USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 149 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.00933 USER MOD Single : A 17 SER OG : rot 83:sc= 0.622 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -116:sc= 0.00244 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 67 N PHE A 12 -18.709 1.155 -1.374 1.00 0.00 N ATOM 68 CA PHE A 12 -17.605 0.397 -1.952 1.00 0.00 C ATOM 69 C PHE A 12 -16.437 1.314 -2.300 1.00 0.00 C ATOM 70 O PHE A 12 -15.328 1.140 -1.797 1.00 0.00 O ATOM 71 CB PHE A 12 -18.076 -0.353 -3.200 1.00 0.00 C ATOM 72 CG PHE A 12 -18.140 -1.842 -3.013 1.00 0.00 C ATOM 73 CD1 PHE A 12 -19.281 -2.440 -2.502 1.00 0.00 C ATOM 74 CD2 PHE A 12 -17.060 -2.642 -3.348 1.00 0.00 C ATOM 75 CE1 PHE A 12 -19.342 -3.810 -2.328 1.00 0.00 C ATOM 76 CE2 PHE A 12 -17.116 -4.012 -3.177 1.00 0.00 C ATOM 77 CZ PHE A 12 -18.258 -4.597 -2.666 1.00 0.00 C ATOM 0 HA PHE A 12 -17.263 -0.325 -1.211 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -19.063 0.013 -3.484 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -17.402 -0.127 -4.027 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -20.131 -1.829 -2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -16.164 -2.190 -3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -20.236 -4.265 -1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -16.267 -4.625 -3.443 1.00 0.00 H new ATOM 0 HZ PHE A 12 -18.304 -5.668 -2.531 1.00 0.00 H new ATOM 87 N THR A 13 -16.697 2.289 -3.165 1.00 0.00 N ATOM 88 CA THR A 13 -15.671 3.239 -3.590 1.00 0.00 C ATOM 89 C THR A 13 -14.937 3.847 -2.396 1.00 0.00 C ATOM 90 O THR A 13 -13.793 4.283 -2.518 1.00 0.00 O ATOM 91 CB THR A 13 -16.301 4.352 -4.427 1.00 0.00 C ATOM 92 OG1 THR A 13 -17.241 5.085 -3.661 1.00 0.00 O ATOM 93 CG2 THR A 13 -17.012 3.843 -5.660 1.00 0.00 C ATOM 0 H THR A 13 -17.612 2.444 -3.588 1.00 0.00 H new ATOM 0 HA THR A 13 -14.944 2.693 -4.192 1.00 0.00 H new ATOM 0 HB THR A 13 -15.470 4.983 -4.741 1.00 0.00 H new ATOM 0 HG1 THR A 13 -17.632 5.794 -4.214 1.00 0.00 H new ATOM 0 HG21 THR A 13 -17.436 4.684 -6.209 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.303 3.315 -6.297 1.00 0.00 H new ATOM 0 HG23 THR A 13 -17.811 3.163 -5.365 1.00 0.00 H new ATOM 101 N SER A 14 -15.605 3.886 -1.248 1.00 0.00 N ATOM 102 CA SER A 14 -15.014 4.457 -0.044 1.00 0.00 C ATOM 103 C SER A 14 -14.157 3.437 0.705 1.00 0.00 C ATOM 104 O SER A 14 -13.157 3.796 1.327 1.00 0.00 O ATOM 105 CB SER A 14 -16.110 4.988 0.881 1.00 0.00 C ATOM 106 OG SER A 14 -17.299 5.261 0.161 1.00 0.00 O ATOM 0 H SER A 14 -16.553 3.530 -1.126 1.00 0.00 H new ATOM 0 HA SER A 14 -14.367 5.278 -0.354 1.00 0.00 H new ATOM 0 HB2 SER A 14 -16.315 4.257 1.663 1.00 0.00 H new ATOM 0 HB3 SER A 14 -15.764 5.896 1.375 1.00 0.00 H new ATOM 0 HG SER A 14 -17.984 5.597 0.776 1.00 0.00 H new ATOM 112 N ASP A 15 -14.556 2.170 0.655 1.00 0.00 N ATOM 113 CA ASP A 15 -13.821 1.114 1.346 1.00 0.00 C ATOM 114 C ASP A 15 -12.741 0.503 0.456 1.00 