USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 192 hydrogens (2 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+ -167:sc=-0.000342 (180deg=-0.122) USER MOD Single : A 3 HIS : no HE2:sc= -0.464 K(o=-0.46,f=-1.1) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 11 HIS : no HE2:sc= -0.218 X(o=-0.22,f=-0.26) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -12:sc= 0.039 USER MOD Single : A 17 HIS : no HD1:sc= -3.06! C(o=-3.1!,f=-5.6!) USER MOD Single : A 21 THR OG1 : rot 25:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -12.088 -9.436 -3.308 1.00 0.00 N ATOM 2 CA PHE A 1 -10.626 -9.168 -3.427 1.00 0.00 C ATOM 3 C PHE A 1 -10.404 -7.661 -3.469 1.00 0.00 C ATOM 4 O PHE A 1 -9.391 -7.164 -2.978 1.00 0.00 O ATOM 5 CB PHE A 1 -10.086 -9.846 -4.688 1.00 0.00 C ATOM 6 CG PHE A 1 -10.364 -11.329 -4.609 1.00 0.00 C ATOM 7 CD1 PHE A 1 -9.553 -12.152 -3.819 1.00 0.00 C ATOM 8 CD2 PHE A 1 -11.434 -11.880 -5.325 1.00 0.00 C ATOM 9 CE1 PHE A 1 -9.813 -13.527 -3.744 1.00 0.00 C ATOM 10 CE2 PHE A 1 -11.692 -13.254 -5.251 1.00 0.00 C ATOM 11 CZ PHE A 1 -10.883 -14.077 -4.461 1.00 0.00 C ATOM 0 H1 PHE A 1 -12.239 -10.434 -3.059 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.493 -8.829 -2.567 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.553 -9.232 -4.215 1.00 0.00 H new ATOM 0 HA PHE A 1 -10.090 -9.575 -2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -10.557 -9.422 -5.574 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -9.015 -9.669 -4.781 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -8.727 -11.728 -3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -12.060 -11.245 -5.934 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -9.188 -14.162 -3.134 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -12.516 -13.679 -5.804 1.00 0.00 H new ATOM 0 HZ PHE A 1 -11.083 -15.137 -4.404 1.00 0.00 H new ATOM 23 N PHE A 2 -11.337 -6.934 -4.077 1.00 0.00 N ATOM 24 CA PHE A 2 -11.202 -5.486 -4.212 1.00 0.00 C ATOM 25 C PHE A 2 -10.802 -4.830 -2.892 1.00 0.00 C ATOM 26 O PHE A 2 -10.068 -3.839 -2.887 1.00 0.00 O ATOM 27 CB PHE A 2 -12.536 -4.897 -4.675 1.00 0.00 C ATOM 28 CG PHE A 2 -12.849 -5.382 -6.071 1.00 0.00 C ATOM 29 CD1 PHE A 2 -12.346 -4.692 -7.182 1.00 0.00 C ATOM 30 CD2 PHE A 2 -13.641 -6.521 -6.256 1.00 0.00 C ATOM 31 CE1 PHE A 2 -12.638 -5.141 -8.475 1.00 0.00 C ATOM 32 CE2 PHE A 2 -13.932 -6.971 -7.550 1.00 0.00 C ATOM 33 CZ PHE A 2 -13.429 -6.280 -8.659 1.00 0.00 C ATOM 0 H PHE A 2 -12.190 -7.320 -4.482 1.00 0.00 H new ATOM 0 HA PHE A 2 -10.417 -5.288 -4.942 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -13.332 -5.191 -3.990 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.489 -3.808 -4.660 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -11.733 -3.814 -7.041 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -14.028 -7.054 -5.400 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -12.252 -4.608 -9.331 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -14.544 -7.850 -7.692 1.00 0.00 H new ATOM 0 HZ PHE A 2 -13.652 -6.627 -9.657 1.00 0.00 H new ATOM 43 N HIS A 3 -11.275 -5.367 -1.777 1.00 0.00 N ATOM 44 CA HIS A 3 -10.936 -4.798 -0.473 1.00 0.00 C ATOM 45 C HIS A 3 -9.468 -5.055 -0.116 1.00 0.00 C ATOM 46 O HIS A 3 -8.723 -4.120 0.175 1.00 0.00 O ATOM 47 CB HIS A 3 -11.838 -5.426 0.592 1.00 0.00 C ATOM 48 CG HIS A 3 -11.474 -4.889 1.949 1.00 0.00 C ATOM 49 ND1 HIS A 3 -11.553 -3.542 2.262 1.00 0.00 N ATOM 50 CD2 HIS A 3 -11.023 -5.512 3.088 1.00 0.00 C ATOM 51 CE1 HIS A 3 -11.161 -3.396 3.541 1.00 0.00 C ATOM 52 NE2 HIS A 3 -10.826 -4.567 4.090 1.00 0.00 N ATOM 0 H HIS A 3 -11.886 -6.183 -1.743 1.00 0.00 H new ATOM 0 HA HIS A 3 -11.089 -3.720 -0.515 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -12.883 -5.207 0.372 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -11.731 -6.511 0.579 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -11.854 -2.795 1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -10.848 -6.573 3.190 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -11.122 -2.449 4.059 1.00 0.00 H new ATOM 60 N HIS A 4 -9.064 -6.323 -0.125 1.00 0.00 N ATOM 61 CA HIS A 4 -7.686 -6.688 0.219 1.00 0.00 C ATOM 62 C HIS A 4 -6.689 -6.271 -0.866 1.00 0.00 C ATOM 63 O HIS A 4 -5.675 -5.638 -0.579 1.00 0.00 O ATOM 64 CB HIS A 4 -7.597 -8.200 0.433 1.00 0.00 C ATOM 65 CG HIS A 4 -8.332 -8.578 1.690 1.00 0.00 C ATOM 66 ND1 HIS A 4 -9.693 -8.836 1.701 1.00 0.00 N ATOM 67 CD2 HIS A 4 -7.907 -8.746 2.986 1.00 0.00 C ATOM 68 CE1 HIS A 4 -10.038 -9.142 2.966 1.00 0.00 C ATOM 69 NE2 HIS A 4 -8.987 -9.103 3.789 1.00 0.00 N ATOM 0 H HIS A 4 -9.664 -7.112 -0.365 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.424 -6.156 1.133 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.025 -8.724 -0.422 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.553 -8.506 0.504 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.891 -8.620 3.329 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.042 -9.389 3.277 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.977 -9.294 4.791 1.00 0.00 H new ATOM 77 N ILE A 5 -6.973 -6.658 -2.104 1.00 0.00 N ATOM 78 CA ILE A 5 -6.077 -6.351 -3.220 1.00 0.00 C ATOM 79 C ILE A 5 -5.762 -4.853 -3.283 1.00 0.00 C ATOM 80 O ILE A 5 -4.633 -4.469 -3.576 1.00 0.00 O ATOM 81 CB ILE A 5 -6.723 -6.798 -4.548 1.00 0.00 C ATOM 82 CG1 ILE A 5 -5.640 -6.924 -5.634 1.00 0.00 C ATOM 83 CG2 ILE A 5 -7.772 -5.771 -4.995 1.00 0.00 C ATOM 84 CD1 ILE A 5 -4.708 -8.115 -5.346 1.00 0.00 C ATOM 0 H ILE A 5 -7.809 -7.181 -2.363 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.144 -6.892 -3.062 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.206 -7.763 -4.398 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.110 -7.053 -6.609 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.057 -6.004 -5.680 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.222 -6.095 -5.933 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.546 -5.685 -4.232 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.294 -4.802 -5.138 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.952 -8.182 -6.128 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.221 -7.971 -4.381 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.291 -9.036 -5.324 1.00 0.00 H new ATOM 96 N PHE A 6 -6.763 -4.022 -3.002 1.00 0.00 N ATOM 97 CA PHE A 6 -6.587 -2.573 -3.021 1.00 0.00 C ATOM 98 C PHE A 6 -5.676 -2.112 -1.884 1.00 0.00 C ATOM 99 O PHE A 6 -4.832 -1.234 -2.063 1.00 0.00 O ATOM 100 CB PHE A 6 -7.946 -1.880 -2.916 1.00 0.00 C ATOM 101 CG PHE A 6 -7.750 -0.382 -2.880 1.00 0.00 C ATOM 102 CD1 PHE A 6 -7.397 0.306 -4.046 1.00 0.00 C ATOM 103 CD2 PHE A 6 -7.921 0.318 -1.679 1.00 0.00 C ATOM 104 CE1 PHE A 6 -7.214 1.694 -4.012 1.00 0.00 C ATOM 105 CE2 PHE A 6 -7.739 1.705 -1.645 1.00 0.00 C ATOM 106 CZ PHE A 6 -7.385 2.394 -2.812 1.00 0.00 C ATOM 0 H PHE A 6 -7.705 -4.328 -2.758 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.115 -2.301 -3.965 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.572 -2.155 -3.765 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.466 -2.211 -2.017 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.266 -0.233 -4.972 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.193 -0.213 -0.779 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.941 2.225 -4.912 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.872 2.244 -0.719 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.244 3.464 -2.786 1.00 0.00 H new ATOM 116 N ARG A 7 -5.871 -2.700 -0.712 1.00 0.00 N ATOM 117 CA ARG A 7 -5.082 -2.342 0.462 1.00 0.00 C ATOM 118 C ARG A 7 -3.602 -2.653 0.244 1.00 0.00 C ATOM 119 O ARG A 7 -2.729 -1.919 