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= 0.00723 USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0185 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+ 153:sc= 0.7 (180deg=0.32) USER MOD ----------------------------------------------------------------- ATOM 67 N PHE A 12 -13.299 -1.489 0.851 1.00 0.00 N ATOM 68 CA PHE A 12 -11.852 -1.352 0.990 1.00 0.00 C ATOM 69 C PHE A 12 -11.123 -2.044 -0.159 1.00 0.00 C ATOM 70 O PHE A 12 -10.124 -1.536 -0.667 1.00 0.00 O ATOM 71 CB PHE A 12 -11.394 -1.938 2.327 1.00 0.00 C ATOM 72 CG PHE A 12 -9.931 -1.737 2.606 1.00 0.00 C ATOM 73 CD1 PHE A 12 -8.990 -2.627 2.114 1.00 0.00 C ATOM 74 CD2 PHE A 12 -9.499 -0.661 3.364 1.00 0.00 C ATOM 75 CE1 PHE A 12 -7.644 -2.447 2.372 1.00 0.00 C ATOM 76 CE2 PHE A 12 -8.154 -0.475 3.625 1.00 0.00 C ATOM 77 CZ PHE A 12 -7.226 -1.369 3.128 1.00 0.00 C ATOM 0 HA PHE A 12 -11.608 -0.290 0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.974 -1.483 3.130 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -11.614 -3.006 2.340 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.312 -3.471 1.522 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -10.221 0.040 3.755 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.920 -3.148 1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.830 0.368 4.217 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.175 -1.225 3.330 1.00 0.00 H new ATOM 87 N THR A 13 -11.626 -3.208 -0.560 1.00 0.00 N ATOM 88 CA THR A 13 -11.022 -3.975 -1.646 1.00 0.00 C ATOM 89 C THR A 13 -10.738 -3.095 -2.861 1.00 0.00 C ATOM 90 O THR A 13 -9.595 -2.981 -3.303 1.00 0.00 O ATOM 91 CB THR A 13 -11.936 -5.134 -2.047 1.00 0.00 C ATOM 92 OG1 THR A 13 -13.296 -4.739 -1.998 1.00 0.00 O ATOM 93 CG2 THR A 13 -11.780 -6.353 -1.164 1.00 0.00 C ATOM 0 H THR A 13 -12.452 -3.642 -0.148 1.00 0.00 H new ATOM 0 HA THR A 13 -10.073 -4.371 -1.285 1.00 0.00 H new ATOM 0 HB THR A 13 -11.638 -5.400 -3.061 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.865 -5.493 -2.259 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.457 -7.137 -1.503 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.752 -6.712 -1.218 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.018 -6.089 -0.134 1.00 0.00 H new ATOM 101 N SER A 14 -11.786 -2.481 -3.403 1.00 0.00 N ATOM 102 CA SER A 14 -11.644 -1.619 -4.572 1.00 0.00 C ATOM 103 C SER A 14 -11.378 -0.173 -4.167 1.00 0.00 C ATOM 104 O SER A 14 -10.568 0.514 -4.790 1.00 0.00 O ATOM 105 CB SER A 14 -12.898 -1.695 -5.444 1.00 0.00 C ATOM 106 OG SER A 14 -13.439 -3.005 -5.448 1.00 0.00 O ATOM 0 H SER A 14 -12.740 -2.564 -3.052 1.00 0.00 H new ATOM 0 HA SER A 14 -10.787 -1.974 -5.145 1.00 0.00 H new ATOM 0 HB2 SER A 14 -13.644 -0.991 -5.075 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.654 -1.396 -6.463 1.00 0.00 H new ATOM 0 HG SER A 14 -14.241 -3.026 -6.011 1.00 0.00 H new ATOM 112 N ASP A 15 -12.061 0.286 -3.122 1.00 0.00 N ATOM 113 CA ASP A 15 -11.891 1.654 -2.639 1.00 0.00 C ATOM 114 C ASP A 15 -10.410 1.999 -2.495 1.00 0.00 C ATOM 115 O ASP A 15 -10.015 3.158 -2.619 1.00 0.00 O ATOM 116 CB ASP A 15 -12.603 1.837 -1.297 1.00 0.00 C ATOM 117 CG ASP A 15 -12.511 3.260 -0.781 1.00 0.00 C ATOM 118 OD1 ASP A 15 -12.259 4.172 -1.596 1.00 0.00 O ATOM 119 OD2 ASP A 15 -12.690 3.462 0.438 1.00 0.00 O ATOM 0 H ASP A 15 -12.736 -0.267 -2.594 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.334 2.329 -3.371 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -13.652 1.560 -1.405 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.168 1.159 -0.563 1.00 0.00 H new ATOM 124 N VAL A 16 -9.599 