USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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+ 161:sc= 0.37 (180deg=0.166) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.512 F(o=-1.4,f=-0.51) USER MOD Single : A 4 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.013) USER MOD Single : A 11 HIS : no HE2:sc= -2.75! C(o=-2.7!,f=-4.7!) USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= -0.337 (180deg=-2.53!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0617 USER MOD Single : A 17 HIS :FLIP no HE2:sc= 0.18 F(o=-0.72,f=0.18) USER MOD Single : A 21 THR OG1 : rot 63:sc= 0.919 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.917 15.585 3.342 1.00 0.00 N ATOM 2 CA PHE A 1 -0.151 15.270 4.333 1.00 0.00 C ATOM 3 C PHE A 1 -0.886 13.988 3.927 1.00 0.00 C ATOM 4 O PHE A 1 -0.499 12.896 4.296 1.00 0.00 O ATOM 5 CB PHE A 1 -1.097 16.471 4.292 1.00 0.00 C ATOM 6 CG PHE A 1 -0.370 17.699 4.786 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.460 17.616 5.912 1.00 0.00 C ATOM 8 CD2 PHE A 1 -0.524 18.921 4.120 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.134 18.754 6.369 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.150 20.059 4.579 1.00 0.00 C ATOM 11 CZ PHE A 1 0.980 19.975 5.703 1.00 0.00 C ATOM 0 H1 PHE A 1 1.188 16.585 3.429 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.747 14.985 3.523 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.563 15.405 2.381 1.00 0.00 H new ATOM 0 HA PHE A 1 0.248 15.103 5.333 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.455 16.631 3.275 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.973 16.279 4.912 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.579 16.674 6.427 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.163 18.986 3.252 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.774 18.690 7.237 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.030 21.002 4.066 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.501 20.852 6.056 1.00 0.00 H new ATOM 23 N PHE A 2 -1.941 14.110 3.167 1.00 0.00 N ATOM 24 CA PHE A 2 -2.692 12.894 2.740 1.00 0.00 C ATOM 25 C PHE A 2 -1.744 11.901 2.066 1.00 0.00 C ATOM 26 O PHE A 2 -1.927 10.702 2.143 1.00 0.00 O ATOM 27 CB PHE A 2 -3.737 13.399 1.748 1.00 0.00 C ATOM 28 CG PHE A 2 -4.707 12.292 1.443 1.00 0.00 C ATOM 29 CD1 PHE A 2 -5.622 11.902 2.417 1.00 0.00 C ATOM 30 CD2 PHE A 2 -4.692 11.656 0.197 1.00 0.00 C ATOM 31 CE1 PHE A 2 -6.533 10.872 2.154 1.00 0.00 C ATOM 32 CE2 PHE A 2 -5.600 10.625 -0.071 1.00 0.00 C ATOM 33 CZ PHE A 2 -6.521 10.233 0.908 1.00 0.00 C ATOM 0 H PHE A 2 -2.314 14.995 2.824 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.151 12.374 3.581 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.265 14.257 2.164 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.252 13.736 0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -5.629 12.395 3.378 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.981 11.960 -0.557 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -7.243 10.571 2.910 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.590 10.132 -1.032 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.222 9.438 0.702 1.00 0.00 H new ATOM 43 N HIS A 3 -0.729 12.391 1.411 1.00 0.00 N ATOM 44 CA HIS A 3 0.235 11.476 0.736 1.00 0.00 C ATOM 45 C HIS A 3 1.038 10.699 1.782 1.00 0.00 C ATOM 46 O HIS A 3 1.481 9.593 1.547 1.00 0.00 O ATOM 47 CB HIS A 3 1.150 12.393 -0.076 1.00 0.00 C ATOM 48 CG HIS A 3 1.593 11.682 -1.325 1.00 0.00 C ATOM 49 ND1 HIS A 3 1.866 10.361 -1.582 1.00 0.00 N flip ATOM 50 CD2 HIS A 3 1.806 12.352 -2.520 1.00 0.00 C flip ATOM 51 CE1 HIS A 3 2.243 10.211 -2.913 1.00 0.00 C flip ATOM 52 NE2 HIS A 3 2.190 11.440 -3.433 1.00 0.00 N flip ATOM 0 H HIS A 3 -0.525 13.386 1.313 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.262 10.739 0.105 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.624 13.312 -0.335 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.017 12.679 0.519 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.686 13.412 -2.688 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.519 9.297 -3.417 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.413 11.661 -4.403 1.00 0.00 H new ATOM 60 N HIS A 4 