USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.57) USER MOD Single : A 4 HIS : no HD1:sc= -0.0618 X(o=-0.062,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 115:sc= 0.779 USER MOD Single : A 17 HIS : no HD1:sc= -0.0351 X(o=-0.035,f=-0.15) USER MOD Single : A 21 THR OG1 : rot 86:sc= 0.992 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.516 14.210 -1.677 1.00 0.00 N ATOM 2 CA PHE A 1 -1.047 13.972 -1.793 1.00 0.00 C ATOM 3 C PHE A 1 -0.535 13.218 -0.564 1.00 0.00 C ATOM 4 O PHE A 1 -0.202 12.051 -0.632 1.00 0.00 O ATOM 5 CB PHE A 1 -0.426 15.368 -1.862 1.00 0.00 C ATOM 6 CG PHE A 1 0.618 15.402 -2.952 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.903 14.905 -2.708 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.300 15.932 -4.209 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.870 14.938 -3.718 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.268 15.964 -5.220 1.00 0.00 C ATOM 11 CZ PHE A 1 2.553 15.468 -4.975 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.852 14.723 -2.517 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.011 13.298 -1.607 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.710 14.775 -0.826 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.793 13.368 -2.664 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.198 16.112 -2.060 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.025 15.625 -0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.148 14.496 -1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.692 16.316 -4.398 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.862 14.555 -3.528 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.023 16.372 -6.189 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.300 15.494 -5.755 1.00 0.00 H new ATOM 23 N PHE A 2 -0.469 13.877 0.561 1.00 0.00 N ATOM 24 CA PHE A 2 0.022 13.199 1.795 1.00 0.00 C ATOM 25 C PHE A 2 -0.959 12.107 2.225 1.00 0.00 C ATOM 26 O PHE A 2 -0.599 11.167 2.906 1.00 0.00 O ATOM 27 CB PHE A 2 0.091 14.303 2.851 1.00 0.00 C ATOM 28 CG PHE A 2 0.920 15.451 2.326 1.00 0.00 C ATOM 29 CD1 PHE A 2 2.301 15.296 2.157 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.309 16.670 2.010 1.00 0.00 C ATOM 31 CE1 PHE A 2 3.070 16.359 1.670 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.077 17.733 1.524 1.00 0.00 C ATOM 33 CZ PHE A 2 2.459 17.579 1.354 1.00 0.00 C ATOM 0 H PHE A 2 -0.734 14.855 0.679 1.00 0.00 H new ATOM 0 HA PHE A 2 0.988 12.716 1.645 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.913 14.648 3.097 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.529 13.915 3.770 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.773 14.356 2.402 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.756 16.790 2.142 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.135 16.239 1.538 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.604 18.673 1.280 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.053 18.400 0.980 1.00 0.00 H new ATOM 43 N HIS A 3 -2.199 12.224 1.837 1.00 0.00 N ATOM 44 CA HIS A 3 -3.201 11.192 2.226 1.00 0.00 C ATOM 45 C HIS A 3 -2.993 9.914 1.412 1.00 0.00 C ATOM 46 O HIS A 3 -3.238 8.822 1.880 1.00 0.00 O ATOM 47 CB HIS A 3 -4.560 11.817 1.907 1.00 0.00 C ATOM 48 CG HIS A 3 -4.929 12.791 2.991 1.00 0.00 C ATOM 49 ND1 HIS A 3 -4.597 12.578 4.320 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.600 13.988 2.959 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.065 13.624 5.026 1.00 0.00 C ATOM 52 NE2 HIS A 3 -5.685 14.512 4.245 1.00 0.00 N ATOM 0 H HIS A 3 -2.562 12.989 1.268 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.117 10.914 3.276 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.521 12.326 0.944 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.320 11.040 1.827 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.001 14.453 2.070 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.953 13.732 6.095 