USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 220 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PRO A 8 18.540 3.656 -17.096 1.00 0.00 N ATOM 99 CA PRO A 8 17.857 4.660 -17.959 1.00 0.00 C ATOM 100 C PRO A 8 16.819 5.467 -17.184 1.00 0.00 C ATOM 101 O PRO A 8 16.069 4.921 -16.377 1.00 0.00 O ATOM 102 CB PRO A 8 17.207 3.841 -19.075 1.00 0.00 C ATOM 103 CG PRO A 8 17.134 2.433 -18.586 1.00 0.00 C ATOM 104 CD PRO A 8 18.132 2.278 -17.436 1.00 0.00 C ATOM 0 HA PRO A 8 18.559 5.399 -18.347 1.00 0.00 H new ATOM 0 HB2 PRO A 8 16.212 4.223 -19.306 1.00 0.00 H new ATOM 0 HB3 PRO A 8 17.793 3.902 -19.992 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.124 2.199 -18.248 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.370 1.737 -19.391 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.675 1.779 -16.581 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.989 1.675 -17.736 1.00 0.00 H new ATOM 109 N LEU A 9 16.786 6.770 -17.437 1.00 0.00 N ATOM 110 CA LEU A 9 15.841 7.649 -16.758 1.00 0.00 C ATOM 111 C LEU A 9 14.443 7.042 -16.756 1.00 0.00 C ATOM 112 O LEU A 9 13.679 7.225 -15.811 1.00 0.00 O ATOM 113 CB LEU A 9 15.795 9.001 -17.461 1.00 0.00 C ATOM 114 CG LEU A 9 16.738 9.981 -16.760 1.00 0.00 C ATOM 115 CD1 LEU A 9 17.102 11.114 -17.719 1.00 0.00 C ATOM 116 CD2 LEU A 9 16.044 10.563 -15.525 1.00 0.00 C ATOM 0 H LEU A 9 17.399 7.240 -18.104 1.00 0.00 H new ATOM 0 HA LEU A 9 16.174 7.776 -15.728 1.00 0.00 H new ATOM 0 HB2 LEU A 9 16.084 8.888 -18.506 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.777 9.392 -17.452 1.00 0.00 H new ATOM 0 HG LEU A 9 17.644 9.457 -16.456 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.774 11.812 -17.219 1.00 0.00 H new ATOM 0 HD12 LEU A 9 17.596 10.701 -18.599 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.196 11.638 -18.024 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.716 11.261 -15.025 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.138 11.086 -15.830 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.784 9.756 -14.840 1.00 0.00 H new ATOM 127 N TRP A 10 14.116 6.320 -17.817 1.00 0.00 N ATOM 128 CA TRP A 10 12.805 5.693 -17.917 1.00 0.00 C ATOM 129 C TRP A 10 12.564 4.795 -16.711 1.00 0.00 C ATOM 130 O TRP A 10 11.465 4.753 -16.160 1.00 0.00 O ATOM 131 CB TRP A 10 12.732 4.845 -19.185 1.00 0.00 C ATOM 132 CG TRP A 10 12.352 5.696 -20.355 1.00 0.00 C ATOM 133 CD1 TRP A 10 13.208 6.461 -21.070 1.00 0.00 C ATOM 134 CD2 TRP A 10 11.040 5.868 -20.965 1.00 0.00 C ATOM 135 NE1 TRP A 10 12.505 7.092 -22.080 1.00 0.00 N ATOM 136 CE2 TRP A 10 11.166 6.759 -22.059 1.00 0.00 C ATOM 137 CE3 TRP A 10 9.767 5.342 -20.680 1.00 0.00 C ATOM 138 CZ2 TRP A 10 10.066 7.115 -22.839 1.00 0.00 C ATOM 139 CZ3 TRP A 10 8.659 5.700 -21.466 1.00 0.00 C ATOM 140 CH2 TRP A 10 8.808 6.585 -22.544 1.00 0.00 C ATOM 0 H TRP A 10 14.732 6.154 -18.613 1.00 0.00 H new ATOM 0 HA TRP A 10 12.046 6.475 -17.950 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.696 4.370 -19.369 1.00 0.00 H new ATOM 0 HB3 TRP A 10 12.002 4.046 -19.055 1.00 0.00 H new ATOM 0 HD1 TRP A 10 14.267 6.562 -20.883 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.925 7.727 -22.759 1.00 0.00 H new ATOM 0 HE3 TRP A 10 9.641 4.659 -19.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.186 7.797 -23.