USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 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= -0.0262 USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.0696 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -153:sc= -1.21 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 67 N PHE A 12 -11.744 4.386 3.103 1.00 0.00 N ATOM 68 CA PHE A 12 -11.109 4.844 1.871 1.00 0.00 C ATOM 69 C PHE A 12 -9.592 4.691 1.942 1.00 0.00 C ATOM 70 O PHE A 12 -8.958 4.267 0.977 1.00 0.00 O ATOM 71 CB PHE A 12 -11.482 6.303 1.592 1.00 0.00 C ATOM 72 CG PHE A 12 -10.768 7.294 2.468 1.00 0.00 C ATOM 73 CD1 PHE A 12 -11.089 7.409 3.811 1.00 0.00 C ATOM 74 CD2 PHE A 12 -9.778 8.110 1.947 1.00 0.00 C ATOM 75 CE1 PHE A 12 -10.435 8.320 4.618 1.00 0.00 C ATOM 76 CE2 PHE A 12 -9.121 9.024 2.748 1.00 0.00 C ATOM 77 CZ PHE A 12 -9.450 9.129 4.085 1.00 0.00 C ATOM 0 HA PHE A 12 -11.473 4.222 1.053 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.262 6.531 0.549 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.557 6.424 1.725 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -11.859 6.779 4.232 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.516 8.031 0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -10.693 8.400 5.664 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.351 9.655 2.329 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.938 9.843 4.713 1.00 0.00 H new ATOM 87 N THR A 13 -9.016 5.042 3.091 1.00 0.00 N ATOM 88 CA THR A 13 -7.570 4.950 3.295 1.00 0.00 C ATOM 89 C THR A 13 -7.005 3.652 2.721 1.00 0.00 C ATOM 90 O THR A 13 -6.086 3.673 1.901 1.00 0.00 O ATOM 91 CB THR A 13 -7.241 5.043 4.786 1.00 0.00 C ATOM 92 OG1 THR A 13 -8.020 4.124 5.530 1.00 0.00 O ATOM 93 CG2 THR A 13 -7.477 6.421 5.366 1.00 0.00 C ATOM 0 H THR A 13 -9.531 5.394 3.898 1.00 0.00 H new ATOM 0 HA THR A 13 -7.107 5.784 2.767 1.00 0.00 H new ATOM 0 HB THR A 13 -6.179 4.812 4.862 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.794 4.198 6.481 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.224 6.418 6.426 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.851 7.147 4.846 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.526 6.692 5.244 1.00 0.00 H new ATOM 101 N SER A 14 -7.562 2.526 3.153 1.00 0.00 N ATOM 102 CA SER A 14 -7.116 1.221 2.679 1.00 0.00 C ATOM 103 C SER A 14 -7.898 0.791 1.441 1.00 0.00 C ATOM 104 O SER A 14 -7.434 -0.041 0.661 1.00 0.00 O ATOM 105 CB SER A 14 -7.271 0.174 3.784 1.00 0.00 C ATOM 106 OG SER A 14 -8.288 0.544 4.699 1.00 0.00 O ATOM 0 H SER A 14 -8.323 2.491 3.831 1.00 0.00 H new ATOM 0 HA SER A 14 -6.063 1.302 2.409 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.510 -0.793 3.342 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.326 0.057 4.314 1.00 0.00 H new ATOM 0 HG SER A 14 -8.368 -0.142 5.394 1.00 0.00 H new ATOM 112 N ASP A 15 -9.089 1.358 1.267 1.00 0.00 N ATOM 113 CA ASP A 15 -9.934 1.028 0.125 1.00 0.00 C ATOM 114 C ASP A 15 -9.328 1.546 -1.177 1.00 0.00 C ATOM 115 O ASP A 15 -9.447 0.908 -2.223 1.00 0.00 O ATOM 116 CB ASP A 15 -11.338 1.607 0.319 1.00 0.00 C ATOM 117 CG ASP A 15 -12.387 0.529 0.511 1.00 0.00 C ATOM 118 OD1 ASP A 15 -12.194 -0.587 -0.015 1.00 0.00 O ATOM 119 OD2 ASP A 15 -13.401 0.800 1.188 1.00 0.00 O ATOM 0 H ASP A 15 -9.490 2.048 1.903 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.002 -0.058 0.060 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.339 2.269 1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.600 2.215 -0.547 1.00 0.00 H new ATOM 124 N VAL A 16 -8.679 2.705 -1.109 1.00 0.00 N ATOM 125 CA VAL A 16 -8.059 3.302 -2.287 1.00 0.00 C ATOM 126 C VAL A 16 -7.078 2.332 -2.941 1.00 0.00 C ATOM 127 O VAL A 16 -7.229 1.976 -4.110 1.00 0.00 O ATOM 128 CB VAL A 16 -7.320 4.611 -1.938 1.00 0.00 C ATOM 129 CG1 VAL A 16 -6.681 5.219 -3.180 1.00 0.00 C ATOM 130 CG2 VAL A 16 -8.271 5.601 -1.279 1.00 0.00 C ATOM 0 H VAL A 16 -8.569 3.248 -0.253 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.864 3.529 -2.986 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.525 4.377 -1.230 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.166 6.141 -2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.966 4.514 -3.603 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.454 5.438 -3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.733 6.518 -1.040 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.090 5.828 -1.961 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.672 5.166 -0.363 1.00 0.00 H new ATOM 140 N SER A 17 -6.074 1.908 -2.180 1.00 0.00 N ATOM 141 CA SER A 17 -5.069 0.978 -2.684 1.00 0.00 C ATOM 142 C SER A 17 -5.722 -0.266 -3.283 1.00 0.00 C ATOM 143 O SER A 17 -5.133 -0.944 -4.124 1.00 0.00 O ATOM 144 CB SER A 17 -4.111 0.574 -1.562 1.00 0.00 C ATOM 145 OG SER A 17 -3.156 1.591 -1.315 1.00 0.00 O ATOM 0 H SER A 17 -5.934 2.194 -1.211 1.00 0.00 H new ATOM 0 HA SER A 17 -4.508 1.483 -3.470 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.676 0.373 -0.652 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.601 -0.351 -1.831 1.00 0.00 H new ATOM 0 HG SER A 17 -2.557 1.309 -0.593 1.00 0.00 H new ATOM 151 N SER A 18 -6.941 -0.560 -2.840 1.00 0.00 N ATOM 152 CA SER A 18 -7.672 -1.723 -3.328 1.00 0.00 C ATOM 153 C SER A 18 -8.051 -1.565 -4.798 1.00 0.00 C ATOM 154 O SER A 18 -8.027 -2.533 -5.558 1.00 0.00 O ATOM 155 CB SER A 18 -8.931 -1.948 -2.488 1.00 0.00 C ATOM 156 OG SER A 18 -8.759 -1.459 -1.169 1.00 0.00 O ATOM 0 H SER A 18 -7.443 -0.008 -2.144 1.00 0.00 H new ATOM 0 HA SER A 18 -7.017 -2.590 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.779 -1.448 -2.957 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.166 -3.012 -2.457 1.00 0.00 H new ATOM 0 HG SER A 18 -9.338 -1.959 -0.557 1.00 0.00 H new ATOM 162 N TYR A 19 -8.409 -0.346 -5.197 1.00 0.00 N ATOM 163 CA TYR A 19 -8.797 -0.087 -6.580 1.00 0.00 C ATOM 164 C TYR A 19 -7.569 0.087 -7.474 1.00 0.00 C ATOM 165 O TYR A 19 -7.656 -0.054 -8.694 1.00 0.00 O ATOM 166 CB TYR A 19 -9.719 1.141 -6.662 1.00 0.00 C ATOM 167 CG TYR A 19 -9.011 2.466 -6.865 1.00 0.00 C ATOM 168 CD1 TYR A 19 -8.496 2.817 -8.108 1.00 0.00 C ATOM 169 CD2 TYR A 19 -8.871 3.368 -5.820 1.00 0.00 C ATOM 170 CE1 TYR A 19 -7.861 4.029 -8.301 1.00 0.00 C ATOM 171 CE2 TYR A 19 -8.236 4.582 -6.004 1.00 0.00 C ATOM 172 CZ TYR A 19 -7.734 4.907 -7.246 1.00 0.00 C ATOM 173 OH TYR A 19 -7.103 6.116 -7.434 1.00 0.00 O ATOM 0 H TYR A 19 -8.438 0.471 -4.587 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.350 -0.953 -6.945 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -10.422 0.994 -7.482 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -10.306 1.197 -5.745 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.594 2.131 -8.936 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -9.265 3.117 -4.846 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.467 4.287 -9.273 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -8.134 5.272 -5.179 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.099 6.617 -6.592 1.00 0.00 H new ATOM 183 N LEU A 20 -6.427 0.390 -6.863 1.00 0.00 N ATOM 184 CA LEU A 20 -5.187 0.576 -7.609 1.00 0.00 C ATOM 185 C LEU A 20 -4.711 -0.737 -8.230 1.00 