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.126 15.386 4.530 1.00 0.00 H new ATOM 60 N HIS A 4 -2.543 10.043 0.196 1.00 0.00 N ATOM 61 CA HIS A 4 -2.320 8.834 -0.649 1.00 0.00 C ATOM 62 C HIS A 4 -1.148 8.014 -0.109 1.00 0.00 C ATOM 63 O HIS A 4 -1.294 6.862 0.252 1.00 0.00 O ATOM 64 CB HIS A 4 -1.997 9.375 -2.041 1.00 0.00 C ATOM 65 CG HIS A 4 -3.271 9.777 -2.731 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.667 9.218 -3.935 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.247 10.684 -2.398 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.836 9.786 -4.281 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.236 10.688 -3.379 1.00 0.00 N ATOM 0 H HIS A 4 -2.320 10.932 -0.251 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.189 8.175 -0.658 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.327 10.231 -1.964 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.478 8.616 -2.626 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.248 11.300 -1.511 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.385 9.543 -5.179 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.083 11.256 -3.404 1.00 0.00 H new ATOM 77 N ILE A 5 0.013 8.599 -0.055 1.00 0.00 N ATOM 78 CA ILE A 5 1.200 7.850 0.462 1.00 0.00 C ATOM 79 C ILE A 5 0.813 7.095 1.731 1.00 0.00 C ATOM 80 O ILE A 5 1.141 5.938 1.909 1.00 0.00 O ATOM 81 CB ILE A 5 2.270 8.909 0.771 1.00 0.00 C ATOM 82 CG1 ILE A 5 1.925 9.632 2.076 1.00 0.00 C ATOM 83 CG2 ILE A 5 2.329 9.931 -0.359 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.957 10.719 2.350 1.00 0.00 C ATOM 0 H ILE A 5 0.196 9.560 -0.344 1.00 0.00 H new ATOM 0 HA ILE A 5 1.568 7.120 -0.259 1.00 0.00 H new ATOM 0 HB ILE A 5 3.236 8.413 0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.930 10.071 2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.904 8.921 2.902 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.089 10.679 -0.134 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.581 9.427 -1.292 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.359 10.418 -0.460 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.708 11.231 3.279 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.946 10.268 2.438 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.957 11.436 1.529 1.00 0.00 H new ATOM 96 N PHE A 6 0.117 7.749 2.614 1.00 0.00 N ATOM 97 CA PHE A 6 -0.300 7.085 3.883 1.00 0.00 C ATOM 98 C PHE A 6 -1.014 5.764 3.581 1.00 0.00 C ATOM 99 O PHE A 6 -0.904 4.805 4.319 1.00 0.00 O ATOM 100 CB PHE A 6 -1.255 8.072 4.554 1.00 0.00 C ATOM 101 CG PHE A 6 -0.538 8.782 5.674 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.088 8.041 6.681 1.00 0.00 C ATOM 103 CD2 PHE A 6 -0.502 10.180 5.708 1.00 0.00 C ATOM 104 CE1 PHE A 6 0.750 8.696 7.723 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.161 10.837 6.750 1.00 0.00 C ATOM 106 CZ PHE A 6 0.788 10.095 7.758 1.00 0.00 C ATOM 0 H PHE A 6 -0.184 8.719 2.514 1.00 0.00 H new ATOM 0 HA PHE A 6 0.551 6.846 4.521 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.619 8.795 3.825 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.126 7.545 4.942 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.060 6.962 6.654 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.986 10.752 4.930 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.232 8.123 8.501 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.189 11.916 6.777 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.301 10.602 8.562 1.00 0.00 H new ATOM 116 N ARG A 7 -1.737 5.705 2.498 1.00 0.00 N ATOM 117 CA ARG A 7 -2.451 4.441 2.150 1.00 0.00 C ATOM 118 C ARG A 7 -1.502 3.499 1.414 1.00 0.00 C ATOM 119 O ARG A 7 -1.177 2.429 1.888 1.00 0.00 O ATOM 120 CB ARG A 7 -3.596 4.863 1.226 1.00 0.00 C ATOM 121 CG ARG A 7 -4.328 6.058 1.832 1.00 0.00 C ATOM 122 CD ARG A 7 -5.255 6.677 0.782 1.00 0.00 C ATOM 123 NE ARG A 7 -6.632 6.335 1.235 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.991 