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 Set 1.1: A 17 HIS : no HE2:sc= -0.478 K(o=0.53,f=-1.5) USER MOD Set 1.2: A 21 THR OG1 : rot 81:sc= 1 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.315 K(o=-0.31,f=-1.3) USER MOD Single : A 11 HIS : no HD1:sc=-0.00831 X(o=-0.0083,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.69! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -3.533 14.037 -1.596 1.00 0.00 N ATOM 2 CA PHE A 1 -2.157 13.635 -2.007 1.00 0.00 C ATOM 3 C PHE A 1 -1.398 13.052 -0.812 1.00 0.00 C ATOM 4 O PHE A 1 -0.919 11.936 -0.853 1.00 0.00 O ATOM 5 CB PHE A 1 -1.495 14.926 -2.489 1.00 0.00 C ATOM 6 CG PHE A 1 -0.099 14.624 -2.977 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.105 14.208 -4.297 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.990 14.759 -2.108 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.400 13.928 -4.750 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.285 14.479 -2.560 1.00 0.00 C ATOM 11 CZ PHE A 1 2.491 14.063 -3.881 1.00 0.00 C ATOM 0 H1 PHE A 1 -4.039 14.431 -2.415 1.00 0.00 H new ATOM 0 H2 PHE A 1 -4.046 13.205 -1.240 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.475 14.755 -0.846 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.163 12.868 -2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.084 15.372 -3.291 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.459 15.653 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.736 14.103 -4.966 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.831 15.079 -1.089 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.558 13.608 -5.769 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.125 14.584 -1.890 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.490 13.846 -4.230 1.00 0.00 H new ATOM 23 N PHE A 2 -1.283 13.800 0.251 1.00 0.00 N ATOM 24 CA PHE A 2 -0.556 13.288 1.448 1.00 0.00 C ATOM 25 C PHE A 2 -1.248 12.036 1.990 1.00 0.00 C ATOM 26 O PHE A 2 -0.613 11.121 2.478 1.00 0.00 O ATOM 27 CB PHE A 2 -0.620 14.424 2.468 1.00 0.00 C ATOM 28 CG PHE A 2 0.743 15.057 2.605 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.708 14.471 3.432 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.043 16.231 1.903 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.973 15.058 3.558 1.00 0.00 C ATOM 32 CE2 PHE A 2 2.308 16.819 2.030 1.00 0.00 C ATOM 33 CZ PHE A 2 3.272 16.232 2.858 1.00 0.00 C ATOM 0 H PHE A 2 -1.661 14.743 0.343 1.00 0.00 H new ATOM 0 HA PHE A 2 0.472 13.007 1.219 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.349 15.170 2.151 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.954 14.042 3.433 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.477 13.565 3.973 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.299 16.683 1.264 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.718 14.605 4.195 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.539 17.725 1.489 1.00 0.00 H new ATOM 0 HZ PHE A 2 4.247 16.686 2.957 1.00 0.00 H new ATOM 43 N HIS A 3 -2.547 11.988 1.905 1.00 0.00 N ATOM 44 CA HIS A 3 -3.286 10.796 2.413 1.00 0.00 C ATOM 45 C HIS A 3 -2.955 9.568 1.559 1.00 0.00 C ATOM 46 O HIS A 3 -3.038 8.444 2.013 1.00 0.00 O ATOM 47 CB HIS A 3 -4.765 11.159 2.280 1.00 0.00 C ATOM 48 CG HIS A 3 -5.426 11.079 3.628 1.00 0.00 C ATOM 49 ND1 HIS A 3 -5.965 12.191 4.255 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.644 10.026 4.482 1.00 0.00 C ATOM 51 CE1 HIS A 3 -6.476 11.787 5.432 1.00 0.00 C ATOM 52 NE2 HIS A 3 -6.307 10.475 5.620 1.00 0.00 N ATOM 0 H HIS A 3 -3.131 12.723 1.506 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.019 10.551 3.441 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.868 12.165 1.872 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.255 10.480 1.582 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.346 9.004 4.298 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.963 12.443 6.138 