0.710 1.00 0.00 O ATOM 120 CB ARG A 7 -5.592 -3.105 1.687 1.00 0.00 C ATOM 121 CG ARG A 7 -4.828 -2.642 2.931 1.00 0.00 C ATOM 122 CD ARG A 7 -5.409 -3.324 4.170 1.00 0.00 C ATOM 123 NE ARG A 7 -6.762 -2.843 4.424 1.00 0.00 N ATOM 124 CZ ARG A 7 -7.560 -3.458 5.291 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.137 -4.514 5.930 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.765 -3.005 5.502 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.568 -3.427 -0.547 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.189 -1.270 0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.660 -2.932 1.818 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.458 -4.177 1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.770 -2.884 2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.899 -1.559 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.421 -4.405 4.027 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.776 -3.124 5.034 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.102 -2.020 3.927 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.195 -4.867 5.764 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.749 -4.986 6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.094 -2.179 5.002 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.378 -3.476 6.167 1.00 0.00 H new ATOM 140 N GLY A 8 -3.321 -3.747 -0.455 1.00 0.00 N ATOM 141 CA GLY A 8 -1.941 -4.146 -0.723 1.00 0.00 C ATOM 142 C GLY A 8 -1.137 -2.999 -1.337 1.00 0.00 C ATOM 143 O GLY A 8 0.054 -2.852 -1.063 1.00 0.00 O ATOM 0 H GLY A 8 -4.026 -4.372 -0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.467 -4.469 0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.933 -5.001 -1.399 1.00 0.00 H new ATOM 147 N ILE A 9 -1.801 -2.185 -2.151 1.00 0.00 N ATOM 148 CA ILE A 9 -1.140 -1.047 -2.789 1.00 0.00 C ATOM 149 C ILE A 9 -0.682 -0.038 -1.735 1.00 0.00 C ATOM 150 O ILE A 9 0.417 0.511 -1.824 1.00 0.00 O ATOM 151 CB ILE A 9 -2.087 -0.373 -3.795 1.00 0.00 C ATOM 152 CG1 ILE A 9 -2.293 -1.296 -5.006 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.489 0.957 -4.269 1.00 0.00 C ATOM 154 CD1 ILE A 9 -3.040 -2.566 -4.590 1.00 0.00 C ATOM 0 H ILE A 9 -2.788 -2.289 -2.385 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.264 -1.412 -3.326 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.044 -0.184 -3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.856 -0.772 -5.779 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.328 -1.560 -5.438 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.167 1.427 -4.981 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.346 1.617 -3.414 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.528 0.773 -4.750 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.178 -3.209 -5.460 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.462 -3.097 -3.834 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.013 -2.298 -4.180 1.00 0.00 H new ATOM 166 N VAL A 10 -1.540 0.215 -0.755 1.00 0.00 N ATOM 167 CA VAL A 10 -1.220 1.177 0.293 1.00 0.00 C ATOM 168 C VAL A 10 0.050 0.763 1.039 1.00 0.00 C ATOM 169 O VAL A 10 0.936 1.585 1.265 1.00 0.00 O ATOM 170 CB VAL A 10 -2.381 1.266 1.289 1.00 0.00 C ATOM 171 CG1 VAL A 10 -1.997 2.191 2.449 1.00 0.00 C ATOM 172 CG2 VAL A 10 -3.623 1.822 0.585 1.00 0.00 C ATOM 0 H VAL A 10 -2.454 -0.227 -0.663 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.056 2.148 -0.173 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.598 0.270 1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.825 2.252 3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.117 1.794 2.955 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.776 3.186 2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.447 1.884 1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.405 2.816 