0.00 C ATOM 115 O ASP A 15 -11.652 0.174 0.928 1.00 0.00 O ATOM 116 CB ASP A 15 -14.779 0.021 1.827 1.00 0.00 C ATOM 117 CG ASP A 15 -15.745 -0.424 0.747 1.00 0.00 C ATOM 118 OD1 ASP A 15 -15.278 -0.862 -0.325 1.00 0.00 O ATOM 119 OD2 ASP A 15 -16.970 -0.336 0.975 1.00 0.00 O ATOM 0 H ASP A 15 -15.380 1.850 0.146 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.331 1.568 2.207 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.202 -0.838 2.169 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -15.343 0.389 2.684 1.00 0.00 H new ATOM 124 N VAL A 16 -13.045 0.346 -0.828 1.00 0.00 N ATOM 125 CA VAL A 16 -12.092 -0.234 -1.768 1.00 0.00 C ATOM 126 C VAL A 16 -10.798 0.573 -1.829 1.00 0.00 C ATOM 127 O VAL A 16 -9.762 0.073 -2.266 1.00 0.00 O ATOM 128 CB VAL A 16 -12.684 -0.351 -3.183 1.00 0.00 C ATOM 129 CG1 VAL A 16 -13.689 -1.491 -3.236 1.00 0.00 C ATOM 130 CG2 VAL A 16 -13.321 0.963 -3.612 1.00 0.00 C ATOM 0 H VAL A 16 -13.940 0.611 -1.240 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.868 -1.234 -1.397 1.00 0.00 H new ATOM 0 HB VAL A 16 -11.878 -0.571 -3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -14.102 -1.565 -4.242 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.192 -2.426 -2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -14.494 -1.300 -2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -13.733 0.857 -4.616 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -14.120 1.224 -2.918 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -12.567 1.750 -3.611 1.00 0.00 H new ATOM 140 N SER A 17 -10.856 1.822 -1.387 1.00 0.00 N ATOM 141 CA SER A 17 -9.679 2.680 -1.390 1.00 0.00 C ATOM 142 C SER A 17 -8.703 2.268 -0.288 1.00 0.00 C ATOM 143 O SER A 17 -7.522 2.614 -0.332 1.00 0.00 O ATOM 144 CB SER A 17 -10.089 4.142 -1.203 1.00 0.00 C ATOM 145 OG SER A 17 -11.004 4.548 -2.206 1.00 0.00 O ATOM 0 H SER A 17 -11.701 2.262 -1.023 1.00 0.00 H new ATOM 0 HA SER A 17 -9.180 2.569 -2.353 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.541 4.273 -0.220 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.204 4.778 -1.235 1.00 0.00 H new ATOM 0 HG SER A 17 -11.909 4.268 -1.956 1.00 0.00 H new ATOM 151 N SER A 18 -9.207 1.539 0.707 1.00 0.00 N ATOM 152 CA SER A 18 -8.383 1.095 1.827 1.00 0.00 C ATOM 153 C SER A 18 -7.743 -0.271 1.571 1.00 0.00 C ATOM 154 O SER A 18 -6.519 -0.401 1.586 1.00 0.00 O ATOM 155 CB SER A 18 -9.221 1.040 3.105 1.00 0.00 C ATOM 156 OG SER A 18 -8.523 0.379 4.146 1.00 0.00 O ATOM 0 H SER A 18 -10.182 1.244 0.759 1.00 0.00 H new ATOM 0 HA SER A 18 -7.577 1.820 1.942 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.476 2.052 3.420 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.159 0.522 2.906 1.00 0.00 H new ATOM 0 HG SER A 18 -9.080 0.359 4.952 1.00 0.00 H new ATOM 162 N TYR A 19 -8.575 -1.294 1.367 1.00 0.00 N ATOM 163 CA TYR A 19 -8.083 -2.657 1.143 1.00 0.00 C ATOM 164 C TYR A 19 -6.922 -2.683 0.147 1.00 0.00 C ATOM 165 O TYR A 19 -5.984 -3.466 0.296 1.00 0.00 O ATOM 166 CB TYR A 19 -9.220 -3.574 0.663 1.00 0.00 C ATOM 167 CG TYR A 19 -9.379 -3.643 -0.840 1.00 0.00 C ATOM 168 CD1 TYR A 19 -9.805 -2.540 -1.559 1.00 0.00 C ATOM 169 CD2 TYR A 19 -9.102 -4.813 -1.535 1.00 0.00 C ATOM 170 CE1 TYR A 19 -9.954 -2.594 -2.932 1.00 0.00 C ATOM 171 CE2 TYR A 19 -9.248 -4.879 -2.908 1.00 0.00 C ATOM 172 CZ TYR A 19 -9.674 -3.766 -3.602 1.00 0.00 C ATOM 173 OH TYR A 19 -9.821 -3.826 -4.968 1.00 0.00 O ATOM 0 H TYR A 19 -9.591 -1.206 1.352 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.711 -3.029 2.097 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -9.043 -4.580 1.043 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -10.157 -3.228 1.099 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -10.025 -1.620 -1.038 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.767 -5.686 -0.994 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.288 -1.723 -3.477 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.030 -5.797 -3.434 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.582 -4.722 -5.284 1.00 0.00 H new ATOM 183 N LEU A 20 -6.991 -1.827 -0.869 1.00 0.00 N ATOM 184 CA LEU A 20 -5.945 -1.762 -1.885 1.00 0.00 C ATOM 185 C LEU A 20 -4.571 -1.572 -1.248 1.00 0.00 C ATOM 186 O LEU A 20 -4.453 -1.016 -0.156 1.00 0.00 O ATOM 187 CB LEU A 20 -6.226 -0.624 -2.870 1.00 0.00 C ATOM 188 CG LEU A 20 -6.538 0.731 -2.231 1.00 0.00 C ATOM 189 CD1 LEU A 20 -5.307 1.294 -1.539 1.00 0.00 C ATOM 190 CD2 LEU A 20 -7.054 1.705 -3.280 1.00 0.00 C ATOM 0 H LEU A 20 -7.758 -1.170 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.945 -2.709 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.361 -0.509 -3.523 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.066 -0.911 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.315 0.587 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.550 2.258 -1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.980 0.604 -0.761 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.507 1.424 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.272 2.664 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.297 1.843 -4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.963 1.307 -3.730 1.00 0.00 H new ATOM 261 N LYS A 26 5.039 -1.243 2.147 1.00 0.00 N ATOM 262 CA LYS A 26 6.056 -1.219 3.199 1.00 0.00 C ATOM 263 C LYS A 26 7.442 -1.552 2.650 1.00 0.00 C ATOM 264 O LYS A 26 8.454 -1.100 3.183 1.00 0.00 O ATOM 265 CB LYS A 26 5.687 -2.205 4.310 1.00 0.00 C ATOM 266 CG LYS A 26 4.930 -1.566 5.463 1.00 0.00 C ATOM 267 CD LYS A 26 3.446 -1.434 5.155 1.00 0.00 C ATOM 268 CE LYS A 26 2.944 -0.025 5.429 1.00 0.00 C ATOM 269 NZ LYS A 26 3.409 0.927 4.425 1.00 0.00 N ATOM 0 HA LYS A 26 6.089 -0.208 3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.080 -3.006 3.887 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.598 -2.664 4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.063 -2.166 6.363 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.348 -0.581 5.672 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.266 -1.689 4.111 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.883 -2.146 5.759 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.854 -0.026 5.450 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.281 0.295 6.