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= -4.47! C(o=-3.5!,f=-1.4!) USER MOD Set 1.2: A 21 THR OG1 : rot 100:sc= 0.945 USER MOD Single : A 1 PHE N :NH3+ -175:sc= -0.128 (180deg=-0.136) USER MOD Single : A 3 HIS : no HD1:sc= -0.708 K(o=-0.71,f=-0.013) USER MOD Single : A 4 HIS : no HD1:sc= -0.275 K(o=-0.28,f=-1.2) USER MOD Single : A 11 HIS : no HE2:sc= -11.5! C(o=-12!,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.61! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -3.926 11.783 11.742 1.00 0.00 N ATOM 2 CA PHE A 1 -4.389 12.596 10.582 1.00 0.00 C ATOM 3 C PHE A 1 -3.223 12.877 9.631 1.00 0.00 C ATOM 4 O PHE A 1 -3.366 13.570 8.644 1.00 0.00 O ATOM 5 CB PHE A 1 -4.907 13.899 11.193 1.00 0.00 C ATOM 6 CG PHE A 1 -5.718 14.652 10.166 1.00 0.00 C ATOM 7 CD1 PHE A 1 -6.927 14.120 9.702 1.00 0.00 C ATOM 8 CD2 PHE A 1 -5.260 15.881 9.677 1.00 0.00 C ATOM 9 CE1 PHE A 1 -7.677 14.818 8.748 1.00 0.00 C ATOM 10 CE2 PHE A 1 -6.010 16.579 8.723 1.00 0.00 C ATOM 11 CZ PHE A 1 -7.219 16.047 8.259 1.00 0.00 C ATOM 0 H1 PHE A 1 -4.742 11.528 12.335 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.464 10.917 11.397 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.248 12.336 12.305 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.156 12.084 10.000 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -5.520 13.684 12.068 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.071 14.511 11.532 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -7.281 13.172 10.080 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.328 16.291 10.036 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -8.609 14.408 8.389 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -5.656 17.527 8.345 1.00 0.00 H new ATOM 0 HZ PHE A 1 -7.799 16.585 7.523 1.00 0.00 H new ATOM 23 N PHE A 2 -2.067 12.343 9.921 1.00 0.00 N ATOM 24 CA PHE A 2 -0.892 12.578 9.033 1.00 0.00 C ATOM 25 C PHE A 2 -0.993 11.709 7.777 1.00 0.00 C ATOM 26 O PHE A 2 -0.109 11.701 6.943 1.00 0.00 O ATOM 27 CB PHE A 2 0.322 12.171 9.869 1.00 0.00 C ATOM 28 CG PHE A 2 1.224 13.366 10.065 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.455 14.250 9.004 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.828 13.589 11.308 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.292 15.358 9.187 1.00 0.00 C ATOM 32 CE2 PHE A 2 2.665 14.697 11.489 1.00 0.00 C ATOM 33 CZ PHE A 2 2.897 15.581 10.429 1.00 0.00 C ATOM 0 H PHE A 2 -1.886 11.754 10.734 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.829 13.613 8.697 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.002 11.785 10.835 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.867 11.369 9.371 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.988 14.078 8.045 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.649 12.907 12.126 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.471 16.041 8.369 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.132 14.870 12.447 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.543 16.435 10.570 1.00 0.00 H new ATOM 43 N HIS A 3 -2.062 10.975 7.636 1.00 0.00 N ATOM 44 CA HIS A 3 -2.217 10.105 6.435 1.00 0.00 C ATOM 45 C HIS A 3 -3.125 10.780 5.403 1.00 0.00 C ATOM 46 O HIS A 3 -3.212 10.355 4.268 1.00 0.00 O ATOM 47 CB HIS A 3 -2.864 8.822 6.959 1.00 0.00 C ATOM 48 CG HIS A 3 -1.791 7.866 7.403 1.00 0.00 C ATOM 49 ND1 HIS A 3 -1.574 7.569 8.739 1.00 0.00 N ATOM 50 CD2 HIS A 3 -0.869 7.131 6.701 1.00 0.00 C ATOM 51 CE1 HIS A 3 -0.557 6.691 8.800 1.00 0.00 C ATOM 52 NE2 HIS A 3 -0.090 6.390 7.585 1.00 0.00 N ATOM 0 H HIS A 3 -2.835 10.940 8.300 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.265 9.912 5.940 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.529 9.051 7.791 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.474 8.365 6.180 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.764 7.128 5.626 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.166 