USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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 20:sc= 0.251 USER MOD Single : A 19 LYS NZ :NH3+ -118:sc= 1.2 (180deg=-0.519) USER MOD Single : A 21 TYR OH : rot 170:sc= 1.21 USER MOD Single : A 24 SER OG : rot -37:sc= 1.75 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.308 -3.624 -0.522 1.00 0.00 N ATOM 26 CA CYS A 2 -8.938 -3.446 -0.077 1.00 0.00 C ATOM 27 C CYS A 2 -8.033 -3.110 -1.256 1.00 0.00 C ATOM 28 O CYS A 2 -8.429 -3.239 -2.418 1.00 0.00 O ATOM 29 CB CYS A 2 -8.440 -4.696 0.663 1.00 0.00 C ATOM 30 SG CYS A 2 -8.603 -6.254 -0.271 1.00 0.00 S ATOM 0 HA CYS A 2 -8.908 -2.610 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.391 -4.553 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.991 -4.791 1.599 1.00 0.00 H new ATOM 35 N LEU A 3 -6.839 -2.646 -0.938 1.00 0.00 N ATOM 36 CA LEU A 3 -5.857 -2.248 -1.931 1.00 0.00 C ATOM 37 C LEU A 3 -5.021 -3.435 -2.405 1.00 0.00 C ATOM 38 O LEU A 3 -4.539 -4.226 -1.596 1.00 0.00 O ATOM 39 CB LEU A 3 -4.958 -1.180 -1.326 1.00 0.00 C ATOM 40 CG LEU A 3 -5.691 0.076 -0.870 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.747 1.000 -0.134 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.320 0.791 -2.058 1.00 0.00 C ATOM 0 H LEU A 3 -6.520 -2.534 0.024 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.379 -1.853 -2.803 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.430 -1.607 -0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.203 -0.899 -2.060 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.488 -0.219 -0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.286 1.892 0.185 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.344 0.488 0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.930 1.287 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.839 1.685 -1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.541 1.075 -2.766 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.031 0.126 -2.548 1.00 0.00 H new ATOM 54 N ALA A 4 -4.856 -3.546 -3.715 1.00 0.00 N ATOM 55 CA ALA A 4 -4.084 -4.633 -4.311 1.00 0.00 C ATOM 56 C ALA A 4 -2.579 -4.373 -4.228 1.00 0.00 C ATOM 57 O ALA A 4 -2.117 -3.550 -3.430 1.00 0.00 O ATOM 58 CB ALA A 4 -4.515 -4.826 -5.757 1.00 0.00 C ATOM 0 H ALA A 4 -5.249 -2.892 -4.392 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.283 -5.544 -3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.939 -5.637 -6.203 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.576 -5.073 -5.791 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.339 -3.906 -6.315 1.00 0.00 H new ATOM 64 N GLU A 5 -1.820 -5.079 -5.055 1.00 0.00 N ATOM 65 CA GLU A 5 -0.372 -4.937 -5.086 1.00 0.00 C ATOM 66 C GLU A 5 0.044 -3.634 -5.754 1.00 0.00 C ATOM 67 O GLU A 5 -0.424 -3.296 -6.841 1.00 0.00 O ATOM 68 CB GLU A 5 0.304 -6.126 -5.790 1.00 0.00 C ATOM 69 CG GLU A 5 -0.404 -6.602 -7.049 1.00 0.00 C ATOM 70 CD GLU A 5 -1.583 -7.501 -6.742 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.361 -8.621 -6.239 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.729 -7.069 -6.964 1.00 0.00 O ATOM 0 H GLU A 5 -2.188 -5.761 -5.718 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.037 -4.920 -4.049 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.326 -5.846 -6.047 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.368 -6.958 -5.089 