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.029 1.631 4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.938 0.421 3.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.592 1.408 3.998 1.00 0.00 H new ATOM 281 N GLU A 27 7.482 -2.346 1.586 1.00 0.00 N ATOM 282 CA GLU A 27 8.746 -2.738 0.971 1.00 0.00 C ATOM 283 C GLU A 27 9.582 -1.517 0.584 1.00 0.00 C ATOM 284 O GLU A 27 10.799 -1.616 0.428 1.00 0.00 O ATOM 285 CB GLU A 27 8.486 -3.602 -0.264 1.00 0.00 C ATOM 286 CG GLU A 27 8.071 -5.027 0.067 1.00 0.00 C ATOM 287 CD GLU A 27 7.851 -5.873 -1.172 1.00 0.00 C ATOM 288 OE1 GLU A 27 8.843 -6.176 -1.867 1.00 0.00 O ATOM 289 OE2 GLU A 27 6.687 -6.233 -1.446 1.00 0.00 O ATOM 0 H GLU A 27 6.654 -2.731 1.131 1.00 0.00 H new ATOM 0 HA GLU A 27 9.308 -3.315 1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.706 -3.136 -0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.388 -3.628 -0.876 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.838 -5.490 0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.154 -5.007 0.656 1.00 0.00 H new ATOM 296 N PHE A 28 8.927 -0.369 0.425 1.00 0.00 N ATOM 297 CA PHE A 28 9.623 0.859 0.051 1.00 0.00 C ATOM 298 C PHE A 28 10.442 1.409 1.218 1.00 0.00 C ATOM 299 O PHE A 28 11.600 1.788 1.051 1.00 0.00 O ATOM 300 CB PHE A 28 8.619 1.911 -0.456 1.00 0.00 C ATOM 301 CG PHE A 28 8.157 2.897 0.587 1.00 0.00 C ATOM 302 CD1 PHE A 28 8.994 3.916 1.016 1.00 0.00 C ATOM 303 CD2 PHE A 28 6.887 2.806 1.134 1.00 0.00 C ATOM 304 CE1 PHE A 28 8.574 4.822 1.970 1.00 0.00 C ATOM 305 CE2 PHE A 28 6.462 3.710 2.089 1.00 0.00 C ATOM 306 CZ PHE A 28 7.307 4.719 2.508 1.00 0.00 C ATOM 0 H PHE A 28 7.920 -0.264 0.549 1.00 0.00 H new ATOM 0 HA PHE A 28 10.316 0.623 -0.757 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.075 2.461 -1.279 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.748 1.396 -0.861 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.986 4.002 0.599 1.00 0.00 H new ATOM 0 HD2 PHE A 28 6.222 2.019 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 28 9.236 5.611 2.295 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.470 3.628 2.507 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.977 5.426 3.255 1.00 0.00 H new ATOM 316 N ILE A 29 9.829 1.461 2.397 1.00 0.00 N ATOM 317 CA ILE A 29 10.500 1.977 3.587 1.00 0.00 C ATOM 318 C ILE A 29 11.866 1.324 3.791 1.00 0.00 C ATOM 319 O ILE A 29 12.764 1.917 4.388 1.00 0.00 O ATOM 320 CB ILE A 29 9.636 1.775 4.852 1.00 0.00 C ATOM 321 CG1 ILE A 29 10.194 2.602 6.012 1.00 0.00 C ATOM 322 CG2 ILE A 29 9.559 0.301 5.231 1.00 0.00 C ATOM 323 CD1 ILE A 29 9.134 