5.085 1.342 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.429 4.178 0.593 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.913 4.744 2.201 1.00 0.00 N ATOM 0 H ARG A 7 -1.865 6.473 1.840 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.816 3.917 3.034 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.206 5.123 0.242 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.288 4.033 1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.905 5.742 2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.609 6.800 2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.116 7.756 0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.054 6.272 -0.210 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.294 7.077 1.461 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.708 4.445 -0.077 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.710 3.201 0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.352 5.454 2.787 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.195 3.767 2.286 1.00 0.00 H new ATOM 140 N ALA A 8 -1.052 3.897 0.259 1.00 0.00 N ATOM 141 CA ALA A 8 -0.117 3.031 -0.515 1.00 0.00 C ATOM 142 C ALA A 8 0.936 2.432 0.420 1.00 0.00 C ATOM 143 O ALA A 8 1.085 1.230 0.513 1.00 0.00 O ATOM 144 CB ALA A 8 0.534 3.965 -1.535 1.00 0.00 C ATOM 0 H ALA A 8 -1.290 4.784 -0.184 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.625 2.196 -0.998 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.239 3.402 -2.146 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.235 4.398 -2.174 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.063 4.762 -1.013 1.00 0.00 H new ATOM 150 N ILE A 9 1.668 3.261 1.114 1.00 0.00 N ATOM 151 CA ILE A 9 2.711 2.738 2.043 1.00 0.00 C ATOM 152 C ILE A 9 2.116 1.668 2.962 1.00 0.00 C ATOM 153 O ILE A 9 2.445 0.502 2.866 1.00 0.00 O ATOM 154 CB ILE A 9 3.160 3.952 2.856 1.00 0.00 C ATOM 155 CG1 ILE A 9 3.997 4.878 1.971 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.002 3.487 4.046 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.556 6.025 2.814 1.00 0.00 C ATOM 0 H ILE A 9 1.589 4.277 1.078 1.00 0.00 H new ATOM 0 HA ILE A 9 3.541 2.272 1.511 1.00 0.00 H new ATOM 0 HB ILE A 9 2.284 4.490 3.219 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.813 4.320 1.512 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.385 5.274 1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.322 4.353 4.626 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.407 2.828 4.677 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.878 2.949 3.684 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.152 6.684 2.182 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.733 6.589 3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.182 5.620 3.609 1.00 0.00 H new ATOM 169 N VAL A 10 1.243 2.054 3.853 1.00 0.00 N ATOM 170 CA VAL A 10 0.630 1.058 4.778 1.00 0.00 C ATOM 171 C VAL A 10 0.151 -0.169 3.996 1.00 0.00 C ATOM 172 O VAL A 10 0.462 -1.294 4.335 1.00 0.00 O ATOM 173 CB VAL A 10 -0.554 1.784 5.413 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.468 0.770 6.101 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.040 2.789 6.447 1.00 0.00 C ATOM 0 H VAL A 10 0.928 3.016 3.980 1.00 0.00 H new ATOM 0 HA VAL A 10 1.338 0.700 5.526 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.113 2.310 4.639 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.312 1.290 6.554 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.835 0.053 5.366 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.909 0.243 6.875 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.884 3.308 6.901 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.520 2.262 7.220 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.611 3.514 5.958 1.00 0.00 H new ATOM 185 N HIS A 11 -0.606 0.038 2.954 1.00 0.00 N ATOM 186 CA HIS A 11 -1.107 -1.116 2.154 1.00 0.00 C ATOM 187 C HIS A 11 0.043 -2.066 1.807 1.00 0.00 C ATOM 188 