USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 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 Set 1.1: A 1 PHE N :NH3+ -150:sc= 1.3 (180deg=-0.0106) USER MOD Set 1.2: A 4 HIS : no HD1:sc= 0 K(o=1.3,f=0.13) USER MOD Single : A 3 HIS : no HD1:sc= -0.177 K(o=-0.18,f=-0.73) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 78:sc= 0.261 USER MOD Single : A 17 HIS : no HD1:sc= -0.593 X(o=-0.59,f=-0.59) USER MOD Single : A 21 THR OG1 : rot -42:sc= 0.077 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 15.306 0.014 0.070 1.00 0.00 N ATOM 2 CA PHE A 1 14.790 1.044 -0.874 1.00 0.00 C ATOM 3 C PHE A 1 13.689 0.439 -1.740 1.00 0.00 C ATOM 4 O PHE A 1 12.707 1.105 -2.066 1.00 0.00 O ATOM 5 CB PHE A 1 15.936 1.538 -1.762 1.00 0.00 C ATOM 6 CG PHE A 1 16.518 0.370 -2.523 1.00 0.00 C ATOM 7 CD1 PHE A 1 17.557 -0.382 -1.962 1.00 0.00 C ATOM 8 CD2 PHE A 1 16.022 0.042 -3.790 1.00 0.00 C ATOM 9 CE1 PHE A 1 18.098 -1.464 -2.666 1.00 0.00 C ATOM 10 CE2 PHE A 1 16.564 -1.040 -4.496 1.00 0.00 C ATOM 11 CZ PHE A 1 17.601 -1.792 -3.933 1.00 0.00 C ATOM 0 H1 PHE A 1 15.637 0.476 0.941 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.546 -0.657 0.301 1.00 0.00 H new ATOM 0 H3 PHE A 1 16.096 -0.497 -0.372 1.00 0.00 H new ATOM 0 HA PHE A 1 14.381 1.883 -0.311 1.00 0.00 H new ATOM 0 HB2 PHE A 1 15.572 2.295 -2.457 1.00 0.00 H new ATOM 0 HB3 PHE A 1 16.707 2.010 -1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 1 17.941 -0.127 -0.985 1.00 0.00 H new ATOM 0 HD2 PHE A 1 15.221 0.623 -4.223 1.00 0.00 H new ATOM 0 HE1 PHE A 1 18.898 -2.045 -2.232 1.00 0.00 H new ATOM 0 HE2 PHE A 1 16.182 -1.293 -5.474 1.00 0.00 H new ATOM 0 HZ PHE A 1 18.019 -2.627 -4.477 1.00 0.00 H new ATOM 23 N PHE A 2 13.857 -0.825 -2.108 1.00 0.00 N ATOM 24 CA PHE A 2 12.862 -1.503 -2.932 1.00 0.00 C ATOM 25 C PHE A 2 11.573 -1.706 -2.140 1.00 0.00 C ATOM 26 O PHE A 2 10.484 -1.365 -2.600 1.00 0.00 O ATOM 27 CB PHE A 2 13.411 -2.855 -3.398 1.00 0.00 C ATOM 28 CG PHE A 2 12.502 -3.434 -4.456 1.00 0.00 C ATOM 29 CD1 PHE A 2 12.618 -3.003 -5.785 1.00 0.00 C ATOM 30 CD2 PHE A 2 11.546 -4.396 -4.113 1.00 0.00 C ATOM 31 CE1 PHE A 2 11.777 -3.537 -6.768 1.00 0.00 C ATOM 32 CE2 PHE A 2 10.704 -4.929 -5.097 1.00 0.00 C ATOM 33 CZ PHE A 2 10.820 -4.499 -6.424 1.00 0.00 C ATOM 0 H PHE A 2 14.662 -1.397 -1.853 1.00 0.00 H new ATOM 0 HA PHE A 2 12.643 -0.887 -3.804 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.418 -2.732 -3.797 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.485 -3.540 -2.553 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.355 -2.260 -6.050 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.457 -4.728 -3.089 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.866 -3.207 -7.792 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.966 -5.671 -4.832 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.171 -4.910 -7.183 1.00 0.00 H new ATOM 43 N HIS A 3 11.720 -2.267 -0.945 1.00 0.00 N ATOM 44 CA HIS A 3 10.576 -2.527 -0.078 1.00 0.00 C ATOM 45 C HIS A 3 9.872 -1.223 0.297 1.00 0.00 C ATOM 46 O HIS A 3 8.649 -1.182 0.433 1.00 0.00 O ATOM 47 CB HIS A 3 11.022 -3.245 1.196 1.00 0.00 C ATOM 48 CG HIS A 3 9.809 -3.729 1.943 1.00 0.00 C ATOM 49 ND1 HIS A 3 8.639 -4.086 1.295 1.00 0.00 N