USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot -46:sc= -1.66! USER MOD Single : A 17 GLN : amide:sc=-0.00995 X(o=-0.0099,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -2.84 F(o=-4.9!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 9 11.097 -0.395 0.969 1.00 0.00 N ATOM 113 CA TRP A 9 10.170 0.383 0.090 1.00 0.00 C ATOM 114 C TRP A 9 9.050 -0.520 -0.495 1.00 0.00 C ATOM 115 O TRP A 9 7.916 -0.093 -0.548 1.00 0.00 O ATOM 116 CB TRP A 9 11.004 1.033 -1.061 1.00 0.00 C ATOM 117 CG TRP A 9 10.891 2.530 -1.023 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.586 3.338 -0.195 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.041 3.396 -1.822 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.223 4.650 -0.446 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.276 4.736 -1.437 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.102 3.154 -2.836 1.00 0.00 C ATOM 123 CZ2 TRP A 9 9.606 5.796 -2.033 1.00 0.00 C ATOM 124 CZ3 TRP A 9 8.421 4.223 -3.441 1.00 0.00 C ATOM 125 CH2 TRP A 9 8.677 5.543 -3.038 1.00 0.00 C ATOM 0 HA TRP A 9 9.682 1.157 0.683 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.050 0.740 -0.968 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.654 0.662 -2.024 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.306 3.014 0.542 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.612 5.455 0.045 1.00 0.00 H new ATOM 0 HE3 TRP A 9 8.902 2.141 -3.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 9.804 6.810 -1.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 7.698 4.029 -4.219 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.153 6.362 -3.508 1.00 0.00 H new ATOM 136 N PRO A 10 9.377 -1.714 -0.961 1.00 0.00 N ATOM 137 CA PRO A 10 8.362 -2.597 -1.577 1.00 0.00 C ATOM 138 C PRO A 10 7.119 -2.745 -0.683 1.00 0.00 C ATOM 139 O PRO A 10 6.004 -2.667 -1.162 1.00 0.00 O ATOM 140 CB PRO A 10 9.103 -3.940 -1.810 1.00 0.00 C ATOM 141 CG PRO A 10 10.623 -3.614 -1.723 1.00 0.00 C ATOM 142 CD PRO A 10 10.743 -2.294 -0.921 1.00 0.00 C ATOM 0 HA PRO A 10 7.970 -2.195 -2.511 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.819 -4.677 -1.059 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.850 -4.361 -2.783 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.165 -4.420 -1.228 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.054 -3.504 -2.718 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.067 -2.479 0.103 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.474 -1.621 -1.370 1.00 0.00 H new ATOM 150 N TRP A 11 7.280 -2.948 0.601 1.00 0.00 N ATOM 151 CA TRP A 11 6.077 -3.084 1.473 1.00 0.00 C ATOM 152 C TRP A 11 5.398 -1.706 1.588 1.00 0.00 C ATOM 153 O TRP A 11 4.194 -1.598 1.678 1.00 0.00 O ATOM 154 CB TRP A 11 6.499 -3.617 2.868 1.00 0.00 C ATOM 155 CG TRP A 11 6.909 -2.484 3.749 1.00 0.00 C ATOM 156 CD1 TRP A 11 8.173 -2.081 3.982 1.00 0.00 C ATOM 157 CD2 TRP A 11 6.044 -1.588 4.487 1.00 0.00 C ATOM 158 NE1 TRP A 11 8.137 -0.981 4.818 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.840 -0.643 5.161 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.652 -1.510 4.632 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.269 0.353 5.953 1.00 0.00 C ATOM 162 CZ3 TRP A 11 4.079 -0.513 5.429 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.886 0.417 6.087 1.00 0.00 C ATOM 0 H TRP A 11 8.179 -3.024 1.076 1.00 0.00 H new ATOM 0 HA TRP A 11 5.372 -3.795 1.042 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.671 -4.161 3.324 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.324 -4.322 2.762 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.065 -2.540 3.583 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.964 -0.480 5.142 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.018 -2.223 4.