USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 17 HIS : no HD1:sc= -4.33! C(o=-4.3!,f=-1.9!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 PHE N :NH3+ -175:sc= 0.018 (180deg=-0.0742) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.5) USER MOD Single : A 11 HIS : no HD1:sc= -3.09! K(o=-3.1!,f=-1.4) USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= 0.0661 (180deg=-1.17!) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.58! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 15.503 -2.982 11.630 1.00 0.00 N ATOM 2 CA PHE A 1 16.148 -1.745 11.100 1.00 0.00 C ATOM 3 C PHE A 1 16.029 -1.699 9.574 1.00 0.00 C ATOM 4 O PHE A 1 16.048 -0.644 8.972 1.00 0.00 O ATOM 5 CB PHE A 1 17.615 -1.853 11.520 1.00 0.00 C ATOM 6 CG PHE A 1 17.777 -1.322 12.925 1.00 0.00 C ATOM 7 CD1 PHE A 1 17.620 -2.179 14.020 1.00 0.00 C ATOM 8 CD2 PHE A 1 18.086 0.028 13.132 1.00 0.00 C ATOM 9 CE1 PHE A 1 17.772 -1.687 15.322 1.00 0.00 C ATOM 10 CE2 PHE A 1 18.239 0.520 14.433 1.00 0.00 C ATOM 11 CZ PHE A 1 18.081 -0.337 15.529 1.00 0.00 C ATOM 0 H1 PHE A 1 15.515 -2.961 12.670 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.519 -3.031 11.296 1.00 0.00 H new ATOM 0 H3 PHE A 1 16.025 -3.817 11.294 1.00 0.00 H new ATOM 0 HA PHE A 1 15.680 -0.838 11.483 1.00 0.00 H new ATOM 0 HB2 PHE A 1 17.943 -2.892 11.472 1.00 0.00 H new ATOM 0 HB3 PHE A 1 18.244 -1.288 10.832 1.00 0.00 H new ATOM 0 HD1 PHE A 1 17.382 -3.220 13.861 1.00 0.00 H new ATOM 0 HD2 PHE A 1 18.206 0.690 12.287 1.00 0.00 H new ATOM 0 HE1 PHE A 1 17.651 -2.349 16.167 1.00 0.00 H new ATOM 0 HE2 PHE A 1 18.479 1.561 14.592 1.00 0.00 H new ATOM 0 HZ PHE A 1 18.197 0.043 16.533 1.00 0.00 H new ATOM 23 N PHE A 2 15.907 -2.836 8.943 1.00 0.00 N ATOM 24 CA PHE A 2 15.788 -2.856 7.457 1.00 0.00 C ATOM 25 C PHE A 2 14.355 -2.523 7.032 1.00 0.00 C ATOM 26 O PHE A 2 13.742 -3.243 6.269 1.00 0.00 O ATOM 27 CB PHE A 2 16.145 -4.286 7.051 1.00 0.00 C ATOM 28 CG PHE A 2 17.604 -4.357 6.673 1.00 0.00 C ATOM 29 CD1 PHE A 2 18.065 -3.697 5.528 1.00 0.00 C ATOM 30 CD2 PHE A 2 18.498 -5.085 7.469 1.00 0.00 C ATOM 31 CE1 PHE A 2 19.419 -3.765 5.178 1.00 0.00 C ATOM 32 CE2 PHE A 2 19.851 -5.152 7.119 1.00 0.00 C ATOM 33 CZ PHE A 2 20.312 -4.492 5.973 1.00 0.00 C ATOM 0 H PHE A 2 15.885 -3.751 9.392 1.00 0.00 H new ATOM 0 HA PHE A 2 16.438 -2.120 6.983 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.939 -4.970 7.874 1.00 0.00 H new ATOM 0 HB3 PHE A 2 15.526 -4.601 6.211 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.376 -3.135 4.914 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.143 -5.594 8.353 1.00 0.00 H new ATOM 0 HE1 PHE A 2 19.774 -3.256 4.294 1.00 0.00 H new ATOM 0 HE2 PHE A 2 20.540 -5.713 7.733 1.00 0.00 H new ATOM 0 HZ PHE A 2 21.356 -4.544 5.703 1.00 0.00 H new ATOM 43 N HIS A 3 13.816 -1.437 7.515 1.00 0.00 N ATOM 44 CA HIS A 3 12.423 -1.066 7.133 1.00 0.00 C ATOM 45 C HIS A 3 12.442 0.023 6.057 1.00 0.00 C ATOM 46 O HIS A 3 11.674 -0.008 5.115 1.00 0.00 O ATOM 47 CB HIS A 3 11.781 -0.544 8.419 1.00 0.00 C ATOM 48 CG HIS A 3 10.748 -1.527 8.898 1.00 0.00 C ATOM 49 ND1 HIS A 3 9.388 -1.289 8.776 1.00 0.00 N ATOM 50 CD2 HIS A 3 10.860 -2.756 9.499 1.00 0.00 C ATOM 51 CE1 HIS A 3 8.741 -2.350 9.292 1.00 0.00 C ATOM 52 NE2 HIS A 3 9.591 -3.274 9.747 1.00 0.00 N ATOM 0 H HIS