ATOM 50 CD2 HIS A 3 9.572 -3.927 3.281 1.00 0.00 C ATOM 51 CE1 HIS A 3 7.756 -4.477 2.233 1.00 0.00 C ATOM 52 NE2 HIS A 3 8.275 -4.399 3.462 1.00 0.00 N ATOM 0 H HIS A 3 12.619 -2.550 -0.555 1.00 0.00 H new ATOM 0 HA HIS A 3 9.880 -3.162 -0.626 1.00 0.00 H new ATOM 0 HB2 HIS A 3 11.669 -4.086 0.946 1.00 0.00 H new ATOM 0 HB3 HIS A 3 11.604 -2.570 1.823 1.00 0.00 H new ATOM 0 HD2 HIS A 3 10.284 -3.744 4.073 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.752 -4.812 2.019 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.819 -4.635 4.343 1.00 0.00 H new ATOM 60 N HIS A 4 10.654 -0.160 0.455 1.00 0.00 N ATOM 61 CA HIS A 4 10.096 1.142 0.812 1.00 0.00 C ATOM 62 C HIS A 4 9.210 1.675 -0.312 1.00 0.00 C ATOM 63 O HIS A 4 8.112 2.173 -0.066 1.00 0.00 O ATOM 64 CB HIS A 4 11.227 2.135 1.086 1.00 0.00 C ATOM 65 CG HIS A 4 11.937 1.747 2.353 1.00 0.00 C ATOM 66 ND1 HIS A 4 13.094 0.986 2.348 1.00 0.00 N ATOM 67 CD2 HIS A 4 11.667 2.011 3.673 1.00 0.00 C ATOM 68 CE1 HIS A 4 13.475 0.816 3.628 1.00 0.00 C ATOM 69 NE2 HIS A 4 12.639 1.420 4.478 1.00 0.00 N ATOM 0 H HIS A 4 11.668 -0.172 0.343 1.00 0.00 H new ATOM 0 HA HIS A 4 9.490 1.022 1.710 1.00 0.00 H new ATOM 0 HB2 HIS A 4 11.928 2.144 0.251 1.00 0.00 H new ATOM 0 HB3 HIS A 4 10.826 3.144 1.176 1.00 0.00 H new ATOM 0 HD2 HIS A 4 10.829 2.589 4.033 1.00 0.00 H new ATOM 0 HE1 HIS A 4 14.350 0.259 3.931 1.00 0.00 H new ATOM 0 HE2 HIS A 4 12.699 1.443 5.496 1.00 0.00 H new ATOM 77 N ILE A 5 9.700 1.565 -1.542 1.00 0.00 N ATOM 78 CA ILE A 5 8.947 2.040 -2.700 1.00 0.00 C ATOM 79 C ILE A 5 7.650 1.248 -2.858 1.00 0.00 C ATOM 80 O ILE A 5 6.591 1.820 -3.111 1.00 0.00 O ATOM 81 CB ILE A 5 9.794 1.900 -3.974 1.00 0.00 C ATOM 82 CG1 ILE A 5 10.968 2.883 -3.917 1.00 0.00 C ATOM 83 CG2 ILE A 5 8.939 2.213 -5.207 1.00 0.00 C ATOM 84 CD1 ILE A 5 12.002 2.503 -4.978 1.00 0.00 C ATOM 0 H ILE A 5 10.607 1.155 -1.763 1.00 0.00 H new ATOM 0 HA ILE A 5 8.702 3.090 -2.543 1.00 0.00 H new ATOM 0 HB ILE A 5 10.168 0.878 -4.042 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.614 3.900 -4.087 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.424 2.865 -2.927 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.547 2.112 -6.106 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.101 1.517 -5.255 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.560 3.233 -5.138 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.838 3.202 -4.938 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.364 1.493 -4.788 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.542 2.543 -5.965 1.00 0.00 H new ATOM 96 N PHE A 6 7.743 -0.067 -2.694 1.00 0.00 N ATOM 97 CA PHE A 6 6.570 -0.932 -2.811 1.00 0.00 C ATOM 98 C PHE A 6 5.611 -0.693 -1.644 1.00 0.00 C ATOM 99 O PHE A 6 4.394 -0.784 -1.803 1.00 0.00 O ATOM 100 CB PHE A 6 7.007 -2.409 -2.853 1.00 0.00 C ATOM 101 CG PHE A 6 7.352 -2.807 -4.276 1.00 0.00 C ATOM 102 CD1 PHE A 6 8.414 -2.179 -4.939 1.00 0.00 C ATOM 103 CD2 PHE A 6 6.606 -3.796 -4.928 1.00 0.00 C ATOM 104 CE1 PHE A 6 8.729 -2.540 -6.254 1.00 0.00 C ATOM 105 CE2 PHE A 6 6.921 -4.157 -6.244 1.00 0.00 C ATOM 106 CZ PHE A 6 7.982 -3.529 -6.906 1.00 0.00 C ATOM 0 H PHE A 6 8.612 -0.557 -2.481 1.00 0.00 H new ATOM 0 HA PHE A 6 6.049 -0.693 