0.00 C ATOM 186 O LEU A 20 -3.825 -0.739 -9.085 1.00 0.00 O ATOM 187 CB LEU A 20 -4.097 1.143 -6.697 1.00 0.00 C ATOM 188 CG LEU A 20 -4.505 2.374 -5.885 1.00 0.00 C ATOM 189 CD1 LEU A 20 -3.316 2.915 -5.107 1.00 0.00 C ATOM 190 CD2 LEU A 20 -5.081 3.446 -6.797 1.00 0.00 C ATOM 0 H LEU A 20 -6.335 0.512 -5.854 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.387 1.283 -8.414 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.779 0.361 -6.007 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.232 1.400 -7.308 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.276 2.079 -5.173 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.623 3.790 -4.535 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.947 2.148 -4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.524 3.195 -5.801 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.366 4.314 -6.203 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.332 3.739 -7.532 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.959 3.054 -7.310 1.00 0.00 H new ATOM 261 N LYS A 26 3.783 -2.183 -4.045 1.00 0.00 N ATOM 262 CA LYS A 26 4.036 -0.867 -3.461 1.00 0.00 C ATOM 263 C LYS A 26 3.941 -0.904 -1.936 1.00 0.00 C ATOM 264 O LYS A 26 4.571 -0.103 -1.248 1.00 0.00 O ATOM 265 CB LYS A 26 3.042 0.155 -4.018 1.00 0.00 C ATOM 266 CG LYS A 26 3.621 1.553 -4.193 1.00 0.00 C ATOM 267 CD LYS A 26 4.896 1.548 -5.026 1.00 0.00 C ATOM 268 CE LYS A 26 4.686 0.891 -6.382 1.00 0.00 C ATOM 269 NZ LYS A 26 5.952 0.566 -7.032 1.00 0.00 N ATOM 0 HA LYS A 26 5.050 -0.573 -3.730 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.676 -0.198 -4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.182 0.210 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.880 2.194 -4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.831 1.983 -3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.240 2.572 -5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.681 1.020 -4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.098 -0.018 -6.258 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.110 1.558 -7.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.765 0.120 -7.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.503 1.437 -7.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.491 -0.091 -6.433 1.00 0.00 H new ATOM 281 N GLU A 27 3.152 -1.841 -1.415 1.00 0.00 N ATOM 282 CA GLU A 27 2.976 -1.982 0.029 1.00 0.00 C ATOM 283 C GLU A 27 4.319 -1.947 0.760 1.00 0.00 C ATOM 284 O GLU A 27 4.391 -1.542 1.920 1.00 0.00 O ATOM 285 CB GLU A 27 2.241 -3.286 0.347 1.00 0.00 C ATOM 286 CG GLU A 27 0.731 -3.129 0.429 1.00 0.00 C ATOM 287 CD GLU A 27 0.215 -3.179 1.854 1.00 0.00 C ATOM 288 OE1 GLU A 27 0.649 -2.342 2.673 1.00 0.00 O ATOM 289 OE2 GLU A 27 -0.624 -4.056 2.151 1.00 0.00 O ATOM 0 H GLU A 27 2.624 -2.514 -1.971 1.00 0.00 H new ATOM 0 HA GLU A 27 2.380 -1.139 0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.480 -4.024 -0.419 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.609 -3.679 1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.443 -2.181 -0.024 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.255 -3.918 -0.153 1.00 0.00 H new ATOM 296 N PHE A 28 5.379 -2.373 0.077 1.00 0.00 N ATOM 297 CA PHE A 28 6.712 -2.385 0.670 1.00 0.00 C ATOM 298 C PHE A 28 7.153 -0.970 1.046 1.00 0.00 C ATOM 299 O PHE A 28 7.824 -0.764 2.057 1.00 0.00 O ATOM 300 CB PHE A 28 7.726 -3.028 -0.294 1.00 0.00 C ATOM 301 CG PHE A 28 8.225 -2.109 -1.380 1.00 0.00 C ATOM 302 CD1 PHE A 28 9.071 -1.057 -1.075 1.00 0.00 C ATOM 303 CD2 PHE A 28 7.852 -2.300 -2.701 1.00 0.00 C ATOM 304 