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.601 9.921 6.425 1.00 0.00 H new ATOM 60 N HIS A 4 -2.581 9.775 0.326 1.00 0.00 N ATOM 61 CA HIS A 4 -2.246 8.621 -0.556 1.00 0.00 C ATOM 62 C HIS A 4 -0.897 8.021 -0.160 1.00 0.00 C ATOM 63 O HIS A 4 -0.684 6.829 -0.257 1.00 0.00 O ATOM 64 CB HIS A 4 -2.171 9.205 -1.966 1.00 0.00 C ATOM 65 CG HIS A 4 -3.513 9.087 -2.632 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.702 8.347 -3.789 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.743 9.612 -2.319 1.00 0.00 C ATOM 68 CE1 HIS A 4 -5.002 8.445 -4.126 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.681 9.206 -3.264 1.00 0.00 N ATOM 0 H HIS A 4 -2.493 10.693 -0.109 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.985 7.823 -0.481 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.866 10.251 -1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.416 8.677 -2.549 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.951 10.244 -1.468 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.442 7.966 -4.988 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.674 9.440 -3.292 1.00 0.00 H new ATOM 77 N ILE A 5 0.014 8.835 0.294 1.00 0.00 N ATOM 78 CA ILE A 5 1.347 8.297 0.703 1.00 0.00 C ATOM 79 C ILE A 5 1.156 7.390 1.914 1.00 0.00 C ATOM 80 O ILE A 5 1.874 6.430 2.113 1.00 0.00 O ATOM 81 CB ILE A 5 2.222 9.517 1.055 1.00 0.00 C ATOM 82 CG1 ILE A 5 1.968 9.957 2.502 1.00 0.00 C ATOM 83 CG2 ILE A 5 1.899 10.680 0.119 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.898 9.186 3.440 1.00 0.00 C ATOM 0 H ILE A 5 -0.102 9.843 0.400 1.00 0.00 H new ATOM 0 HA ILE A 5 1.820 7.711 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 5 3.268 9.232 0.942 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.139 11.029 2.603 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.928 9.774 2.772 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.522 11.537 0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.096 10.383 -0.911 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.848 10.951 0.224 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.718 9.498 4.469 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.705 8.117 3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.935 9.392 3.175 1.00 0.00 H new ATOM 96 N PHE A 6 0.179 7.693 2.718 1.00 0.00 N ATOM 97 CA PHE A 6 -0.084 6.856 3.922 1.00 0.00 C ATOM 98 C PHE A 6 -0.612 5.484 3.500 1.00 0.00 C ATOM 99 O PHE A 6 -0.389 4.494 4.164 1.00 0.00 O ATOM 100 CB PHE A 6 -1.147 7.620 4.714 1.00 0.00 C ATOM 101 CG PHE A 6 -0.720 7.730 6.156 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.055 6.721 6.734 1.00 0.00 C ATOM 103 CD2 PHE A 6 -1.104 8.841 6.915 1.00 0.00 C ATOM 104 CE1 PHE A 6 0.447 6.820 8.073 1.00 0.00 C ATOM 105 CE2 PHE A 6 -0.712 8.941 8.253 1.00 0.00 C ATOM 106 CZ PHE A 6 0.064 7.931 8.833 1.00 0.00 C ATOM 0 H PHE A 6 -0.451 8.486 2.595 1.00 0.00 H new ATOM 0 HA PHE A 6 0.816 6.685 4.512 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.288 8.614 4.289 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.106 7.106 4.646 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.351 5.865 6.147 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.703 9.621 6.467 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.045 6.040 8.520 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.008 9.798 8.840 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.367 8.009 9.867 1.00 0.00 H new ATOM 116 N ARG A 7 -1.311 5.417 2.398 1.00 0.00 N ATOM 117 CA ARG A 7 -1.851 4.103 1.938 1.00 0.00 C ATOM 118 C ARG A 7 -0.798 3.352 1.119 1.00 0.00 C ATOM 119 O ARG A 7 -0.342 2.291 1.496 1.00 0.00 O ATOM 120 CB ARG A 7 -3.055 4.450 1.063 1.00 0.00 C ATOM 121 CG ARG A 7 -3.944 5.455 1.797 1.00 0.00 C ATOM 122 CD ARG A 7 -5.377 5.348 1.274 1.00 0.00 C ATOM 123 NE ARG A 7 -5.434 6.284 0.118 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.665 5.831 -1.084 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.311 4.616 -1.406 1.00 0.00 N ATOM 126 NH2 ARG A 7 -6.251 6.593 -1.966 1.00 0.00 N ATOM 0 H ARG A 7 -1.531 6.212 1.798 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.124 3.459 2.774 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.720 4.869 0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.622 3.548 0.831 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.922 5.261 2.869 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.566 6.467 1.649 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.611 4.328 0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.099 5.624 2.042 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.292 7.283 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.853 4.019 -0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.493 4.264 -2.346 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.528 7.542 -1.716 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.432 6.240 -2.906 1.00 0.00 H new ATOM 140 N ALA A 8 -0.416 3.895 -0.004 1.00 0.00 N ATOM 141 CA ALA A 8 0.602 3.216 -0.859 1.00 0.00 C ATOM 142 C ALA A 8 1.723 2.627 0.003 1.00 0.00 C ATOM 143 O ALA A 8 2.195 1.535 -0.240 1.00 0.00 O ATOM 144 CB ALA A 8 1.146 4.317 -1.769 1.00 0.00 C ATOM 0 H ALA A 8 -0.765 4.782 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 8 0.177 2.387 -1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.904 3.900 -2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.332 4.733 -2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.591 5.105 -1.161 1.00 0.00 H new ATOM 150 N ILE A 9 2.154 3.342 1.007 1.00 0.00 N ATOM 151 CA ILE A 9 3.247 2.818 1.878 1.00 0.00 C ATOM 152 C ILE A 9 2.688 1.819 2.893 1.00 0.00 C ATOM 153 O ILE A 9 3.265 0.778 3.135 1.00 0.00 O ATOM 154 CB ILE A 9 3.808 4.048 2.590 1.00 0.00 C ATOM 155 CG1 ILE A 9 4.432 4.992 1.560 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.875 3.616 3.597 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.457 6.413 2.122 1.00 0.00 C ATOM 0 H ILE A 9 1.798 4.263 1.262 1.00 0.00 H new ATOM 0 HA ILE A 9 4.012 2.291 1.307 1.00 0.00 H new ATOM 0 HB ILE A 9 3.002 4.562 3.115 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.444 4.667 1.319 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.859 4.966 0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.274 4.495 4.104 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.431 2.944 4.331 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.681 3.101 3.074 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.901 7.086 1.389 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.439 6.736 2.341 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.048 6.432 3.037 1.00 0.00 H new ATOM 169 N VAL A 10 1.572 2.127 3.493 1.00 0.00 N ATOM 170 CA VAL A 10 0.985 1.189 4.492 1.00 0.00 C ATOM 171 C VAL A 10 0.486 -0.081 3.797 1.00 0.00 C ATOM 172 O VAL A 10 0.748 -1.182 4.232 1.00 0.00 O ATOM 173 CB VAL A 10 -0.184 1.950 5.117 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.093 0.970 5.860 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.354 2.991 6.103 1.00 0.00 C ATOM 0 H VAL A 10 1.042 2.984 3.336 1.00 0.00 H new ATOM 0 HA VAL A 10 1.714 0.878 5.240 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.752 2.450 4.332 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.926 1.513 6.306 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.476 0.227 5.160 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.525 0.470 6.645 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.479 3.534 6.549 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.922 2.490 6.887 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.002 3.691 5.576 1.00 0.00 H new ATOM 185 N HIS A 11 -0.237 0.067 2.722 1.00 0.00 N ATOM 186 CA HIS A 11 -0.758 -1.131 2.002 1.00 0.00 C ATOM 187 C HIS A 11 0.394 -2.043 1.565 1.00 0.00 C ATOM 188 O HIS