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.870 -2.560 -2.205 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.207 -3.045 -2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.990 -1.416 -4.436 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.788 -4.281 -4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.548 -2.056 -6.766 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.345 -4.920 -6.748 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.225 -3.807 -7.921 1.00 0.00 H new ATOM 116 N ARG A 7 6.170 -0.402 -0.476 1.00 0.00 N ATOM 117 CA ARG A 7 5.355 -0.168 0.711 1.00 0.00 C ATOM 118 C ARG A 7 4.342 0.946 0.456 1.00 0.00 C ATOM 119 O ARG A 7 3.176 0.832 0.836 1.00 0.00 O ATOM 120 CB ARG A 7 6.250 0.221 1.894 1.00 0.00 C ATOM 121 CG ARG A 7 5.399 0.380 3.161 1.00 0.00 C ATOM 122 CD ARG A 7 6.296 0.786 4.332 1.00 0.00 C ATOM 123 NE ARG A 7 7.169 -0.317 4.711 1.00 0.00 N ATOM 124 CZ ARG A 7 8.135 -0.151 5.610 1.00 0.00 C ATOM 125 NH1 ARG A 7 8.317 1.016 6.164 1.00 0.00 N ATOM 126 NH2 ARG A 7 8.898 -1.156 5.941 1.00 0.00 N1+ ATOM 0 H ARG A 7 7.176 -0.323 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 7 4.819 -1.088 0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.013 -0.542 2.051 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.771 1.153 1.676 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.628 1.134 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.888 -0.556 3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.895 1.653 4.055 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.682 1.081 5.183 1.00 0.00 H new ATOM 0 HE ARG A 7 7.037 -1.232 4.280 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.718 1.801 5.908 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.058 1.143 6.853 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.754 -2.069 5.510 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.639 -1.028 6.630 1.00 0.00 H new ATOM 140 N GLY A 8 4.788 2.017 -0.193 1.00 0.00 N ATOM 141 CA GLY A 8 3.906 3.139 -0.496 1.00 0.00 C ATOM 142 C GLY A 8 2.758 2.711 -1.406 1.00 0.00 C ATOM 143 O GLY A 8 1.645 3.220 -1.296 1.00 0.00 O ATOM 0 H GLY A 8 5.748 2.132 -0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.505 3.550 0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.477 3.934 -0.976 1.00 0.00 H new ATOM 147 N ILE A 9 3.044 1.764 -2.293 1.00 0.00 N ATOM 148 CA ILE A 9 2.029 1.263 -3.216 1.00 0.00 C ATOM 149 C ILE A 9 0.933 0.536 -2.443 1.00 0.00 C ATOM 150 O ILE A 9 -0.256 0.722 -2.705 1.00 0.00 O ATOM 151 CB ILE A 9 2.657 0.319 -4.247 1.00 0.00 C ATOM 152 CG1 ILE A 9 3.851 1.013 -4.918 1.00 0.00 C ATOM 153 CG2 ILE A 9 1.617 -0.055 -5.307 1.00 0.00 C ATOM 154 CD1 ILE A 9 3.432 2.363 -5.514 1.00 0.00 C ATOM 0 H ILE A 9 3.962 1.330 -2.393 1.00 0.00 H new ATOM 0 HA ILE A 9 1.592 2.111 -3.743 1.00 0.00 H new ATOM 0 HB ILE A 9 2.999 -0.586 -3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.647 1.164 -4.188 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.255 0.374 -5.703 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.068 -0.726 -6.038 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.773 -0.553 -4.829 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.269 0.847 -5.809 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.294 