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.747 -5.738 -7.618 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.304 -7.139 -7.680 1.00 0.00 H new ATOM 79 N ALA A 6 0.918 -2.911 -5.064 1.00 0.00 N ATOM 80 CA ALA A 6 1.434 -1.622 -5.519 1.00 0.00 C ATOM 81 C ALA A 6 0.317 -0.594 -5.602 1.00 0.00 C ATOM 82 O ALA A 6 0.270 0.223 -6.520 1.00 0.00 O ATOM 83 CB ALA A 6 2.151 -1.760 -6.858 1.00 0.00 C ATOM 0 H ALA A 6 1.294 -3.205 -4.162 1.00 0.00 H new ATOM 0 HA ALA A 6 2.162 -1.273 -4.787 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.525 -0.786 -7.173 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.986 -2.453 -6.754 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.455 -2.140 -7.606 1.00 0.00 H new ATOM 89 N ALA A 7 -0.586 -0.643 -4.633 1.00 0.00 N ATOM 90 CA ALA A 7 -1.711 0.289 -4.605 1.00 0.00 C ATOM 91 C ALA A 7 -1.462 1.413 -3.610 1.00 0.00 C ATOM 92 O ALA A 7 -0.980 1.166 -2.514 1.00 0.00 O ATOM 93 CB ALA A 7 -2.999 -0.444 -4.268 1.00 0.00 C ATOM 0 H ALA A 7 -0.565 -1.310 -3.862 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.811 0.731 -5.597 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.827 0.265 -4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.191 -1.208 -5.021 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.904 -0.915 -3.289 1.00 0.00 H new ATOM 99 N ASP A 8 -1.789 2.641 -3.994 1.00 0.00 N ATOM 100 CA ASP A 8 -1.595 3.796 -3.118 1.00 0.00 C ATOM 101 C ASP A 8 -2.419 3.656 -1.839 1.00 0.00 C ATOM 102 O ASP A 8 -3.529 3.130 -1.858 1.00 0.00 O ATOM 103 CB ASP A 8 -1.949 5.098 -3.850 1.00 0.00 C ATOM 104 CG ASP A 8 -3.405 5.171 -4.269 1.00 0.00 C ATOM 105 OD1 ASP A 8 -4.254 5.536 -3.427 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.697 4.850 -5.440 1.00 0.00 O ATOM 0 H ASP A 8 -2.190 2.865 -4.905 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.542 3.835 -2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.721 5.945 -3.203 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.318 5.194 -4.734 1.00 0.00 H new ATOM 111 N CYS A 9 -1.853 4.106 -0.727 1.00 0.00 N ATOM 112 CA CYS A 9 -2.521 4.013 0.564 1.00 0.00 C ATOM 113 C CYS A 9 -2.217 5.220 1.437 1.00 0.00 C ATOM 114 O CYS A 9 -1.268 5.972 1.190 1.00 0.00 O ATOM 115 CB CYS A 9 -2.119 2.727 1.295 1.00 0.00 C ATOM 116 SG CYS A 9 -0.353 2.296 1.151 1.00 0.00 S ATOM 0 H CYS A 9 -0.931 4.540 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.594 3.991 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.370 2.831 2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.714 1.901 0.905 1.00 0.00 H new ATOM 200 N SER A 16 -7.815 -0.082 3.137 1.00 0.00 N ATOM 201 CA SER A 16 -6.946 -1.044 3.784 1.00 0.00 C ATOM 202 C SER A 16 -6.314 -1.937 2.729 1.00 0.00 C ATOM 203 O SER A 16 -6.954 -2.285 1.746 1.00 0.00 O ATOM 204 CB SER A 16 -7.725 -1.883 4.788 1.00 0.00 C ATOM 205 OG SER A 16 -8.559 -1.067 5.592 1.00 0.00 O ATOM 0 HA SER A 16 -6.164 -0.511 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.331 -2.619 4.260 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.031 -2.436 5.421 1.00 0.00 H new ATOM 0 HG SER A 16 -8.711 -0.210 5.141 1.00 0.00 H new ATOM 211 N CYS A 17 -5.064 -2.296 2.923 1.00 0.00 N ATOM 212 CA CYS A 17 -4.365 -3.147 1.968 1.00 0.00 C ATOM 213 C CYS A 17 -4.889 -4.578 2.055 1.00 0.00 C ATOM 214 O CYS A 17 -5.123 -5.088 3.152 1.00 0.00 O ATOM 215 CB CYS A 17 -2.860 -3.157 2.248 1.00 0.00 C ATOM 216 SG CYS