6.280 9.719 1.00 0.00 H new ATOM 0 HE2 HIS A 3 0.673 5.754 7.355 1.00 0.00 H new ATOM 60 N HIS A 4 -3.801 11.829 5.788 1.00 0.00 N ATOM 61 CA HIS A 4 -4.701 12.526 4.826 1.00 0.00 C ATOM 62 C HIS A 4 -3.925 13.587 4.044 1.00 0.00 C ATOM 63 O HIS A 4 -4.165 13.811 2.874 1.00 0.00 O ATOM 64 CB HIS A 4 -5.778 13.179 5.694 1.00 0.00 C ATOM 65 CG HIS A 4 -6.776 12.137 6.117 1.00 0.00 C ATOM 66 ND1 HIS A 4 -6.486 10.782 6.095 1.00 0.00 N ATOM 67 CD2 HIS A 4 -8.067 12.236 6.575 1.00 0.00 C ATOM 68 CE1 HIS A 4 -7.577 10.126 6.528 1.00 0.00 C ATOM 69 NE2 HIS A 4 -8.571 10.965 6.834 1.00 0.00 N ATOM 0 H HIS A 4 -3.769 12.232 6.724 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.127 11.843 4.092 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.324 13.641 6.571 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.277 13.973 5.138 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.609 13.160 6.713 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.642 9.052 6.618 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.499 10.725 7.182 1.00 0.00 H new ATOM 77 N ILE A 5 -2.993 14.238 4.680 1.00 0.00 N ATOM 78 CA ILE A 5 -2.197 15.284 3.976 1.00 0.00 C ATOM 79 C ILE A 5 -1.382 14.652 2.845 1.00 0.00 C ATOM 80 O ILE A 5 -1.185 15.243 1.802 1.00 0.00 O ATOM 81 CB ILE A 5 -1.275 15.864 5.046 1.00 0.00 C ATOM 82 CG1 ILE A 5 -0.437 14.740 5.661 1.00 0.00 C ATOM 83 CG2 ILE A 5 -2.113 16.530 6.138 1.00 0.00 C ATOM 84 CD1 ILE A 5 0.906 14.648 4.934 1.00 0.00 C ATOM 0 H ILE A 5 -2.747 14.092 5.659 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.826 16.051 3.523 1.00 0.00 H new ATOM 0 HB ILE A 5 -0.615 16.604 4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.276 14.931 6.722 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.969 13.792 5.585 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.454 16.944 6.901 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.710 17.331 5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.774 15.791 6.591 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.503 13.848 5.372 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.735 14.437 3.878 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.439 15.594 5.033 1.00 0.00 H new ATOM 96 N PHE A 6 -0.907 13.453 3.044 1.00 0.00 N ATOM 97 CA PHE A 6 -0.107 12.781 1.982 1.00 0.00 C ATOM 98 C PHE A 6 -0.867 11.565 1.442 1.00 0.00 C ATOM 99 O PHE A 6 -2.073 11.475 1.563 1.00 0.00 O ATOM 100 CB PHE A 6 1.185 12.350 2.676 1.00 0.00 C ATOM 101 CG PHE A 6 2.366 12.995 1.991 1.00 0.00 C ATOM 102 CD1 PHE A 6 2.684 12.652 0.672 1.00 0.00 C ATOM 103 CD2 PHE A 6 3.143 13.938 2.676 1.00 0.00 C ATOM 104 CE1 PHE A 6 3.778 13.249 0.037 1.00 0.00 C ATOM 105 CE2 PHE A 6 4.238 14.536 2.041 1.00 0.00 C ATOM 106 CZ PHE A 6 4.555 14.192 0.722 1.00 0.00 C ATOM 0 H PHE A 6 -1.039 12.910 3.897 1.00 0.00 H new ATOM 0 HA PHE A 6 0.089 13.433 1.131 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.159 12.638 3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.282 11.265 2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.084 11.926 0.144 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.897 14.204 3.694 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.023 12.983 -0.981 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.838 15.263 2.569 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.399 14.654 0.232 1.00 0.00 H new ATOM 116 N ARG A 7 -0.178 10.628 0.847 1.00 0.00 N ATOM 117 CA ARG A 7 -0.876 9.426 0.302 1.00 0.00 C ATOM 118 C ARG A 7 -0.046 8.150 0.521 1.00 0.00 C ATOM 119 O ARG A 7 0.436 7.560 -0.425 1.00 0.00 O ATOM 120 CB ARG A 7 -1.035 9.705 -1.194 1.00 0.00 C ATOM 121 CG ARG A 7 0.255 10.315 -1.746 1.00 0.00 C ATOM 122 CD ARG A 7 0.188 11.840 -1.631 1.00 0.00 C ATOM 123 NE ARG A 7 1.247 12.341 -2.549 1.00 0.00 N ATOM 124 CZ ARG A 7 1.401 13.624 -2.732 1.00 0.00 C ATOM 125 NH1 ARG A 7 1.482 14.425 -1.705 1.00 0.00 N ATOM 126 NH2 ARG A 7 1.472 