0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.902 1.162 -0.237 1.00 0.00 H new ATOM 182 N HIS A 11 0.135 -0.510 1.411 1.00 0.00 N ATOM 183 CA HIS A 11 1.311 -1.006 2.122 1.00 0.00 C ATOM 184 C HIS A 11 2.560 -0.860 1.257 1.00 0.00 C ATOM 185 O HIS A 11 3.594 -0.375 1.717 1.00 0.00 O ATOM 186 CB HIS A 11 1.112 -2.477 2.493 1.00 0.00 C ATOM 187 CG HIS A 11 0.054 -2.586 3.555 1.00 0.00 C ATOM 188 ND1 HIS A 11 0.195 -1.995 4.802 1.00 0.00 N ATOM 189 CD2 HIS A 11 -1.168 -3.212 3.574 1.00 0.00 C ATOM 190 CE1 HIS A 11 -0.912 -2.276 5.512 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.777 -3.015 4.810 1.00 0.00 N ATOM 0 H HIS A 11 -0.586 -1.210 1.236 1.00 0.00 H new ATOM 0 HA HIS A 11 1.442 -0.417 3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.819 -3.049 1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.049 -2.903 2.853 1.00 0.00 H new ATOM 0 HD1 HIS A 11 0.993 -1.447 5.122 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.592 -3.772 2.754 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.082 -1.945 6.526 1.00 0.00 H new ATOM 199 N VAL A 12 2.449 -1.290 0.007 1.00 0.00 N ATOM 200 CA VAL A 12 3.573 -1.213 -0.920 1.00 0.00 C ATOM 201 C VAL A 12 3.999 0.241 -1.109 1.00 0.00 C ATOM 202 O VAL A 12 5.186 0.562 -1.062 1.00 0.00 O ATOM 203 CB VAL A 12 3.192 -1.817 -2.275 1.00 0.00 C ATOM 204 CG1 VAL A 12 4.332 -1.606 -3.274 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.937 -3.318 -2.110 1.00 0.00 C ATOM 0 H VAL A 12 1.599 -1.693 -0.387 1.00 0.00 H new ATOM 0 HA VAL A 12 4.404 -1.780 -0.501 1.00 0.00 H new ATOM 0 HB VAL A 12 2.290 -1.329 -2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.057 -2.037 -4.237 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.518 -0.539 -3.394 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.235 -2.092 -2.904 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.666 -3.749 -3.074 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.840 -3.802 -1.737 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.124 -3.473 -1.401 1.00 0.00 H new ATOM 215 N GLY A 13 3.021 1.117 -1.317 1.00 0.00 N ATOM 216 CA GLY A 13 3.303 2.536 -1.505 1.00 0.00 C ATOM 217 C GLY A 13 3.817 3.170 -0.215 1.00 0.00 C ATOM 218 O GLY A 13 4.626 4.097 -0.245 1.00 0.00 O ATOM 0 H GLY A 13 2.032 0.871 -1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.043 2.661 -2.295 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.399 3.050 -1.831 1.00 0.00 H new ATOM 222 N LYS A 14 3.327 2.669 0.914 1.00 0.00 N ATOM 223 CA LYS A 14 3.732 3.197 2.214 1.00 0.00 C ATOM 224 C LYS A 14 5.234 3.019 2.421 1.00 0.00 C ATOM 225 O LYS A 14 5.920 3.941 2.864 1.00 0.00 O ATOM 226 CB LYS A 14 2.977 2.477 3.336 1.00 0.00 C ATOM 227 CG LYS A 14 3.317 3.122 4.683 1.00 0.00 C ATOM 228 CD LYS A 14 2.538 2.420 5.797 1.00 0.00 C ATOM 229 CE LYS A 14 2.864 3.076 7.139 1.00 0.00 C ATOM 230 NZ LYS A 14 2.091 2.406 8.222 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.654 1.904 0.957 1.00 0.00 H new ATOM 0 HA LYS A 14 3.492 4.260 2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.903 2.530 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.246 1.421 3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.388 3.050 4.873 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.068 4.183 4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.468 2.481 5.601 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.797 1.362 5.825 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.932 3.002 7.342 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.618 4.137 7.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.313 2.853 9.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.073 2.498 8.