O HIS A 11 -0.142 -3.261 1.687 1.00 0.00 O ATOM 189 CB HIS A 11 -1.689 -0.493 0.885 1.00 0.00 C ATOM 190 CG HIS A 11 -3.176 -0.325 1.044 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.068 -1.350 0.772 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.941 0.741 1.446 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.307 -0.884 1.012 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.286 0.386 1.425 1.00 0.00 N ATOM 0 H HIS A 11 -0.900 0.956 2.621 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.846 -1.703 2.698 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.222 0.473 0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.474 -1.127 0.025 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.557 1.708 1.735 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.208 -1.466 0.886 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.085 0.970 1.672 1.00 0.00 H new ATOM 202 N VAL A 12 1.228 -1.546 1.641 1.00 0.00 N ATOM 203 CA VAL A 12 2.386 -2.423 1.299 1.00 0.00 C ATOM 204 C VAL A 12 2.811 -3.243 2.520 1.00 0.00 C ATOM 205 O VAL A 12 2.578 -4.433 2.594 1.00 0.00 O ATOM 206 CB VAL A 12 3.502 -1.462 0.886 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.633 -2.245 0.219 1.00 0.00 C ATOM 208 CG2 VAL A 12 2.947 -0.432 -0.093 1.00 0.00 C ATOM 0 H VAL A 12 1.445 -0.553 1.727 1.00 0.00 H new ATOM 0 HA VAL A 12 2.144 -3.134 0.509 1.00 0.00 H new ATOM 0 HB VAL A 12 3.889 -0.953 1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.427 -1.558 -0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.029 -2.980 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.250 -2.756 -0.665 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.741 0.254 -0.388 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.560 -0.941 -0.976 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.143 0.128 0.385 1.00 0.00 H new ATOM 218 N ALA A 13 3.437 -2.612 3.472 1.00 0.00 N ATOM 219 CA ALA A 13 3.888 -3.348 4.690 1.00 0.00 C ATOM 220 C ALA A 13 2.718 -4.114 5.317 1.00 0.00 C ATOM 221 O ALA A 13 2.911 -5.064 6.050 1.00 0.00 O ATOM 222 CB ALA A 13 4.390 -2.263 5.644 1.00 0.00 C ATOM 0 H ALA A 13 3.657 -1.616 3.462 1.00 0.00 H new ATOM 0 HA ALA A 13 4.660 -4.083 4.463 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.741 -2.724 6.567 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.210 -1.718 5.176 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.577 -1.572 5.869 1.00 0.00 H new ATOM 228 N LYS A 14 1.509 -3.709 5.043 1.00 0.00 N ATOM 229 CA LYS A 14 0.335 -4.417 5.632 1.00 0.00 C ATOM 230 C LYS A 14 0.024 -5.692 4.841 1.00 0.00 C ATOM 231 O LYS A 14 0.098 -6.789 5.359 1.00 0.00 O ATOM 232 CB LYS A 14 -0.823 -3.425 5.524 1.00 0.00 C ATOM 233 CG LYS A 14 -2.138 -4.137 5.844 1.00 0.00 C ATOM 234 CD LYS A 14 -2.058 -4.758 7.240 1.00 0.00 C ATOM 235 CE LYS A 14 -3.099 -4.103 8.152 1.00 0.00 C ATOM 236 NZ LYS A 14 -3.343 -5.096 9.234 1.00 0.00 N ATOM 0 H LYS A 14 1.282 -2.920 4.438 1.00 0.00 H new ATOM 0 HA LYS A 14 0.517 -4.723 6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.670 -2.595 6.214 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.861 -3.003 4.520 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.967 -3.431 5.796 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.335 -4.910 5.101 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.234 -5.832 7.182 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.059 -4.621 7.654 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.731 -3.160 8.557 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.016 -3.880 7.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.047 -4.718 9.