A 17 -2.099 -1.510 2.419 1.00 0.00 S ATOM 0 H CYS A 17 -4.506 -2.016 3.730 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.544 -2.746 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.679 -3.721 3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.359 -3.690 1.440 1.00 0.00 H new ATOM 221 N CYS A 18 -5.042 -5.230 0.909 1.00 0.00 N ATOM 222 CA CYS A 18 -5.496 -6.613 0.876 1.00 0.00 C ATOM 223 C CYS A 18 -4.471 -7.477 1.575 1.00 0.00 C ATOM 224 O CYS A 18 -3.282 -7.196 1.526 1.00 0.00 O ATOM 225 CB CYS A 18 -5.687 -7.103 -0.565 1.00 0.00 C ATOM 226 SG CYS A 18 -6.991 -6.243 -1.505 1.00 0.00 S ATOM 0 H CYS A 18 -4.858 -4.823 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.459 -6.679 1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.743 -6.993 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.918 -8.168 -0.543 1.00 0.00 H new ATOM 231 N LYS A 19 -4.926 -8.511 2.241 1.00 0.00 N ATOM 232 CA LYS A 19 -4.022 -9.383 2.958 1.00 0.00 C ATOM 233 C LYS A 19 -3.329 -10.346 1.998 1.00 0.00 C ATOM 234 O LYS A 19 -3.949 -10.855 1.057 1.00 0.00 O ATOM 235 CB LYS A 19 -4.784 -10.145 4.045 1.00 0.00 C ATOM 236 CG LYS A 19 -5.916 -11.020 3.519 1.00 0.00 C ATOM 237 CD LYS A 19 -5.454 -12.452 3.276 1.00 0.00 C ATOM 238 CE LYS A 19 -6.318 -13.153 2.240 1.00 0.00 C ATOM 239 NZ LYS A 19 -6.134 -12.569 0.881 1.00 0.00 N ATOM 0 H LYS A 19 -5.911 -8.770 2.303 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.252 -8.777 3.436 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.081 -10.771 4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.195 -9.428 4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.739 -11.019 4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.300 -10.599 2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.416 -12.448 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.485 -13.008 4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.069 -14.214 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.366 -13.078 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.036 -12.172 0.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.418 -11.816 0.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.819 -13.311 0.224 1.00 0.00 H new ATOM 253 N PRO A 20 -2.030 -10.593 2.211 1.00 0.00 N ATOM 254 CA PRO A 20 -1.265 -10.017 3.305 1.00 0.00 C ATOM 255 C PRO A 20 -0.330 -8.873 2.871 1.00 0.00 C ATOM 256 O PRO A 20 0.780 -8.747 3.398 1.00 0.00 O ATOM 257 CB PRO A 20 -0.440 -11.228 3.733 1.00 0.00 C ATOM 258 CG PRO A 20 -0.193 -11.999 2.460 1.00 0.00 C ATOM 259 CD PRO A 20 -1.179 -11.488 1.426 1.00 0.00 C ATOM 0 HA PRO A 20 -1.896 -9.564 4.070 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.497 -10.923 4.198 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.976 -11.833 4.464 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.832 -11.857 2.117 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.329 -13.068 2.625 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.678 -10.962 0.614 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.751 -12.299 0.975 1.00 0.00 H new ATOM 267 N TYR A 21 -0.777 -8.049 1.925 1.00 0.00 N ATOM 268 CA TYR A 21 0.022 -6.924 1.432 1.00 0.00 C ATOM 269 C TYR A 21 0.206 -5.881 2.530 1.00 0.00 C ATOM 270 O TYR A 21 -0.574 -5.822 3.482 1.00 0.00 O ATOM 271 CB TYR A 21 -0.614 -6.283 0.183 1.00 0.00 C ATOM 272 CG TYR A 21 -0.888 -7.266 -0.943 