A 3 14.278 -0.792 8.156 1.00 0.00 H new ATOM 0 HA HIS A 3 11.870 -1.910 6.719 1.00 0.00 H new ATOM 0 HB2 HIS A 3 12.543 -0.398 9.185 1.00 0.00 H new ATOM 0 HB3 HIS A 3 11.319 0.427 8.240 1.00 0.00 H new ATOM 0 HD2 HIS A 3 11.791 -3.247 9.743 1.00 0.00 H new ATOM 0 HE1 HIS A 3 7.666 -2.443 9.333 1.00 0.00 H new ATOM 0 HE2 HIS A 3 9.361 -4.167 10.183 1.00 0.00 H new ATOM 60 N HIS A 4 13.316 0.981 6.187 1.00 0.00 N ATOM 61 CA HIS A 4 13.388 2.068 5.168 1.00 0.00 C ATOM 62 C HIS A 4 13.508 1.461 3.768 1.00 0.00 C ATOM 63 O HIS A 4 12.531 1.289 3.068 1.00 0.00 O ATOM 64 CB HIS A 4 14.652 2.858 5.516 1.00 0.00 C ATOM 65 CG HIS A 4 14.383 3.783 6.673 1.00 0.00 C ATOM 66 ND1 HIS A 4 13.099 4.140 7.062 1.00 0.00 N ATOM 67 CD2 HIS A 4 15.229 4.438 7.534 1.00 0.00 C ATOM 68 CE1 HIS A 4 13.212 4.974 8.113 1.00 0.00 C ATOM 69 NE2 HIS A 4 14.488 5.188 8.442 1.00 0.00 N ATOM 0 H HIS A 4 13.984 1.060 6.954 1.00 0.00 H new ATOM 0 HA HIS A 4 12.500 2.700 5.172 1.00 0.00 H new ATOM 0 HB2 HIS A 4 15.460 2.172 5.769 1.00 0.00 H new ATOM 0 HB3 HIS A 4 14.981 3.433 4.650 1.00 0.00 H new ATOM 0 HD2 HIS A 4 16.307 4.380 7.510 1.00 0.00 H new ATOM 0 HE1 HIS A 4 12.372 5.416 8.628 1.00 0.00 H new ATOM 0 HE2 HIS A 4 14.843 5.775 9.197 1.00 0.00 H new ATOM 77 N ILE A 5 14.703 1.134 3.361 1.00 0.00 N ATOM 78 CA ILE A 5 14.906 0.535 2.016 1.00 0.00 C ATOM 79 C ILE A 5 13.799 -0.475 1.699 1.00 0.00 C ATOM 80 O ILE A 5 13.386 -0.622 0.567 1.00 0.00 O ATOM 81 CB ILE A 5 16.261 -0.166 2.113 1.00 0.00 C ATOM 82 CG1 ILE A 5 16.186 -1.331 3.111 1.00 0.00 C ATOM 83 CG2 ILE A 5 17.322 0.833 2.574 1.00 0.00 C ATOM 84 CD1 ILE A 5 16.060 -0.813 4.547 1.00 0.00 C ATOM 0 H ILE A 5 15.554 1.258 3.909 1.00 0.00 H new ATOM 0 HA ILE A 5 14.878 1.281 1.222 1.00 0.00 H new ATOM 0 HB ILE A 5 16.528 -0.557 1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.332 -1.965 2.873 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.078 -1.951 3.021 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.288 0.332 2.643 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.388 1.651 1.857 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.048 1.229 3.552 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.009 -1.657 5.235 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.927 -0.199 4.790 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.154 -0.214 4.639 1.00 0.00 H new ATOM 96 N PHE A 6 13.328 -1.180 2.689 1.00 0.00 N ATOM 97 CA PHE A 6 12.261 -2.190 2.445 1.00 0.00 C ATOM 98 C PHE A 6 10.925 -1.510 2.142 1.00 0.00 C ATOM 99 O PHE A 6 10.858 -0.325 1.885 1.00 0.00 O ATOM 100 CB PHE A 6 12.167 -2.981 3.746 1.00 0.00 C ATOM 101 CG PHE A 6 12.449 -4.434 3.469 1.00 0.00 C ATOM 102 CD1 PHE A 6 13.747 -4.843 3.138 1.00 0.00 C ATOM 103 CD2 PHE A 6 11.415 -5.374 3.545 1.00 0.00 C ATOM 104 CE1 PHE A 6 14.010 -6.194 2.883 1.00 0.00 C ATOM 105 CE2 PHE A 6 11.678 -6.725 3.290 1.00 0.00 C ATOM 106 CZ PHE A 6 12.976 -7.135 2.960 1.00 0.00 C ATOM 0 H PHE A 6 13.636 -1.100 3.658 1.00 0.00 H new ATOM 0 HA PHE A 6 12.490 -2.823 1.588 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.880 -2.593 4.473 1.00 0.00 H new ATOM 0 HB3 PHE A 6 11.174 -2.868 4.182 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.544 -4.117 3.080 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.415 -5.057 