USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 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 18:sc= 0.381 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot -33:sc= 1.24 USER MOD Single : A 24 SER OG : rot -57:sc= 1.07 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -110:sc= 0.836 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.383 -3.752 -0.232 1.00 0.00 N ATOM 26 CA CYS A 2 -8.998 -3.666 0.201 1.00 0.00 C ATOM 27 C CYS A 2 -8.107 -3.306 -0.976 1.00 0.00 C ATOM 28 O CYS A 2 -8.457 -3.548 -2.132 1.00 0.00 O ATOM 29 CB CYS A 2 -8.537 -4.976 0.848 1.00 0.00 C ATOM 30 SG CYS A 2 -8.739 -6.454 -0.195 1.00 0.00 S ATOM 0 HA CYS A 2 -8.922 -2.882 0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.486 -4.881 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.093 -5.123 1.774 1.00 0.00 H new ATOM 35 N LEU A 3 -6.975 -2.706 -0.669 1.00 0.00 N ATOM 36 CA LEU A 3 -6.020 -2.281 -1.680 1.00 0.00 C ATOM 37 C LEU A 3 -5.128 -3.437 -2.116 1.00 0.00 C ATOM 38 O LEU A 3 -4.584 -4.155 -1.285 1.00 0.00 O ATOM 39 CB LEU A 3 -5.181 -1.144 -1.117 1.00 0.00 C ATOM 40 CG LEU A 3 -5.982 0.084 -0.690 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.073 1.127 -0.074 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.738 0.669 -1.875 1.00 0.00 C ATOM 0 H LEU A 3 -6.688 -2.498 0.287 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.563 -1.938 -2.561 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.621 -1.514 -0.258 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.450 -0.842 -1.868 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.707 -0.226 0.062 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.663 1.994 0.223 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.578 0.707 0.802 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.322 1.432 -0.803 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.303 1.543 -1.551 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.030 0.962 -2.650 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.424 -0.078 -2.274 1.00 0.00 H new ATOM 54 N ALA A 4 -4.975 -3.616 -3.419 1.00 0.00 N ATOM 55 CA ALA A 4 -4.149 -4.698 -3.944 1.00 0.00 C ATOM 56 C ALA A 4 -2.662 -4.357 -3.872 1.00 0.00 C ATOM 57 O ALA A 4 -2.256 -3.414 -3.188 1.00 0.00 O ATOM 58 CB ALA A 4 -4.555 -5.012 -5.377 1.00 0.00 C ATOM 0 H ALA A 4 -5.409 -3.030 -4.132 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.312 -5.579 -3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.934 -5.821 -5.762 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.602 -5.315 -5.400 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.421 -4.125 -5.996 1.00 0.00 H new ATOM 64 N GLU A 5 -1.852 -5.130 -4.580 1.00 0.00 N ATOM 65 CA GLU A 5 -0.420 -4.915 -4.600 1.00 0.00 C ATOM 66 C GLU A 5 -0.056 -3.732 -5.480 1.00 0.00 C ATOM 67 O GLU A 5 -0.638 -3.524 -6.545 1.00 0.00 O ATOM 68 CB GLU A 5 0.311 -6.178 -5.047 1.00 0.00 C ATOM 69 CG GLU A 5 -0.350 -6.907 -6.200 1.00 0.00 C ATOM 70 CD GLU A 5 0.238 -8.286 -6.402 1.00 0.00 C ATOM 71 OE1 GLU A 5 1.439 -8.374 -6.726 1.00 0.00 O ATOM 72 OE2 GLU A 5 -0.495 -9.277 -6.200 1.00 0.00 O ATOM 0 H GLU A 5 -2.168 -5.915 -5.150 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.100 -4.682 -3.584 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.328 -5.912 -5.336 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.388 -6.858 -4.199 