2.836 -5.984 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.653 2.205 -6.260 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.051 3.008 -4.722 1.00 0.00 H new ATOM 166 N VAL A 10 1.348 -0.292 -1.493 1.00 0.00 N ATOM 167 CA VAL A 10 0.402 -1.051 -0.682 1.00 0.00 C ATOM 168 C VAL A 10 -0.510 -0.106 0.101 1.00 0.00 C ATOM 169 O VAL A 10 -1.716 -0.328 0.194 1.00 0.00 O ATOM 170 CB VAL A 10 1.151 -1.960 0.295 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.145 -2.678 1.197 1.00 0.00 C ATOM 172 CG2 VAL A 10 1.961 -2.995 -0.490 1.00 0.00 C ATOM 0 H VAL A 10 2.329 -0.455 -1.265 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.206 -1.662 -1.350 1.00 0.00 H new ATOM 0 HB VAL A 10 1.824 -1.359 0.907 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.678 -3.326 1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.433 -1.942 1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.528 -3.279 0.585 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.495 -3.643 0.205 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.288 -3.596 -1.102 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.678 -2.484 -1.133 1.00 0.00 H new ATOM 182 N HIS A 11 0.079 0.947 0.658 1.00 0.00 N ATOM 183 CA HIS A 11 -0.689 1.919 1.430 1.00 0.00 C ATOM 184 C HIS A 11 -1.803 2.519 0.573 1.00 0.00 C ATOM 185 O HIS A 11 -2.928 2.701 1.039 1.00 0.00 O ATOM 186 CB HIS A 11 0.229 3.038 1.927 1.00 0.00 C ATOM 187 CG HIS A 11 -0.554 3.975 2.805 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.051 3.586 4.039 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.930 5.285 2.646 1.00 0.00 C ATOM 190 CE1 HIS A 11 -1.694 4.643 4.568 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.651 5.705 3.761 1.00 0.00 N ATOM 0 H HIS A 11 1.077 1.149 0.591 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.132 1.408 2.284 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.067 2.616 2.483 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.649 3.581 1.081 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.701 5.898 1.786 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.186 4.633 5.530 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.058 6.626 3.925 1.00 0.00 H new ATOM 199 N VAL A 12 -1.480 2.826 -0.680 1.00 0.00 N ATOM 200 CA VAL A 12 -2.464 3.404 -1.591 1.00 0.00 C ATOM 201 C VAL A 12 -3.632 2.441 -1.783 1.00 0.00 C ATOM 202 O VAL A 12 -4.795 2.840 -1.720 1.00 0.00 O ATOM 203 CB VAL A 12 -1.816 3.704 -2.946 1.00 0.00 C ATOM 204 CG1 VAL A 12 -2.885 4.154 -3.945 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.778 4.817 -2.781 1.00 0.00 C ATOM 0 H VAL A 12 -0.554 2.686 -1.085 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.835 4.333 -1.159 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.331 2.801 -3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.418 4.366 -4.907 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.625 3.363 -4.067 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.375 5.054 -3.573 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.317 5.030 -3.745 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.266 5.716 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.011 4.498 -2.075 1.00 0.00 H new ATOM 215 N GLY A 13 -3.313 1.171 -2.011 1.00 0.00 N ATOM 216 CA GLY A 13 -4.344 0.157 -2.206 1.00 0.00 C ATOM 217 C GLY A 13 -5.155 -0.046 -0.931 1.00 0.00 C ATOM 218 O GLY A 13 -6.356 -0.310 -0.983 1.00 0.00 O ATOM 0 H GLY A 13 -2.356 0.821 -2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.006 0.457 -3.019 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.882 -0.785 -2.502 1.00 0.00 H new ATOM 222 N LYS A 14 -4.484 0.076 0.210 1.00 0.00 N ATOM 223 CA LYS A 14 -5.146 -0.100 1.498 1.00 0.00 C ATOM 224 C LYS A 14 -6.241 0.945 1.687 1.00 0.00 C ATOM 225 O LYS A 14 -7.353 0.624 2.105 1.00 0.00 O ATOM 226 CB LYS A 14 -4.126 0.021 2.632 1.00 0.00 C ATOM 227 CG LYS A 14 -4.808 -0.287 3.968 1.00 0.00 C ATOM 228 CD LYS A 14 -3.761 -0.338 5.086 1.00 0.00 C ATOM 229 CE LYS A 14 -3.243 1.070 5.396 1.00 0.00 C ATOM 230 NZ LYS A 14 -2.520 1.061 6.700 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.489 0.294 0.270 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.597 -1.092 1.518 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.299 -0.669 2.466 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.704 1.026 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.554 0.476 4.190 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.335 -1.239 3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.198 -0.777 5.983 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.932 -0.980 4.788 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.577 1.406 4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.074 1.774 5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.169 2.017 6.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.168 0.758 7.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.717 0.402 6.647 1.00 0.00 H new ATOM 244 N THR A 15 -5.921 2.196 1.367 1.00 0.00 N ATOM 245 CA THR A 15 -6.889 3.279 1.495 1.00 0.00 C ATOM 246 C THR A 15 -8.030 3.099 0.500 1.00 0.00 C ATOM 247 O THR A 15 -9.200 3.245 0.844 1.00 0.00 O ATOM 248 CB THR A 15 -6.204 4.626 1.253 1.00 0.00 C ATOM 249 OG1 THR A 15 -5.022 4.699 2.037 1.00 0.00 O ATOM 250 CG2 THR A 15 -7.150 5.761 1.649 1.00 0.00 C ATOM 0 H THR A 15 -5.006 2.483 1.020 1.00 0.00 H new ATOM 0 HA THR A 15 -7.297 3.257 2.505 1.00 0.00 H new ATOM 0 HB THR A 15 -5.949 4.721 0.197 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.314 4.173 1.611 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.661 6.720 1.476 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.058 5.704 1.049 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.406 5.670 2.705 1.00 0.00 H new ATOM 258 N ILE A 16 -7.673 2.783 -0.739 1.00 0.00 N ATOM 259 CA ILE A 16 -8.671 2.595 -1.785 1.00 0.00 C ATOM 260 C ILE A 16 -9.586 1.424 -1.432 1.00 0.00 C ATOM 261 O ILE A 16 -10.806 1.511 -1.574 1.00 0.00 O ATOM 262 CB ILE A 16 -7.978 2.327 -3.126 1.00 0.00 C ATOM 263 CG1 ILE A 16 -7.228 3.585 -3.568 1.00 0.00 C ATOM 264 CG2 ILE A 16 -9.027 1.969 -4.183 1.00 0.00 C ATOM 265 CD1 ILE A 16 -6.307 3.245 -4.741 1.00 0.00 C ATOM 0 H ILE A 16 -6.708 2.652 -1.043 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.271 3.501 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.277 1.500 -3.013 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.937 4.360 -3.861 