14.107 -3.942 1.00 0.00 N ATOM 0 H ARG A 7 0.833 10.642 0.715 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.831 9.259 0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.267 8.781 -1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.870 10.385 -1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.115 9.935 -1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.391 10.024 -2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.794 12.215 -1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.366 12.167 -0.607 1.00 0.00 H new ATOM 0 HE ARG A 7 1.853 11.681 -3.036 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.425 14.048 -0.759 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.602 15.428 -1.848 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.407 13.482 -4.745 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.592 15.110 -4.085 1.00 0.00 H new ATOM 140 N PRO A 8 0.075 7.752 1.764 1.00 0.00 N ATOM 141 CA PRO A 8 0.845 6.505 2.047 1.00 0.00 C ATOM 142 C PRO A 8 -0.080 5.427 2.618 1.00 0.00 C ATOM 143 O PRO A 8 -0.091 5.173 3.806 1.00 0.00 O ATOM 144 CB PRO A 8 1.878 6.933 3.088 1.00 0.00 C ATOM 145 CG PRO A 8 1.269 8.121 3.741 1.00 0.00 C ATOM 146 CD PRO A 8 0.512 8.835 2.660 1.00 0.00 C ATOM 0 HA PRO A 8 1.303 6.080 1.154 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.070 6.138 3.808 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.833 7.180 2.623 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.605 7.824 4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.034 8.765 4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.337 9.387 3.064 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.142 9.556 2.139 1.00 0.00 H new ATOM 154 N ILE A 9 -0.855 4.790 1.784 1.00 0.00 N ATOM 155 CA ILE A 9 -1.776 3.730 2.285 1.00 0.00 C ATOM 156 C ILE A 9 -0.970 2.542 2.819 1.00 0.00 C ATOM 157 O ILE A 9 -1.032 1.449 2.289 1.00 0.00 O ATOM 158 CB ILE A 9 -2.603 3.315 1.068 1.00 0.00 C ATOM 159 CG1 ILE A 9 -3.599 4.426 0.727 1.00 0.00 C ATOM 160 CG2 ILE A 9 -3.366 2.028 1.383 1.00 0.00 C ATOM 161 CD1 ILE A 9 -2.995 5.346 -0.335 1.00 0.00 C ATOM 0 H ILE A 9 -0.891 4.957 0.778 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.405 4.081 3.103 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.940 3.146 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.531 3.994 0.361 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.843 4.998 1.622 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.955 1.733 0.515 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.658 1.236 1.627 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.029 2.197 2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.705 6.137 -0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.075 5.788 0.047 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.774 4.769 -1.233 1.00 0.00 H new ATOM 173 N VAL A 10 -0.216 2.747 3.862 1.00 0.00 N ATOM 174 CA VAL A 10 0.593 1.629 4.429 1.00 0.00 C ATOM 175 C VAL A 10 -0.284 0.729 5.304 1.00 0.00 C ATOM 176 O VAL A 10 -0.151 -0.478 5.298 1.00 0.00 O ATOM 177 CB VAL A 10 1.674 2.308 5.269 1.00 0.00 C ATOM 178 CG1 VAL A 10 1.027 3.003 6.468 1.00 0.00 C ATOM 179 CG2 VAL A 10 2.668 1.257 5.766 1.00 0.00 C ATOM 0 H VAL A 10 -0.124 3.639 4.347 1.00 0.00 H new ATOM 0 HA VAL A 10 1.020 0.994 3.653 1.00 0.00 H new ATOM 0 HB VAL A 10 2.197 3.045 4.660 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.798 3.487 7.067 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.318 3.752 6.115 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.504 2.266 7.077 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.439 1.741 6.365 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.144 0.520 6.375 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.130 0.760 4.913 1.00 0.00 H new ATOM 189 N HIS A 11 -1.180 1.307 6.058 1.00 0.00 N ATOM 190 CA HIS A 11 -2.065 0.482 6.933 1.00 0.00 C ATOM 191 C HIS A 11 -2.690 -0.661 6.128 1.00 0.00 C ATOM 192 O HIS A 11 -2.060 -1.675 5.898 1.00 0.00 O ATOM 193 CB HIS A 11 -3.132 1.447 7.472 1.00 0.00 C ATOM 194 CG HIS A 11 -3.591 2.335 6.356 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.318 3.497 6.560 1.00 0.00 N ATOM 196 CD2 HIS A 11 -3.427 2.221 5.009 1.00 0.00 C ATOM 197 CE1 HIS A 11 -4.563 4.033 5.350 1.00 0.00 C ATOM 198 NE2 HIS A 11 -4.041 3.293 4.366 1.00 0.00 N ATOM 0 H HIS A 11 -1.338 2.314 6.107 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.517 0.015 7.751 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -3.974 0.888 7.880 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.723 2.045 8.286 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -4.613 3.876 7.460 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.900 1.419 4.513 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.114 4.949 5.193 1.00 0.00 H new ATOM 206 N VAL A 12 -3.913 -0.527 5.695 1.00 0.00 N ATOM 207 CA VAL A 12 -4.523 -1.634 4.915 1.00 0.00 C ATOM 208 C VAL A 12 -3.558 -2.100 3.832 1.00 0.00 C ATOM 209 O VAL A 12 -3.645 -3.214 3.359 1.00 0.00 O ATOM 210 CB VAL A 12 -5.804 -1.081 4.306 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.908 -1.162 5.353 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.601 0.374 3.875 1.00 0.00 C ATOM 0 H VAL A 12 -4.507 0.289 5.845 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.741 -2.497 5.545 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.076 -1.664 3.426 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.835 -0.770 4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.054 -2.201 5.648 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.626 -0.573 6.226 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.525 0.757 3.441 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.330 0.976 4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.803 0.426 3.134 1.00 0.00 H new ATOM 222 N GLY A 13 -2.617 -1.270 3.447 1.00 0.00 N ATOM 223 CA GLY A 13 -1.631 -1.710 2.419 1.00 0.00 C ATOM 224 C GLY A 13 -1.190 -3.118 2.801 1.00 0.00 C ATOM 225 O GLY A 13 -1.052 -3.995 1.972 1.00 0.00 O ATOM 0 H GLY A 13 -2.493 -0.320 3.797 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.080 -1.702 1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.777 -1.033 2.388 1.00 0.00 H new ATOM 229 N LYS A 14 -1.024 -3.343 4.078 1.00 0.00 N ATOM 230 CA LYS A 14 -0.655 -4.699 4.559 1.00 0.00 C ATOM 231 C LYS A 14 -1.924 -5.548 4.631 1.00 0.00 C ATOM 232 O LYS A 14 -1.906 -6.738 4.390 1.00 0.00 O ATOM 233 CB LYS A 14 -0.063 -4.486 5.953 1.00 0.00 C ATOM 234 CG LYS A 14 1.446 -4.271 5.839 1.00 0.00 C ATOM 235 CD LYS A 14 1.783 -2.817 6.177 1.00 0.00 C ATOM 236 CE LYS A 14 3.298 -2.665 6.325 1.00 0.00 C ATOM 237 NZ LYS A 14 3.560 -2.843 7.780 1.00 0.00 N ATOM 0 H LYS A 14 -1.130 -2.640 4.809 1.00 0.00 H new ATOM 0 HA LYS A 14 0.055 -5.209 3.908 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.529 -3.624 6.430 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.271 -5.350 6.584 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.972 -4.944 6.516 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.782 -4.508 4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.415 -2.156 5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.285 -2.523 7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.830 -3.411 5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.633 -1.687 5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.580 -2.753 7.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.046 -2.115 8.