3.069 6.986 1.00 0.00 C ATOM 0 H ILE A 29 8.870 1.153 2.554 1.00 0.00 H new ATOM 0 HA ILE A 29 10.646 3.045 3.426 1.00 0.00 H new ATOM 0 HB ILE A 29 8.625 2.118 4.634 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.933 2.007 6.549 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.715 3.471 5.610 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.945 0.187 6.124 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.115 -0.263 4.411 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.562 -0.077 5.429 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.601 3.649 7.782 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.407 3.691 6.463 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.629 2.204 7.416 1.00 0.00 H new ATOM 335 N ALA A 30 12.021 0.106 3.286 1.00 0.00 N ATOM 336 CA ALA A 30 13.281 -0.616 3.410 1.00 0.00 C ATOM 337 C ALA A 30 14.300 -0.125 2.384 1.00 0.00 C ATOM 338 O ALA A 30 15.503 -0.333 2.542 1.00 0.00 O ATOM 339 CB ALA A 30 13.049 -2.111 3.253 1.00 0.00 C ATOM 0 H ALA A 30 11.290 -0.402 2.787 1.00 0.00 H new ATOM 0 HA ALA A 30 13.685 -0.424 4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 30 13.998 -2.638 3.348 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.363 -2.456 4.027 1.00 0.00 H new ATOM 0 HB3 ALA A 30 12.619 -2.311 2.272 1.00 0.00 H new ATOM 345 N TRP A 31 13.810 0.522 1.330 1.00 0.00 N ATOM 346 CA TRP A 31 14.674 1.036 0.275 1.00 0.00 C ATOM 347 C TRP A 31 15.350 2.343 0.696 1.00 0.00 C ATOM 348 O TRP A 31 16.522 2.567 0.395 1.00 0.00 O ATOM 349 CB TRP A 31 13.862 1.233 -1.017 1.00 0.00 C ATOM 350 CG TRP A 31 13.981 2.604 -1.617 1.00 0.00 C ATOM 351 CD1 TRP A 31 15.098 3.162 -2.168 1.00 0.00 C ATOM 352 CD2 TRP A 31 12.946 3.589 -1.720 1.00 0.00 C ATOM 353 NE1 TRP A 31 14.823 4.434 -2.606 1.00 0.00 N ATOM 354 CE2 TRP A 31 13.508 4.719 -2.343 1.00 0.00 C ATOM 355 CE3 TRP A 31 11.599 3.627 -1.348 1.00 0.00 C ATOM 356 CZ2 TRP A 31 12.771 5.872 -2.600 1.00 0.00 C ATOM 357 CZ3 TRP A 31 10.869 4.772 -1.604 1.00 0.00 C ATOM 358 CH2 TRP A 31 11.456 5.881 -2.225 1.00 0.00 C ATOM 0 H TRP A 31 12.817 0.702 1.185 1.00 0.00 H new ATOM 0 HA TRP A 31 15.462 0.306 0.090 1.00 0.00 H new ATOM 0 HB2 TRP A 31 14.187 0.497 -1.753 1.00 0.00 H new ATOM 0 HB3 TRP A 31 12.812 1.031 -0.807 1.00 0.00 H new ATOM 0 HD1 TRP A 31 16.058 2.674 -2.248 1.00 0.00 H new ATOM 0 HE1 TRP A 31 15.488 5.064 -3.054 1.00 0.00 H new ATOM 0 HE3 TRP A 31 11.137 2.776 -0.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.222 6.729 -3.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.828 4.812 -1.320 1.00 0.00 H new ATOM 0 HH2 TRP A 31 10.858 6.761 -2.412 1.00 0.00 H new ATOM 369 N LEU A 32 14.607 3.207 1.384 1.00 0.00 N ATOM 370 CA LEU A 32 15.155 4.488 1.826 1.00 0.00 C ATOM 371 C LEU A 32 15.789 4.374 3.210 1.00 0.00 C ATOM 372 O LEU A 32 16.902 4.850 3.430 1.00 0.00 O ATOM 373 CB LEU A 32 14.092 5.603 1.825 1.00 0.00 C ATOM 374 CG LEU A 32 12.630 5.159 1.727 1.00 0.00 C ATOM 375 CD1 