A 11 0.408 -3.222 1.861 1.00 0.00 O ATOM 189 CB HIS A 11 -1.488 -0.571 0.782 1.00 0.00 C ATOM 190 CG HIS A 11 -2.972 -0.670 0.997 1.00 0.00 C ATOM 191 ND1 HIS A 11 -3.828 -1.169 0.028 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.768 -0.339 2.065 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.077 -1.123 0.527 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.097 -0.625 1.766 1.00 0.00 N ATOM 0 H HIS A 11 -0.490 0.965 2.310 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.412 -1.734 2.632 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.202 0.468 0.619 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.202 -1.125 -0.112 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.416 0.080 2.996 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.956 -1.449 -0.009 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.911 -0.484 2.364 1.00 0.00 H new ATOM 202 N VAL A 12 1.354 -1.513 0.859 1.00 0.00 N ATOM 203 CA VAL A 12 2.495 -2.359 0.401 1.00 0.00 C ATOM 204 C VAL A 12 3.146 -3.074 1.588 1.00 0.00 C ATOM 205 O VAL A 12 3.480 -4.240 1.515 1.00 0.00 O ATOM 206 CB VAL A 12 3.479 -1.383 -0.243 1.00 0.00 C ATOM 207 CG1 VAL A 12 3.869 -0.306 0.771 1.00 0.00 C ATOM 208 CG2 VAL A 12 4.733 -2.141 -0.685 1.00 0.00 C ATOM 0 H VAL A 12 1.399 -0.533 0.579 1.00 0.00 H new ATOM 0 HA VAL A 12 2.175 -3.135 -0.294 1.00 0.00 H new ATOM 0 HB VAL A 12 3.011 -0.915 -1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.571 0.390 0.311 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.977 0.235 1.088 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.337 -0.774 1.637 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.435 -1.446 -1.144 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.200 -2.609 0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.458 -2.909 -1.408 1.00 0.00 H new ATOM 218 N ALA A 13 3.334 -2.386 2.680 1.00 0.00 N ATOM 219 CA ALA A 13 3.970 -3.029 3.867 1.00 0.00 C ATOM 220 C ALA A 13 2.946 -3.865 4.642 1.00 0.00 C ATOM 221 O ALA A 13 3.219 -4.977 5.050 1.00 0.00 O ATOM 222 CB ALA A 13 4.471 -1.867 4.724 1.00 0.00 C ATOM 0 H ALA A 13 3.075 -1.407 2.803 1.00 0.00 H new ATOM 0 HA ALA A 13 4.775 -3.707 3.582 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.954 -2.257 5.620 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.188 -1.277 4.153 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.629 -1.237 5.011 1.00 0.00 H new ATOM 228 N LYS A 14 1.772 -3.335 4.855 1.00 0.00 N ATOM 229 CA LYS A 14 0.734 -4.095 5.612 1.00 0.00 C ATOM 230 C LYS A 14 0.206 -5.266 4.778 1.00 0.00 C ATOM 231 O LYS A 14 0.138 -6.385 5.242 1.00 0.00 O ATOM 232 CB LYS A 14 -0.380 -3.083 5.876 1.00 0.00 C ATOM 233 CG LYS A 14 -1.608 -3.808 6.432 1.00 0.00 C ATOM 234 CD LYS A 14 -1.315 -4.294 7.853 1.00 0.00 C ATOM 235 CE LYS A 14 -1.118 -3.089 8.776 1.00 0.00 C ATOM 236 NZ LYS A 14 -0.948 -3.671 10.137 1.00 0.00 N ATOM 0 H LYS A 14 1.486 -2.409 4.538 1.00 0.00 H new ATOM 0 HA LYS A 14 1.131 -4.521 6.533 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.039 -2.328 6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.639 -2.562 4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.468 -3.138 6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.865 -4.653 5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.138 -4.911 8.214 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.422 -4.919 7.858 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.244 -2.506 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.976 -2.418 8.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.808 -2.905 10.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.798 -4.214 10.