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.686 5.291 -21.239 1.00 0.00 H new ATOM 0 HH2 TRP A 10 7.952 6.856 -23.144 1.00 0.00 H new ATOM 150 N VAL A 11 13.603 4.066 -16.326 1.00 0.00 N ATOM 151 CA VAL A 11 13.508 3.143 -15.199 1.00 0.00 C ATOM 152 C VAL A 11 12.990 3.848 -13.947 1.00 0.00 C ATOM 153 O VAL A 11 12.234 3.266 -13.167 1.00 0.00 O ATOM 154 CB VAL A 11 14.877 2.497 -14.928 1.00 0.00 C ATOM 155 CG1 VAL A 11 15.668 3.306 -13.894 1.00 0.00 C ATOM 156 CG2 VAL A 11 14.670 1.076 -14.400 1.00 0.00 C ATOM 0 H VAL A 11 14.519 4.094 -16.774 1.00 0.00 H new ATOM 0 HA VAL A 11 12.794 2.362 -15.459 1.00 0.00 H new ATOM 0 HB VAL A 11 15.440 2.476 -15.861 1.00 0.00 H new ATOM 0 HG11 VAL A 11 16.632 2.829 -13.719 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.826 4.318 -14.267 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.109 3.347 -12.959 1.00 0.00 H new ATOM 0 HG21 VAL A 11 15.639 0.615 -14.207 1.00 0.00 H new ATOM 0 HG22 VAL A 11 14.094 1.112 -13.475 1.00 0.00 H new ATOM 0 HG23 VAL A 11 14.129 0.488 -15.141 1.00 0.00 H new ATOM 166 N ILE A 12 13.403 5.093 -13.753 1.00 0.00 N ATOM 167 CA ILE A 12 12.975 5.852 -12.583 1.00 0.00 C ATOM 168 C ILE A 12 11.458 6.032 -12.568 1.00 0.00 C ATOM 169 O ILE A 12 10.828 5.963 -11.515 1.00 0.00 O ATOM 170 CB ILE A 12 13.648 7.230 -12.566 1.00 0.00 C ATOM 171 CG1 ILE A 12 15.139 7.071 -12.236 1.00 0.00 C ATOM 172 CG2 ILE A 12 12.972 8.120 -11.517 1.00 0.00 C ATOM 173 CD1 ILE A 12 15.357 7.112 -10.720 1.00 0.00 C ATOM 0 H ILE A 12 14.028 5.596 -14.383 1.00 0.00 H new ATOM 0 HA ILE A 12 13.271 5.290 -11.697 1.00 0.00 H new ATOM 0 HB ILE A 12 13.547 7.695 -13.547 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.508 6.127 -12.638 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.711 7.867 -12.714 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.452 9.099 -11.507 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.917 8.236 -11.764 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.066 7.659 -10.534 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.419 6.998 -10.502 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.006 8.067 -10.328 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.801 6.301 -10.250 1.00 0.00 H new ATOM 184 N LEU A 13 10.880 6.296 -13.734 1.00 0.00 N ATOM 185 CA LEU A 13 9.443 6.517 -13.812 1.00 0.00 C ATOM 186 C LEU A 13 8.693 5.267 -13.388 1.00 0.00 C ATOM 187 O LEU A 13 7.836 5.323 -12.505 1.00 0.00 O ATOM 188 CB LEU A 13 9.049 6.894 -15.242 1.00 0.00 C ATOM 189 CG LEU A 13 8.200 8.169 -15.224 1.00 0.00 C ATOM 190 CD1 LEU A 13 9.060 9.358 -14.792 1.00 0.00 C ATOM 191 CD2 LEU A 13 7.647 8.428 -16.627 1.00 0.00 C ATOM 0 H LEU A 13 11.375 6.361 -14.624 1.00 0.00 H new ATOM 0 HA LEU A 13 9.179 7.333 -13.139 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.942 7.049 -15.847 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.490 6.079 -15.702 1.00 0.00 H new ATOM 0 HG LEU A 13 7.377 8.045 -14.520 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.451 10.262 -14.781 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.458 9.176 -13.794 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.885 9.484 -15.493 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.042 9.335 -16.618 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.474 8.550 -17.327 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.031 7.584 -16.937 1.00 0.00 H new ATOM 202 N LEU A 14 9.008 4.137 -14.007 1.00 0.00 N ATOM 203 CA LEU A 14 8.341 2.896 -13.659 1.00 0.00 C ATOM 204 C LEU A 14 8.599 2.570 -12.199 1.00 0.00 C ATOM 205 O LEU A 14 