USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 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 Single : A 1 PHE N :NH3+ -166:sc= -0.799 (180deg=-1.27) USER MOD Single : A 3 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.38) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.92 K(o=-1.9,f=-3.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 92:sc= 0.791 USER MOD Single : A 17 HIS : no HD1:sc= -0.903 K(o=-0.9,f=-2.3!) USER MOD Single : A 21 THR OG1 : rot 74:sc= 0.791 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.852 12.878 -3.006 1.00 0.00 N ATOM 2 CA PHE A 1 -1.548 13.856 -1.921 1.00 0.00 C ATOM 3 C PHE A 1 -0.933 13.136 -0.718 1.00 0.00 C ATOM 4 O PHE A 1 -0.639 11.958 -0.770 1.00 0.00 O ATOM 5 CB PHE A 1 -2.900 14.463 -1.548 1.00 0.00 C ATOM 6 CG PHE A 1 -2.884 15.945 -1.832 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.813 16.731 -1.392 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.940 16.534 -2.538 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.798 18.106 -1.656 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.926 17.908 -2.803 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.854 18.694 -2.362 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.042 13.390 -3.891 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.038 12.244 -3.140 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.688 12.317 -2.744 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.832 14.615 -2.236 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.696 13.982 -2.117 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.111 14.287 -0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.998 16.277 -0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.766 15.927 -2.878 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.972 18.713 -1.315 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.741 18.362 -3.347 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.842 19.754 -2.567 1.00 0.00 H new ATOM 23 N PHE A 2 -0.738 13.835 0.367 1.00 0.00 N ATOM 24 CA PHE A 2 -0.144 13.190 1.573 1.00 0.00 C ATOM 25 C PHE A 2 -0.815 11.842 1.834 1.00 0.00 C ATOM 26 O PHE A 2 -0.180 10.806 1.822 1.00 0.00 O ATOM 27 CB PHE A 2 -0.429 14.162 2.719 1.00 0.00 C ATOM 28 CG PHE A 2 0.719 14.140 3.700 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.955 14.691 3.343 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.545 13.572 4.967 1.00 0.00 C ATOM 31 CE1 PHE A 2 3.018 14.673 4.254 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.607 13.553 5.878 1.00 0.00 C ATOM 33 CZ PHE A 2 2.844 14.104 5.522 1.00 0.00 C ATOM 0 H PHE A 2 -0.964 14.824 0.471 1.00 0.00 H new ATOM 0 HA PHE A 2 0.922 12.996 1.457 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.567 15.170 2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.356 13.885 3.222 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.089 15.130 2.365 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.410 13.148 5.242 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.972 15.098 3.979 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.473 13.114 6.855 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.664 14.090 6.225 1.00 0.00 H new ATOM 43 N HIS A 3 -2.095 11.848 2.067 1.00 0.00 N ATOM 44 CA HIS A 3 -2.814 10.569 2.328 1.00 0.00 C ATOM 45 C HIS A 3 -2.362 9.500 1.333 1.00 0.00 C ATOM 46 O HIS A 3 -1.922 8.433 1.709 1.00 0.00 O ATOM 47 CB HIS A 3 -4.294 10.897 2.128 1.00 0.00 C ATOM 48 CG HIS A 3 -5.009 10.807 3.449 1.00 0.00 C ATOM 49 ND1 HIS A 3 -4.411 11.183 4.641 1.00 0.00 N ATOM 50 CD2 HIS A 3 -6.274 10.386 3.781 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.306 10.983 5.625 1.00 0.00 C ATOM 52 NE2 HIS A 3 -6.459 10.499 5.156 1.00 0.00 N ATOM 0 H HIS A 3 -2.678 12.685 2.088 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.616 10.179 3.326 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.403 11.898 1.711 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.738 