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.120 -4.300 10.145 1.00 0.00 H new ATOM 250 N THR A 15 -0.174 -5.017 3.555 1.00 0.00 N ATOM 251 CA THR A 15 -0.704 -6.119 2.698 1.00 0.00 C ATOM 252 C THR A 15 0.318 -7.248 2.582 1.00 0.00 C ATOM 253 O THR A 15 0.106 -8.338 3.071 1.00 0.00 O ATOM 254 CB THR A 15 -0.917 -5.493 1.335 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.634 -4.274 1.471 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.699 -6.464 0.454 1.00 0.00 C ATOM 0 H THR A 15 -0.141 -4.099 3.111 1.00 0.00 H new ATOM 0 HA THR A 15 -1.617 -6.545 3.113 1.00 0.00 H new ATOM 0 HB THR A 15 0.048 -5.282 0.874 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.767 -3.873 0.587 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.855 -6.019 -0.529 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.137 -7.392 0.347 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.664 -6.676 0.914 1.00 0.00 H new ATOM 264 N ILE A 16 1.426 -7.001 1.937 1.00 0.00 N ATOM 265 CA ILE A 16 2.451 -8.073 1.808 1.00 0.00 C ATOM 266 C ILE A 16 2.659 -8.715 3.172 1.00 0.00 C ATOM 267 O ILE A 16 2.639 -9.921 3.314 1.00 0.00 O ATOM 268 CB ILE A 16 3.722 -7.364 1.341 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.492 -6.767 -0.050 1.00 0.00 C ATOM 270 CG2 ILE A 16 4.872 -8.371 1.281 1.00 0.00 C ATOM 271 CD1 ILE A 16 4.630 -5.801 -0.386 1.00 0.00 C ATOM 0 H ILE A 16 1.663 -6.112 1.498 1.00 0.00 H new ATOM 0 HA ILE A 16 2.163 -8.859 1.110 1.00 0.00 H new ATOM 0 HB ILE A 16 3.973 -6.566 2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.443 -7.561 -0.795 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.536 -6.244 -0.079 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.780 -7.867 0.948 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.035 -8.796 2.271 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.622 -9.168 0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.466 -5.376 -1.376 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.657 -5.000 0.353 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.579 -6.338 -0.374 1.00 0.00 H new ATOM 283 N HIS A 17 2.834 -7.916 4.185 1.00 0.00 N ATOM 284 CA HIS A 17 3.012 -8.485 5.543 1.00 0.00 C ATOM 285 C HIS A 17 1.718 -9.180 5.959 1.00 0.00 C ATOM 286 O HIS A 17 1.715 -10.065 6.792 1.00 0.00 O ATOM 287 CB HIS A 17 3.307 -7.288 6.448 1.00 0.00 C ATOM 288 CG HIS A 17 3.812 -7.774 7.778 1.00 0.00 C ATOM 289 ND1 HIS A 17 3.027 -8.530 8.634 1.00 0.00 N ATOM 290 CD2 HIS A 17 5.018 -7.617 8.414 1.00 0.00 C ATOM 291 CE1 HIS A 17 3.764 -8.798 9.728 1.00 0.00 C ATOM 292 NE2 HIS A 17 4.986 -8.265 9.645 1.00 0.00 N ATOM 0 H HIS A 17 2.861 -6.898 4.130 1.00 0.00 H new ATOM 0 HA HIS A 17 3.814 -9.221 5.596 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.049 -6.640 5.981 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.405 -6.692 6.586 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.066 -8.829 8.466 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.863 -7.073 8.019 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.410 -9.374 10.570 1.00 0.00 H new ATOM 300 N ARG A 18 0.616 -8.798 5.367 1.00 0.00 N ATOM 301 CA ARG A 18 -0.674 -9.454 5.715 1.00 0.00 C ATOM 302 C ARG A 18 -0.778 -10.780 4.965 1.00 0.00 C ATOM 303 O ARG A 18 -1.061 -11.812 5.542 1.00 0.00 O ATOM 304 CB ARG A 18 -1.760 -8.483 5.254 1.00 0.00 C ATOM 305 CG ARG A 18 -3.132 -9.019 5.670 1.00 0.00 C ATOM 306 CD ARG A 18 -3.884 -9.511 4.430 1.00 0.00 C ATOM 307 NE ARG A 18 -5.286 -9.717 4.888 1.00 0.00 N ATOM 308 CZ ARG A 18 -6.098 -8.700 4.982 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.631 -7.482 4.921 1.00 0.00 N ATOM 310 NH2 ARG A 18 -7.377 -8.900 5.139 1.00 0.00 N ATOM 0 H ARG A 18 0.556 -8.064 4.662 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.765 -9.669 6.780 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.594 -7.499 5.693 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.718 -8.361 4.172 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.015 -9.834 6.385 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.704 -8.237 6.169 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.836 -8.780 