7.749 2.003 -11.510 1.00 0.00 O ATOM 206 CB LEU A 14 8.864 1.757 -14.534 1.00 0.00 C ATOM 207 CG LEU A 14 8.589 2.073 -16.006 1.00 0.00 C ATOM 208 CD1 LEU A 14 9.875 1.891 -16.815 1.00 0.00 C ATOM 209 CD2 LEU A 14 7.513 1.122 -16.537 1.00 0.00 C ATOM 0 H LEU A 14 9.711 4.056 -14.742 1.00 0.00 H new ATOM 0 HA LEU A 14 7.270 3.011 -13.824 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.934 1.624 -14.374 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.381 0.820 -14.256 1.00 0.00 H new ATOM 0 HG LEU A 14 8.244 3.103 -16.100 1.00 0.00 H new ATOM 0 HD11 LEU A 14 9.680 2.116 -17.864 1.00 0.00 H new ATOM 0 HD12 LEU A 14 10.642 2.566 -16.436 1.00 0.00 H new ATOM 0 HD13 LEU A 14 10.220 0.861 -16.723 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.315 1.345 -17.585 1.00 0.00 H new ATOM 0 HD22 LEU A 14 7.859 0.093 -16.444 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.597 1.250 -15.960 1.00 0.00 H new ATOM 220 N SER A 15 9.795 2.915 -11.743 1.00 0.00 N ATOM 221 CA SER A 15 10.167 2.628 -10.366 1.00 0.00 C ATOM 222 C SER A 15 9.189 3.308 -9.429 1.00 0.00 C ATOM 223 O SER A 15 8.568 2.657 -8.590 1.00 0.00 O ATOM 224 CB SER A 15 11.589 3.115 -10.080 1.00 0.00 C ATOM 225 OG SER A 15 11.922 2.824 -8.729 1.00 0.00 O ATOM 0 H SER A 15 10.512 3.385 -12.295 1.00 0.00 H new ATOM 0 HA SER A 15 10.135 1.550 -10.208 1.00 0.00 H new ATOM 0 HB2 SER A 15 12.295 2.629 -10.753 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.662 4.187 -10.262 1.00 0.00 H new ATOM 0 HG SER A 15 12.833 3.133 -8.543 1.00 0.00 H new ATOM 230 N ALA A 16 9.048 4.620 -9.571 1.00 0.00 N ATOM 231 CA ALA A 16 8.135 5.366 -8.721 1.00 0.00 C ATOM 232 C ALA A 16 6.721 4.822 -8.848 1.00 0.00 C ATOM 233 O ALA A 16 5.936 4.897 -7.902 1.00 0.00 O ATOM 234 CB ALA A 16 8.151 6.846 -9.108 1.00 0.00 C ATOM 0 H ALA A 16 9.549 5.182 -10.259 1.00 0.00 H new ATOM 0 HA ALA A 16 8.462 5.258 -7.687 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.464 7.397 -8.466 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.159 7.243 -8.987 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.841 6.954 -10.148 1.00 0.00 H new ATOM 240 N PHE A 17 6.390 4.274 -10.015 1.00 0.00 N ATOM 241 CA PHE A 17 5.049 3.731 -10.216 1.00 0.00 C ATOM 242 C PHE A 17 4.893 2.434 -9.440 1.00 0.00 C ATOM 243 O PHE A 17 3.889 2.228 -8.758 1.00 0.00 O ATOM 244 CB PHE A 17 4.778 3.489 -11.699 1.00 0.00 C ATOM 245 CG PHE A 17 4.143 4.723 -12.296 1.00 0.00 C ATOM 246 CD1 PHE A 17 4.657 5.989 -11.987 1.00 0.00 C ATOM 247 CD2 PHE A 17 3.040 4.605 -13.151 1.00 0.00 C ATOM 248 CE1 PHE A 17 4.068 7.136 -12.533 1.00 0.00 C ATOM 249 CE2 PHE A 17 2.453 5.753 -13.696 1.00 0.00 C ATOM 250 CZ PHE A 17 2.966 7.017 -13.388 1.00 0.00 C ATOM 0 H PHE A 17 7.014 4.195 -10.818 1.00 0.00 H new ATOM 0 HA PHE A 17 4.325 4.458 -9.849 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.708 3.257 -12.218 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.120 2.629 -11.825 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.508 6.080 -11.328 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.643 3.629 -13.390 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.464 8.112 -12.295 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.603 5.662 -14.355 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.512 7.901 -13.810 1.00 0.00 H new ATOM 259 N ALA A 18 5.900 1.571 -9.522 1.00 0.00 N ATOM 260 CA ALA A 18 5.852 0.315 -8.788 1.00 0.00 C ATOM 261 C ALA A 18 5.809 