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.420 -6.992 -6.011 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.233 -6.324 -7.114 1.00 0.00 H new ATOM 79 N ALA A 6 0.885 -2.946 -4.979 1.00 0.00 N ATOM 80 CA ALA A 6 1.358 -1.734 -5.634 1.00 0.00 C ATOM 81 C ALA A 6 0.227 -0.727 -5.740 1.00 0.00 C ATOM 82 O ALA A 6 0.075 -0.044 -6.752 1.00 0.00 O ATOM 83 CB ALA A 6 1.952 -2.042 -7.004 1.00 0.00 C ATOM 0 H ALA A 6 1.350 -3.135 -4.091 1.00 0.00 H new ATOM 0 HA ALA A 6 2.153 -1.301 -5.028 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.296 -1.117 -7.468 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.793 -2.726 -6.890 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.192 -2.503 -7.635 1.00 0.00 H new ATOM 89 N ALA A 7 -0.578 -0.648 -4.688 1.00 0.00 N ATOM 90 CA ALA A 7 -1.717 0.271 -4.686 1.00 0.00 C ATOM 91 C ALA A 7 -1.509 1.435 -3.728 1.00 0.00 C ATOM 92 O ALA A 7 -1.024 1.244 -2.622 1.00 0.00 O ATOM 93 CB ALA A 7 -2.996 -0.473 -4.337 1.00 0.00 C ATOM 0 H ALA A 7 -0.469 -1.198 -3.836 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.803 0.684 -5.691 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.834 0.224 -4.339 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.173 -1.257 -5.073 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.899 -0.920 -3.348 1.00 0.00 H new ATOM 99 N ASP A 8 -1.896 2.632 -4.161 1.00 0.00 N ATOM 100 CA ASP A 8 -1.770 3.841 -3.340 1.00 0.00 C ATOM 101 C ASP A 8 -2.516 3.670 -2.019 1.00 0.00 C ATOM 102 O ASP A 8 -3.588 3.065 -1.983 1.00 0.00 O ATOM 103 CB ASP A 8 -2.320 5.051 -4.098 1.00 0.00 C ATOM 104 CG ASP A 8 -2.318 6.315 -3.258 1.00 0.00 C ATOM 105 OD1 ASP A 8 -1.228 6.739 -2.826 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.406 6.882 -3.036 1.00 0.00 O ATOM 0 H ASP A 8 -2.303 2.795 -5.082 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.714 4.005 -3.125 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.724 5.215 -4.996 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.338 4.838 -4.426 1.00 0.00 H new ATOM 111 N CYS A 9 -1.944 4.183 -0.938 1.00 0.00 N ATOM 112 CA CYS A 9 -2.559 4.063 0.375 1.00 0.00 C ATOM 113 C CYS A 9 -2.089 5.157 1.326 1.00 0.00 C ATOM 114 O CYS A 9 -1.297 6.028 0.965 1.00 0.00 O ATOM 115 CB CYS A 9 -2.242 2.693 0.983 1.00 0.00 C ATOM 116 SG CYS A 9 -0.462 2.300 1.047 1.00 0.00 S ATOM 0 H CYS A 9 -1.056 4.685 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.635 4.171 0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.648 2.653 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.752 1.924 0.404 1.00 0.00 H new ATOM 200 N SER A 16 -7.798 -0.277 3.648 1.00 0.00 N ATOM 201 CA SER A 16 -6.876 -1.284 4.131 1.00 0.00 C ATOM 202 C SER A 16 -6.397 -2.148 2.974 1.00 0.00 C ATOM 203 O SER A 16 -7.163 -2.465 2.071 1.00 0.00 O ATOM 204 CB SER A 16 -7.549 -2.153 5.187 1.00 0.00 C ATOM 205 OG SER A 16 -8.346 -1.363 6.054 1.00 0.00 O ATOM 0 HA SER A 16 -6.018 -0.786 4.582 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.168 -2.908 4.703 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.792 -2.684 5.764 1.00 0.00 H new ATOM 0 HG SER A 16 -8.531 -0.498 5.631 1.00 0.00 H new ATOM 211 N CYS A 17 -5.131 -2.512 3.000 1.00 0.00 N ATOM 212 CA CYS A 17 -4.551 -3.334 1.948 1.00 0.00 C ATOM 213 C CYS A 17 -4.984 -4.791 2.112 1.00 0.00 C ATOM 214 O CYS A 17 -5.110 -5.280 3.236 1.00 0.00 O ATOM 215 CB CYS A 17 -3.023 -3.257 1.990 1.00 0.00 