.157 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.585 -8.753 4.338 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.584 -7.315 4.347 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.292 -10.994 5.159 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.010 -11.233 3.948 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.632 -10.712 3.435 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.667 -7.643 6.554 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.899 -7.790 6.699 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.916 -9.250 6.689 1.00 0.00 H new ATOM 412 N GLU A 34 10.622 -6.274 3.441 1.00 0.00 N ATOM 413 CA GLU A 34 9.887 -5.043 3.704 1.00 0.00 C ATOM 414 C GLU A 34 9.167 -4.557 2.449 1.00 0.00 C ATOM 415 O GLU A 34 7.964 -4.295 2.477 1.00 0.00 O ATOM 416 CB GLU A 34 10.850 -3.959 4.202 1.00 0.00 C ATOM 417 CG GLU A 34 11.988 -4.607 4.995 1.00 0.00 C ATOM 418 CD GLU A 34 12.597 -3.595 5.962 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.850 -3.028 6.743 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.801 -3.404 5.907 1.00 0.00 O ATOM 0 H GLU A 34 11.632 -6.157 3.362 1.00 0.00 H new ATOM 0 HA GLU A 34 9.140 -5.248 4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.254 -3.401 3.357 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.317 -3.245 4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.612 -5.468 5.547 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.754 -4.975 4.312 1.00 0.00 H new ATOM 427 N LEU A 35 9.905 -4.434 1.349 1.00 0.00 N ATOM 428 CA LEU A 35 9.312 -3.973 0.098 1.00 0.00 C ATOM 429 C LEU A 35 8.104 -4.835 -0.261 1.00 0.00 C ATOM 430 O LEU A 35 7.015 -4.322 -0.516 1.00 0.00 O ATOM 431 CB LEU A 35 10.347 -4.045 -1.038 1.00 0.00 C ATOM 432 CG LEU A 35 10.154 -2.886 -2.041 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.665 -2.689 -2.355 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.730 -1.583 -1.467 1.00 0.00 C ATOM 0 H LEU A 35 10.902 -4.644 1.298 1.00 0.00 H new ATOM 0 HA LEU A 35 8.991 -2.939 0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.353 -4.005 -0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.255 -4.999 -1.558 1.00 0.00 H new ATOM 0 HG LEU A 35 10.682 -3.140 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.548 -1.869 -3.063 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.261 -3.603 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.127 -2.455 -1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.587 -0.775 -2.184 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.218 -1.337 -0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.795 -1.711 -1.272 1.00 0.00 H new ATOM 446 N LEU A 36 8.311 -6.149 -0.283 1.00 0.00 N ATOM 447 CA LEU A 36 7.235 -7.076 -0.618 1.00 0.00 C ATOM 448 C LEU A 36 6.122 -7.013 0.422 1.00 0.00 C ATOM 449 O LEU A 36 4.953 -6.835 0.079 1.00 0.00 O ATOM 450 CB LEU A 36 7.784 -8.502 -0.705 1.00 0.00 C ATOM 451 CG LEU A 36 9.041 -8.516 -1.579 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.536 -9.956 -1.733 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.718 -7.938 -2.962 1.00 0.00 C ATOM 0 H LEU A 36 9.206 -6.592 -0.075 1.00 0.00 H new ATOM 0 HA LEU A 36 6.821 -6.788 -1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.018 -8.874 0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.030 -9.168 -1.124 1.00 0.00 H new ATOM 0 HG LEU A 36 9.815 -7.910 -1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.431 -9.969 -2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.771 -10.367 -0.751 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.759 -10.559 -2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.616 -7.950 -3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.943 -8.540 -3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.365 -6.912 -2.854 1.00 0.00 H new ATOM 465 N ALA A 37 6.485 -7.157 1.693 1.00 0.00 N ATOM 466 CA ALA A 37 5.493 -7.111 2.761 1.00 0.00 C ATOM 467 C ALA A 37 4.661 -5.839 2.648 1.00 0.00 C ATOM 468 O ALA A 37 3.431 -5.884 2.674 1.00 0.00 O ATOM 469 CB ALA A 37 6.181 -7.153 4.126 1.00 0.00 C ATOM 0 H ALA A 37 7.445 -7.304 2.005 1.00 0.00 H new ATOM 0 HA ALA A 37 4.840 -7.978 2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.429 -7.118 4.914 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.757 -8.074 4.215 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.849 -6.297 4.223 1.00 0.00 H new ATOM 475 N ALA