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.645 3.984 -2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.533 1.779 -5.136 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.569 1.076 -3.870 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.727 2.797 -4.296 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.773 4.141 -5.056 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.590 2.485 -4.432 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.901 2.866 -5.572 1.00 0.00 H new ATOM 277 N HIS A 17 -8.987 0.336 -0.971 1.00 0.00 N ATOM 278 CA HIS A 17 -9.751 -0.847 -0.596 1.00 0.00 C ATOM 279 C HIS A 17 -10.627 -0.567 0.624 1.00 0.00 C ATOM 280 O HIS A 17 -11.733 -1.097 0.742 1.00 0.00 O ATOM 281 CB HIS A 17 -8.802 -2.008 -0.290 1.00 0.00 C ATOM 282 CG HIS A 17 -9.605 -3.227 0.076 1.00 0.00 C ATOM 283 ND1 HIS A 17 -9.948 -3.517 1.386 1.00 0.00 N ATOM 284 CD2 HIS A 17 -10.138 -4.239 -0.685 1.00 0.00 C ATOM 285 CE1 HIS A 17 -10.659 -4.661 1.375 1.00 0.00 C ATOM 286 NE2 HIS A 17 -10.803 -5.142 0.138 1.00 0.00 N ATOM 0 H HIS A 17 -7.978 0.247 -0.848 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.396 -1.114 -1.433 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.176 -2.218 -1.157 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -8.134 -1.740 0.528 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -10.054 -4.321 -1.759 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -11.063 -5.132 2.259 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -11.295 -5.990 -0.143 1.00 0.00 H new ATOM 294 N ARG A 18 -10.119 0.255 1.539 1.00 0.00 N ATOM 295 CA ARG A 18 -10.863 0.581 2.753 1.00 0.00 C ATOM 296 C ARG A 18 -12.205 1.226 2.404 1.00 0.00 C ATOM 297 O ARG A 18 -13.250 0.817 2.910 1.00 0.00 O ATOM 298 CB ARG A 18 -10.043 1.540 3.620 1.00 0.00 C ATOM 299 CG ARG A 18 -10.769 1.793 4.945 1.00 0.00 C ATOM 300 CD ARG A 18 -9.945 2.750 5.807 1.00 0.00 C ATOM 301 NE ARG A 18 -10.535 2.865 7.135 1.00 0.00 N ATOM 302 CZ ARG A 18 -9.994 3.649 8.062 1.00 0.00 C ATOM 303 NH1 ARG A 18 -8.917 4.334 7.789 1.00 0.00 N ATOM 304 NH2 ARG A 18 -10.540 3.735 9.244 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.206 0.703 1.465 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.050 -0.341 3.304 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.056 1.119 3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.891 2.482 3.093 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.756 2.216 4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.922 0.852 5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.920 2.388 5.887 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.901 3.731 5.334 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.378 2.335 7.357 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.491 4.268 6.865 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.501 4.936 8.500 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.382 3.200 9.457 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.125 4.337 9.955 1.00 0.00 H new ATOM 318 N LEU A 19 -12.174 2.229 1.531 1.00 0.00 N ATOM 319 CA LEU A 19 -13.402 2.912 1.123 1.00 0.00 C ATOM 320 C LEU A 19 -14.320 1.969 0.344 1.00 0.00 C ATOM 321 O LEU A 19 -15.532 1.958 0.556 1.00 0.00 O ATOM 322 CB LEU A 19 -13.056 4.148 0.269 