3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 6 15.010 -6.511 2.627 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.880 -7.451 3.348 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.179 -8.178 2.765 1.00 0.00 H new ATOM 116 N ARG A 7 9.859 -2.263 2.170 1.00 0.00 N ATOM 117 CA ARG A 7 8.519 -1.678 1.887 1.00 0.00 C ATOM 118 C ARG A 7 8.209 -0.557 2.883 1.00 0.00 C ATOM 119 O ARG A 7 9.069 -0.141 3.633 1.00 0.00 O ATOM 120 CB ARG A 7 7.542 -2.841 2.063 1.00 0.00 C ATOM 121 CG ARG A 7 7.804 -3.531 3.403 1.00 0.00 C ATOM 122 CD ARG A 7 6.531 -3.493 4.251 1.00 0.00 C ATOM 123 NE ARG A 7 6.578 -4.737 5.070 1.00 0.00 N ATOM 124 CZ ARG A 7 7.120 -4.716 6.257 1.00 0.00 C ATOM 125 NH1 ARG A 7 8.396 -4.475 6.388 1.00 0.00 N ATOM 126 NH2 ARG A 7 6.387 -4.937 7.315 1.00 0.00 N ATOM 0 H ARG A 7 9.859 -3.262 2.378 1.00 0.00 H new ATOM 0 HA ARG A 7 8.458 -1.239 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.516 -2.476 2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.658 -3.554 1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.114 -4.563 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.619 -3.033 3.928 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.504 -2.605 4.883 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.640 -3.466 3.624 1.00 0.00 H new ATOM 0 HE ARG A 7 6.187 -5.605 4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.970 -4.303 5.563 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.819 -4.459 7.316 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.390 -5.126 7.214 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.812 -4.920 8.242 1.00 0.00 H new ATOM 140 N PRO A 8 6.982 -0.105 2.858 1.00 0.00 N ATOM 141 CA PRO A 8 6.606 0.983 3.797 1.00 0.00 C ATOM 142 C PRO A 8 5.510 0.510 4.756 1.00 0.00 C ATOM 143 O PRO A 8 4.818 -0.456 4.499 1.00 0.00 O ATOM 144 CB PRO A 8 6.085 2.092 2.891 1.00 0.00 C ATOM 145 CG PRO A 8 5.620 1.398 1.653 1.00 0.00 C ATOM 146 CD PRO A 8 6.435 0.139 1.514 1.00 0.00 C ATOM 0 HA PRO A 8 7.440 1.308 4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.270 2.639 3.366 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.867 2.817 2.666 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.558 1.163 1.720 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.750 2.039 0.781 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.819 -0.696 1.180 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.231 0.262 0.779 1.00 0.00 H new ATOM 154 N ILE A 9 5.346 1.186 5.860 1.00 0.00 N ATOM 155 CA ILE A 9 4.296 0.782 6.839 1.00 0.00 C ATOM 156 C ILE A 9 2.926 1.300 6.388 1.00 0.00 C ATOM 157 O ILE A 9 2.269 2.039 7.095 1.00 0.00 O ATOM 158 CB ILE A 9 4.709 1.436 8.158 1.00 0.00 C ATOM 159 CG1 ILE A 9 6.200 1.189 8.406 1.00 0.00 C ATOM 160 CG2 ILE A 9 3.898 0.830 9.306 1.00 0.00 C ATOM 161 CD1 ILE A 9 6.991 2.451 8.056 1.00 0.00 C ATOM 0 H ILE A 9 5.895 2.003 6.127 1.00 0.00 H new ATOM 0 HA ILE A 9 4.212 -0.301 6.931 1.00 0.00 H new ATOM 0 HB ILE A 9 4.520 2.508 8.104 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.366 0.920 9.449 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.546 0.351 7.802 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.193 1.297 10.246 1.00 0.00 H new ATOM 0 HG22 ILE A 9 2.836 1.003 9.132 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.087 -0.242 9.358 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.052 2.276 8.232 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.834 2.700 7.006 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.651 3.278 8.680 1.00 0.00 H new ATOM 173 N VAL A 10 2.493 0.920 5.218 1.00 0.00 N ATOM 174 CA VAL A 10 1.168 1.393 4.723 1.00 0.00 C ATOM 175 C VAL A 10 0.038 0.697 5.485 1.00 0.00 C ATOM 176 O VAL A 10 0.145 -0.455 5.860 1.00 0.00 O ATOM 177 CB VAL A 10 1.132 0.995 3.250 1.00 0.00 C ATOM 178 CG1 VAL A 10 1.180 -0.529 3.136 1.00 0.00 C ATOM 179 CG2 VAL A 10 -0.160 1.513 2.617 1.00 0.00 C ATOM 0 H VAL A 10 2.999 0.303 4.583 1.00 0.00 H new ATOM 0 HA VAL A 10 1.037 2.466 4.864 1.00 0.00 H new ATOM 0 HB VAL A 10 1.989 1.426 2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.154 -0.816 2.085 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.099 -0.899 3.591 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.321 -0.960 3.651 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.188 1.230 1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.017 1.080 3.133 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.197 2.599 2.702 1.00 0.00 H new ATOM 189 N HIS A 11 -1.047 1.385 5.718 1.00 0.00 N ATOM 190 CA HIS A 11 -2.177 0.758 6.458 1.00 0.00 C ATOM 191 C HIS A 11 -2.790 -0.376 5.633 1.00 0.00 C ATOM 192 O HIS A 11 -2.162 -1.393 5.419 1.00 0.00 O ATOM 193 CB HIS A 11 -3.182 1.887 6.689 1.00 0.00 C ATOM 194 CG HIS A 11 -4.242 1.422 7.649 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.785 2.256 8.614 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.865 0.209 7.809 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.691 1.541 9.306 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.780 0.286 8.855 1.00 0.00 N ATOM 0 H HIS A 11 -1.199 2.351 5.428 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.859 0.312 7.400 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.674 2.765 7.088 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.636 2.184 5.744 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.674 -0.671 7.213 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.275 1.933 10.126 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.388 -0.456 9.203 1.00 0.00 H new ATOM 206 N VAL A 12 -4.005 -0.234 5.168 1.00 0.00 N ATOM 207 CA VAL A 12 -4.602 -1.340 4.374 1.00 0.00 C ATOM 208 C VAL A 12 -3.606 -1.820 3.328 1.00 0.00 C ATOM 209 O VAL A 12 -3.670 -2.946 2.879 1.00 0.00 O ATOM 210 CB VAL A 12 -5.858 -0.789 3.715 1.00 0.00 C ATOM 211 CG1 VAL A 12 -7.017 -0.899 4.700 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.651 0.676 3.313 1.00 0.00 C ATOM 0 H VAL A 12 -4.597 0.585 5.302 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.851 -2.193 5.006 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.079 -1.363 2.815 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.924 -0.507 4.240 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.169 -1.945 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.788 -0.324 5.597 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.558 1.056 2.843 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.426 1.268 4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.821 0.747 2.610 1.00 0.00 H new ATOM 222 N GLY A 13 -2.663 -0.994 2.954 1.00 0.00 N