1.226 11.274 2.939 1.00 0.00 N ATOM 61 CA HIS A 4 1.996 10.574 4.007 1.00 0.00 C ATOM 62 C HIS A 4 1.180 9.436 4.593 1.00 0.00 C ATOM 63 O HIS A 4 1.680 8.597 5.315 1.00 0.00 O ATOM 64 CB HIS A 4 2.262 11.641 5.063 1.00 0.00 C ATOM 65 CG HIS A 4 3.709 12.045 5.014 1.00 0.00 C ATOM 66 ND1 HIS A 4 4.414 12.419 6.146 1.00 0.00 N ATOM 67 CD2 HIS A 4 4.597 12.138 3.971 1.00 0.00 C ATOM 68 CE1 HIS A 4 5.670 12.717 5.762 1.00 0.00 C ATOM 69 NE2 HIS A 4 5.834 12.563 4.445 1.00 0.00 N ATOM 0 H HIS A 4 0.879 12.200 3.191 1.00 0.00 H new ATOM 0 HA HIS A 4 2.918 10.134 3.627 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.625 12.508 4.888 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.014 11.258 6.053 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.370 11.915 2.939 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.449 13.041 6.436 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.684 12.723 3.903 1.00 0.00 H new ATOM 77 N ILE A 5 -0.071 9.406 4.287 1.00 0.00 N ATOM 78 CA ILE A 5 -0.941 8.332 4.817 1.00 0.00 C ATOM 79 C ILE A 5 -1.200 7.312 3.729 1.00 0.00 C ATOM 80 O ILE A 5 -0.997 6.132 3.908 1.00 0.00 O ATOM 81 CB ILE A 5 -2.213 9.054 5.183 1.00 0.00 C ATOM 82 CG1 ILE A 5 -1.844 10.266 6.023 1.00 0.00 C ATOM 83 CG2 ILE A 5 -3.140 8.125 5.969 1.00 0.00 C ATOM 84 CD1 ILE A 5 -0.964 9.819 7.185 1.00 0.00 C ATOM 0 H ILE A 5 -0.538 10.085 3.686 1.00 0.00 H new ATOM 0 HA ILE A 5 -0.509 7.795 5.661 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.739 9.370 4.282 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.317 11.000 5.413 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.745 10.751 6.399 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.055 8.658 6.228 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.386 7.256 5.359 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.640 7.799 6.881 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.696 10.684 7.792 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.508 9.100 7.798 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.058 9.353 6.797 1.00 0.00 H new ATOM 96 N PHE A 6 -1.612 7.762 2.584 1.00 0.00 N ATOM 97 CA PHE A 6 -1.836 6.805 1.468 1.00 0.00 C ATOM 98 C PHE A 6 -0.599 5.926 1.389 1.00 0.00 C ATOM 99 O PHE A 6 -0.671 4.730 1.193 1.00 0.00 O ATOM 100 CB PHE A 6 -1.982 7.665 0.214 1.00 0.00 C ATOM 101 CG PHE A 6 -2.734 6.893 -0.844 1.00 0.00 C ATOM 102 CD1 PHE A 6 -2.047 6.012 -1.687 1.00 0.00 C ATOM 103 CD2 PHE A 6 -4.117 7.058 -0.981 1.00 0.00 C ATOM 104 CE1 PHE A 6 -2.743 5.296 -2.668 1.00 0.00 C ATOM 105 CE2 PHE A 6 -4.813 6.342 -1.962 1.00 0.00 C ATOM 106 CZ PHE A 6 -4.126 5.461 -2.806 1.00 0.00 C ATOM 0 H PHE A 6 -1.803 8.741 2.370 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.714 6.171 1.592 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.513 8.587 0.452 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.999 7.951 -0.160 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.980 5.885 -1.581 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.647 7.738 -0.330 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.213 4.616 -3.318 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.880 6.469 -2.068 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.663 4.909 -3.563 1.00 0.00 H new ATOM 116 N ARG A 7 0.538 6.524 1.600 1.00 0.00 N ATOM 117 CA ARG A 7 1.796 5.754 1.603 1.00 0.00 C ATOM 118 C ARG A 7 1.889 5.000 2.928 1.00 0.00 C ATOM 119 O ARG A 7 2.421 3.910 2.999 1.00 0.00 O ATOM 120 CB ARG A 7 2.894 6.805 1.497 1.00 0.00 C ATOM 121 CG ARG A 7 3.412 6.864 0.059 1.00 0.00 C ATOM 122 CD ARG A 7 4.148 8.188 -0.164 1.00 0.00 C ATOM 123 NE ARG A 7 5.536 7.798 -0.537 1.00 0.00 N ATOM 124 CZ ARG A 7 6.479 7.800 0.365 1.00 0.00 C ATOM 125 NH1 ARG A 7 6.174 7.697 1.629 1.00 0.00 N ATOM 126 NH2 ARG A 7 7.728 7.904 0.002 1.00 0.00 N ATOM 0 H ARG A 7 0.644 7.524 1.772 1.00 0.00 H new ATOM 0 HA ARG A 7 1.868 5.025 0.796 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.508 7.780 1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.710 6.563 2.178 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.083 6.026 -0.132 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.582 6.774 -0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.677 