A 38 5.342 -4.706 2.519 1.00 0.00 N ATOM 476 CA ALA A 38 4.658 -3.425 2.397 1.00 0.00 C ATOM 477 C ALA A 38 3.777 -3.408 1.150 1.00 0.00 C ATOM 478 O ALA A 38 2.605 -3.042 1.213 1.00 0.00 O ATOM 479 CB ALA A 38 5.682 -2.291 2.323 1.00 0.00 C ATOM 0 H ALA A 38 6.360 -4.648 2.496 1.00 0.00 H new ATOM 0 HA ALA A 38 4.027 -3.283 3.274 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.163 -1.337 2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.289 -2.289 3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.326 -2.438 1.456 1.00 0.00 H new ATOM 485 N CYS A 39 4.350 -3.813 0.021 1.00 0.00 N ATOM 486 CA CYS A 39 3.604 -3.843 -1.232 1.00 0.00 C ATOM 487 C CYS A 39 2.292 -4.599 -1.044 1.00 0.00 C ATOM 488 O CYS A 39 1.229 -4.129 -1.450 1.00 0.00 O ATOM 489 CB CYS A 39 4.434 -4.521 -2.325 1.00 0.00 C ATOM 490 SG CYS A 39 3.757 -4.091 -3.947 1.00 0.00 S ATOM 0 H CYS A 39 5.319 -4.122 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 39 3.387 -2.818 -1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.474 -4.203 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.422 -5.602 -2.188 1.00 0.00 H new ATOM 0 HG CYS A 39 4.713 -4.084 -4.828 1.00 0.00 H new ATOM 496 N ARG A 40 2.378 -5.771 -0.424 1.00 0.00 N ATOM 497 CA ARG A 40 1.192 -6.584 -0.182 1.00 0.00 C ATOM 498 C ARG A 40 0.195 -5.823 0.684 1.00 0.00 C ATOM 499 O ARG A 40 -0.996 -5.769 0.377 1.00 0.00 O ATOM 500 CB ARG A 40 1.584 -7.889 0.512 1.00 0.00 C ATOM 501 CG ARG A 40 2.375 -8.768 -0.459 1.00 0.00 C ATOM 502 CD ARG A 40 2.905 -9.998 0.279 1.00 0.00 C ATOM 503 NE ARG A 40 3.782 -10.771 -0.593 1.00 0.00 N ATOM 504 CZ ARG A 40 4.533 -11.757 -0.112 1.00 0.00 C ATOM 505 NH1 ARG A 40 4.493 -12.048 1.159 1.00 0.00 N ATOM 506 NH2 ARG A 40 5.310 -12.434 -0.913 1.00 0.00 N ATOM 0 H ARG A 40 3.249 -6.177 -0.082 1.00 0.00 H new ATOM 0 HA ARG A 40 0.726 -6.812 -1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.184 -7.676 1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.691 -8.415 0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.738 -9.075 -1.289 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.203 -8.202 -0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.449 -9.689 1.172 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.073 -10.618 0.611 1.00 0.00 H new ATOM 0 HE ARG A 40 3.820 -10.552 -1.588 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.885 -11.519 1.784 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.069 -12.805 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.341 -12.206 -1.907 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.887 -13.191 -0.545 1.00 0.00 H new ATOM 520 N GLU A 41 0.692 -5.230 1.766 1.00 0.00 N ATOM 521 CA GLU A 41 -0.166 -4.470 2.667 1.00 0.00 C ATOM 522 C GLU A 41 -0.926 -3.398 1.895 1.00 0.00 C ATOM 523 O GLU A 41 -2.088 -3.114 2.186 1.00 0.00 O ATOM 524 CB GLU A 41 0.677 -3.814 3.765 1.00 0.00 C ATOM 525 CG GLU A 41 1.118 -4.872 4.778 1.00 0.00 C ATOM 526 CD GLU A 41 1.857 -4.208 5.935 1.00 0.00 C ATOM 527 OE1 GLU A 41 1.252 -3.390 6.606 1.00 0.00 O ATOM 528 OE2 GLU A 41 3.017 -4.530 6.133 1.00 0.00 O ATOM 0 H GLU A 41 1.675 -5.261 2.038 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.882 -5.153 3.123 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.550 -3.330 3.327 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.099 -3.037 4.265 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.249 -5.413 5.153 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.765 -5.604 4.294 1.00 0.00 H new ATOM 535 N GLU A 42 -0.262 -2.808 0.907 1.00 0.00 N ATOM 536 CA GLU A 42 -0.886 -1.770 0.094 1.00 0.00 C ATOM 537 C GLU A 42 -1.979 -2.367 -0.785 1.00 0.00 C ATOM 538 O GLU A 42 -3.092 -1.841 -0.852 1.00 0.00 O ATOM 539 CB GLU A 42 0.166 -1.091 -0.786 1.00 0.00 C ATOM 540 CG GLU A 42 1.154 -0.323 0.097 1.00 0.00 C ATOM 541 CD GLU A 42 0.463 0.884 0.722 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.112 0.728 1.787 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.518 1.948 0.126 1.00 0.00 O ATOM 0 H GLU A 42 0.700 -3.028 0.651 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.332 -1.031 0.760 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.696 -1.837 -1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.316 -0.410 -1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.540 -0.977 0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.008 0.003 -0.497 1.00 0.00 H new