0.624 -7.298 1.00 0.00 C ATOM 262 O ALA A 18 5.296 -0.155 -6.497 1.00 0.00 O ATOM 263 CB ALA A 18 7.081 -0.536 -9.110 1.00 0.00 C ATOM 0 H ALA A 18 6.743 1.715 -10.078 1.00 0.00 H new ATOM 0 HA ALA A 18 4.963 -0.245 -9.078 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.031 -1.472 -8.554 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.106 -0.750 -10.179 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.983 0.006 -8.827 1.00 0.00 H new ATOM 269 N GLY A 19 6.348 1.788 -6.952 1.00 0.00 N ATOM 270 CA GLY A 19 6.374 2.240 -5.568 1.00 0.00 C ATOM 271 C GLY A 19 5.000 2.740 -5.137 1.00 0.00 C ATOM 272 O GLY A 19 4.616 2.604 -3.976 1.00 0.00 O ATOM 0 H GLY A 19 6.774 2.437 -7.614 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.689 1.422 -4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.108 3.037 -5.455 1.00 0.00 H new ATOM 276 N LEU A 20 4.266 3.319 -6.082 1.00 0.00 N ATOM 277 CA LEU A 20 2.934 3.844 -5.795 1.00 0.00 C ATOM 278 C LEU A 20 1.957 2.714 -5.479 1.00 0.00 C ATOM 279 O LEU A 20 1.087 2.855 -4.620 1.00 0.00 O ATOM 280 CB LEU A 20 2.415 4.634 -6.998 1.00 0.00 C ATOM 281 CG LEU A 20 1.134 5.373 -6.609 1.00 0.00 C ATOM 282 CD1 LEU A 20 1.403 6.876 -6.588 1.00 0.00 C ATOM 283 CD2 LEU A 20 0.038 5.064 -7.632 1.00 0.00 C ATOM 0 H LEU A 20 4.568 3.437 -7.049 1.00 0.00 H new ATOM 0 HA LEU A 20 3.009 4.497 -4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.170 5.345 -7.333 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.220 3.960 -7.832 1.00 0.00 H new ATOM 0 HG LEU A 20 0.810 5.048 -5.620 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.491 7.405 -6.311 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.185 7.096 -5.861 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.725 7.202 -7.577 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.876 5.590 -7.356 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.360 5.391 -8.621 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.152 3.991 -7.649 1.00 0.00 H new ATOM 294 N LEU A 21 2.112 1.594 -6.176 1.00 0.00 N ATOM 295 CA LEU A 21 1.239 0.444 -5.959 1.00 0.00 C ATOM 296 C LEU A 21 1.633 -0.268 -4.672 1.00 0.00 C ATOM 297 O LEU A 21 0.786 -0.595 -3.842 1.00 0.00 O ATOM 298 CB LEU A 21 1.336 -0.527 -7.140 1.00 0.00 C ATOM 299 CG LEU A 21 0.113 -0.373 -8.052 1.00 0.00 C ATOM 300 CD1 LEU A 21 -1.145 -0.869 -7.330 1.00 0.00 C ATOM 301 CD2 LEU A 21 -0.067 1.101 -8.428 1.00 0.00 C ATOM 0 H LEU A 21 2.827 1.457 -6.890 1.00 0.00 H new ATOM 0 HA LEU A 21 0.210 0.795 -5.876 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.247 -0.334 -7.706 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.399 -1.552 -6.774 1.00 0.00 H new ATOM 0 HG LEU A 21 0.268 -0.965 -8.954 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.009 -0.756 -7.985 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.023 -1.920 -7.068 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.298 -0.284 -6.423 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.937 1.208 -9.076 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.214 1.692 -7.524 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.821 1.454 -8.952 1.00 0.00 H new ATOM 312 N LEU A 22 2.932 -0.484 -4.509 1.00 0.00 N ATOM 313 CA LEU A 22 3.448 -1.137 -3.316 1.00 0.00 C ATOM 314 C LEU A 22 3.142 -0.288 -2.093 1.00 0.00 C ATOM 315 O LEU A 22 2.895 -0.811 -1.006 1.00 0.00 O ATOM 316 CB LEU A 22 4.960 -1.351 -3.428 1.00 0.00 C ATOM 317 CG LEU A 22 5.325 -2.723 -2.856 1.00 0.00 C ATOM 318 CD1 LEU A 22 4.944 -3.821 -3.852 1.00 0.00 C ATOM 319 CD2 LEU A 22 6.831 -2.779 -2.592 1.00 0.00 C ATOM 0 H LEU A 22 3.645 -0.217 -5.187 1.00 0.00 H new ATOM 0 HA LEU A 22 2.965 -2.109 -3.217 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.271 -1.285 -4.471 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.490 -0.567 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 22 4.781 -2.879 -1.924 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.207 -4.795 -3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.871 -3.784 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.483 -3.667 -4.787 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.093 -3.755 -2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.370 -2.619 -3.526 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.104 -2.003 -1.877 1.00 0.00 H new ATOM 330 N LEU A 23 3.152 1.027 -2.283 1.00 0.00 N ATOM 331 CA LEU A 23 2.865 1.923 -1.169 1.00 0.00 C ATOM 332 C LEU A 23 1.411 1.742 -0.735 1.00 0.00 C ATOM 333 O LEU A 23 1.124 1.509 0.440 1.00 0.00 O ATOM 334 CB LEU A 23 3.104 3.377 -1.584 1.00 0.00 C ATOM 335 CG LEU A 23 4.564 3.758 -1.311 1.00 0.00 C ATOM 336 CD1 LEU A 23 4.934 4.988 -2.143 1.00 0.00 C ATOM 337 CD2 LEU A 23 4.753 4.081 0.176 1.00 0.00 C ATOM 0 H LEU A 23 3.350 1.487 -3.172 1.00 0.00 H new ATOM 0 HA LEU A 23 3.528 1.683 -0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.876 3.506 -2.642 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.436 4.038 -1.031 1.00 0.00 H new ATOM 0 HG LEU A 23 5.206 2.920 -1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.972 5.259 -1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.810 4.762 -3.202 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.285 5.820 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.793 4.350 0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.108 4.915 0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.493 3.208 0.774 1.00 0.00 H new ATOM 348 N MET A 24 0.495 1.904 -1.683 1.00 0.00 N ATOM 349 CA MET A 24 -0.929 1.810 -1.367 1.00 0.00 C ATOM 350 C MET A 24 -1.225 0.551 -0.553 1.00 0.00 C ATOM 351 O MET A 24 -1.847 0.635 0.506 1.00 0.00 O ATOM 352 CB MET A 24 -1.749 1.786 -2.659 1.00 0.00 C ATOM 353 CG MET A 24 -2.823 2.877 -2.612 1.00 0.00 C ATOM 354 SD MET A 24 -2.037 4.504 -2.713 1.00 0.00 S ATOM 355 CE MET A 24 -3.310 5.306 -3.719 1.00 0.00 C ATOM 0 H MET A 24 0.706 2.098 -2.662 1.00 0.00 H new ATOM 0 HA MET A 24 -1.204 2.682 -0.774 1.00 0.00 H new ATOM 0 HB2 MET A 24 -1.096 1.942 -3.518 1.00 0.00 H new ATOM 0 HB3 MET A 24 -2.215 0.809 -2.787 1.00 0.00 H new ATOM 0 HG2 MET A 24 -3.524 2.748 -3.437 1.00 0.00 H new ATOM 0 HG3 MET A 24 -3.398 2.796 -1.690 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.026 6.341 -3.908 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.410 4.778 -4.668 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.262 5.282 -3.188 1.00 0.00 H new ATOM 363 N LEU A 25 -0.790 -0.612 -1.030 1.00 0.00 N ATOM 364 CA LEU A 25 -1.038 -1.854 -0.299 1.00 0.00 C ATOM 365 C LEU A 25 -0.384 -1.798 1.078 1.00 0.00 C ATOM 366 O LEU A 25 -0.911 -2.333 2.049 1.00 0.00 O ATOM 367 CB LEU A 25 -0.484 -3.047 -1.080 1.00 0.00 C ATOM 368 CG LEU A 25 -1.639 -3.931 -1.562 1.00 0.00 C ATOM 369 CD1 LEU A 25 -1.104 -4.987 -2.529 1.00 0.00 C ATOM 370 CD2 LEU A 25 -2.285 -4.623 -0.358 1.00 0.00 C ATOM 0 H LEU A 25 -0.273 -0.722 -1.903 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.115 -1.973 -0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.099 -2.697 -1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.190 -3.626 -0.449 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.381 -3.316 -2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.926 -5.616 -2.872 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.642 -4.496 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.363 -5.604 -2.021 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.107 -5.253 -0.698 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.542 -5.239 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.666 -3.871 0.333 1.00 0.00 H new ATOM 381 N LEU A 26 0.778 -1.162 1.143 1.00 0.00 N ATOM 382 CA LEU A 26 1.508 -1.057 2.404 1.00 0.00 C ATOM 383 C LEU A 26 0.627 -0.424 3.477 1.00 0.00 C ATOM 384 O LEU A 26 0.625 -0.868 4.626 1.00 0.00 O ATOM 385 CB LEU A 26 2.769 -0.216 2.206 1.00 0.00 C ATOM 386 CG LEU A 26 4.003 -1.041 2.575 1.00 0.00 C ATOM 387 CD1 LEU A 26 5.265 -0.235 2.263 1.00 0.00 C ATOM 388 CD2 LEU A 26 3.969 -1.382 4.068 1.00 0.00 C ATOM 0 H LEU A 26 1.234 -0.714 0.348 1.00 0.00 H new ATOM 0 HA LEU A 26 1.791 -2.058 2.729 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.838 0.115 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.721 0.680 2.825 1.00 0.00 H new ATOM 0 HG LEU A 26 4.007 -1.964 1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.145 -0.822 2.525 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.291 0.003 1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.259 0.689 2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.850 -1.970 4.327 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.963 -0.461 4.651 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.070 -1.958 4.289 1.00 0.00 H new ATOM 399 N ILE A 27 -0.158 0.578 3.092 1.00 0.00 N ATOM 400 CA ILE A 27 -1.075 1.204 4.042 1.00 0.00 C ATOM 401 C ILE A 27 -2.309 0.317 4.205 1.00 0.00 C ATOM 402 O ILE A 27 -2.663 -0.098 5.309 1.00 0.00 O ATOM 403 CB ILE A 27 -1.491 2.590 3.545 1.00 0.00 C ATOM 404 CG1 ILE A 27 -0.246 3.464 3.368 1.00 0.00 C ATOM 405 CG2 ILE A 27 -2.425 3.240 4.568 1.00 0.00 C ATOM 406 CD1 ILE A 27 -0.308 4.181 2.018 1.00 0.00 C ATOM 0 H ILE A 27 -0.180 0.968 2.150 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.575 1.318 5.004 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.007 2.492 2.590 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.184 4.193 4.176 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.653 2.850 3.424 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.721 4.227 4.214 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.312 2.619 4.697 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.908 3.337 5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.579 4.802 1.895 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.349 3.444 1.216 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.198 4.809 1.980 1.00 0.00 H new ATOM 417 N LEU A 28 -2.961 0.061 3.077 1.00 0.00 N ATOM 418 CA LEU A 28 -4.174 -0.753 3.071 1.00 0.00 C ATOM 419 C LEU A 28 -3.953 -2.027 3.891 1.00 0.00 C ATOM 420 O LEU A 28 -4.803 -2.401 4.700 1.00 0.00 O ATOM 421 CB LEU A 28 -4.588 -1.090 1.629 1.00 0.00 C ATOM 422 CG LEU A 28 -6.108 -1.264 1.558 1.00 0.00 C ATOM 423 CD1 LEU A 28 -6.772 0.096 1.329 1.00 0.00 C ATOM 424 CD2 LEU A 28 -6.459 -2.201 0.399 1.00 0.00 C ATOM 0 H LEU A 28 -2.674 0.402 2.160 