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.346 1.398 8.259 1.00 0.00 H new ATOM 244 N THR A 15 5.738 1.832 2.102 1.00 0.00 N ATOM 245 CA THR A 15 7.161 1.552 2.260 1.00 0.00 C ATOM 246 C THR A 15 7.982 2.317 1.226 1.00 0.00 C ATOM 247 O THR A 15 9.049 2.847 1.536 1.00 0.00 O ATOM 248 CB THR A 15 7.415 0.050 2.104 1.00 0.00 C ATOM 249 OG1 THR A 15 6.812 -0.405 0.900 1.00 0.00 O ATOM 250 CG2 THR A 15 6.813 -0.698 3.294 1.00 0.00 C ATOM 0 H THR A 15 5.189 1.054 1.736 1.00 0.00 H new ATOM 0 HA THR A 15 7.465 1.875 3.256 1.00 0.00 H new ATOM 0 HB THR A 15 8.488 -0.137 2.068 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.220 0.292 0.547 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.995 -1.767 3.182 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.275 -0.346 4.216 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.739 -0.515 3.334 1.00 0.00 H new ATOM 258 N ILE A 16 7.475 2.370 0.000 1.00 0.00 N ATOM 259 CA ILE A 16 8.171 3.076 -1.072 1.00 0.00 C ATOM 260 C ILE A 16 8.226 4.574 -0.776 1.00 0.00 C ATOM 261 O ILE A 16 9.263 5.213 -0.949 1.00 0.00 O ATOM 262 CB ILE A 16 7.459 2.835 -2.408 1.00 0.00 C ATOM 263 CG1 ILE A 16 7.614 1.362 -2.806 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.077 3.726 -3.495 1.00 0.00 C ATOM 265 CD1 ILE A 16 6.690 1.049 -3.985 1.00 0.00 C ATOM 0 H ILE A 16 6.593 1.938 -0.276 1.00 0.00 H new ATOM 0 HA ILE A 16 9.190 2.694 -1.135 1.00 0.00 H new ATOM 0 HB ILE A 16 6.402 3.078 -2.303 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.649 1.155 -3.077 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.372 0.719 -1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.567 3.551 -4.442 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.968 4.773 -3.213 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.135 3.488 -3.603 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.801 0.002 -4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.656 1.239 -3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.954 1.682 -4.832 1.00 0.00 H new ATOM 277 N HIS A 17 7.099 5.124 -0.335 1.00 0.00 N ATOM 278 CA HIS A 17 7.024 6.547 -0.023 1.00 0.00 C ATOM 279 C HIS A 17 7.982 6.900 1.109 1.00 0.00 C ATOM 280 O HIS A 17 8.620 7.953 1.089 1.00 0.00 O ATOM 281 CB HIS A 17 5.596 6.918 0.381 1.00 0.00 C ATOM 282 CG HIS A 17 4.699 6.846 -0.825 1.00 0.00 C ATOM 283 ND1 HIS A 17 4.945 5.977 -1.877 1.00 0.00 N ATOM 284 CD2 HIS A 17 3.552 7.523 -1.159 1.00 0.00 C ATOM 285 CE1 HIS A 17 3.968 6.154 -2.785 1.00 0.00 C ATOM 286 NE2 HIS A 17 3.092 7.085 -2.396 1.00 0.00 N ATOM 0 H HIS A 17 6.231 4.610 -0.186 1.00 0.00 H new ATOM 0 HA HIS A 17 7.309 7.109 -0.912 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.238 6.239 1.155 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.575 7.923 0.803 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.079 8.281 -0.553 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.900 5.610 -3.715 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.264 7.405 -2.898 1.00 0.00 H new ATOM 294 N ARG A 18 8.074 6.016 2.097 1.00 0.00 N ATOM 295 CA ARG A 18 8.956 6.245 3.235 1.00 0.00 C ATOM 296 C ARG A 18 10.414 6.278 2.784 1.00 0.00 C ATOM 297 O ARG A 18 11.193 7.118 3.232 1.00 0.00 O ATOM 298 CB ARG A 18 8.759 5.137 4.277 1.00 0.00 C ATOM 299 CG ARG A 18 7.394 5.297 4.975 1.00 0.00 C ATOM 300 CD ARG A 18 7.524 6.221 6.193 1.00 0.00 C ATOM 301 NE ARG A 18 8.313 5.572 7.232 1.00 0.00 N ATOM 302 CZ ARG A 18 8.572 6.181 8.385 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.113 7.384 8.603 1.00 0.00 N ATOM 304 NH2 ARG A 18 9.281 5.578 9.298 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.552 5.140 2.133 1.00 0.00 H new ATOM 0 HA ARG A 18 8.707 7.208 3.680 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.817 4.161 3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.560 5.176 5.015 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.666 5.707 4.275 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.021 4.322 5.288 