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.897 1.071 6.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.005 -0.463 5.536 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.437 1.185 6.699 1.00 0.00 H new ATOM 174 N LEU A 12 6.187 -0.659 1.609 1.00 0.00 N ATOM 175 CA LEU A 12 5.620 0.718 1.743 1.00 0.00 C ATOM 176 C LEU A 12 4.868 1.091 0.464 1.00 0.00 C ATOM 177 O LEU A 12 3.731 1.515 0.510 1.00 0.00 O ATOM 178 CB LEU A 12 6.765 1.714 1.992 1.00 0.00 C ATOM 179 CG LEU A 12 6.222 3.140 2.254 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.447 3.207 3.591 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.408 4.119 2.293 1.00 0.00 C ATOM 0 H LEU A 12 7.204 -0.700 1.539 1.00 0.00 H new ATOM 0 HA LEU A 12 4.925 0.750 2.582 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.357 1.385 2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.431 1.729 1.129 1.00 0.00 H new ATOM 0 HG LEU A 12 5.532 3.408 1.454 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.078 4.221 3.747 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.605 2.515 3.559 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.111 2.932 4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.041 5.129 2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.092 3.831 3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.933 4.092 1.338 1.00 0.00 H new ATOM 193 N CYS A 13 5.482 0.933 -0.683 1.00 0.00 N ATOM 194 CA CYS A 13 4.776 1.277 -1.954 1.00 0.00 C ATOM 195 C CYS A 13 3.453 0.513 -1.989 1.00 0.00 C ATOM 196 O CYS A 13 2.420 1.043 -2.346 1.00 0.00 O ATOM 197 CB CYS A 13 5.643 0.885 -3.158 1.00 0.00 C ATOM 198 SG CYS A 13 5.744 -0.919 -3.292 1.00 0.00 S ATOM 0 H CYS A 13 6.434 0.583 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 13 4.589 2.350 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.220 1.302 -4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.643 1.306 -3.049 1.00 0.00 H new ATOM 0 HG CYS A 13 5.989 -1.428 -2.121 1.00 0.00 H new ATOM 204 N ALA A 14 3.484 -0.728 -1.589 1.00 0.00 N ATOM 205 CA ALA A 14 2.234 -1.528 -1.562 1.00 0.00 C ATOM 206 C ALA A 14 1.314 -0.946 -0.488 1.00 0.00 C ATOM 207 O ALA A 14 0.128 -0.832 -0.674 1.00 0.00 O ATOM 208 CB ALA A 14 2.564 -2.983 -1.216 1.00 0.00 C ATOM 0 H ALA A 14 4.322 -1.220 -1.280 1.00 0.00 H new ATOM 0 HA ALA A 14 1.746 -1.495 -2.536 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.646 -3.570 -1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.240 -3.392 -1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.042 -3.025 -0.237 1.00 0.00 H new ATOM 214 N ALA A 15 1.861 -0.578 0.635 1.00 0.00 N ATOM 215 CA ALA A 15 1.023 -0.003 1.724 1.00 0.00 C ATOM 216 C ALA A 15 0.333 1.269 1.225 1.00 0.00 C ATOM 217 O ALA A 15 -0.743 1.620 1.668 1.00 0.00 O ATOM 218 CB ALA A 15 1.916 0.331 2.926 1.00 0.00 C ATOM 0 H ALA A 15 2.856 -0.651 0.847 1.00 0.00 H new ATOM 0 HA ALA A 15 0.265 -0.727 2.023 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.307 0.752 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.403 -0.577 3.281 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.673 1.056 2.627 1.00 0.00 H new ATOM 224 N ALA A 16 0.950 1.966 0.310 1.00 0.00 N ATOM 225 CA ALA A 16 0.343 3.224 -0.219 1.00 0.00 C ATOM 226 C ALA A 16 -0.843 2.894 -1.129 1.00 0.00 C ATOM 227 O ALA A 16 -1.940 3.378 -0.933 1.00 0.00 O ATOM 228 CB ALA A 16 1.394 3.996 -1.018 1.00 0.00 C ATOM 0 H ALA A 16 1.852 1.718 -0.096 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.006 3.830 0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.954 4.915 -1.406 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.235 4.242 -0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.743 3.382 -1.849 1.00 0.00 H new ATOM 234 N GLN A 17 -0.634 2.077 -2.126 1.00 0.00 N ATOM 235 