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.984 -0.185 3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.271 -0.295 0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.092 -2.003 1.301 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.467 -1.689 2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.853 -0.031 1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.523 0.766 2.152 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.413 0.523 0.393 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.541 -2.326 0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.098 -1.774 -0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.989 -3.171 0.560 1.00 0.00 H new ATOM 435 N ALA A 29 -2.812 -2.688 3.694 1.00 0.00 N ATOM 436 CA ALA A 29 -2.510 -3.908 4.436 1.00 0.00 C ATOM 437 C ALA A 29 -2.305 -3.586 5.915 1.00 0.00 C ATOM 438 O ALA A 29 -2.663 -4.374 6.791 1.00 0.00 O ATOM 439 CB ALA A 29 -1.246 -4.564 3.876 1.00 0.00 C ATOM 0 H ALA A 29 -2.090 -2.401 3.033 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.349 -4.596 4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.029 -5.473 4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.400 -4.813 2.826 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.407 -3.874 3.966 1.00 0.00 H new ATOM 445 N LEU A 30 -1.720 -2.424 6.179 1.00 0.00 N ATOM 446 CA LEU A 30 -1.465 -2.007 7.553 1.00 0.00 C ATOM 447 C LEU A 30 -2.734 -2.133 8.390 1.00 0.00 C ATOM 448 O LEU A 30 -2.686 -2.572 9.537 1.00 0.00 O ATOM 449 CB LEU A 30 -0.968 -0.559 7.580 1.00 0.00 C ATOM 450 CG LEU A 30 -0.015 -0.358 8.765 1.00 0.00 C ATOM 451 CD1 LEU A 30 1.346 -0.998 8.465 1.00 0.00 C ATOM 452 CD2 LEU A 30 0.178 1.140 9.009 1.00 0.00 C ATOM 0 H LEU A 30 -1.416 -1.759 5.468 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.698 -2.656 7.976 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.457 -0.323 6.647 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.814 0.124 7.662 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.444 -0.829 9.649 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.013 -0.848 9.314 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.215 -2.066 8.290 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.778 -0.535 7.578 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.855 1.287 9.851 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.602 1.602 8.117 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.785 1.599 9.233 1.00 0.00 H new ATOM 463 N TRP A 31 -3.868 -1.748 7.812 1.00 0.00 N ATOM 464 CA TRP A 31 -5.142 -1.829 8.520 1.00 0.00 C ATOM 465 C TRP A 31 -5.493 -3.278 8.838 1.00 0.00 C ATOM 466 O TRP A 31 -6.096 -3.573 9.870 1.00 0.00 O ATOM 467 CB TRP A 31 -6.273 -1.195 7.702 1.00 0.00 C ATOM 468 CG TRP A 31 -6.260 0.296 7.866 1.00 0.00 C ATOM 469 CD1 TRP A 31 -6.144 1.177 6.847 1.00 0.00 C ATOM 470 CD2 TRP A 31 -6.363 1.089 9.084 1.00 0.00 C ATOM 471 NE1 TRP A 31 -6.169 2.461 7.360 1.00 0.00 N ATOM 472 CE2 TRP A 31 -6.303 2.460 8.734 1.00 0.00 C ATOM 473 CE3 TRP A 31 -6.502 0.757 10.443 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.378 3.464 9.699 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.578 1.767 11.418 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.517 3.117 11.046 1.00 0.00 C ATOM 0 H TRP A 31 -3.932 -1.380 6.863 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.032 -1.275 9.452 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.159 -1.453 6.649 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.234 -1.595 8.026 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.048 0.920 5.803 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.097 3.306 6.793 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -6.551 -0.280 10.