CE1 PHE A 28 9.534 -0.209 -2.061 1.00 0.00 C ATOM 305 CE2 PHE A 28 8.312 -1.456 -3.694 1.00 0.00 C ATOM 306 CZ PHE A 28 9.154 -0.408 -3.374 1.00 0.00 C ATOM 0 H PHE A 28 5.340 -2.713 -0.884 1.00 0.00 H new ATOM 0 HA PHE A 28 6.673 -2.983 1.581 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.579 -3.386 0.282 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.265 -3.901 -0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.373 -0.897 -0.051 1.00 0.00 H new ATOM 0 HD2 PHE A 28 7.194 -3.118 -2.957 1.00 0.00 H new ATOM 0 HE1 PHE A 28 10.192 0.609 -1.806 1.00 0.00 H new ATOM 0 HE2 PHE A 28 8.014 -1.615 -4.720 1.00 0.00 H new ATOM 0 HZ PHE A 28 9.514 0.253 -4.148 1.00 0.00 H new ATOM 316 N ILE A 29 6.775 -0.003 0.215 1.00 0.00 N ATOM 317 CA ILE A 29 7.131 1.396 0.439 1.00 0.00 C ATOM 318 C ILE A 29 6.684 1.886 1.818 1.00 0.00 C ATOM 319 O ILE A 29 7.184 2.891 2.321 1.00 0.00 O ATOM 320 CB ILE A 29 6.522 2.308 -0.649 1.00 0.00 C ATOM 321 CG1 ILE A 29 7.204 3.677 -0.639 1.00 0.00 C ATOM 322 CG2 ILE A 29 5.018 2.455 -0.450 1.00 0.00 C ATOM 323 CD1 ILE A 29 6.642 4.643 -1.660 1.00 0.00 C ATOM 0 H ILE A 29 6.219 -0.164 -0.625 1.00 0.00 H new ATOM 0 HA ILE A 29 8.218 1.451 0.388 1.00 0.00 H new ATOM 0 HB ILE A 29 6.691 1.845 -1.621 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.107 4.115 0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.270 3.544 -0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.610 3.101 -1.227 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.546 1.474 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.822 2.895 0.528 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.174 5.592 -1.594 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.764 4.227 -2.660 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.583 4.807 -1.462 1.00 0.00 H new ATOM 335 N ALA A 30 5.734 1.183 2.421 1.00 0.00 N ATOM 336 CA ALA A 30 5.228 1.561 3.734 1.00 0.00 C ATOM 337 C ALA A 30 6.288 1.371 4.819 1.00 0.00 C ATOM 338 O ALA A 30 6.184 1.942 5.904 1.00 0.00 O ATOM 339 CB ALA A 30 3.980 0.758 4.068 1.00 0.00 C ATOM 0 H ALA A 30 5.299 0.350 2.023 1.00 0.00 H new ATOM 0 HA ALA A 30 4.972 2.620 3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.612 1.050 5.052 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.211 0.953 3.320 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.221 -0.305 4.072 1.00 0.00 H new ATOM 345 N TRP A 31 7.299 0.554 4.528 1.00 0.00 N ATOM 346 CA TRP A 31 8.360 0.282 5.493 1.00 0.00 C ATOM 347 C TRP A 31 9.486 1.321 5.410 1.00 0.00 C ATOM 348 O TRP A 31 9.736 2.046 6.373 1.00 0.00 O ATOM 349 CB TRP A 31 8.898 -1.149 5.289 1.00 0.00 C ATOM 350 CG TRP A 31 10.391 -1.249 5.149 1.00 0.00 C ATOM 351 CD1 TRP A 31 11.332 -0.852 6.056 1.00 0.00 C ATOM 352 CD2 TRP A 31 11.111 -1.784 4.033 1.00 0.00 C ATOM 353 NE1 TRP A 31 12.592 -1.100 5.568 1.00 0.00 N ATOM 354 CE2 TRP A 31 12.483 -1.674 4.328 1.00 0.00 C ATOM 355 CE3 TRP A 31 10.729 -2.346 2.811 1.00 0.00 C ATOM 356 CZ2 TRP A 31 13.471 -2.102 3.447 1.00 0.00 C ATOM 357 CZ3 TRP A 31 11.711 -2.773 1.938 1.00 0.00 C ATOM 358 CH2 TRP A 31 13.068 -2.648 2.259 1.00 0.00 C ATOM 0 H TRP A 31 7.405 0.071 3.636 1.00 0.00 H new ATOM 0 HA TRP A 31 7.939 0.358 6.496 1.00 0.00 H new ATOM 0 HB2 TRP A 31 8.585 -1.763 6.133 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.435 -1.572 4.398 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.117 -0.408 7.017 1.00 0.00 H new ATOM 0 HE1 TRP A 31 13.466 -0.891 6.050 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.685 -2.445 2.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 14.518 -2.007 3.