CA GLN A 17 -1.755 1.725 -3.046 1.00 0.00 C ATOM 236 C GLN A 17 -2.802 0.923 -2.279 1.00 0.00 C ATOM 237 O GLN A 17 -3.985 1.175 -2.380 1.00 0.00 O ATOM 238 CB GLN A 17 -1.222 0.888 -4.210 1.00 0.00 C ATOM 239 CG GLN A 17 -0.167 1.690 -4.976 1.00 0.00 C ATOM 240 CD GLN A 17 0.385 0.844 -6.125 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.307 1.233 -7.273 1.00 0.00 O ATOM 242 NE2 GLN A 17 0.942 -0.307 -5.862 1.00 0.00 N ATOM 0 H GLN A 17 0.261 1.639 -2.343 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.206 2.637 -3.437 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.788 -0.039 -3.836 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.039 0.612 -4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.606 2.609 -5.365 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.641 1.982 -4.305 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.007 -0.633 -4.898 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.312 -0.880 -6.621 1.00 0.00 H new ATOM 251 N VAL A 18 -2.377 -0.032 -1.501 1.00 0.00 N ATOM 252 CA VAL A 18 -3.345 -0.848 -0.711 1.00 0.00 C ATOM 253 C VAL A 18 -4.220 0.101 0.122 1.00 0.00 C ATOM 254 O VAL A 18 -5.375 -0.171 0.382 1.00 0.00 O ATOM 255 CB VAL A 18 -2.555 -1.820 0.200 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.487 -2.464 1.245 1.00 0.00 C ATOM 257 CG2 VAL A 18 -1.919 -2.923 -0.666 1.00 0.00 C ATOM 0 H VAL A 18 -1.397 -0.285 -1.376 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.988 -1.434 -1.367 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.779 -1.260 0.722 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.913 -3.143 1.875 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.933 -1.685 1.864 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.275 -3.019 0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.362 -3.610 -0.029 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.702 -3.470 -1.191 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.243 -2.471 -1.392 1.00 0.00 H new ATOM 267 N ALA A 19 -3.681 1.221 0.524 1.00 0.00 N ATOM 268 CA ALA A 19 -4.480 2.197 1.317 1.00 0.00 C ATOM 269 C ALA A 19 -5.493 2.885 0.397 1.00 0.00 C ATOM 270 O ALA A 19 -6.597 3.195 0.796 1.00 0.00 O ATOM 271 CB ALA A 19 -3.547 3.248 1.925 1.00 0.00 C ATOM 0 H ALA A 19 -2.719 1.502 0.336 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.006 1.675 2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.132 3.962 2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.823 2.758 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.021 3.773 1.127 1.00 0.00 H new ATOM 277 N ALA A 20 -5.119 3.132 -0.833 1.00 0.00 N ATOM 278 CA ALA A 20 -6.055 3.809 -1.783 1.00 0.00 C ATOM 279 C ALA A 20 -7.132 2.824 -2.247 1.00 0.00 C ATOM 280 O ALA A 20 -8.287 3.173 -2.381 1.00 0.00 O ATOM 281 CB ALA A 20 -5.268 4.306 -2.998 1.00 0.00 C ATOM 0 H ALA A 20 -4.206 2.894 -1.221 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.531 4.650 -1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.946 4.800 -3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.504 5.012 -2.673 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.793 3.460 -3.494 1.00 0.00 H new ATOM 287 N LEU A 21 -6.764 1.593 -2.493 1.00 0.00 N ATOM 288 CA LEU A 21 -7.768 0.584 -2.947 1.00 0.00 C ATOM 289 C LEU A 21 -8.627 0.173 -1.745 1.00 0.00 C ATOM 290 O LEU A 21 -9.831 0.075 -1.840 1.00 0.00 O ATOM 291 CB LEU A 21 -7.031 -0.650 -3.528 1.00 0.00 C ATOM 292 CG LEU A 21 -6.666 -0.454 -5.022 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.930 -0.441 -5.922 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.874 0.851 -5.208 1.00 0.00 C ATOM 0 H LEU A 21 -5.811 1.242 -2.399 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.407 1.007 -3.722 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.123 -0.835 -2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.661 -1.533 -3.421 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.048 -1.299 -5.326 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.635 -0.302 -6.962 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.460 -1.388 -5.819 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.585 0.376 -5.618 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.623 0.978 -6.261 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.479 1.694 -4.875 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.957 0.807 -4.620 1.00 0.00 H new ATOM 306 N ALA A 22 -8.018 -0.068 -0.619 1.00 0.00 N ATOM 307 CA ALA A 22 -8.797 -0.472 0.585 1.00 0.00 C ATOM 308 C ALA A 22 -9.719 0.675 1.015 1.00 0.00 C ATOM 309 O ALA A 22 -10.876 0.468 1.322 1.00 0.00 O ATOM 310 CB ALA A 22 -7.831 -0.805 1.725 1.00 0.00 C ATOM 0 H ALA A 22 -7.010 -0.002 -0.479 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.401 -1.348 0.348 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.398 -1.101 2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.178 -1.624 1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.228 0.072 1.959 1.00 0.00 H new ATOM 316 N ALA A 23 -9.218 1.882 1.047 1.00 0.00 N ATOM 317 CA ALA A 23 -10.070 3.035 1.466 1.00 0.00 C ATOM 318 C ALA A 23 -11.222 3.214 0.474 1.00 0.00 C ATOM 319 O ALA A 23 -12.377 3.246 0.849 1.00 0.00 O ATOM 320 CB ALA A 23 -9.223 4.309 1.495 1.00 0.00 C ATOM 0 H ALA A 23 -8.257 2.120 0.802 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.475 2.841 2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.843 5.152 1.801 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.404 4.185 2.204 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.817 4.499 0.501 1.00 0.00 H new ATOM 326 N TRP A 24 -10.918 3.320 -0.790 1.00 0.00 N ATOM 327 CA TRP A 24 -11.985 3.484 -1.812 1.00 0.00 C ATOM 328 C TRP A 24 -12.940 2.294 -1.724 1.00 0.00 C ATOM 329 O TRP A 24 -14.142 2.440 -1.627 1.00 0.00 O ATOM 330 CB TRP A 24 -11.324 3.513 -3.189 1.00 0.00 C ATOM 331 CG TRP A 24 -12.366 3.642 -4.244 1.00 0.00 C ATOM 332 CD1 TRP A 24 -12.831 4.802 -4.708 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.072 2.598 -4.957 1.00 0.00 C ATOM 334 NE1 TRP A 24 -13.779 4.555 -5.685 1.00 0.00 N ATOM 335 CE2 TRP A 24 -13.964 3.199 -5.874 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.018 1.205 -4.896 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -14.777 2.434 -6.709 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -13.833 0.424 -5.731 1.00 0.00 C ATOM 339 CH2 TRP A 24 -14.712 1.038 -6.639 1.00 0.00 C ATOM 0 H TRP A 24 -9.968 3.300 -1.160 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.542 4.406 -1.646 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.626 4.348 -3.250 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.746 2.602 -3.345 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.517 5.780 -4.374 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.277 5.281 -6.200 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.345 0.724 -4.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.451 2.914 -7.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -13.784 -0.653 -5.675 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.336 0.434 -7.281 1.00 0.00 H new ATOM 350 N LEU A 25 -12.389 1.120 -1.751 1.00 0.00 N ATOM 351 CA LEU A 25 -13.206 -0.122 -1.663 1.00 0.00 C ATOM 352 C LEU A 25 -14.105 -0.053 -0.428 1.00 0.00 C ATOM 353 O LEU A 25 -15.184 -0.610 -0.398 1.00 0.00 O ATOM 354 CB LEU A 25 -12.245 -1.317 -1.555 1.00 0.00 C ATOM 355 CG LEU A 25 -13.022 -2.662 -1.341 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.377 -3.784 -2.170 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.986 -3.082 0.142 1.00 0.00 C ATOM 0 H LEU A 25 -11.385 0.962 -1.832 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.837 -0.232 -2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.643 -1.384 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.556 -1.158 -0.725 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.054 -2.503 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.925 -4.713 -2.013 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.407 -3.519 -3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.341 -3.917 -1.859 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.531 -4.018 0.269 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.951 -3.219 0.456 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.450 -2.306 0.751 1.00 0.00 H new ATOM 369 N LEU A 26 -13.668 0.638 0.589 1.00 0.00 N ATOM 370 CA LEU A 26 -14.495 0.759 1.821 1.00 0.00 C ATOM 371 C LEU A 26 -15.789 1.508 1.463 1.00 0.00 C ATOM 372 O LEU A 26 -16.803 1.380 2.120 1.00 0.00 O ATOM 373 CB LEU A 26 -13.681 1.538 2.890 1.00 0.00 C ATOM 374 CG LEU A 26 -13.979 1.022 4.312 1.00 0.00 C ATOM 375 CD1 LEU A 26 -13.178 1.850 5.323 1.00 0.00 C ATOM 376 CD2 LEU A 26 -15.485 1.139 4.622 1.00 0.00 C ATOM 0 H LEU A 26 -12.772 1.125 0.619 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.752 -0.221 2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.616 1.439 2.681 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.920 2.600 2.829 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.691 -0.027 4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.384 1.491 6.331 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.113 1.751 5.112 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.467 2.898 5.245 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.679 0.771 5.629 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.791 2.183 4.552 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.051 0.546 3.904 1.00 0.00 H new ATOM 388 N GLY A 27 -15.752 2.294 0.421 1.00 0.00 N ATOM 389 CA GLY A 27 -16.967 3.060 0.013 1.00 0.00 C ATOM 390 C GLY A 27 -18.022 2.106 -0.552 1.00 0.00 C ATOM 391 O GLY A 27 -19.207 2.290 -0.350 1.00 0.00 O ATOM 0 H GLY A 27 -14.931 2.440 -0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.373 3.598 0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.702 3.807 -0.735 1.00 0.00 H new ATOM 395 N ARG A 28 -17.609 1.093 -1.263 1.00 0.00 N ATOM 396 CA ARG A 28 -18.597 0.139 -1.842 1.00 0.00 C ATOM 397 C ARG A 28 -19.399 -0.525 -0.720 1.00 0.00 C ATOM 398 O ARG A 28 -20.215 0.101 -0.083 1.00 0.00 O ATOM 399 CB ARG A 28 -17.868 -0.940 -2.660 1.00 0.00 C ATOM 400 CG ARG A 28 -17.291 -0.340 -3.952 1.00 0.00 C ATOM 401 CD ARG A 28 -16.828 -1.475 -4.884 1.00 0.00 C ATOM 402 NE ARG A 28 -16.164 -2.542 -4.076 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.580 -3.567 -4.658 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.585 -3.691 -5.961 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.995 -4.483 -3.932 1.00 0.00 N ATOM 0 H ARG A 28 -16.632 0.885 -1.468 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.276 0.688 -2.495 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.066 -1.375 -2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.558 -1.748 -2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.045 0.270 -4.451 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.453 0.317 -3.718 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.681 -1.889 -5.422 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.137 -1.087 -5.632 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.164 -2.475 -3.058 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.046 -2.988 -6.538 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.128 -4.491 -6.399 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.992 -4.403 -2.915 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.542 -5.278 -4.382 1.00 0.00 H new ATOM 419 N ARG A 29 -19.178 -1.796 -0.517 1.00 0.00 N ATOM 420 CA ARG A 29 -19.920 -2.572 0.525 1.00 0.00 C ATOM 421 C ARG A 29 -21.412 -2.569 0.172 1.00 0.00 C ATOM 422 O ARG A 29 -22.261 -2.292 0.996 1.00 0.00 O ATOM 423 CB ARG A 29 -19.686 -1.986 1.942 1.00 0.00 C ATOM 424 CG ARG A 29 -18.320 -2.435 2.489 1.00 0.00 C ATOM 425 CD ARG A 29 -17.194 -2.064 1.505 1.00 0.00 C ATOM 426 NE ARG A 29 -17.175 -3.032 0.367 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.771 -4.269 0.533 1.00 0.00 C ATOM 428 NH1 ARG A 29 -16.422 -4.713 1.713 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.732 -5.075 -0.493 1.00 0.00 N ATOM 0 H ARG A 29 -18.497 -2.344 -1.042 1.00 0.00 H new ATOM 0 HA ARG A 29 -19.548 -3.596 0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.730 -0.898 1.904 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -20.479 -2.314 2.614 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -18.136 -1.964 3.455 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -18.325 -3.512 2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -17.345 -1.052 1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.232 -2.074 2.018 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.482 -2.725 -0.556 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.462 -4.094 2.523 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.110 -5.678 1.823 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.014 -4.741 -1.415 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.419 -6.038 -0.373 1.00 0.00 H new ATOM 443 N ASN A 30 -21.728 -2.900 -1.057 1.00 0.00 N ATOM 444 CA ASN A 30 -23.158 -2.951 -1.506 1.00 0.00 C ATOM 445 C ASN A 30 -23.297 -4.049 -2.563 1.00 0.00 C ATOM 446 O ASN A 30 -24.214 -4.049 -3.359 1.00 0.00 O ATOM 447 CB ASN A 30 -23.565 -1.602 -2.117 1.00 0.00 C ATOM 448 CG ASN A 30 -23.671 -0.550 -1.013 1.00 0.00 C ATOM 449 OD1 ASN A 30 -22.585 -0.102 -0.459 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -24.755 -0.134 -0.656 1.00 0.00 N flip ATOM 0 H ASN A 30 -21.048 -3.140 -1.778 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.804 -3.162 -0.653 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.830 -1.291 -2.860 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.520 -1.699 -2.634 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -25.606 -0.488 -1.093 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -24.814 0.569 0.081 1.00 0.00 H new ATOM 457 N LEU A 31 -22.386 -4.986 -2.574 1.00 0.00 N ATOM 458 CA LEU A 31 -22.453 -6.089 -3.575 1.00 0.00 C ATOM 459 C LEU A 31 -23.586 -7.049 -3.194 1.00 0.00 C ATOM 460 O LEU A 31 -23.786 -8.062 -3.834 1.00 0.00 O ATOM 461 CB LEU A 31 -21.110 -6.843 -3.596 1.00 0.00 C ATOM 462 CG LEU A 31 -19.935 -5.850 -3.595 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.622 -6.626 -3.756 1.00 0.00 C ATOM 464 CD2 LEU A 31 -20.081 -4.840 -4.750 1.00 0.00 C ATOM 0 H LEU A 31 -21.596 -5.034 -1.930 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.647 -5.678 -4.566 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -21.041 -7.499 -2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.056 -7.478 -4.480 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.932 -5.303 -2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -17.785 -5.928 -3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.510 -7.327 -2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -18.637 -7.175 -4.698 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -19.241 -4.145 -4.734 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -20.093 -5.373 -5.700 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -21.012 -4.286 -4.633 1.00 0.00 H new