C ATOM 216 SG CYS A 17 -2.354 -1.576 2.225 1.00 0.00 S ATOM 0 H CYS A 17 -4.479 -2.252 3.740 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.905 -2.956 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.662 -3.894 2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.626 -3.665 1.061 1.00 0.00 H new ATOM 221 N CYS A 18 -5.187 -5.478 0.996 1.00 0.00 N ATOM 222 CA CYS A 18 -5.570 -6.882 1.012 1.00 0.00 C ATOM 223 C CYS A 18 -4.453 -7.695 1.628 1.00 0.00 C ATOM 224 O CYS A 18 -3.284 -7.346 1.511 1.00 0.00 O ATOM 225 CB CYS A 18 -5.843 -7.396 -0.407 1.00 0.00 C ATOM 226 SG CYS A 18 -7.073 -6.439 -1.354 1.00 0.00 S ATOM 0 H CYS A 18 -5.092 -5.081 0.061 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.483 -6.984 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.905 -7.401 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.181 -8.430 -0.343 1.00 0.00 H new ATOM 231 N LYS A 19 -4.813 -8.770 2.285 1.00 0.00 N ATOM 232 CA LYS A 19 -3.832 -9.622 2.913 1.00 0.00 C ATOM 233 C LYS A 19 -3.174 -10.528 1.875 1.00 0.00 C ATOM 234 O LYS A 19 -3.832 -10.998 0.949 1.00 0.00 O ATOM 235 CB LYS A 19 -4.492 -10.450 4.011 1.00 0.00 C ATOM 236 CG LYS A 19 -5.693 -11.254 3.538 1.00 0.00 C ATOM 237 CD LYS A 19 -6.309 -12.057 4.669 1.00 0.00 C ATOM 238 CE LYS A 19 -5.376 -13.157 5.153 1.00 0.00 C ATOM 239 NZ LYS A 19 -5.989 -13.964 6.243 1.00 0.00 N ATOM 0 H LYS A 19 -5.779 -9.076 2.399 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.057 -9.001 3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.753 -11.132 4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.806 -9.785 4.815 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.441 -10.580 3.120 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.388 -11.927 2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.548 -11.392 5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.247 -12.498 4.333 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.120 -13.809 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.446 -12.714 5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.322 -14.703 6.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.210 -13.346 7.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.863 -14.408 5.897 1.00 0.00 H new ATOM 253 N PRO A 20 -1.862 -10.768 2.008 1.00 0.00 N ATOM 254 CA PRO A 20 -1.045 -10.236 3.082 1.00 0.00 C ATOM 255 C PRO A 20 -0.193 -9.031 2.666 1.00 0.00 C ATOM 256 O PRO A 20 0.928 -8.872 3.148 1.00 0.00 O ATOM 257 CB PRO A 20 -0.147 -11.434 3.378 1.00 0.00 C ATOM 258 CG PRO A 20 0.042 -12.115 2.049 1.00 0.00 C ATOM 259 CD PRO A 20 -1.053 -11.613 1.125 1.00 0.00 C ATOM 0 HA PRO A 20 -1.638 -9.863 3.917 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.807 -11.118 3.799 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.609 -12.104 4.103 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.026 -11.889 1.638 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.016 -13.198 2.160 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.647 -11.048 0.286 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.635 -12.433 0.705 1.00 0.00 H new ATOM 267 N TYR A 21 -0.720 -8.184 1.790 1.00 0.00 N ATOM 268 CA TYR A 21 0.016 -7.000 1.342 1.00 0.00 C ATOM 269 C TYR A 21 0.035 -5.949 2.444 1.00 0.00 C ATOM 270 O TYR A 21 -0.828 -5.944 3.324 1.00 0.00 O ATOM 271 CB TYR A 21 -0.585 -6.411 0.054 1.00 0.00 C ATOM 272 CG TYR A 21 -0.872 -7.444 -1.019 1.00 0.00 C ATOM 273 CD1 TYR A 21 0.123 -7.853 -1.892 1.00 0.00 C ATOM 274 CD2 TYR A 21 -2.133 -8.013 -1.155 1.00 0.00 C ATOM 275 CE1 TYR A 21 -0.125 -8.795 -2.870 1.00 0.00 C ATOM 276 CE2 TYR A 21 -2.390 -8.957 -2.132 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.382 -9.345 -2.987 1.00 0.00 C ATOM 278 OH TYR A 21 -1.630 -10.281 -3.961 1.00 0.00 O ATOM 0 H TYR A 21 -1.646 -8.290 1.376 1.00 0.00 H new ATOM 0 HA TYR A 21 1.038 -7.307 1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.511 -5.892 0.301 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.101 -5.665 -0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.112 -7.427 -1.806 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.926 -7.712 -0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.664 -9.100 -3.541 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.376 -9.388 -2.224 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.085 -10.083 -4.751 1.00 0.00 H new ATOM 288 N LEU A 22 1.032 -5.078 2.418 1.00 0.00 N ATOM 289 CA LEU A 22 1.159 -4.051 3.441 1.00 0.00 C ATOM 290 C LEU A 22 1.459 -2.683 2.833 1.00 0.00 C ATOM 291 O LEU A 22 2.260 -2.566 1.904 1.00 0.00 O ATOM 292 CB LEU A 22 2.268 -4.444 4.423 1.00 0.00 C ATOM 293 CG LEU A 22 2.540 -3.441 5.549 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.334 -3.326 6.470 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.777 -3.848 6.334 1.00 0.00 C ATOM 0 H LEU A 22 1.761 -5.061 1.705 1.00 0.00 H new ATOM 0 HA LEU A 22 0.207 -3.975 3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.010 -5.404 4.870 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.190 -4.592 3.862 1.00 0.00 H new ATOM 0 HG LEU A 22 2.721 -2.463 5.103 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.548 -2.609 7.262 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.470 -2.987 5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.118 -4.299 6.910 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.957 -3.126 7.130 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.624 -4.836 6.768 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.639 -3.875 5.667 1.00 0.00 H new ATOM 307 N CYS A 23 0.812 -1.655 3.374 1.00 0.00 N ATOM 308 CA CYS A 23 1.002 -0.283 2.916 1.00 0.00 C ATOM 309 C CYS A 23 2.401 0.190 3.288 1.00 0.00 C ATOM 310 O CYS A 23 2.770 0.191 4.462 1.00 0.00 O ATOM 311 CB CYS A 23 -0.057 0.631 3.549 1.00 0.00 C ATOM 312 SG CYS A 23 0.021 2.372 3.016 1.00 0.00 S ATOM 0 H CYS A 23 0.144 -1.749 4.139 1.00 0.00 H new ATOM 0 HA CYS A 23 0.892 -0.244 1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.045 0.237 3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.051 0.592 4.633 1.00 0.00 H new ATOM 317 N SER A 24 3.189 0.568 2.295 1.00 0.00 N ATOM 318 CA SER A 24 4.544 1.015 2.553 1.00 0.00 C ATOM 319 C SER A 24 4.656 2.535 2.498 1.00 0.00 C ATOM 320 O SER A 24 4.309 3.167 1.497 1.00 0.00 O ATOM 321 CB SER A 24 5.528 0.363 1.567 1.00 0.00 C ATOM 322 OG SER A 24 5.219 0.688 0.223 1.00 0.00 O ATOM 0 H SER A 24 2.916 0.574 1.312 1.00 0.00 H new ATOM 0 HA SER A 24 4.806 0.702 3.564 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.542 0.690 1.796 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.506 -0.719 1.694 1.00 0.00 H new ATOM 0 HG SER A 24 4.299 0.417 0.024 1.00 0.00 H new ATOM 328 N CYS A 25 5.164 3.103 3.581 1.00 0.00 N ATOM 329 CA CYS A 25 5.370 4.539 3.697 