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 11.427 -3.210 0.992 1.00 0.00 H new ATOM 0 HH2 TRP A 31 13.812 -2.990 1.554 1.00 0.00 H new ATOM 369 N LEU A 32 10.178 1.377 4.273 1.00 0.00 N ATOM 370 CA LEU A 32 11.286 2.317 4.107 1.00 0.00 C ATOM 371 C LEU A 32 10.840 3.766 4.310 1.00 0.00 C ATOM 372 O LEU A 32 11.665 4.642 4.570 1.00 0.00 O ATOM 373 CB LEU A 32 11.981 2.150 2.742 1.00 0.00 C ATOM 374 CG LEU A 32 11.079 1.978 1.519 1.00 0.00 C ATOM 375 CD1 LEU A 32 10.713 0.516 1.324 1.00 0.00 C ATOM 376 CD2 LEU A 32 9.834 2.837 1.635 1.00 0.00 C ATOM 0 H LEU A 32 9.994 0.789 3.460 1.00 0.00 H new ATOM 0 HA LEU A 32 12.012 2.079 4.884 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.614 3.021 2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.640 1.284 2.801 1.00 0.00 H new ATOM 0 HG LEU A 32 11.633 2.311 0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.071 0.415 0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 32 11.620 -0.070 1.178 1.00 0.00 H new ATOM 0 HD13 LEU A 32 10.185 0.153 2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.211 2.695 0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.274 2.548 2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 32 10.121 3.886 1.712 1.00 0.00 H new ATOM 388 N VAL A 33 9.537 4.019 4.199 1.00 0.00 N ATOM 389 CA VAL A 33 9.009 5.367 4.383 1.00 0.00 C ATOM 390 C VAL A 33 8.827 5.677 5.868 1.00 0.00 C ATOM 391 O VAL A 33 8.941 6.827 6.290 1.00 0.00 O ATOM 392 CB VAL A 33 7.663 5.556 3.644 1.00 0.00 C ATOM 393 CG1 VAL A 33 6.931 6.798 4.139 1.00 0.00 C ATOM 394 CG2 VAL A 33 7.888 5.640 2.142 1.00 0.00 C ATOM 0 H VAL A 33 8.833 3.313 3.984 1.00 0.00 H new ATOM 0 HA VAL A 33 9.735 6.060 3.957 1.00 0.00 H new ATOM 0 HB VAL A 33 7.039 4.688 3.859 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.989 6.904 3.601 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.731 6.701 5.206 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.549 7.679 3.965 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.931 5.773 1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.537 6.487 1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.358 4.721 1.792 1.00 0.00 H new ATOM 404 N ARG A 34 8.546 4.642 6.654 1.00 0.00 N ATOM 405 CA ARG A 34 8.351 4.805 8.090 1.00 0.00 C ATOM 406 C ARG A 34 9.689 4.927 8.811 1.00 0.00 C ATOM 407 O ARG A 34 9.792 5.593 9.841 1.00 0.00 O ATOM 408 CB ARG A 34 7.557 3.626 8.654 1.00 0.00 C ATOM 409 CG ARG A 34 6.056 3.865 8.690 1.00 0.00 C ATOM 410 CD ARG A 34 5.424 3.258 9.932 1.00 0.00 C ATOM 411 NE ARG A 34 5.585 1.807 9.976 1.00 0.00 N ATOM 412 CZ ARG A 34 4.880 0.959 9.230 1.00 0.00 C ATOM 413 NH1 ARG A 34 3.965 1.414 8.383 1.00 0.00 N ATOM 414 NH2 ARG A 34 5.090 -0.346 9.332 1.00 0.00 N ATOM 0 H ARG A 34 8.448 3.683 6.321 1.00 0.00 H new ATOM 0 HA ARG A 34 7.788 5.724 8.254 1.00 0.00 H new ATOM 0 HB2 ARG A 34 7.761 2.740 8.052 1.00 0.00 H new ATOM 0 HB3 ARG A 34 7.907 3.413 9.664 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.857 4.936 8.666 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.597 3.435 7.800 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.875 3.700 10.821 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.363 3.506 9.956 1.00 0.00 H new ATOM 0 HE ARG A 34 6.279 1.420 10.616 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.799 2.417 8.302 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.427 0.760 7.814 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.792 -0.700 9.982 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.550 -0.996 8.761 1.00 0.00 H new