0.978 -2.237 1.00 0.00 N ATOM 125 CA VAL A 16 -8.163 1.157 -2.080 1.00 0.00 C ATOM 126 C VAL A 16 -7.471 1.226 -3.440 1.00 0.00 C ATOM 127 O VAL A 16 -6.701 2.147 -3.710 1.00 0.00 O ATOM 128 CB VAL A 16 -7.555 0.005 -1.249 1.00 0.00 C ATOM 129 CG1 VAL A 16 -6.048 -0.093 -1.449 1.00 0.00 C ATOM 130 CG2 VAL A 16 -7.892 0.182 0.223 1.00 0.00 C ATOM 0 H VAL A 16 -9.916 0.014 -2.132 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.003 2.098 -1.554 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.993 -0.929 -1.599 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.654 -0.914 -0.850 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.832 -0.276 -2.502 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.578 0.841 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.457 -0.637 0.797 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.486 1.129 0.578 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.974 0.180 0.351 1.00 0.00 H new ATOM 140 N SER A 17 -7.752 0.241 -4.288 1.00 0.00 N ATOM 141 CA SER A 17 -7.158 0.174 -5.621 1.00 0.00 C ATOM 142 C SER A 17 -7.297 1.497 -6.373 1.00 0.00 C ATOM 143 O SER A 17 -6.533 1.777 -7.297 1.00 0.00 O ATOM 144 CB SER A 17 -7.808 -0.950 -6.430 1.00 0.00 C ATOM 145 OG SER A 17 -7.989 -2.111 -5.638 1.00 0.00 O ATOM 0 H SER A 17 -8.390 -0.526 -4.075 1.00 0.00 H new ATOM 0 HA SER A 17 -6.095 -0.030 -5.496 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.771 -0.615 -6.815 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.186 -1.188 -7.293 1.00 0.00 H new ATOM 0 HG SER A 17 -8.408 -2.813 -6.178 1.00 0.00 H new ATOM 151 N SER A 18 -8.281 2.301 -5.984 1.00 0.00 N ATOM 152 CA SER A 18 -8.523 3.583 -6.635 1.00 0.00 C ATOM 153 C SER A 18 -7.439 4.610 -6.305 1.00 0.00 C ATOM 154 O SER A 18 -7.116 5.461 -7.133 1.00 0.00 O ATOM 155 CB SER A 18 -9.892 4.130 -6.227 1.00 0.00 C ATOM 156 OG SER A 18 -10.041 5.482 -6.624 1.00 0.00 O ATOM 0 H SER A 18 -8.924 2.087 -5.221 1.00 0.00 H new ATOM 0 HA SER A 18 -8.500 3.409 -7.711 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.678 3.526 -6.680 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.012 4.050 -5.147 1.00 0.00 H new ATOM 0 HG SER A 18 -10.925 5.807 -6.353 1.00 0.00 H new ATOM 162 N TYR A 19 -6.892 4.544 -5.094 1.00 0.00 N ATOM 163 CA TYR A 19 -5.863 5.496 -4.682 1.00 0.00 C ATOM 164 C TYR A 19 -4.456 5.000 -5.018 1.00 0.00 C ATOM 165 O TYR A 19 -3.661 5.730 -5.610 1.00 0.00 O ATOM 166 CB TYR A 19 -5.991 5.813 -3.183 1.00 0.00 C ATOM 167 CG TYR A 19 -5.242 4.868 -2.265 1.00 0.00 C ATOM 168 CD1 TYR A 19 -3.865 4.970 -2.101 1.00 0.00 C ATOM 169 CD2 TYR A 19 -5.915 3.883 -1.555 1.00 0.00 C ATOM 170 CE1 TYR A 19 -3.181 4.114 -1.259 1.00 0.00 C ATOM 171 CE2 TYR A 19 -5.238 3.025 -0.709 1.00 0.00 C ATOM 172 CZ TYR A 19 -3.872 3.144 -0.564 1.00 0.00 C ATOM 173 OH TYR A 19 -3.195 2.291 0.277 1.00 0.00 O ATOM 0 H TYR A 19 -7.140 3.851 -4.388 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.021 6.415 -5.247 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.631 6.827 -3.009 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.047 5.799 -2.912 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.321 5.731 -2.641 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.985 3.786 -1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.111 4.204 -1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.777 2.264 -0.164 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.829 1.668 0.691 1.00 0.00 H new ATOM 183 N LEU A 20 -4.149 3.766 -4.635 1.00 0.00 N ATOM 184 CA LEU A 20 -2.831 3.194 -4.898 1.00 0.00 C ATOM 185 C LEU A 20 -2.489 