3.623 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.453 -10.437 4.048 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.612 -10.653 5.128 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.630 -7.325 4.800 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.267 -6.688 4.995 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.742 -9.851 5.188 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.012 -8.105 5.213 1.00 0.00 H new ATOM 324 N LEU A 19 -0.533 -10.766 3.683 1.00 0.00 N ATOM 325 CA LEU A 19 -0.599 -12.032 2.906 1.00 0.00 C ATOM 326 C LEU A 19 0.599 -12.907 3.276 1.00 0.00 C ATOM 327 O LEU A 19 0.520 -14.119 3.273 1.00 0.00 O ATOM 328 CB LEU A 19 -0.546 -11.612 1.433 1.00 0.00 C ATOM 329 CG LEU A 19 0.887 -11.242 1.048 1.00 0.00 C ATOM 330 CD1 LEU A 19 1.668 -12.512 0.706 1.00 0.00 C ATOM 331 CD2 LEU A 19 0.864 -10.317 -0.170 1.00 0.00 C ATOM 0 H LEU A 19 -0.291 -9.935 3.143 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.500 -12.610 3.111 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.903 -12.425 0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.208 -10.763 1.264 1.00 0.00 H new ATOM 0 HG LEU A 19 1.367 -10.733 1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.689 -12.248 0.432 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.684 -13.173 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.188 -13.021 -0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.885 -10.053 -0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.383 -10.827 -1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.307 -9.412 0.071 1.00 0.00 H new ATOM 343 N VAL A 20 1.706 -12.298 3.611 1.00 0.00 N ATOM 344 CA VAL A 20 2.903 -13.097 3.997 1.00 0.00 C ATOM 345 C VAL A 20 2.690 -13.708 5.384 1.00 0.00 C ATOM 346 O VAL A 20 3.176 -14.782 5.683 1.00 0.00 O ATOM 347 CB VAL A 20 4.064 -12.104 4.022 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.249 -12.728 4.761 1.00 0.00 C ATOM 349 CG2 VAL A 20 4.478 -11.765 2.588 1.00 0.00 C ATOM 0 H VAL A 20 1.832 -11.286 3.634 1.00 0.00 H new ATOM 0 HA VAL A 20 3.093 -13.917 3.305 1.00 0.00 H new ATOM 0 HB VAL A 20 3.753 -11.193 4.534 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.079 -12.021 4.780 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.954 -12.970 5.782 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.559 -13.638 4.248 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.306 -11.057 2.606 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.790 -12.675 2.075 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.633 -11.322 2.060 1.00 0.00 H new ATOM 359 N THR A 21 1.967 -13.030 6.234 1.00 0.00 N ATOM 360 CA THR A 21 1.720 -13.572 7.603 1.00 0.00 C ATOM 361 C THR A 21 0.741 -14.745 7.534 1.00 0.00 C ATOM 362 O THR A 21 0.775 -15.645 8.351 1.00 0.00 O ATOM 363 CB THR A 21 1.111 -12.407 8.386 1.00 0.00 C ATOM 364 OG1 THR A 21 2.128 -11.468 8.703 1.00 0.00 O ATOM 365 CG2 THR A 21 0.479 -12.933 9.676 1.00 0.00 C ATOM 0 H THR A 21 1.537 -12.125 6.041 1.00 0.00 H new ATOM 0 HA THR A 21 2.630 -13.945 8.073 1.00 0.00 H new ATOM 0 HB THR A 21 0.345 -11.922 7.780 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.301 -10.898 7.925 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.045 -12.103 10.234 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.302 -13.653 9.431 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.243 -13.418 10.284 1.00 0.00 H new ATOM 373 N GLY A 22 -0.132 -14.742 6.565 1.00 0.00 N ATOM 374 CA GLY A 22 -1.114 -15.856 6.441 1.00 0.00 C ATOM 375 C GLY A 22 -1.571 -15.975 4.987 1.00 0.00 C ATOM 376 O GLY A 22 -2.767 -15.910 4.755 1.00 0.00 O ATOM 377 OXT GLY A 22 -0.717 -16.129 4.128 1.00 0.00 O ATOM 0 H GLY A 22 -0.208 -14.016 5.853 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.661 -16.792 6.769 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.971 -15.673 7.089 1.00 0.00 H new TER 381 GLY A 22