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.329 4.503 9.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.684 1.501 12.459 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.577 3.888 11.799 1.00 0.00 H new ATOM 486 N LYS A 32 -5.083 -4.179 7.956 1.00 0.00 N ATOM 487 CA LYS A 32 -5.336 -5.595 8.177 1.00 0.00 C ATOM 488 C LYS A 32 -4.403 -6.078 9.275 1.00 0.00 C ATOM 489 O LYS A 32 -4.822 -6.721 10.235 1.00 0.00 O ATOM 490 CB LYS A 32 -5.085 -6.391 6.894 1.00 0.00 C ATOM 491 CG LYS A 32 -6.023 -5.892 5.788 1.00 0.00 C ATOM 492 CD LYS A 32 -6.777 -7.070 5.160 1.00 0.00 C ATOM 493 CE LYS A 32 -7.888 -7.532 6.106 1.00 0.00 C ATOM 494 NZ LYS A 32 -9.142 -6.790 5.797 1.00 0.00 N ATOM 0 H LYS A 32 -4.582 -3.960 7.095 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.376 -5.743 8.469 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.047 -6.279 6.582 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.251 -7.453 7.074 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.733 -5.175 6.200 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.449 -5.369 5.023 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.202 -6.773 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.089 -7.892 4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.051 -8.604 5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.595 -7.358 7.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.898 -7.103 6.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.982 -5.770 5.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.423 -6.978 4.814 1.00 0.00 H new ATOM 504 N ILE A 33 -3.130 -5.747 9.118 1.00 0.00 N ATOM 505 CA ILE A 33 -2.118 -6.132 10.090 1.00 0.00 C ATOM 506 C ILE A 33 -2.107 -5.139 11.246 1.00 0.00 C ATOM 507 O ILE A 33 -1.239 -5.194 12.115 1.00 0.00 O ATOM 508 CB ILE A 33 -0.740 -6.174 9.426 1.00 0.00 C ATOM 509 CG1 ILE A 33 -0.750 -7.211 8.300 1.00 0.00 C ATOM 510 CG2 ILE A 33 0.317 -6.560 10.464 1.00 0.00 C ATOM 511 CD1 ILE A 33 0.248 -6.801 7.215 1.00 0.00 C ATOM 0 H ILE A 33 -2.773 -5.212 8.326 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.355 -7.124 10.473 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.504 -5.192 9.016 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.490 -8.193 8.695 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.751 -7.292 7.876 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.298 -6.590 9.990 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.324 -5.823 11.267 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.082 -7.542 10.874 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.239 -7.541 6.414 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.032 -5.827 6.813 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.248 -6.743 7.644 1.00 0.00 H new ATOM 522 N GLY A 34 -3.077 -4.229 11.237 1.00 0.00 N ATOM 523 CA GLY A 34 -3.182 -3.213 12.280 1.00 0.00 C ATOM 524 C GLY A 34 -4.459 -3.395 13.095 1.00 0.00 C ATOM 525 O GLY A 34 -4.426 -3.918 14.208 1.00 0.00 O ATOM 0 H GLY A 34 -3.801 -4.174 10.520 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.315 -3.272 12.938 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.173 -2.221 11.828 1.00 0.00 H new