3.258 -6.385 1.00 0.00 C ATOM 186 O LEU A 20 -3.263 3.774 -7.190 1.00 0.00 O ATOM 187 CB LEU A 20 -2.773 1.744 -4.410 1.00 0.00 C ATOM 188 CG LEU A 20 -3.930 0.856 -4.870 1.00 0.00 C ATOM 189 CD1 LEU A 20 -3.929 0.717 -6.385 1.00 0.00 C ATOM 190 CD2 LEU A 20 -3.851 -0.510 -4.207 1.00 0.00 C ATOM 0 H LEU A 20 -4.790 3.144 -4.143 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.095 3.784 -4.352 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.838 1.300 -4.750 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.748 1.745 -3.320 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.865 1.329 -4.571 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.760 0.082 -6.693 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.037 1.701 -6.841 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.990 0.268 -6.709 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.682 -1.128 -4.546 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.910 -0.990 -4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.904 -0.393 -3.125 1.00 0.00 H new ATOM 261 N LYS A 26 5.379 -1.275 -4.879 1.00 0.00 N ATOM 262 CA LYS A 26 5.251 -0.311 -3.790 1.00 0.00 C ATOM 263 C LYS A 26 5.083 -1.017 -2.446 1.00 0.00 C ATOM 264 O LYS A 26 5.400 -0.455 -1.401 1.00 0.00 O ATOM 265 CB LYS A 26 4.067 0.629 -4.041 1.00 0.00 C ATOM 266 CG LYS A 26 4.108 1.342 -5.388 1.00 0.00 C ATOM 267 CD LYS A 26 5.531 1.650 -5.833 1.00 0.00 C ATOM 268 CE LYS A 26 6.259 2.522 -4.823 1.00 0.00 C ATOM 269 NZ LYS A 26 7.710 2.376 -4.918 1.00 0.00 N ATOM 0 HA LYS A 26 6.168 0.277 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.142 0.056 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.037 1.376 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.620 0.722 -6.140 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.541 2.270 -5.323 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.079 0.718 -5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.509 2.153 -6.800 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.988 3.566 -4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.933 2.260 -3.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.169 3.249 -4.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.018 1.578 -4.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.977 2.197 -5.907 1.00 0.00 H new ATOM 281 N GLU A 27 4.587 -2.254 -2.483 1.00 0.00 N ATOM 282 CA GLU A 27 4.382 -3.041 -1.267 1.00 0.00 C ATOM 283 C GLU A 27 5.566 -2.906 -0.313 1.00 0.00 C ATOM 284 O GLU A 27 5.407 -2.974 0.906 1.00 0.00 O ATOM 285 CB GLU A 27 4.180 -4.516 -1.623 1.00 0.00 C ATOM 286 CG GLU A 27 5.412 -5.171 -2.224 1.00 0.00 C ATOM 287 CD GLU A 27 5.176 -6.619 -2.605 1.00 0.00 C ATOM 288 OE1 GLU A 27 4.004 -6.991 -2.826 1.00 0.00 O ATOM 289 OE2 GLU A 27 6.162 -7.381 -2.683 1.00 0.00 O ATOM 0 H GLU A 27 4.320 -2.733 -3.343 1.00 0.00 H new ATOM 0 HA GLU A 27 3.492 -2.658 -0.768 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.890 -5.061 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.353 -4.601 -2.328 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.721 -4.613 -3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.233 -5.117 -1.509 1.00 0.00 H new ATOM 296 N PHE A 28 6.753 -2.719 -0.880 1.00 0.00 N ATOM 297 CA PHE A 28 7.965 -2.581 -0.085 1.00 0.00 C ATOM 298 C PHE A 28 7.925 -1.311 0.765 1.00 0.00 C ATOM 299 O PHE A 28 8.343 -1.316 1.922 1.00 0.00 O ATOM 300 CB PHE A 28 9.200 -2.594 -1.002 1.00 0.00 C ATOM 301 CG PHE A 28 9.555 -1.257 -1.600 1.00 0.00 C ATOM 302 CD1 PHE A 28 10.078 -0.243 -0.813 1.00 0.00 C ATOM 303 CD2 PHE A 28 9.367 -1.020 -2.952 1.00 0.00 C ATOM 304 CE1 PHE A 28 10.405 0.982 -1.363 1.00 0.00 C ATOM 305 CE2 PHE A 28 9.692 0.203 -3.507 1.00 0.00 C ATOM 306 CZ PHE A 28 10.211 1.205 -2.711 1.00 0.00 C ATOM 0 H PHE A 28 6.900 -2.660 -1.888 1.00 0.00 H new ATOM 0 HA PHE A 28 8.030 -3.428 0.598 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.054 -2.960 -0.433 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.028 -3.304 -1.811 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.232 -0.412 0.243 1.00 0.00 H new ATOM 0 HD2 PHE A 28 8.962 -1.800 -3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 28 10.812 1.764 -0.739 1.00 0.00 H new ATOM 0 HE2 PHE A 28 9.540 0.375 -4.562 1.00 0.00 H new ATOM 0 HZ PHE A 28 10.465 2.162 -3.143 1.00 0.00 H new ATOM 316 N ILE A 29 7.420 -0.224 0.184 1.00 0.00 N ATOM 317 CA ILE A 29 7.330 1.051 0.892 1.00 0.00 C ATOM 318 C ILE A 29 6.697 0.876 2.272 1.00 0.00 C ATOM 319 O ILE A 29 7.005 1.616 3.205 1.00 0.00 O ATOM 320 CB ILE A 29 6.521 2.091 0.083 1.00 0.00 C ATOM 321 CG1 ILE A 29 6.757 3.496 0.639 1.00 0.00 C ATOM 322 CG2 ILE A 29 5.035 1.756 0.092 1.00 0.00 C ATOM 323 CD1 ILE A 29 6.499 4.596 -0.368 1.00 0.00 C ATOM 0 H ILE A 29 7.068 -0.201 -0.773 1.00 0.00 H new ATOM 0 HA ILE A 29 8.349 1.417 1.014 1.00 0.00 H new ATOM 0 HB ILE A 29 6.866 2.061 -0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.112 3.648 1.505 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.786 3.571 0.991 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.490 2.504 -0.484 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.881 0.772 -0.352 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.669 1.752 1.119 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.686 5.565 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.162 4.469 -1.224 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.463 4.548 -0.702 1.00 0.00 H new ATOM 335 N ALA A 30 5.814 -0.109 2.391 1.00 0.00 N ATOM 336 CA ALA A 30 5.138 -0.383 3.653 1.00 0.00 C ATOM 337 C ALA A 30 6.138 -0.673 4.768 1.00 0.00 C ATOM 338 O ALA A 30 5.835 -0.494 5.947 1.00 0.00 O ATOM 339 CB ALA A 30 4.177 -1.552 3.490 1.00 0.00 C ATOM 0 H ALA A 30 5.549 -0.732 1.628 1.00 0.00 H new ATOM 0 HA ALA A 30 4.574 0.507 3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.678 -1.748 4.439 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.433 -1.308 2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.731 -2.439 3.182 1.00 0.00 H new ATOM 345 N TRP A 31 7.330 -1.126 4.390 1.00 0.00 N ATOM 346 CA TRP A 31 8.369 -1.444 5.363 1.00 0.00 C ATOM 347 C TRP A 31 8.976 -0.168 5.952 1.00 0.00 C ATOM 348 O TRP A 31 8.909 0.059 7.160 1.00 0.00 O ATOM 349 CB TRP A 31 9.447 -2.333 4.711 1.00 0.00 C ATOM 350 CG TRP A 31 10.840 -1.773 4.762 1.00 0.00 C ATOM 351 CD1 TRP A 31 11.595 -1.550 5.878 1.00 0.00 C ATOM 352 CD2 TRP A 31 11.642 -1.366 3.647 1.00 0.00 C ATOM 353 NE1 TRP A 31 12.815 -1.024 5.525 1.00 0.00 N ATOM 354 CE2 TRP A 31 12.868 -0.903 4.161 1.00 0.00 C ATOM 355 CE3 TRP A 31 11.443 -1.347 2.263 1.00 0.00 C ATOM 356 CZ2 TRP A 31 13.887 -0.427 3.340 1.00 0.00 C ATOM 357 CZ3 TRP A 31 12.456 -0.875 1.450 1.00 0.00 C ATOM 358 CH2 TRP A 31 13.664 -0.421 1.990 1.00 0.00 C ATOM 0 H TRP A 31 7.600 -1.281 3.419 1.00 0.00 H new ATOM 0 HA TRP A 31 7.921 -1.999 6.187 1.00 0.00 H new ATOM 0 HB2 TRP A 31 9.443 -3.305 5.204 1.00 0.00 H new ATOM 0 HB3 TRP A 31 9.177 -2.503 3.669 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.280 -1.757 6.890 1.00 0.00 H new ATOM 0 HE1 TRP A 31 13.559 -0.766 6.173 1.00 0.00 H new ATOM 0 HE3 TRP A 31 10.514 -1.695 1.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 14.820 -0.075 3.