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.850 -8.261 -0.816 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.174 -7.203 -2.131 1.00 0.00 C ATOM 275 CE1 TYR A 21 -2.092 -9.161 -1.834 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.412 -8.099 -3.155 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.371 -9.076 -3.002 1.00 0.00 C ATOM 278 OH TYR A 21 -1.606 -9.973 -4.015 1.00 0.00 O ATOM 0 H TYR A 21 -1.691 -8.138 1.482 1.00 0.00 H new ATOM 0 HA TYR A 21 1.000 -7.311 1.145 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.550 -5.804 0.470 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.046 -5.498 -0.186 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.420 -8.331 0.099 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.580 -6.441 -2.257 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.843 -9.928 -1.714 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.152 -8.034 -4.073 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.132 -9.686 -4.823 1.00 0.00 H new ATOM 288 N LEU A 22 1.255 -5.081 2.414 1.00 0.00 N ATOM 289 CA LEU A 22 1.549 -4.070 3.419 1.00 0.00 C ATOM 290 C LEU A 22 1.808 -2.703 2.789 1.00 0.00 C ATOM 291 O LEU A 22 2.542 -2.591 1.807 1.00 0.00 O ATOM 292 CB LEU A 22 2.765 -4.508 4.240 1.00 0.00 C ATOM 293 CG LEU A 22 3.230 -3.522 5.312 1.00 0.00 C ATOM 294 CD1 LEU A 22 2.170 -3.361 6.391 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.548 -3.978 5.919 1.00 0.00 C ATOM 0 H LEU A 22 1.915 -5.112 1.637 1.00 0.00 H new ATOM 0 HA LEU A 22 0.678 -3.972 4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.532 -5.458 4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.594 -4.692 3.557 1.00 0.00 H new ATOM 0 HG LEU A 22 3.386 -2.552 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.521 -2.655 7.144 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.249 -2.986 5.944 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.979 -4.326 6.860 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.864 -3.265 6.680 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.419 -4.960 6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.307 -4.036 5.139 1.00 0.00 H new ATOM 307 N CYS A 23 1.207 -1.672 3.377 1.00 0.00 N ATOM 308 CA CYS A 23 1.369 -0.300 2.907 1.00 0.00 C ATOM 309 C CYS A 23 2.787 0.180 3.202 1.00 0.00 C ATOM 310 O CYS A 23 3.220 0.187 4.355 1.00 0.00 O ATOM 311 CB CYS A 23 0.337 0.606 3.592 1.00 0.00 C ATOM 312 SG CYS A 23 0.359 2.349 3.052 1.00 0.00 S ATOM 0 H CYS A 23 0.597 -1.764 4.189 1.00 0.00 H new ATOM 0 HA CYS A 23 1.206 -0.261 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.658 0.198 3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.505 0.573 4.668 1.00 0.00 H new ATOM 317 N SER A 24 3.519 0.554 2.162 1.00 0.00 N ATOM 318 CA SER A 24 4.890 1.003 2.337 1.00 0.00 C ATOM 319 C SER A 24 4.996 2.527 2.283 1.00 0.00 C ATOM 320 O SER A 24 4.650 3.153 1.282 1.00 0.00 O ATOM 321 CB SER A 24 5.805 0.361 1.283 1.00 0.00 C ATOM 322 OG SER A 24 5.424 0.715 -0.039 1.00 0.00 O ATOM 0 H SER A 24 3.189 0.555 1.197 1.00 0.00 H new ATOM 0 HA SER A 24 5.218 0.685 3.327 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.835 0.672 1.459 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.777 -0.723 1.390 1.00 0.00 H new ATOM 0 HG SER A 24 4.447 0.757 -0.098 1.00 0.00 H new ATOM 328 N CYS A 25 5.500 3.105 3.362 1.00 0.00 N ATOM 329 CA CYS A 25 5.691 