10.204 1.414 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.012 10.023 3.082 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.115 11.189 6.668 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.295 10.263 5.690 1.00 0.00 H new ATOM 60 N HIS A 4 -2.466 9.785 0.066 1.00 0.00 N ATOM 61 CA HIS A 4 -2.044 8.791 -0.964 1.00 0.00 C ATOM 62 C HIS A 4 -0.738 8.115 -0.542 1.00 0.00 C ATOM 63 O HIS A 4 -0.706 6.941 -0.231 1.00 0.00 O ATOM 64 CB HIS A 4 -1.835 9.607 -2.240 1.00 0.00 C ATOM 65 CG HIS A 4 -2.987 9.376 -3.177 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.007 8.327 -4.082 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.168 10.054 -3.363 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.164 8.401 -4.765 1.00 0.00 C ATOM 69 NE2 HIS A 4 -4.908 9.436 -4.366 1.00 0.00 N ATOM 0 H HIS A 4 -2.826 10.665 -0.304 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.782 8.001 -1.101 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.756 10.667 -1.998 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.899 9.319 -2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.475 10.932 -2.814 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.455 7.708 -5.541 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.823 9.714 -4.721 1.00 0.00 H new ATOM 77 N ILE A 5 0.336 8.850 -0.527 1.00 0.00 N ATOM 78 CA ILE A 5 1.641 8.256 -0.123 1.00 0.00 C ATOM 79 C ILE A 5 1.457 7.381 1.116 1.00 0.00 C ATOM 80 O ILE A 5 1.864 6.236 1.151 1.00 0.00 O ATOM 81 CB ILE A 5 2.537 9.452 0.195 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.547 10.409 -0.998 1.00 0.00 C ATOM 83 CG2 ILE A 5 3.961 8.967 0.472 1.00 0.00 C ATOM 84 CD1 ILE A 5 1.978 11.763 -0.570 1.00 0.00 C ATOM 0 H ILE A 5 0.368 9.838 -0.777 1.00 0.00 H new ATOM 0 HA ILE A 5 2.067 7.623 -0.901 1.00 0.00 H new ATOM 0 HB ILE A 5 2.154 9.969 1.075 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.564 10.531 -1.371 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.955 9.995 -1.815 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.599 9.821 0.699 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.954 8.284 1.321 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.346 8.449 -0.406 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.985 12.446 -1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.955 11.633 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.588 12.177 0.233 1.00 0.00 H new ATOM 96 N PHE A 6 0.843 7.916 2.131 1.00 0.00 N ATOM 97 CA PHE A 6 0.623 7.126 3.375 1.00 0.00 C ATOM 98 C PHE A 6 -0.139 5.837 3.056 1.00 0.00 C ATOM 99 O PHE A 6 -0.035 4.853 3.760 1.00 0.00 O ATOM 100 CB PHE A 6 -0.215 8.031 4.277 1.00 0.00 C ATOM 101 CG PHE A 6 0.529 8.293 5.562 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.744 7.250 6.469 1.00 0.00 C ATOM 103 CD2 PHE A 6 1.001 9.579 5.848 1.00 0.00 C ATOM 104 CE1 PHE A 6 1.430 7.491 7.663 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.689 9.821 7.043 1.00 0.00 C ATOM 106 CZ PHE A 6 1.904 8.777 7.951 1.00 0.00 C ATOM 0 H PHE A 6 0.482 8.870 2.154 1.00 0.00 H new ATOM 0 HA PHE A 6 1.561 6.833 3.848 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.427 8.972 3.769 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.175 7.561 4.490 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.380 6.258 6.247 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.835 10.384 5.148 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.594 6.685 8.363 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.054 10.813 7.265 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.435 8.963 8.873 1.00 0.00 H new ATOM 116 N ARG A 7 -0.906 5.835 2.000 1.00 0.00 N ATOM 117 CA ARG A 7 -1.675 4.609 1.641 1.00 0.00 C ATOM 118 C ARG A 7 -0.791 3.640 0.852 1.00 0.00 C ATOM 119 O ARG A 7 -0.482 2.556 1.306 1.00 0.00 O ATOM 120 CB ARG A 7 -2.831 5.106 0.771 1.00 0.00 C ATOM 121 CG ARG A 7 -3.494 6.311 1.441 1.00 0.00 C