1.00 0.00 C ATOM 330 C CYS A 25 6.856 4.801 3.917 1.00 0.00 C ATOM 331 O CYS A 25 7.251 5.394 4.920 1.00 0.00 O ATOM 332 CB CYS A 25 4.565 5.121 4.866 1.00 0.00 C ATOM 333 SG CYS A 25 2.772 5.245 4.572 1.00 0.00 S ATOM 0 H CYS A 25 5.447 2.578 4.409 1.00 0.00 H new ATOM 0 HA CYS A 25 5.029 5.022 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.732 4.502 5.748 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.951 6.114 5.096 1.00 0.00 H new ATOM 338 N ILE A 26 7.677 4.313 2.991 1.00 0.00 N ATOM 339 CA ILE A 26 9.136 4.444 3.079 1.00 0.00 C ATOM 340 C ILE A 26 9.632 5.871 2.837 1.00 0.00 C ATOM 341 O ILE A 26 10.589 6.078 2.097 1.00 0.00 O ATOM 342 CB ILE A 26 9.839 3.492 2.090 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.229 3.623 0.688 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.748 2.059 2.590 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.929 2.787 -0.363 1.00 0.00 C ATOM 0 H ILE A 26 7.355 3.817 2.160 1.00 0.00 H new ATOM 0 HA ILE A 26 9.391 4.174 4.104 1.00 0.00 H new ATOM 0 HB ILE A 26 10.891 3.768 2.025 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.179 3.333 0.730 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.258 4.670 0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.247 1.395 1.884 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.231 1.982 3.564 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.701 1.771 2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.442 2.932 -1.327 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.973 3.092 -0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.877 1.734 -0.085 1.00 0.00 H new ATOM 357 N PHE A 27 8.988 6.837 3.485 1.00 0.00 N ATOM 358 CA PHE A 27 9.355 8.252 3.376 1.00 0.00 C ATOM 359 C PHE A 27 9.226 8.770 1.945 1.00 0.00 C ATOM 360 O PHE A 27 9.783 9.810 1.598 1.00 0.00 O ATOM 361 CB PHE A 27 10.780 8.488 3.896 1.00 0.00 C ATOM 362 CG PHE A 27 10.904 8.444 5.398 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.461 7.346 6.120 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.474 9.504 6.084 1.00 0.00 C ATOM 365 CE1 PHE A 27 10.580 7.310 7.497 1.00 0.00 C ATOM 366 CE2 PHE A 27 11.597 9.474 7.460 1.00 0.00 C ATOM 367 CZ PHE A 27 11.149 8.375 8.167 1.00 0.00 C ATOM 0 H PHE A 27 8.195 6.664 4.103 1.00 0.00 H new ATOM 0 HA PHE A 27 8.653 8.811 3.995 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.441 7.736 3.466 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.128 9.458 3.542 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.018 6.509 5.601 1.00 0.00 H new ATOM 0 HD2 PHE A 27 11.827 10.365 5.536 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.228 6.450 8.048 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.043 10.308 7.982 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.244 8.349 9.243 1.00 0.00 H new ATOM 377 N PHE A 28 8.469 8.056 1.130 1.00 0.00 N ATOM 378 CA PHE A 28 8.244 8.456 -0.250 1.00 0.00 C ATOM 379 C PHE A 28 6.764 8.651 -0.489 1.00 0.00 C ATOM 380 O PHE A 28 5.947 7.807 -0.126 1.00 0.00 O ATOM 381 CB PHE A 28 8.782 7.422 -1.241 1.00 0.00 C ATOM 382 CG PHE A 28 10.268 7.493 -1.491 1.00 0.00 C ATOM 383 CD1 PHE A 28 11.171 7.577 -0.444 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.757 7.472 -2.788 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.530 7.640 -0.684 1.00 0.00 C ATOM 386 CE2 PHE A 28 12.115 7.535 -3.035 1.00 0.00 C ATOM 387 CZ PHE A 28 13.003 7.618 -1.980 1.00 0.00 C ATOM 0 H PHE A 28 7.998 7.193 1.401 1.00 0.00 H new ATOM 0 HA PHE A 28 8.781 9.390 -0.413 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.538 6.426 -0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.262 7.546 -2.191 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.808 7.593 0.573 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.067 7.406 -3.616 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.222 7.706 0.143 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.482 7.519 -4.051 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.065 7.666 -2.169 1.00 0.00 H new ATOM 397 N TYR A 29 6.433 9.766 -1.098 1.00 0.00 N ATOM 398 CA TYR A 29 5.052 10.092 -1.407 1.00 0.00 C ATOM 399 C TYR A 29 4.694 9.591 -2.803 1.00 0.00 C ATOM 400 O TYR A 29 5.407 9.877 -3.766 1.00 0.00 O ATOM 401 CB TYR A 29 4.829 11.606 -1.317 1.00 0.00 C ATOM 402 CG TYR A 29 3.383 12.020 -1.488 1.00 0.00 C ATOM 403 CD1 TYR A 29 2.412 11.608 -0.583 1.00 0.00 C ATOM 404 CD2 TYR A 29 2.989 12.813 -2.558 1.00 0.00 C ATOM 405 CE1 TYR A 29 1.089 11.976 -0.741 1.00 0.00 C ATOM 406 CE2 TYR A 29 1.668 13.185 -2.721 1.00 0.00 C ATOM 407 CZ TYR A 29 0.723 12.764 -1.811 1.00 0.00 C ATOM 408 OH TYR A 29 -0.593 13.130 -1.971 1.00 0.00 O ATOM 0 H TYR A 29 7.107 10.472 -1.394 1.00 0.00 H new ATOM 0 HA TYR A 29 4.406 9.600 -0.679 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.187 11.960 -0.350 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.431 12.099 -2.080 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.696 10.991 0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.727 13.144 -3.274 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.346 11.648 -0.030 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.378 13.803 -3.558 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.683 13.686 -2.773 1.00 0.00 H new ATOM 418 N PRO A 30 3.588 8.850 -2.942 1.00 0.00 N ATOM 419 CA PRO A 30 2.710 8.480 -1.844 1.00 0.00 C ATOM 420 C PRO A 30 3.005 7.079 -1.307 1.00 0.00 C ATOM 421 O PRO A 30 3.866 6.367 -1.831 1.00 0.00 O ATOM 422 CB PRO A 30 1.344 8.514 -2.523 1.00 0.00 C ATOM 423 CG PRO A 30 1.605 8.132 -3.953 1.00 0.00 C ATOM 424 CD PRO A 30 3.090 8.291 -4.203 1.00 0.00 C ATOM 0 HA PRO A 30 2.810 9.133 -0.977 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.652 7.818 -2.050 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.895 9.505 -2.456 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.293 7.104 -4.138 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.032 8.766 -4.630 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.563 7.337 -4.434 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.287 8.957 -5.043 1.00 0.00 H new ATOM 432 N CYS A 31 2.266 6.675 -0.287 1.00 0.00 N ATOM 433 CA CYS A 31 2.428 5.347 0.282 1.00 0.00 C ATOM 434 C CYS A 31 1.717 4.345 -0.611 1.00 0.00 C ATOM 435 O CYS A 31 0.751 4.694 -1.284 1.00 0.00 O ATOM 436 CB CYS A 31 1.850 5.277 1.697 1.00 0.00 C ATOM 437 SG CYS A 31 2.632 6.394 2.903 1.00 0.00 S ATOM 0 H CYS A 31 1.550 7.245 0.163 1.00 0.00 H new ATOM 0 HA CYS A 31 3.491 5.116 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.785 5.505 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.941 4.253 2.060 1.00 0.00 H new ATOM 442 N SER A 32 2.188 3.112 -0.644 1.00 0.00 N ATOM 443 CA SER A 32 1.557 2.116 -1.494 1.00 0.00 C ATOM 444 C SER A 32 