4.546 3.459 1.00 0.00 C ATOM 330 C CYS A 25 7.184 4.848 3.488 1.00 0.00 C ATOM 331 O CYS A 25 7.708 5.353 4.480 1.00 0.00 O ATOM 332 CB CYS A 25 5.016 5.107 4.716 1.00 0.00 C ATOM 333 SG CYS A 25 3.197 5.009 4.708 1.00 0.00 S ATOM 0 H CYS A 25 5.788 2.591 4.194 1.00 0.00 H new ATOM 0 HA CYS A 25 5.233 5.023 2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.392 4.568 5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.310 6.150 4.836 1.00 0.00 H new ATOM 338 N ILE A 26 7.869 4.495 2.405 1.00 0.00 N ATOM 339 CA ILE A 26 9.316 4.685 2.297 1.00 0.00 C ATOM 340 C ILE A 26 9.700 6.158 2.074 1.00 0.00 C ATOM 341 O ILE A 26 10.417 6.515 1.144 1.00 0.00 O ATOM 342 CB ILE A 26 9.901 3.777 1.194 1.00 0.00 C ATOM 343 CG1 ILE A 26 11.430 3.845 1.185 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.325 4.119 -0.175 1.00 0.00 C ATOM 345 CD1 ILE A 26 12.073 3.280 2.434 1.00 0.00 C ATOM 0 H ILE A 26 7.442 4.072 1.581 1.00 0.00 H new ATOM 0 HA ILE A 26 9.754 4.394 3.252 1.00 0.00 H new ATOM 0 HB ILE A 26 9.611 2.751 1.421 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.804 3.301 0.317 1.00 0.00 H new ATOM 0 HG13 ILE A 26 11.738 4.884 1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.759 3.460 -0.927 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.243 3.987 -0.158 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.560 5.155 -0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.157 3.363 2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.729 3.838 3.305 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.796 2.231 2.543 1.00 0.00 H new ATOM 357 N PHE A 27 9.215 6.989 2.975 1.00 0.00 N ATOM 358 CA PHE A 27 9.472 8.434 2.977 1.00 0.00 C ATOM 359 C PHE A 27 9.073 9.112 1.663 1.00 0.00 C ATOM 360 O PHE A 27 9.570 10.190 1.340 1.00 0.00 O ATOM 361 CB PHE A 27 10.950 8.723 3.283 1.00 0.00 C ATOM 362 CG PHE A 27 11.359 8.426 4.703 1.00 0.00 C ATOM 363 CD1 PHE A 27 11.231 7.151 5.234 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.880 9.429 5.504 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.613 6.884 6.534 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.265 9.168 6.806 1.00 0.00 C ATOM 367 CZ PHE A 27 12.130 7.894 7.322 1.00 0.00 C ATOM 0 H PHE A 27 8.619 6.683 3.744 1.00 0.00 H new ATOM 0 HA PHE A 27 8.845 8.855 3.763 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.571 8.134 2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.155 9.772 3.070 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.828 6.357 4.623 1.00 0.00 H new ATOM 0 HD2 PHE A 27 11.987 10.427 5.106 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.508 5.886 6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.671 9.959 7.419 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.428 7.688 8.339 1.00 0.00 H new ATOM 377 N PHE A 28 8.160 8.499 0.924 1.00 0.00 N ATOM 378 CA PHE A 28 7.692 9.070 -0.332 1.00 0.00 C ATOM 379 C PHE A 28 6.178 9.118 -0.352 1.00 0.00 C ATOM 380 O PHE A 28 5.509 8.147 -0.006 1.00 0.00 O ATOM 381 CB PHE A 28 8.182 8.271 -1.543 1.00 0.00 C ATOM 382 CG PHE A 28 9.585 8.592 -1.991 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.664 8.451 -1.133 1.00 0.00 C ATOM 384 CD2 PHE A 28 9.820 9.031 -3.284 1.00 0.00 C ATOM 385 CE1 PHE A 28 11.947 8.743 -1.554 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.101 9.324 -3.712 1.00 0.00 C ATOM 387 CZ PHE A 28 12.166 9.180 -2.845 1.00 