ATOM 122 CD ARG A 7 -4.991 6.041 1.614 1.00 0.00 C ATOM 123 NE ARG A 7 -5.654 6.903 0.598 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.115 6.377 -0.503 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.364 5.578 -1.211 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.329 6.651 -0.899 1.00 0.00 N ATOM 0 H ARG A 7 -1.033 6.628 1.371 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.028 4.072 2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.463 5.383 -0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.561 4.309 0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.034 6.500 2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.343 7.205 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.224 4.989 1.452 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.324 6.290 2.622 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.748 7.905 0.763 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.415 5.364 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.726 5.167 -2.072 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.916 7.276 -0.347 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.690 6.240 -1.760 1.00 0.00 H new ATOM 140 N ALA A 8 -0.384 4.021 -0.329 1.00 0.00 N ATOM 141 CA ALA A 8 0.478 3.121 -1.148 1.00 0.00 C ATOM 142 C ALA A 8 1.548 2.469 -0.270 1.00 0.00 C ATOM 143 O ALA A 8 1.736 1.269 -0.292 1.00 0.00 O ATOM 144 CB ALA A 8 1.123 4.034 -2.192 1.00 0.00 C ATOM 0 H ALA A 8 -0.611 4.916 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.089 2.312 -1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.775 3.445 -2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.346 4.504 -2.794 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.708 4.804 -1.690 1.00 0.00 H new ATOM 150 N ILE A 9 2.249 3.250 0.505 1.00 0.00 N ATOM 151 CA ILE A 9 3.307 2.672 1.383 1.00 0.00 C ATOM 152 C ILE A 9 2.689 1.695 2.388 1.00 0.00 C ATOM 153 O ILE A 9 3.138 0.575 2.534 1.00 0.00 O ATOM 154 CB ILE A 9 3.917 3.873 2.107 1.00 0.00 C ATOM 155 CG1 ILE A 9 4.599 4.787 1.086 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.952 3.385 3.123 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.820 6.169 1.705 1.00 0.00 C ATOM 0 H ILE A 9 2.136 4.262 0.569 1.00 0.00 H new ATOM 0 HA ILE A 9 4.053 2.113 0.818 1.00 0.00 H new ATOM 0 HB ILE A 9 3.132 4.424 2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.553 4.358 0.778 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.984 4.872 0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.387 4.241 3.639 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.469 2.731 3.849 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.738 2.835 2.606 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.306 6.820 0.978 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.859 6.597 1.991 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.453 6.075 2.588 1.00 0.00 H new ATOM 169 N VAL A 10 1.661 2.106 3.080 1.00 0.00 N ATOM 170 CA VAL A 10 1.019 1.196 4.072 1.00 0.00 C ATOM 171 C VAL A 10 0.615 -0.119 3.400 1.00 0.00 C ATOM 172 O VAL A 10 0.996 -1.191 3.832 1.00 0.00 O ATOM 173 CB VAL A 10 -0.216 1.951 4.564 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.172 0.979 5.259 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.214 3.035 5.557 1.00 0.00 C ATOM 0 H VAL A 10 1.238 3.031 3.002 1.00 0.00 H new ATOM 0 HA VAL A 10 1.691 0.939 4.891 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.721 2.410 3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.051 1.521 5.608 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.479 0.205 4.556 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.668 0.518 6.109 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.665 3.575 5.909 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.720 2.572 6.405 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.894 3.730 5.065 1.00 0.00 H new ATOM 185 N HIS A 11 -0.153 -0.048 2.346 1.00 0.00 N