1.680 0.707 -0.922 1.00 0.00 C ATOM 445 O SER A 32 2.755 0.296 -0.489 1.00 0.00 O ATOM 446 CB SER A 32 2.166 2.181 -2.895 1.00 0.00 C ATOM 447 OG SER A 32 3.571 2.380 -2.831 1.00 0.00 O ATOM 0 H SER A 32 2.988 2.780 -0.105 1.00 0.00 H new ATOM 0 HA SER A 32 0.492 2.344 -1.545 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.950 1.258 -3.432 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.705 2.993 -3.458 1.00 0.00 H new ATOM 0 HG SER A 32 3.788 3.282 -3.146 1.00 0.00 H new ATOM 453 N CYS A 33 0.577 -0.035 -0.943 1.00 0.00 N ATOM 454 CA CYS A 33 0.574 -1.401 -0.456 1.00 0.00 C ATOM 455 C CYS A 33 1.418 -2.226 -1.394 1.00 0.00 C ATOM 456 O CYS A 33 1.253 -2.135 -2.614 1.00 0.00 O ATOM 457 CB CYS A 33 -0.843 -1.985 -0.388 1.00 0.00 C ATOM 458 SG CYS A 33 -2.088 -0.871 0.339 1.00 0.00 S ATOM 0 H CYS A 33 -0.324 0.291 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 33 0.975 -1.417 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.160 -2.254 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.815 -2.906 0.194 1.00 0.00 H new ATOM 463 N ARG A 34 2.329 -2.993 -0.824 1.00 0.00 N ATOM 464 CA ARG A 34 3.238 -3.828 -1.586 1.00 0.00 C ATOM 465 C ARG A 34 3.090 -5.278 -1.165 1.00 0.00 C ATOM 466 O ARG A 34 2.738 -5.557 -0.014 1.00 0.00 O ATOM 467 CB ARG A 34 4.685 -3.376 -1.356 1.00 0.00 C ATOM 468 CG ARG A 34 4.950 -1.942 -1.776 1.00 0.00 C ATOM 469 CD ARG A 34 4.841 -1.776 -3.280 1.00 0.00 C ATOM 470 NE ARG A 34 4.745 -0.369 -3.667 1.00 0.00 N ATOM 471 CZ ARG A 34 4.770 0.063 -4.927 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.963 -0.793 -5.926 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.609 1.355 -5.184 1.00 0.00 N ATOM 0 H ARG A 34 2.459 -3.054 0.186 1.00 0.00 H new ATOM 0 HA ARG A 34 2.994 -3.733 -2.644 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.927 -3.486 -0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.355 -4.036 -1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.239 -1.280 -1.283 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.945 -1.643 -1.447 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.711 -2.226 -3.759 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.964 -2.313 -3.642 1.00 0.00 H new ATOM 0 HE ARG A 34 4.653 0.325 -2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.093 -1.785 -5.729 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.981 -0.457 -6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.467 2.013 -4.418 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.628 1.690 -6.147 1.00 0.00 H new ATOM 487 N PRO A 35 3.364 -6.216 -2.084 1.00 0.00 N ATOM 488 CA PRO A 35 3.282 -7.646 -1.792 1.00 0.00 C ATOM 489 C PRO A 35 4.195 -8.005 -0.630 1.00 0.00 C ATOM 490 O PRO A 35 5.252 -7.398 -0.460 1.00 0.00 O ATOM 491 CB PRO A 35 3.762 -8.321 -3.082 1.00 0.00 C ATOM 492 CG PRO A 35 3.617 -7.289 -4.145 1.00 0.00 C ATOM 493 CD PRO A 35 3.791 -5.958 -3.470 1.00 0.00 C ATOM 0 HA PRO A 35 2.278 -7.959 -1.505 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.797 -8.650 -2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.166 -9.205 -3.308 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.364 -7.429 -4.927 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.639 -7.358 -4.622 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.826 -5.618 -3.514 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.181 -5.187 -3.941 1.00 0.00 H new