LEU A 32 12.052 4.940 3.115 1.00 0.00 C ATOM 376 CD2 LEU A 32 11.814 6.197 0.970 1.00 0.00 C ATOM 0 H LEU A 32 13.634 3.047 1.646 1.00 0.00 H new ATOM 0 HA LEU A 32 15.929 4.759 1.107 1.00 0.00 H new ATOM 0 HB2 LEU A 32 14.210 6.186 2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 32 14.301 6.272 0.990 1.00 0.00 H new ATOM 0 HG LEU A 32 12.586 4.217 1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.012 4.625 3.030 1.00 0.00 H new ATOM 0 HD12 LEU A 32 12.624 4.168 3.630 1.00 0.00 H new ATOM 0 HD13 LEU A 32 12.104 5.870 3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.776 5.869 0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.862 7.151 1.495 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.218 6.315 -0.035 1.00 0.00 H new ATOM 388 N VAL A 33 15.079 3.746 4.140 1.00 0.00 N ATOM 389 CA VAL A 33 15.585 3.581 5.498 1.00 0.00 C ATOM 390 C VAL A 33 16.901 2.807 5.507 1.00 0.00 C ATOM 391 O VAL A 33 17.699 2.935 6.435 1.00 0.00 O ATOM 392 CB VAL A 33 14.560 2.860 6.397 1.00 0.00 C ATOM 393 CG1 VAL A 33 15.119 2.651 7.798 1.00 0.00 C ATOM 394 CG2 VAL A 33 13.259 3.645 6.451 1.00 0.00 C ATOM 0 H VAL A 33 14.155 3.344 3.980 1.00 0.00 H new ATOM 0 HA VAL A 33 15.759 4.581 5.895 1.00 0.00 H new ATOM 0 HB VAL A 33 14.356 1.880 5.966 1.00 0.00 H new ATOM 0 HG11 VAL A 33 14.378 2.141 8.413 1.00 0.00 H new ATOM 0 HG12 VAL A 33 16.023 2.045 7.742 1.00 0.00 H new ATOM 0 HG13 VAL A 33 15.357 3.617 8.243 1.00 0.00 H new ATOM 0 HG21 VAL A 33 12.546 3.124 7.089 1.00 0.00 H new ATOM 0 HG22 VAL A 33 13.450 4.639 6.857 1.00 0.00 H new ATOM 0 HG23 VAL A 33 12.847 3.736 5.446 1.00 0.00 H new ATOM 404 N ARG A 34 17.124 2.005 4.470 1.00 0.00 N ATOM 405 CA ARG A 34 18.347 1.217 4.366 1.00 0.00 C ATOM 406 C ARG A 34 19.219 1.715 3.217 1.00 0.00 C ATOM 407 O ARG A 34 19.752 0.923 2.440 1.00 0.00 O ATOM 408 CB ARG A 34 18.011 -0.262 4.167 1.00 0.00 C ATOM 409 CG ARG A 34 16.945 -0.777 5.120 1.00 0.00 C ATOM 410 CD ARG A 34 16.470 -2.166 4.727 1.00 0.00 C ATOM 411 NE ARG A 34 17.457 -3.194 5.050 1.00 0.00 N ATOM 412 CZ ARG A 34 17.678 -3.648 6.282 1.00 0.00 C ATOM 413 NH1 ARG A 34 16.984 -3.170 7.307 1.00 0.00 N ATOM 414 NH2 ARG A 34 18.594 -4.584 6.489 1.00 0.00 N ATOM 0 H ARG A 34 16.476 1.884 3.692 1.00 0.00 H new ATOM 0 HA ARG A 34 18.904 1.332 5.296 1.00 0.00 H new ATOM 0 HB2 ARG A 34 17.674 -0.415 3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 34 18.918 -0.853 4.296 1.00 0.00 H new ATOM 0 HG2 ARG A 34 17.343 -0.801 6.134 1.00 0.00 H new ATOM 0 HG3 ARG A 34 16.099 -0.090 5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 34 15.534 -2.388 5.240 1.00 0.00 H new ATOM 0 HD3 ARG A 34 16.260 -2.188 3.658 1.00 0.00 H new ATOM 0 HE ARG A 34 18.009 -3.587 4.287 1.00 0.00 H new ATOM 0 HH11 ARG A 34 16.277 -2.451 7.153 1.00 0.00 H new ATOM 0 HH12 ARG A 34 17.158 -3.522 8.249 1.00 0.00 H new ATOM 0 HH21 ARG A 34 19.129 -4.956 5.705 1.00 0.00 H new ATOM 0 HH22 ARG A 34 18.763 -4.932 7.433 1.00 0.00 H new