ATOM 186 CA HIS A 11 -0.581 -1.296 1.649 1.00 0.00 C ATOM 187 C HIS A 11 0.598 -2.266 1.530 1.00 0.00 C ATOM 188 O HIS A 11 0.476 -3.442 1.807 1.00 0.00 O ATOM 189 CB HIS A 11 -1.039 -0.841 0.263 1.00 0.00 C ATOM 190 CG HIS A 11 -2.213 0.086 0.400 1.00 0.00 C ATOM 191 ND1 HIS A 11 -2.331 1.246 -0.350 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.331 0.038 1.194 1.00 0.00 C ATOM 193 CE1 HIS A 11 -3.482 1.844 0.005 1.00 0.00 C ATOM 194 NE2 HIS A 11 -4.132 1.149 0.944 1.00 0.00 N ATOM 0 H HIS A 11 -0.502 0.819 1.938 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.371 -1.818 2.189 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.223 -0.336 -0.254 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.313 -1.705 -0.342 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.556 -0.743 1.905 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.838 2.772 -0.417 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.023 1.382 1.383 1.00 0.00 H new ATOM 202 N VAL A 12 1.739 -1.782 1.120 1.00 0.00 N ATOM 203 CA VAL A 12 2.923 -2.682 0.986 1.00 0.00 C ATOM 204 C VAL A 12 3.179 -3.413 2.304 1.00 0.00 C ATOM 205 O VAL A 12 2.911 -4.590 2.437 1.00 0.00 O ATOM 206 CB VAL A 12 4.099 -1.762 0.648 1.00 0.00 C ATOM 207 CG1 VAL A 12 5.289 -2.603 0.186 1.00 0.00 C ATOM 208 CG2 VAL A 12 3.692 -0.801 -0.466 1.00 0.00 C ATOM 0 H VAL A 12 1.904 -0.806 0.873 1.00 0.00 H new ATOM 0 HA VAL A 12 2.773 -3.443 0.220 1.00 0.00 H new ATOM 0 HB VAL A 12 4.379 -1.192 1.534 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.126 -1.948 -0.055 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.581 -3.288 0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.009 -3.174 -0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.530 -0.146 -0.706 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.410 -1.370 -1.352 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.845 -0.200 -0.136 1.00 0.00 H new ATOM 218 N ALA A 13 3.695 -2.723 3.282 1.00 0.00 N ATOM 219 CA ALA A 13 3.967 -3.379 4.593 1.00 0.00 C ATOM 220 C ALA A 13 2.675 -3.976 5.161 1.00 0.00 C ATOM 221 O ALA A 13 2.701 -4.839 6.015 1.00 0.00 O ATOM 222 CB ALA A 13 4.483 -2.259 5.497 1.00 0.00 C ATOM 0 H ALA A 13 3.940 -1.734 3.231 1.00 0.00 H new ATOM 0 HA ALA A 13 4.684 -4.195 4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.707 -2.662 6.485 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.388 -1.831 5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.722 -1.483 5.586 1.00 0.00 H new ATOM 228 N LYS A 14 1.547 -3.519 4.692 1.00 0.00 N ATOM 229 CA LYS A 14 0.253 -4.056 5.205 1.00 0.00 C ATOM 230 C LYS A 14 -0.076 -5.392 4.532 1.00 0.00 C ATOM 231 O LYS A 14 -0.334 -6.381 5.188 1.00 0.00 O ATOM 232 CB LYS A 14 -0.786 -2.999 4.833 1.00 0.00 C ATOM 233 CG LYS A 14 -2.187 -3.525 5.150 1.00 0.00 C ATOM 234 CD LYS A 14 -2.396 -3.541 6.664 1.00 0.00 C ATOM 235 CE LYS A 14 -2.798 -2.143 7.140 1.00 0.00 C ATOM 236 NZ LYS A 14 -3.012 -2.283 8.607 1.00 0.00 N ATOM 0 H LYS A 14 1.464 -2.797 3.976 1.00 0.00 H new ATOM 0 HA LYS A 14 0.282 -4.244 6.278 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.598 -2.079 5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.709 -2.755 3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.939 -2.895 4.675 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.310 -4.529 4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.170 -4.262 6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.481 -3.858 7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.019 -1.413 6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.704 -1.801 6.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.291 -1.364 9.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.764 -2.980 8.