1.00 0.00 C ATOM 323 CG LEU A 19 -12.813 5.366 1.168 1.00 0.00 C ATOM 324 CD1 LEU A 19 -11.661 5.085 2.131 1.00 0.00 C ATOM 325 CD2 LEU A 19 -12.466 6.577 0.298 1.00 0.00 C ATOM 0 H LEU A 19 -11.323 2.585 1.096 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.932 3.234 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.168 3.947 -0.330 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.869 4.357 -0.426 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.716 5.572 1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.496 5.956 2.765 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.908 4.225 2.753 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.755 4.873 1.563 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.293 7.445 0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.566 6.365 -0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.292 6.785 -0.382 1.00 0.00 H new ATOM 337 N VAL A 20 -13.741 1.191 -0.567 1.00 0.00 N ATOM 338 CA VAL A 20 -14.533 0.267 -1.373 1.00 0.00 C ATOM 339 C VAL A 20 -15.176 -0.811 -0.504 1.00 0.00 C ATOM 340 O VAL A 20 -16.381 -1.051 -0.590 1.00 0.00 O ATOM 341 CB VAL A 20 -13.631 -0.389 -2.426 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.410 -1.477 -3.174 1.00 0.00 C ATOM 343 CG2 VAL A 20 -13.144 0.671 -3.423 1.00 0.00 C ATOM 0 H VAL A 20 -12.740 1.181 -0.764 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.329 0.829 -1.861 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.772 -0.840 -1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -13.764 -1.939 -3.920 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -14.747 -2.235 -2.467 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.274 -1.032 -3.668 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.504 0.201 -4.170 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -14.002 1.128 -3.917 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.580 1.438 -2.892 1.00 0.00 H new ATOM 353 N THR A 21 -14.374 -1.442 0.345 1.00 0.00 N ATOM 354 CA THR A 21 -14.874 -2.476 1.244 1.00 0.00 C ATOM 355 C THR A 21 -15.656 -1.861 2.405 1.00 0.00 C ATOM 356 O THR A 21 -16.149 -2.575 3.279 1.00 0.00 O ATOM 357 CB THR A 21 -13.698 -3.312 1.777 1.00 0.00 C ATOM 358 OG1 THR A 21 -14.184 -4.569 2.226 1.00 0.00 O ATOM 359 CG2 THR A 21 -13.003 -2.589 2.936 1.00 0.00 C ATOM 0 H THR A 21 -13.375 -1.256 0.430 1.00 0.00 H new ATOM 0 HA THR A 21 -15.552 -3.122 0.687 1.00 0.00 H new ATOM 0 HB THR A 21 -12.975 -3.456 0.974 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.023 -4.439 2.716 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.174 -3.197 3.299 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.624 -1.627 2.590 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.716 -2.428 3.744 1.00 0.00 H new ATOM 367 N GLY A 22 -15.753 -0.536 2.423 1.00 0.00 N ATOM 368 CA GLY A 22 -16.463 0.151 3.495 1.00 0.00 C ATOM 369 C GLY A 22 -15.602 0.215 4.752 1.00 0.00 C ATOM 370 O GLY A 22 -16.015 0.755 5.777 1.00 0.00 O ATOM 0 H GLY A 22 -15.353 0.079 1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -16.727 1.159 3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -17.396 -0.369 3.712 1.00 0.00 H new HETATM 374 N NH2 A 23 -14.369 -0.353 4.673 1.00 0.00 N TER 377 NH2 A 23