0.00 C ATOM 0 H PHE A 28 7.729 7.608 1.171 1.00 0.00 H new ATOM 0 HA PHE A 28 8.101 10.078 -0.398 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.126 7.209 -1.305 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.501 8.447 -2.376 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.500 8.108 -0.122 1.00 0.00 H new ATOM 0 HD2 PHE A 28 8.991 9.146 -3.967 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.778 8.629 -0.874 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.269 9.665 -4.723 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.168 9.409 -3.176 1.00 0.00 H new ATOM 397 N TYR A 29 5.658 10.255 -0.759 1.00 0.00 N ATOM 398 CA TYR A 29 4.222 10.459 -0.848 1.00 0.00 C ATOM 399 C TYR A 29 3.723 10.104 -2.249 1.00 0.00 C ATOM 400 O TYR A 29 4.254 10.604 -3.240 1.00 0.00 O ATOM 401 CB TYR A 29 3.872 11.914 -0.517 1.00 0.00 C ATOM 402 CG TYR A 29 2.385 12.178 -0.417 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.604 11.515 0.521 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.763 13.091 -1.261 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.247 11.754 0.617 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.405 13.335 -1.171 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.347 12.663 -0.231 1.00 0.00 C ATOM 408 OH TYR A 29 -1.699 12.900 -0.138 1.00 0.00 O ATOM 0 H TYR A 29 6.213 11.064 -1.038 1.00 0.00 H new ATOM 0 HA TYR A 29 3.732 9.807 -0.125 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.344 12.185 0.427 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.296 12.563 -1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.066 10.801 1.186 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.350 13.618 -1.999 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.345 11.231 1.353 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.064 14.048 -1.833 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.961 13.568 -0.806 1.00 0.00 H new ATOM 418 N PRO A 30 2.693 9.254 -2.357 1.00 0.00 N ATOM 419 CA PRO A 30 2.029 8.636 -1.224 1.00 0.00 C ATOM 420 C PRO A 30 2.576 7.244 -0.924 1.00 0.00 C ATOM 421 O PRO A 30 3.454 6.740 -1.627 1.00 0.00 O ATOM 422 CB PRO A 30 0.589 8.544 -1.721 1.00 0.00 C ATOM 423 CG PRO A 30 0.699 8.357 -3.206 1.00 0.00 C ATOM 424 CD PRO A 30 2.086 8.808 -3.618 1.00 0.00 C ATOM 0 HA PRO A 30 2.159 9.194 -0.297 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.064 7.709 -1.256 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.030 9.447 -1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.540 7.313 -3.474 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.063 8.939 -3.724 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.654 7.995 -4.071 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.044 9.614 -4.350 1.00 0.00 H new ATOM 432 N CYS A 31 2.029 6.614 0.101 1.00 0.00 N ATOM 433 CA CYS A 31 2.436 5.272 0.470 1.00 0.00 C ATOM 434 C CYS A 31 1.768 4.283 -0.473 1.00 0.00 C ATOM 435 O CYS A 31 0.799 4.634 -1.146 1.00 0.00 O ATOM 436 CB CYS A 31 2.037 4.972 1.913 1.00 0.00 C ATOM 437 SG CYS A 31 2.654 6.173 3.135 1.00 0.00 S ATOM 0 H CYS A 31 1.300 7.013 0.693 1.00 0.00 H new ATOM 0 HA CYS A 31 3.520 5.185 0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.949 4.936 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.405 3.981 2.179 1.00 0.00 H new ATOM 442 N SER A 32 2.275 3.064 -0.546 1.00 0.00 N ATOM 443 CA SER A 32 1.691 