ATOM 223 CA GLY A 13 -1.649 -1.455 1.965 1.00 0.00 C ATOM 224 C GLY A 13 -1.189 -2.834 2.425 1.00 0.00 C ATOM 225 O GLY A 13 -1.003 -3.747 1.640 1.00 0.00 O ATOM 0 H GLY A 13 -2.553 -0.036 3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.078 -1.503 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.809 -0.762 1.919 1.00 0.00 H new ATOM 229 N LYS A 14 -1.066 -3.000 3.717 1.00 0.00 N ATOM 230 CA LYS A 14 -0.684 -4.326 4.265 1.00 0.00 C ATOM 231 C LYS A 14 -1.936 -5.208 4.307 1.00 0.00 C ATOM 232 O LYS A 14 -1.872 -6.407 4.121 1.00 0.00 O ATOM 233 CB LYS A 14 -0.165 -4.045 5.675 1.00 0.00 C ATOM 234 CG LYS A 14 1.319 -3.675 5.610 1.00 0.00 C ATOM 235 CD LYS A 14 1.933 -3.760 7.009 1.00 0.00 C ATOM 236 CE LYS A 14 2.987 -2.663 7.171 1.00 0.00 C ATOM 237 NZ LYS A 14 3.880 -2.813 5.989 1.00 0.00 N ATOM 0 H LYS A 14 -1.215 -2.270 4.414 1.00 0.00 H new ATOM 0 HA LYS A 14 0.070 -4.840 3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.733 -3.233 6.128 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.304 -4.922 6.307 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.842 -4.348 4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.435 -2.667 5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.157 -3.648 7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.386 -4.740 7.160 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.528 -1.675 7.197 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.541 -2.782 8.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.863 -2.619 6.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.810 -3.784 5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.592 -2.141 5.249 1.00 0.00 H new ATOM 251 N THR A 15 -3.082 -4.612 4.539 1.00 0.00 N ATOM 252 CA THR A 15 -4.343 -5.407 4.577 1.00 0.00 C ATOM 253 C THR A 15 -4.467 -6.239 3.299 1.00 0.00 C ATOM 254 O THR A 15 -4.190 -7.422 3.286 1.00 0.00 O ATOM 255 CB THR A 15 -5.483 -4.391 4.658 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.553 -3.866 5.977 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.800 -5.089 4.316 1.00 0.00 C ATOM 0 H THR A 15 -3.195 -3.612 4.703 1.00 0.00 H new ATOM 0 HA THR A 15 -4.363 -6.093 5.424 1.00 0.00 H new ATOM 0 HB THR A 15 -5.305 -3.578 3.954 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.479 -3.621 6.183 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.618 -4.370 4.372 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.744 -5.497 3.307 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.978 -5.897 5.025 1.00 0.00 H new ATOM 265 N ILE A 16 -4.877 -5.625 2.220 1.00 0.00 N ATOM 266 CA ILE A 16 -5.009 -6.383 0.946 1.00 0.00 C ATOM 267 C ILE A 16 -3.776 -7.266 0.751 1.00 0.00 C ATOM 268 O ILE A 16 -3.831 -8.288 0.100 1.00 0.00 O ATOM 269 CB ILE A 16 -5.098 -5.319 -0.150 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.752 -4.609 -0.287 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.176 -4.295 0.213 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.159 -4.898 -1.668 1.00 0.00 C ATOM 0 H ILE A 16 -5.124 -4.637 2.168 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.881 -7.037 0.933 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.355 -5.798 -1.095 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.880 -3.535 -0.152 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.069 -4.949 0.492 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.237 -3.538 -0.569 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.138 -4.798 0.308 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.921 -3.818 1.160 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.199 -4.391 -1.765 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.016 -5.972 -1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.839 -4.537 -2.439 1.00 0.00 H new ATOM 284 N HIS A 17 -2.667 -6.886 1.330 1.00 0.00 N ATOM 285 CA HIS A 17 -1.436 -7.707 1.197 1.00 0.00 C ATOM 286 C HIS A 17 -1.513 -8.881 2.163 1.00 0.00 C ATOM 287 O HIS A 17 -1.038 -9.962 1.882 1.00 0.00 O ATOM 288 CB HIS A 17 -0.289 -6.771 1.578 1.00 0.00 C ATOM 289 CG HIS A 17 0.984 -7.561 1.717 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.165 -7.169 1.104 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.281 -8.719 2.394 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.107 -8.076 1.422 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.621 -9.042 2.205 1.00 0.00 N ATOM 0 H HIS A 17 -2.565 -6.040 1.890 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.303 -8.113 0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.168 -5.999 0.818 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.517 -6.263 2.515 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.580 -9.292 2.984 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.132 -8.028 1.085 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.124 -9.845 2.583 1.00 0.00 H new ATOM 301 N ARG A 18 -2.108 -8.681 3.302 1.00 0.00 N ATOM 302 CA ARG A 18 -2.205 -9.794 4.279 1.00 0.00 C ATOM 303 C ARG A 18 -3.157 -10.867 3.762 1.00 0.00 C ATOM 304 O ARG A 18 -3.160 -11.986 4.235 1.00 0.00 O ATOM 305 CB ARG A 18 -2.760 -9.165 5.553 1.00 0.00 C ATOM 306 CG ARG A 18 -2.914 -10.253 6.611 1.00 0.00 C ATOM 307 CD ARG A 18 -4.286 -10.922 6.461 1.00 0.00 C ATOM 308 NE ARG A 18 -4.018 -12.380 6.599 1.00 0.00 N ATOM 309 CZ ARG A 18 -4.980 -13.190 6.953 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.223 -12.804 6.863 1.00 0.00 N ATOM 311 NH2 ARG A 18 -4.696 -14.384 7.397 1.00 0.00 N ATOM 0 H ARG A 18 -2.529 -7.800 3.597 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.241 -10.273 4.448 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.090 -8.383 5.911 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.722 -8.694 5.353 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.122 -10.994 6.503 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.814 -9.823 7.608 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.981 -10.574 7.225 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.734 -10.692 5.494 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.084 -12.746 6.417 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.443 -11.870 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.975 -13.436 7.139 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.724 -14.684 7.467 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.446 -15.017 7.674 1.00 0.00 H new ATOM 325 N LEU A 19 -3.972 -10.539 2.798 1.00 0.00 N ATOM 326 CA LEU A 19 -4.922 -11.559 2.271 1.00 0.00 C ATOM 327 C LEU A 19 -4.293 -12.316 1.108 1.00 0.00 C ATOM 328 O LEU A 19 -4.488 -13.506 0.949 1.00 0.00 O ATOM 329 CB LEU A 19 -6.144 -10.770 1.812 1.00 0.00 C ATOM 330 CG LEU A 19 -6.888 -10.232 3.033 1.00 0.00 C ATOM 331 CD1 LEU A 19 -6.739 -8.712 3.084 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.370 -10.597 2.927 1.00 0.00 C ATOM 0 H LEU A 19 -4.022 -9.621 2.357 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.185 -12.304 3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.838 -9.946 1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.803 -11.408 1.223 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.471 -10.670 3.940 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.268 -8.323 3.954 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.683 -8.452 3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.159 -8.275 2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.902 -10.214 3.798 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.789 -10.157 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.476 -11.681 2.885 1.00 0.00 H new ATOM 344 N VAL A 20 -3.528 -11.646 0.301 1.00 0.00 N ATOM 345 CA VAL A 20 -2.874 -12.349 -0.840 1.00 0.00 C ATOM 346 C VAL A 20 -1.906 -13.381 -0.282 1.00 0.00 C ATOM 347 O VAL A 20 -1.697 -14.437 -0.847 1.00 0.00 O ATOM 348 CB VAL A 20 -2.098 -11.279 -1.632 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.850 -9.960 -1.607 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.718 -11.058 -1.006 1.00 0.00 C ATOM 0 H VAL A 20 -3.325 -10.649 0.377 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.599 -12.853 -1.479 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.991 -11.627 -2.659 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.292 -9.212 -2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.834 -10.093 -2.057 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.965 -9.626 -0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.178 -10.300 -1.574 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.835 -10.724 0.025 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.157 -11.992 -1.023 1.00 0.00 H new ATOM 360 N THR A 21 -1.297 -13.059 0.823 1.00 0.00 N ATOM 361 CA THR A 21 -0.321 -13.989 1.423 1.00 0.00 C ATOM 362 C THR A 21 -1.021 -14.958 2.378 1.00 0.00 C ATOM 363 O THR A 21 -0.858 -16.158 2.294 1.00 0.00 O ATOM 364 CB THR A 21 0.663 -13.094 2.181 1.00 0.00 C ATOM 365 OG1 THR A 21 1.295 -12.210 1.266 1.00 0.00 O ATOM 366 CG2 THR A 21 1.720 -13.957 2.872 1.00 0.00 C ATOM 0 H THR A 21 -1.438 -12.187 1.334 1.00 0.00 H new ATOM 0 HA THR A 21 0.180 -14.601 0.673 1.00 0.00 H new ATOM 0 HB THR A 21 0.124 -12.518 2.933 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.924 -11.635 1.749 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.418 -13.316 3.410 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.234 -14.634 3.574 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.262 -14.537 2.125 1.00 0.00 H new ATOM 374 N GLY A 22 -1.799 -14.440 3.286 1.00 0.00 N ATOM 375 CA GLY A 22 -2.514 -15.322 4.252 1.00 0.00 C ATOM 376 C GLY A 22 -3.920 -15.618 3.731 1.00 0.00 C ATOM 377 O GLY A 22 -4.143 -16.730 3.280 1.00 0.00 O ATOM 378 OXT GLY A 22 -4.753 -14.727 3.793 1.00 0.00 O ATOM 0 H GLY A 22 -1.972 -13.441 3.402 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.962 -16.252 4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.571 -14.839 5.228 1.00 0.00 H new TER 382 GLY A 22