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.237 -3.786 8.078 1.00 0.00 H new ATOM 251 N THR A 15 -3.036 -4.933 4.950 1.00 0.00 N ATOM 252 CA THR A 15 -4.311 -5.702 5.020 1.00 0.00 C ATOM 253 C THR A 15 -4.511 -6.481 3.719 1.00 0.00 C ATOM 254 O THR A 15 -4.221 -7.658 3.638 1.00 0.00 O ATOM 255 CB THR A 15 -5.422 -4.667 5.188 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.412 -4.176 6.521 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.768 -5.330 4.898 1.00 0.00 C ATOM 0 H THR A 15 -3.114 -3.939 5.163 1.00 0.00 H new ATOM 0 HA THR A 15 -4.308 -6.417 5.843 1.00 0.00 H new ATOM 0 HB THR A 15 -5.264 -3.839 4.497 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.321 -3.919 6.782 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.567 -4.598 5.016 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.773 -5.712 3.877 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.925 -6.154 5.594 1.00 0.00 H new ATOM 265 N ILE A 16 -5.000 -5.830 2.698 1.00 0.00 N ATOM 266 CA ILE A 16 -5.211 -6.532 1.403 1.00 0.00 C ATOM 267 C ILE A 16 -3.976 -7.370 1.071 1.00 0.00 C ATOM 268 O ILE A 16 -4.055 -8.361 0.373 1.00 0.00 O ATOM 269 CB ILE A 16 -5.413 -5.422 0.372 1.00 0.00 C ATOM 270 CG1 ILE A 16 -4.103 -4.657 0.178 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.494 -4.458 0.862 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.575 -4.898 -1.237 1.00 0.00 C ATOM 0 H ILE A 16 -5.262 -4.844 2.706 1.00 0.00 H new ATOM 0 HA ILE A 16 -6.064 -7.210 1.425 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.721 -5.864 -0.576 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.265 -3.591 0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.367 -4.983 0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.637 -3.667 0.126 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.430 -5.000 0.999 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.187 -4.019 1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.641 -4.353 -1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.398 -5.964 -1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.309 -4.550 -1.964 1.00 0.00 H new ATOM 284 N HIS A 17 -2.837 -6.988 1.583 1.00 0.00 N ATOM 285 CA HIS A 17 -1.605 -7.772 1.316 1.00 0.00 C ATOM 286 C HIS A 17 -1.649 -9.049 2.139 1.00 0.00 C ATOM 287 O HIS A 17 -1.180 -10.089 1.720 1.00 0.00 O ATOM 288 CB HIS A 17 -0.447 -6.877 1.764 1.00 0.00 C ATOM 289 CG HIS A 17 0.825 -7.679 1.811 1.00 0.00 C ATOM 290 ND1 HIS A 17 1.997 -7.240 1.216 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.127 -8.893 2.381 1.00 0.00 C ATOM 292 CE1 HIS A 17 2.941 -8.175 1.439 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.463 -9.203 2.145 1.00 0.00 N ATOM 0 H HIS A 17 -2.710 -6.166 2.174 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.499 -8.054 0.268 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.335 -6.039 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.659 -6.456 2.747 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.432 -9.512 2.929 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.960 -8.102 1.089 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.968 -10.036 2.446 1.00 0.00 H new ATOM 301 N ARG A 18 -2.215 -8.986 3.309 1.00 0.00 N ATOM 302 CA ARG A 18 -2.286 -10.209 4.145 1.00 0.00 C ATOM 303 C ARG A 18 -3.210 -11.225 3.480 1.00 0.00 C ATOM 304 O ARG A 18 -3.159 -12.406 3.759 1.00 0.00 O ATOM 305 CB ARG A 18 -2.862 -9.747 5.481 1.00 0.00 C ATOM 306 CG ARG A 18 -3.073 -10.964 6.374 1.00 0.00 C ATOM 307 CD ARG A 18 -4.495 -11.496 6.177 1.00 0.00 C ATOM 308 NE ARG A 18 -4.778 -12.302 7.395 1.00 0.00 N ATOM 309 CZ ARG A 18 -6.006 -12.435 7.819 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.791 -13.325 7.274 1.00 0.00 N ATOM 311 NH2 ARG A 18 -6.449 -11.679 8.785 1.00 0.00 N ATOM 0 H ARG A 18 -2.628 -8.148 3.719 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.315 -10.688 4.274 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.184 -9.041 5.960 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.806 -9.226 5.324 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.346 -11.738 6.130 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.915 -10.695 7.418 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.210 -10.680 6.069 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.567 -12.105 5.276 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.013 -12.751 7.899 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.445 -13.916 6.518 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.750 -13.430 7.605 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.836 -10.983 9.210 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.408 -11.784 9.115 1.00 0.00 H new ATOM 325 N LEU A 19 -4.052 -10.771 2.594 1.00 0.00 N ATOM 326 CA LEU A 19 -4.978 -11.710 1.903 1.00 0.00 C ATOM 327 C LEU A 19 -4.269 -12.375 0.730 1.00 0.00 C ATOM 328 O LEU A 19 -4.165 -13.584 0.655 1.00 0.00 O ATOM 329 CB LEU A 19 -6.128 -10.834 1.411 1.00 0.00 C ATOM 330 CG LEU A 19 -7.341 -11.025 2.318 1.00 0.00 C ATOM 331 CD1 LEU A 19 -7.957 -9.662 2.637 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.375 -11.898 1.603 1.00 0.00 C ATOM 0 H LEU A 19 -4.139 -9.793 2.319 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.326 -12.510 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.825 -9.787 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.384 -11.095 0.384 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.033 -11.509 3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.823 -9.797 3.285 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.219 -9.039 3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.268 -9.178 1.711 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.243 -12.036 2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.684 -11.412 0.678 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.935 -12.869 1.373 1.00 0.00 H new ATOM 344 N VAL A 20 -3.777 -11.591 -0.178 1.00 0.00 N ATOM 345 CA VAL A 20 -3.059 -12.172 -1.357 1.00 0.00 C ATOM 346 C VAL A 20 -2.136 -13.282 -0.873 1.00 0.00 C ATOM 347 O VAL A 20 -2.009 -14.323 -1.486 1.00 0.00 O ATOM 348 CB VAL A 20 -2.226 -11.029 -1.982 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.935 -9.697 -1.799 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.854 -10.939 -1.303 1.00 0.00 C ATOM 0 H VAL A 20 -3.836 -10.573 -0.163 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.753 -12.587 -2.088 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.105 -11.244 -3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.337 -8.902 -2.244 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.909 -9.734 -2.286 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.068 -9.499 -0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.278 -10.130 -1.753 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.987 -10.742 -0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.321 -11.881 -1.434 1.00 0.00 H new ATOM 360 N THR A 21 -1.479 -13.046 0.226 1.00 0.00 N ATOM 361 CA THR A 21 -0.545 -14.061 0.759 1.00 0.00 C ATOM 362 C THR A 21 -1.306 -15.109 1.572 1.00 0.00 C ATOM 363 O THR A 21 -1.238 -16.292 1.301 1.00 0.00 O ATOM 364 CB THR A 21 0.423 -13.284 1.651 1.00 0.00 C ATOM 365 OG1 THR A 21 0.531 -11.948 1.179 1.00 0.00 O ATOM 366 CG2 THR A 21 1.797 -13.951 1.622 1.00 0.00 C ATOM 0 H THR A 21 -1.552 -12.190 0.776 1.00 0.00 H new ATOM 0 HA THR A 21 -0.024 -14.596 -0.034 1.00 0.00 H new ATOM 0 HB THR A 21 0.048 -13.279 2.675 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.028 -11.361 1.729 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.485 -13.395 2.259 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.712 -14.975 1.987 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.176 -13.960 0.600 1.00 0.00 H new ATOM 374 N GLY A 22 -2.029 -14.680 2.566 1.00 0.00 N ATOM 375 CA GLY A 22 -2.796 -15.645 3.403 1.00 0.00 C ATOM 376 C GLY A 22 -1.836 -16.405 4.318 1.00 0.00 C ATOM 377 O GLY A 22 -0.876 -16.960 3.808 1.00 0.00 O ATOM 378 OXT GLY A 22 -2.074 -16.419 5.515 1.00 0.00 O ATOM 0 H GLY A 22 -2.123 -13.701 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.539 -15.115 3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.338 -16.344 2.766 1.00 0.00 H new TER 382 GLY A 22