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 12.313 -0.856 0.380 1.00 0.00 H new ATOM 0 HH2 TRP A 31 14.436 -0.058 1.328 1.00 0.00 H new ATOM 369 N LEU A 32 9.576 0.654 5.096 1.00 0.00 N ATOM 370 CA LEU A 32 10.201 1.897 5.543 1.00 0.00 C ATOM 371 C LEU A 32 9.191 2.808 6.236 1.00 0.00 C ATOM 372 O LEU A 32 9.537 3.530 7.171 1.00 0.00 O ATOM 373 CB LEU A 32 10.849 2.632 4.366 1.00 0.00 C ATOM 374 CG LEU A 32 10.077 2.568 3.045 1.00 0.00 C ATOM 375 CD1 LEU A 32 9.628 3.957 2.618 1.00 0.00 C ATOM 376 CD2 LEU A 32 10.930 1.925 1.960 1.00 0.00 C ATOM 0 H LEU A 32 9.643 0.484 4.093 1.00 0.00 H new ATOM 0 HA LEU A 32 10.975 1.634 6.264 1.00 0.00 H new ATOM 0 HB2 LEU A 32 10.979 3.679 4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 32 11.845 2.219 4.206 1.00 0.00 H new ATOM 0 HG LEU A 32 9.190 1.953 3.196 1.00 0.00 H new ATOM 0 HD11 LEU A 32 9.081 3.890 1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.980 4.382 3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 32 10.501 4.597 2.486 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.366 1.888 1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.836 2.513 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.200 0.913 2.262 1.00 0.00 H new ATOM 388 N VAL A 33 7.943 2.771 5.779 1.00 0.00 N ATOM 389 CA VAL A 33 6.894 3.597 6.367 1.00 0.00 C ATOM 390 C VAL A 33 6.715 3.278 7.850 1.00 0.00 C ATOM 391 O VAL A 33 6.266 4.122 8.626 1.00 0.00 O ATOM 392 CB VAL A 33 5.547 3.408 5.639 1.00 0.00 C ATOM 393 CG1 VAL A 33 4.456 4.247 6.290 1.00 0.00 C ATOM 394 CG2 VAL A 33 5.683 3.760 4.165 1.00 0.00 C ATOM 0 H VAL A 33 7.634 2.181 5.007 1.00 0.00 H new ATOM 0 HA VAL A 33 7.208 4.635 6.256 1.00 0.00 H new ATOM 0 HB VAL A 33 5.262 2.359 5.719 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.516 4.097 5.759 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.337 3.945 7.331 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.733 5.300 6.247 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.723 3.621 3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.995 4.800 4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.428 3.112 3.703 1.00 0.00 H new ATOM 404 N ARG A 34 7.071 2.057 8.237 1.00 0.00 N ATOM 405 CA ARG A 34 6.950 1.630 9.626 1.00 0.00 C ATOM 406 C ARG A 34 8.290 1.744 10.347 1.00 0.00 C ATOM 407 O ARG A 34 8.587 0.967 11.253 1.00 0.00 O ATOM 408 CB ARG A 34 6.436 0.189 9.694 1.00 0.00 C ATOM 409 CG ARG A 34 5.096 0.055 10.397 1.00 0.00 C ATOM 410 CD ARG A 34 4.664 -1.399 10.501 1.00 0.00 C ATOM 411 NE ARG A 34 4.293 -1.953 9.201 1.00 0.00 N ATOM 412 CZ ARG A 34 3.157 -1.667 8.569 1.00 0.00 C ATOM 413 NH1 ARG A 34 2.279 -0.834 9.113 1.00 0.00 N ATOM 414 NH2 ARG A 34 2.899 -2.215 7.389 1.00 0.00 N ATOM 0 H ARG A 34 7.445 1.346 7.608 1.00 0.00 H new ATOM 0 HA ARG A 34 6.235 2.285 10.124 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.347 -0.204 8.681 1.00 0.00 H new ATOM 0 HB3 ARG A 34 7.172 -0.427 10.212 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.163 0.488 11.395 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.340 0.622 9.853 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.475 -1.989 10.928 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.818 -1.478 11.184 1.00 0.00 H new ATOM 0 HE ARG A 34 4.943 -2.597 8.751 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.473 -0.409 10.020 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.410 -0.618 8.624 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.571 -2.855 6.966 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.029 -1.996 6.904 1.00 0.00 H new