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.699 -5.981 8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.454 -5.284 9.740 1.00 0.00 H new ATOM 250 N THR A 15 -0.329 -5.556 3.592 1.00 0.00 N ATOM 251 CA THR A 15 -0.651 -6.758 2.770 1.00 0.00 C ATOM 252 C THR A 15 0.557 -7.686 2.678 1.00 0.00 C ATOM 253 O THR A 15 0.488 -8.840 3.043 1.00 0.00 O ATOM 254 CB THR A 15 -0.975 -6.215 1.392 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.694 -4.995 1.516 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.813 -7.237 0.624 1.00 0.00 C ATOM 0 H THR A 15 -0.409 -4.664 3.104 1.00 0.00 H new ATOM 0 HA THR A 15 -1.471 -7.332 3.202 1.00 0.00 H new ATOM 0 HB THR A 15 -0.049 -6.029 0.848 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.156 -4.260 1.154 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.046 -6.846 -0.367 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.252 -8.166 0.525 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.740 -7.428 1.165 1.00 0.00 H new ATOM 264 N ILE A 16 1.666 -7.199 2.191 1.00 0.00 N ATOM 265 CA ILE A 16 2.869 -8.071 2.088 1.00 0.00 C ATOM 266 C ILE A 16 3.025 -8.854 3.386 1.00 0.00 C ATOM 267 O ILE A 16 3.188 -10.056 3.382 1.00 0.00 O ATOM 268 CB ILE A 16 4.045 -7.117 1.883 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.948 -6.481 0.495 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.359 -7.893 1.993 1.00 0.00 C ATOM 271 CD1 ILE A 16 4.868 -5.261 0.430 1.00 0.00 C ATOM 0 H ILE A 16 1.790 -6.241 1.862 1.00 0.00 H new ATOM 0 HA ILE A 16 2.802 -8.792 1.273 1.00 0.00 H new ATOM 0 HB ILE A 16 4.017 -6.339 2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.231 -7.205 -0.269 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.919 -6.186 0.289 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.197 -7.212 1.847 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.430 -8.349 2.980 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.387 -8.671 1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.800 -4.806 -0.558 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.564 -4.536 1.185 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.896 -5.570 0.617 1.00 0.00 H new ATOM 283 N HIS A 17 2.949 -8.182 4.500 1.00 0.00 N ATOM 284 CA HIS A 17 3.067 -8.898 5.797 1.00 0.00 C ATOM 285 C HIS A 17 1.809 -9.736 6.016 1.00 0.00 C ATOM 286 O HIS A 17 1.821 -10.711 6.741 1.00 0.00 O ATOM 287 CB HIS A 17 3.186 -7.802 6.856 1.00 0.00 C ATOM 288 CG HIS A 17 3.944 -8.332 8.043 1.00 0.00 C ATOM 289 ND1 HIS A 17 5.261 -8.753 7.949 1.00 0.00 N ATOM 290 CD2 HIS A 17 3.583 -8.517 9.355 1.00 0.00 C ATOM 291 CE1 HIS A 17 5.643 -9.164 9.172 1.00 0.00 C ATOM 292 NE2 HIS A 17 4.658 -9.042 10.066 1.00 0.00 N ATOM 0 H HIS A 17 2.811 -7.174 4.567 1.00 0.00 H new ATOM 0 HA HIS A 17 3.923 -9.572 5.835 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.699 -6.935 6.441 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.195 -7.469 7.163 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.613 -8.290 9.772 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.626 -9.546 9.403 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.687 -9.282 11.057 1.00 0.00 H new ATOM 300 N ARG A 18 0.727 -9.379 5.374 1.00 0.00 N ATOM 301 CA ARG A 18 -0.519 -10.176 5.532 1.00 0.00 C ATOM 302 C ARG A 18 -0.435 -11.411 4.637 1.00 0.00 C ATOM 303 O ARG A 18 -0.724 -12.515 5.053 1.00 0.00 O ATOM 304 CB ARG A 18 -1.652 -9.253 5.084 1.00 0.00 C ATOM 305 CG ARG A 18 -2.966 -9.709 5.722 1.00 0.00 C ATOM 306 CD ARG A 18 -4.134 -9.352 4.800 1.00 0.00 C ATOM 307 NE ARG A 18 -4.369 -10.577 3.987 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.478 -10.707 3.311 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.733 -9.903 2.316 1.00 0.00 N ATOM 310 NH2 ARG A 18 -6.330 -11.641 3.630 1.00 0.00 N ATOM 0 H ARG A 18 0.655 -8.574 4.751 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.676 -10.520 6.554 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.433 -8.225 5.373 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.739 -9.268 3.998 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.943 -10.785 5.897 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.096 -9.231 6.693 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.021 -9.082 5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.891 -8.498 4.167 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.664 -11.314 3.958 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.066 -9.173 2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.600 -10.004 1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.130 -12.270 4.408 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.197 -11.743 3.102 1.00 0.00 H new ATOM 324 N LEU A 19 -0.017 -11.233 3.414 1.00 0.00 N ATOM 325 CA LEU A 19 0.113 -12.396 2.497 1.00 0.00 C ATOM 326 C LEU A 19 1.331 -13.220 2.910 1.00 0.00 C ATOM 327 O LEU A 19 1.324 -14.433 2.852 1.00 0.00 O ATOM 328 CB LEU A 19 0.312 -11.793 1.106 1.00 0.00 C ATOM 329 CG LEU A 19 0.806 -12.877 0.147 1.00 0.00 C ATOM 330 CD1 LEU A 19 -0.265 -13.960 0.004 1.00 0.00 C ATOM 331 CD2 LEU A 19 1.087 -12.255 -1.222 1.00 0.00 C ATOM 0 H LEU A 19 0.240 -10.332 3.012 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.755 -13.055 2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.625 -11.371 0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.033 -10.977 1.151 1.00 0.00 H new ATOM 0 HG LEU A 19 1.720 -13.321 0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.088 -14.732 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.467 -14.403 0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.180 -13.517 -0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.439 -13.026 -1.907 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.172 -11.811 -1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.850 -11.483 -1.121 1.00 0.00 H new ATOM 343 N VAL A 20 2.374 -12.564 3.342 1.00 0.00 N ATOM 344 CA VAL A 20 3.591 -13.307 3.776 1.00 0.00 C ATOM 345 C VAL A 20 3.310 -14.039 5.089 1.00 0.00 C ATOM 346 O VAL A 20 3.868 -15.083 5.362 1.00 0.00 O ATOM 347 CB VAL A 20 4.662 -12.238 3.981 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.841 -12.839 4.749 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.146 -11.730 2.622 1.00 0.00 C ATOM 0 H VAL A 20 2.436 -11.548 3.413 1.00 0.00 H new ATOM 0 HA VAL A 20 3.902 -14.055 3.047 1.00 0.00 H new ATOM 0 HB VAL A 20 4.241 -11.408 4.549 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.606 -12.077 4.896 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.498 -13.200 5.718 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.260 -13.669 4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.910 -10.967 2.770 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.566 -12.559 2.052 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.307 -11.301 2.074 1.00 0.00 H new ATOM 359 N THR A 21 2.448 -13.496 5.906 1.00 0.00 N ATOM 360 CA THR A 21 2.129 -14.160 7.202 1.00 0.00 C ATOM 361 C THR A 21 1.137 -15.305 6.982 1.00 0.00 C ATOM 362 O THR A 21 1.077 -16.243 7.752 1.00 0.00 O ATOM 363 CB THR A 21 1.499 -13.064 8.064 1.00 0.00 C ATOM 364 OG1 THR A 21 2.506 -12.146 8.468 1.00 0.00 O ATOM 365 CG2 THR A 21 0.850 -13.691 9.297 1.00 0.00 C ATOM 0 H THR A 21 1.952 -12.622 5.732 1.00 0.00 H new ATOM 0 HA THR A 21 3.013 -14.592 7.672 1.00 0.00 H new ATOM 0 HB THR A 21 0.738 -12.538 7.487 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.625 -11.464 7.774 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.402 -12.909 9.910 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.078 -14.394 8.984 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.607 -14.218 9.878 1.00 0.00 H new ATOM 373 N GLY A 22 0.361 -15.236 5.935 1.00 0.00 N ATOM 374 CA GLY A 22 -0.625 -16.321 5.667 1.00 0.00 C ATOM 375 C GLY A 22 -1.676 -16.344 6.778 1.00 0.00 C ATOM 376 O GLY A 22 -1.287 -16.321 7.934 1.00 0.00 O ATOM 377 OXT GLY A 22 -2.852 -16.383 6.454 1.00 0.00 O ATOM 0 H GLY A 22 0.367 -14.476 5.254 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.105 -16.160 4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.116 -17.284 5.614 1.00 0.00 H new TER 381 GLY A 22