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.131 -2.603 9.057 1.00 0.00 H new ATOM 250 N THR A 15 -0.072 -5.427 3.227 1.00 0.00 N ATOM 251 CA THR A 15 -0.390 -6.697 2.512 1.00 0.00 C ATOM 252 C THR A 15 0.761 -7.691 2.648 1.00 0.00 C ATOM 253 O THR A 15 0.592 -8.777 3.159 1.00 0.00 O ATOM 254 CB THR A 15 -0.542 -6.297 1.057 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.085 -4.986 0.976 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.464 -7.287 0.345 1.00 0.00 C ATOM 0 H THR A 15 0.138 -4.631 2.625 1.00 0.00 H new ATOM 0 HA THR A 15 -1.283 -7.175 2.915 1.00 0.00 H new ATOM 0 HB THR A 15 0.435 -6.309 0.575 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.356 -4.332 0.932 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.571 -6.997 -0.700 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.036 -8.288 0.402 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.443 -7.283 0.825 1.00 0.00 H new ATOM 264 N ILE A 16 1.933 -7.333 2.192 1.00 0.00 N ATOM 265 CA ILE A 16 3.079 -8.274 2.311 1.00 0.00 C ATOM 266 C ILE A 16 3.093 -8.844 3.721 1.00 0.00 C ATOM 267 O ILE A 16 3.348 -10.011 3.932 1.00 0.00 O ATOM 268 CB ILE A 16 4.331 -7.434 2.049 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.185 -6.681 0.720 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.553 -8.350 1.981 1.00 0.00 C ATOM 271 CD1 ILE A 16 3.557 -7.599 -0.332 1.00 0.00 C ATOM 0 H ILE A 16 2.142 -6.439 1.747 1.00 0.00 H new ATOM 0 HA ILE A 16 3.020 -9.108 1.612 1.00 0.00 H new ATOM 0 HB ILE A 16 4.456 -6.714 2.858 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.565 -5.796 0.860 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.161 -6.336 0.378 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.445 -7.753 1.794 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.663 -8.881 2.927 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.423 -9.070 1.173 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.456 -7.058 -1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.194 -8.471 -0.481 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.573 -7.922 0.008 1.00 0.00 H new ATOM 283 N HIS A 17 2.788 -8.027 4.687 1.00 0.00 N ATOM 284 CA HIS A 17 2.751 -8.518 6.087 1.00 0.00 C ATOM 285 C HIS A 17 1.492 -9.360 6.281 1.00 0.00 C ATOM 286 O HIS A 17 1.458 -10.265 7.091 1.00 0.00 O ATOM 287 CB HIS A 17 2.707 -7.264 6.958 1.00 0.00 C ATOM 288 CG HIS A 17 2.766 -7.658 8.409 1.00 0.00 C ATOM 289 ND1 HIS A 17 1.714 -8.300 9.043 1.00 0.00 N ATOM 290 CD2 HIS A 17 3.745 -7.511 9.360 1.00 0.00 C ATOM 291 CE1 HIS A 17 2.081 -8.513 10.321 1.00 0.00 C ATOM 292 NE2 HIS A 17 3.309 -8.051 10.567 1.00 0.00 N ATOM 0 H HIS A 17 2.563 -7.040 4.566 1.00 0.00 H new ATOM 0 HA HIS A 17 3.609 -9.140 6.342 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.544 -6.609 6.714 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.794 -6.702 6.760 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.707 -7.047 9.197 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.458 -8.999 11.057 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.819 -8.086 11.450 1.00 0.00 H new ATOM 300 N ARG A 18 0.460 -9.085 5.526 1.00 0.00 N ATOM 301 CA ARG A 18 -0.780 -9.894 5.656 1.00 0.00 C ATOM 302 C ARG A 18 -0.608 -11.196 4.877 1.00 0.00 C ATOM 303 O ARG A 18 -0.965 -12.262 5.336 1.00 0.00 O ATOM 304 CB ARG A 18 -1.888 -9.037 5.046 1.00 0.00 C ATOM 305 CG ARG A 18 -3.227 -9.425 5.666 1.00 0.00 C ATOM 306 CD ARG A 18 -4.230 -9.737 4.552 1.00 0.00 C ATOM 307 NE ARG A 18 -5.463 -10.190 5.255 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.392 -11.127 6.160 1.00 0.00 C ATOM 309 NH1 ARG A 18 -4.879 -10.862 7.329 1.00 0.00 N ATOM 310 NH2 ARG A 18 -5.822 -12.328 5.891 1.00 0.00 N ATOM 0 H ARG A 18 0.425 -8.340 4.831 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.010 -10.156 6.689 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.685 -7.981 5.223 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.920 -9.179 3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.103 -10.293 6.313 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.600 -8.613 6.290 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.426 -8.856 3.940 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.850 -10.511 3.885 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.363 -9.767 5.029 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.535 -9.924 7.534 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.822 -11.593 8.039 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.214 -12.535 4.973 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.766 -13.060 6.599 1.00 0.00 H new ATOM 324 N LEU A 19 -0.043 -11.115 3.705 1.00 0.00 N ATOM 325 CA LEU A 19 0.178 -12.344 2.898 1.00 0.00 C ATOM 326 C LEU A 19 1.313 -13.157 3.520 1.00 0.00 C ATOM 327 O LEU A 19 1.301 -14.372 3.509 1.00 0.00 O ATOM 328 CB LEU A 19 0.566 -11.846 1.505 1.00 0.00 C ATOM 329 CG LEU A 19 -0.663 -11.863 0.596 1.00 0.00 C ATOM 330 CD1 LEU A 19 -1.431 -10.548 0.747 1.00 0.00 C ATOM 331 CD2 LEU A 19 -0.218 -12.026 -0.860 1.00 0.00 C ATOM 0 H LEU A 19 0.275 -10.248 3.271 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.701 -12.987 2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.971 -10.836 1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.350 -12.478 1.087 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.309 -12.695 0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.307 -10.562 0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.748 -10.429 1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.785 -9.715 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.094 -12.038 -1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.428 -11.194 -1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.329 -12.962 -0.971 1.00 0.00 H new ATOM 343 N VAL A 20 2.291 -12.492 4.077 1.00 0.00 N ATOM 344 CA VAL A 20 3.421 -13.227 4.713 1.00 0.00 C ATOM 345 C VAL A 20 2.940 -13.914 5.993 1.00 0.00 C ATOM 346 O VAL A 20 3.443 -14.949 6.381 1.00 0.00 O ATOM 347 CB VAL A 20 4.466 -12.157 5.036 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.465 -12.704 6.058 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.210 -11.769 3.756 1.00 0.00 C ATOM 0 H VAL A 20 2.355 -11.475 4.118 1.00 0.00 H new ATOM 0 HA VAL A 20 3.828 -14.003 4.065 1.00 0.00 H new ATOM 0 HB VAL A 20 3.968 -11.280 5.450 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.208 -11.940 6.286 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.937 -12.981 6.971 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.963 -13.582 5.646 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.955 -11.007 3.985 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.705 -12.648 3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.501 -11.376 3.028 1.00 0.00 H new ATOM 359 N THR A 21 1.966 -13.345 6.650 1.00 0.00 N ATOM 360 CA THR A 21 1.452 -13.967 7.904 1.00 0.00 C ATOM 361 C THR A 21 0.494 -15.111 7.566 1.00 0.00 C ATOM 362 O THR A 21 0.270 -16.002 8.361 1.00 0.00 O ATOM 363 CB THR A 21 0.714 -12.844 8.633 1.00 0.00 C ATOM 364 OG1 THR A 21 1.617 -11.780 8.899 1.00 0.00 O ATOM 365 CG2 THR A 21 0.145 -13.376 9.948 1.00 0.00 C ATOM 0 H THR A 21 1.505 -12.478 6.374 1.00 0.00 H new ATOM 0 HA THR A 21 2.250 -14.389 8.515 1.00 0.00 H new ATOM 0 HB THR A 21 -0.102 -12.479 8.009 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.812 -11.301 8.067 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.381 -12.575 10.467 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.549 -14.191 9.741 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.958 -13.742 10.575 1.00 0.00 H new ATOM 373 N GLY A 22 -0.072 -15.095 6.390 1.00 0.00 N ATOM 374 CA GLY A 22 -1.015 -16.181 6.000 1.00 0.00 C ATOM 375 C GLY A 22 -1.887 -15.709 4.837 1.00 0.00 C ATOM 376 O GLY A 22 -1.627 -16.124 3.720 1.00 0.00 O ATOM 377 OXT GLY A 22 -2.802 -14.939 5.083 1.00 0.00 O ATOM 0 H GLY A 22 0.078 -14.376 5.682 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.459 -17.073 5.712 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.641 -16.455 6.849 1.00 0.00 H new TER 381 GLY A 22