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.996 7.158 5.899 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.535 6.469 6.578 1.00 0.00 H new ATOM 0 HE ARG A 18 8.674 4.632 7.071 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.557 7.855 7.889 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.311 7.853 9.487 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.638 4.638 9.128 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.479 6.047 10.182 1.00 0.00 H new ATOM 318 N LEU A 19 10.776 5.362 1.891 1.00 0.00 N ATOM 319 CA LEU A 19 12.144 5.307 1.390 1.00 0.00 C ATOM 320 C LEU A 19 12.492 6.598 0.652 1.00 0.00 C ATOM 321 O LEU A 19 13.576 7.153 0.832 1.00 0.00 O ATOM 322 CB LEU A 19 12.310 4.107 0.448 1.00 0.00 C ATOM 323 CG LEU A 19 13.742 4.050 -0.104 1.00 0.00 C ATOM 324 CD1 LEU A 19 14.753 3.926 1.050 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.876 2.843 -1.042 1.00 0.00 C ATOM 0 H LEU A 19 10.150 4.656 1.504 1.00 0.00 H new ATOM 0 HA LEU A 19 12.821 5.193 2.237 1.00 0.00 H new ATOM 0 HB2 LEU A 19 12.083 3.184 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.599 4.182 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 19 13.950 4.968 -0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.764 3.887 0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.660 4.789 1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.552 3.015 1.613 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.891 2.799 -1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.661 1.928 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.171 2.943 -1.867 1.00 0.00 H new ATOM 337 N VAL A 20 11.571 7.066 -0.185 1.00 0.00 N ATOM 338 CA VAL A 20 11.801 8.286 -0.949 1.00 0.00 C ATOM 339 C VAL A 20 11.978 9.481 -0.017 1.00 0.00 C ATOM 340 O VAL A 20 12.887 10.291 -0.198 1.00 0.00 O ATOM 341 CB VAL A 20 10.623 8.540 -1.892 1.00 0.00 C ATOM 342 CG1 VAL A 20 10.819 9.875 -2.613 1.00 0.00 C ATOM 343 CG2 VAL A 20 10.541 7.411 -2.921 1.00 0.00 C ATOM 0 H VAL A 20 10.667 6.623 -0.350 1.00 0.00 H new ATOM 0 HA VAL A 20 12.713 8.160 -1.532 1.00 0.00 H new ATOM 0 HB VAL A 20 9.699 8.574 -1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.979 10.053 -3.284 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.875 10.680 -1.880 1.00 0.00 H new ATOM 0 HG13 VAL A 20 11.743 9.845 -3.190 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.702 7.591 -3.593 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.466 7.376 -3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.397 6.460 -2.407 1.00 0.00 H new ATOM 353 N THR A 21 11.105 9.585 0.979 1.00 0.00 N ATOM 354 CA THR A 21 11.179 10.687 1.932 1.00 0.00 C ATOM 355 C THR A 21 12.449 10.586 2.768 1.00 0.00 C ATOM 356 O THR A 21 12.497 9.860 3.760 1.00 0.00 O ATOM 357 CB THR A 21 9.955 10.660 2.852 1.00 0.00 C ATOM 358 OG1 THR A 21 9.779 9.347 3.364 1.00 0.00 O ATOM 359 CG2 THR A 21 8.713 11.075 2.064 1.00 0.00 C ATOM 0 H THR A 21 10.344 8.926 1.147 1.00 0.00 H new ATOM 0 HA THR A 21 11.197 11.625 1.377 1.00 0.00 H new ATOM 0 HB THR A 21 10.105 11.355 3.678 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.640 8.879 3.366 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.843 11.055 2.720 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.850 12.083 1.673 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.559 10.383 1.236 1.00 0.00 H new ATOM 367 N GLY A 22 13.478 11.324 2.359 1.00 0.00 N ATOM 368 CA GLY A 22 14.747 11.313 3.079 1.00 0.00 C ATOM 369 C GLY A 22 14.587 11.909 4.473 1.00 0.00 C ATOM 370 O GLY A 22 15.545 11.990 5.240 1.00 0.00 O ATOM 0 H GLY A 22 13.458 11.932 1.540 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.117 10.291 3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.492 11.880 2.520 1.00 0.00 H new HETATM 374 N NH2 A 23 13.342 12.339 4.811 1.00 0.00 N TER 377 NH2 A 23