2.075 -1.440 1.00 0.00 C ATOM 444 C SER A 32 1.808 0.655 -0.888 1.00 0.00 C ATOM 445 O SER A 32 2.892 0.215 -0.498 1.00 0.00 O ATOM 446 CB SER A 32 2.363 2.170 -2.811 1.00 0.00 C ATOM 447 OG SER A 32 3.771 2.309 -2.679 1.00 0.00 O ATOM 0 H SER A 32 3.077 2.737 -0.007 1.00 0.00 H new ATOM 0 HA SER A 32 0.627 2.293 -1.532 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.135 1.278 -3.394 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.960 3.021 -3.360 1.00 0.00 H new ATOM 0 HG SER A 32 4.179 2.366 -3.568 1.00 0.00 H new ATOM 453 N CYS A 33 0.689 -0.065 -0.876 1.00 0.00 N ATOM 454 CA CYS A 33 0.664 -1.439 -0.409 1.00 0.00 C ATOM 455 C CYS A 33 1.421 -2.295 -1.399 1.00 0.00 C ATOM 456 O CYS A 33 1.142 -2.242 -2.597 1.00 0.00 O ATOM 457 CB CYS A 33 -0.769 -1.970 -0.292 1.00 0.00 C ATOM 458 SG CYS A 33 -1.941 -0.829 0.514 1.00 0.00 S ATOM 0 H CYS A 33 -0.216 0.288 -1.188 1.00 0.00 H new ATOM 0 HA CYS A 33 1.122 -1.476 0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.138 -2.203 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.751 -2.905 0.267 1.00 0.00 H new ATOM 463 N ARG A 34 2.375 -3.062 -0.900 1.00 0.00 N ATOM 464 CA ARG A 34 3.185 -3.924 -1.741 1.00 0.00 C ATOM 465 C ARG A 34 2.958 -5.381 -1.365 1.00 0.00 C ATOM 466 O ARG A 34 2.492 -5.671 -0.260 1.00 0.00 O ATOM 467 CB ARG A 34 4.667 -3.573 -1.601 1.00 0.00 C ATOM 468 CG ARG A 34 4.957 -2.095 -1.760 1.00 0.00 C ATOM 469 CD ARG A 34 6.338 -1.863 -2.339 1.00 0.00 C ATOM 470 NE ARG A 34 6.745 -0.464 -2.218 1.00 0.00 N ATOM 471 CZ ARG A 34 7.882 0.031 -2.705 1.00 0.00 C ATOM 472 NH1 ARG A 34 8.736 -0.762 -3.344 1.00 0.00 N ATOM 473 NH2 ARG A 34 8.162 1.320 -2.549 1.00 0.00 N ATOM 0 H ARG A 34 2.608 -3.105 0.092 1.00 0.00 H new ATOM 0 HA ARG A 34 2.889 -3.772 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.019 -3.901 -0.623 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.236 -4.129 -2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.208 -1.643 -2.410 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.879 -1.601 -0.792 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.060 -2.498 -1.825 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.347 -2.155 -3.389 1.00 0.00 H new ATOM 0 HE ARG A 34 6.118 0.175 -1.729 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.522 -1.752 -3.463 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.606 -0.380 -3.716 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.507 1.928 -2.057 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.032 1.702 -2.921 1.00 0.00 H new ATOM 487 N PRO A 35 3.290 -6.316 -2.270 1.00 0.00 N ATOM 488 CA PRO A 35 3.123 -7.746 -2.013 1.00 0.00 C ATOM 489 C PRO A 35 3.991 -8.205 -0.851 1.00 0.00 C ATOM 490 O PRO A 35 5.044 -7.625 -0.589 1.00 0.00 O ATOM 491 CB PRO A 35 3.550 -8.420 -3.319 1.00 0.00 C ATOM 492 CG PRO A 35 4.361 -7.403 -4.049 1.00 0.00 C ATOM 493 CD PRO A 35 3.869 -6.054 -3.599 1.00 0.00 C ATOM 0 HA PRO A 35 2.100 -7.996 -1.731 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.133 -9.320 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.683 -8.724 -3.905 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.422 -7.522 -3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.246 -7.517 -5.127 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.682 -5.329 -3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.126 -5.650 -4.286 1.00 0.00 H new