8.774 -0.953 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.139 8.802 0.737 1.00 0.00 H new ATOM 0 HE ARG A 7 5.750 7.529 -1.498 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.198 7.615 1.913 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.912 7.699 2.333 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.967 7.984 -0.986 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.465 7.906 0.707 1.00 0.00 H new ATOM 140 N GLY A 8 1.357 5.570 3.985 1.00 0.00 N ATOM 141 CA GLY A 8 1.406 4.867 5.298 1.00 0.00 C ATOM 142 C GLY A 8 0.449 3.671 5.262 1.00 0.00 C ATOM 143 O GLY A 8 0.746 2.609 5.772 1.00 0.00 O ATOM 0 H GLY A 8 0.897 6.481 3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.421 4.530 5.506 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.125 5.549 6.101 1.00 0.00 H new ATOM 147 N ILE A 9 -0.699 3.840 4.656 1.00 0.00 N ATOM 148 CA ILE A 9 -1.682 2.722 4.580 1.00 0.00 C ATOM 149 C ILE A 9 -1.340 1.788 3.416 1.00 0.00 C ATOM 150 O ILE A 9 -1.489 0.585 3.508 1.00 0.00 O ATOM 151 CB ILE A 9 -3.033 3.398 4.343 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.382 4.273 5.551 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.114 2.331 4.160 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.050 5.564 5.071 1.00 0.00 C ATOM 0 H ILE A 9 -0.997 4.708 4.210 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.681 2.113 5.484 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.978 4.016 3.447 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.050 3.734 6.223 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.480 4.506 6.117 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.077 2.814 3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.866 1.705 3.302 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.170 1.713 5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.298 6.187 5.931 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.367 6.105 4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.961 5.321 4.524 1.00 0.00 H new ATOM 166 N VAL A 10 -0.883 2.327 2.321 1.00 0.00 N ATOM 167 CA VAL A 10 -0.531 1.454 1.162 1.00 0.00 C ATOM 168 C VAL A 10 0.517 0.417 1.585 1.00 0.00 C ATOM 169 O VAL A 10 0.306 -0.773 1.466 1.00 0.00 O ATOM 170 CB VAL A 10 0.030 2.403 0.096 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.913 1.626 -0.884 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.130 3.042 -0.673 1.00 0.00 C ATOM 0 H VAL A 10 -0.738 3.326 2.176 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.389 0.897 0.785 1.00 0.00 H new ATOM 0 HB VAL A 10 0.625 3.175 0.583 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.307 2.308 -1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.740 1.166 -0.343 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.322 0.850 -1.370 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.735 3.717 -1.432 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.721 2.262 -1.153 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.760 3.602 0.018 1.00 0.00 H new ATOM 182 N HIS A 11 1.644 0.858 2.074 1.00 0.00 N ATOM 183 CA HIS A 11 2.697 -0.111 2.500 1.00 0.00 C ATOM 184 C HIS A 11 2.123 -1.104 3.509 1.00 0.00 C ATOM 185 O HIS A 11 2.130 -2.300 3.293 1.00 0.00 O ATOM 186 CB HIS A 11 3.786 0.738 3.152 1.00 0.00 C ATOM 187 CG HIS A 11 4.326 1.721 2.152 1.00 0.00 C ATOM 188 ND1 HIS A 11 4.627 3.032 2.491 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.626 1.599 0.820 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.086 3.640 1.382 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.107 2.812 0.334 1.00 0.00 N ATOM 0 H HIS A 11 1.882 1.842 2.197 1.00 0.00 H new ATOM 0 HA HIS A 11 3.082 -0.691 1.661 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.381 1.267 4.015 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.589 0.099 3.518 1.00 0.00 H new ATOM 0 HD1 HIS A 11 4.520 3.457 3.412 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.507 0.698 0.236 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.400 4.673 1.344 1.00 0.00 H new ATOM 199 N VAL A 12 1.623 -0.618 4.609 1.00 0.00 N ATOM 200 CA VAL A 12 1.045 -1.535 5.631 1.00 0.00 C ATOM 201 C VAL A 12 0.033 -2.469 4.967 1.00 0.00 C ATOM 202 O VAL A 12 -0.107 -3.619 5.336 1.00 0.00 O ATOM 203 CB VAL A 12 0.355 -0.614 6.636 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.380 0.336 7.254 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.715 0.194 5.919 1.00 0.00 C ATOM 0 H VAL A 12 1.589 0.374 4.846 1.00 0.00 H new ATOM 0 HA VAL A 12 1.796 -2.164 6.110 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.101 -1.213 7.425 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.884 0.991 7.970 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.150 -0.242 7.764 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.838 0.938 6.469 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.211 0.853 6.631 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.254 0.791 5.132 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.448 -0.482 5.479 1.00 0.00 H new ATOM 215 N GLY A 13 -0.668 -1.982 3.979 1.00 0.00 N ATOM 216 CA GLY A 13 -1.667 -2.835 3.280 1.00 0.00 C ATOM 217 C GLY A 13 -0.935 -3.861 2.417 1.00 0.00 C ATOM 218 O GLY A 13 -1.442 -4.931 2.145 1.00 0.00 O ATOM 0 H GLY A 13 -0.591 -1.028 3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.303 -3.341 4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.319 -2.219 2.660 1.00 0.00 H new ATOM 222 N LYS A 14 0.258 -3.548 1.984 1.00 0.00 N ATOM 223 CA LYS A 14 1.015 -4.515 1.144 1.00 0.00 C ATOM 224 C LYS A 14 1.635 -5.595 2.028 1.00 0.00 C ATOM 225 O LYS A 14 1.625 -6.766 1.699 1.00 0.00 O ATOM 226 CB LYS A 14 2.099 -3.682 0.456 1.00 0.00 C ATOM 227 CG LYS A 14 2.344 -4.226 -0.951 1.00 0.00 C ATOM 228 CD LYS A 14 3.837 -4.497 -1.133 1.00 0.00 C ATOM 229 CE LYS A 14 4.378 -3.634 -2.275 1.00 0.00 C ATOM 230 NZ LYS A 14 3.459 -3.892 -3.420 1.00 0.00 N ATOM 0 H LYS A 14 0.737 -2.668 2.176 1.00 0.00 H new ATOM 0 HA LYS A 14 0.381 -5.025 0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.792 -2.637 0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.021 -3.716 1.036 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.775 -5.143 -1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.999 -3.509 -1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.373 -4.275 -0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.002 -5.552 -1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.384 -2.578 -2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.404 -3.905 -2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.998 -3.872 -4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.015 -4.825 -3.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.722 -3.159 -3.446 1.00 0.00 H new ATOM 244 N THR A 15 2.155 -5.213 3.158 1.00 0.00 N ATOM 245 CA THR A 15 2.754 -6.221 4.073 1.00 0.00 C ATOM 246 C THR A 15 1.686 -7.239 4.471 1.00 0.00 C ATOM 247 O THR A 15 1.981 -8.303 4.978 1.00 0.00 O ATOM 248 CB THR A 15 3.225 -5.425 5.292 1.00 0.00 C ATOM 249 OG1 THR A 15 3.827 -4.213 4.860 1.00 0.00 O ATOM 250 CG2 THR A 15 4.243 -6.250 6.081 1.00 0.00 C ATOM 0 H THR A 15 2.191 -4.248 3.488 1.00 0.00 H new ATOM 0 HA THR A 15 3.576 -6.772 3.615 1.00 0.00 H new ATOM 0 HB THR A 15 2.371 -5.200 5.931 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.128 -3.701 5.640 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.578 -5.682 6.949 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.780 -7.179 6.412 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.098 -6.478 5.445 1.00 0.00 H new ATOM 258 N ILE A 16 0.440 -6.918 4.237 1.00 0.00 N ATOM 259 CA ILE A 16 -0.655 -7.866 4.591 1.00 0.00 C ATOM 260 C ILE A 16 -0.871 -8.858 3.461 1.00 0.00 C ATOM 261 O ILE A 16 -0.914 -10.037 3.682 1.00 0.00 O ATOM 262 CB ILE A 16 -1.895 -6.995 4.798 1.00 0.00 C ATOM 263 CG1 ILE A 16 -1.767 -6.235 6.120 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.140 -7.882 4.840 1.00 0.00 C ATOM 265 CD1 ILE A 16 -2.621 -4.967 6.063 1.00 0.00 C ATOM 0 H ILE A 16 0.135 -6.040 3.816 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.425 -8.448 5.483 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.982 -6.285 3.976 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.089 -6.867 6.948 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.724 -5.976 6.304 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.024 -7.262 4.988 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.231 -8.426 3.900 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.053 -8.592 5.663 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.531 -4.425 7.004 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.278 -4.334 5.245 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.664 -5.238 5.899 1.00 0.00 H new ATOM 277 N HIS A 17 -0.999 -8.404 2.252 1.00 0.00 N ATOM 278 CA HIS A 17 -1.199 -9.369 1.139 1.00 0.00 C ATOM 279 C HIS A 17 -0.220 -10.528 1.283 1.00 0.00 C ATOM 280 O HIS A 17 -0.575 -11.677 1.126 1.00 0.00 O ATOM 281 CB HIS A 17 -0.890 -8.588 -0.122 1.00 0.00 C ATOM 282 CG HIS A 17 -2.062 -7.717 -0.480 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.297 -6.376 -0.304 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 -3.190 -8.219 -1.111 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 -3.549 -6.049 -0.814 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 -4.044 -7.195 -1.288 1.00 0.00 N flip ATOM 0 H HIS A 17 -0.975 -7.420 1.985 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.207 -9.784 1.128 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.001 -7.975 0.027 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.671 -9.273 -0.941 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -1.651 -5.719 0.134 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.353 -9.245 -1.406 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.020 -5.077 -0.824 1.00 0.00 H new ATOM 294 N ARG A 18 1.012 -10.238 1.589 1.00 0.00 N ATOM 295 CA ARG A 18 1.997 -11.337 1.755 1.00 0.00 C ATOM 296 C ARG A 18 1.720 -12.049 3.069 1.00 0.00 C ATOM 297 O ARG A 18 1.625 -13.258 3.127 1.00 0.00 O ATOM 298 CB ARG A 18 3.369 -10.663 1.772 1.00 0.00 C ATOM 299 CG ARG A 18 4.446 -11.688 1.411 1.00 0.00 C ATOM 300 CD ARG A 18 5.752 -11.331 2.126 1.00 0.00 C ATOM 301 NE ARG A 18 5.976 -12.441 3.094 1.00 0.00 N ATOM 302 CZ ARG A 18 6.426 -12.181 4.292 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.693 -11.930 4.472 1.00 0.00 N ATOM 304 NH2 ARG A 18 5.607 -12.171 5.308 1.00 0.00 N ATOM 0 H ARG A 18 1.376 -9.296 1.730 1.00 0.00 H new ATOM 0 HA ARG A 18 1.943 -12.080 0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.388 -9.835 1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.567 -10.243 2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.123 -12.688 1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.602 -11.703 0.332 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.579 -11.249 1.421 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.673 -10.371 2.637 1.00 0.00 H new ATOM 0 HE ARG A 18 5.778 -13.404 2.821 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.332 -11.937 3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.045 -11.727 5.408 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.616 -12.366 5.166 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.958 -11.968 6.244 1.00 0.00 H new ATOM 318 N LEU A 19 1.559 -11.306 4.123 1.00 0.00 N ATOM 319 CA LEU A 19 1.253 -11.944 5.423 1.00 0.00 C ATOM 320 C LEU A 19 -0.102 -12.639 5.318 1.00 0.00 C ATOM 321 O LEU A 19 -0.458 -13.457 6.144 1.00 0.00 O ATOM 322 CB LEU A 19 1.198 -10.796 6.431 1.00 0.00 C ATOM 323 CG LEU A 19 0.601 -11.301 7.745 1.00 0.00 C ATOM 324 CD1 LEU A 19 1.420 -10.760 8.919 1.00 0.00 C ATOM 325 CD2 LEU A 19 -0.844 -10.814 7.869 1.00 0.00 C ATOM 0 H LEU A 19 1.626 -10.288 4.139 1.00 0.00 H new ATOM 0 HA LEU A 19 1.990 -12.691 5.719 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.199 -10.400 6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.595 -9.979 6.035 1.00 0.00 H new ATOM 0 HG LEU A 19 0.622 -12.391 7.757 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.995 -11.120 9.856 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.451 -11.104 8.833 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.399 -9.670 8.906 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.270 -11.174 8.806 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.863 -9.724 7.857 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.430 -11.197 7.033 1.00 0.00 H new ATOM 337 N VAL A 20 -0.869 -12.316 4.305 1.00 0.00 N ATOM 338 CA VAL A 20 -2.208 -12.965 4.162 1.00 0.00 C ATOM 339 C VAL A 20 -2.174 -14.033 3.064 1.00 0.00 C ATOM 340 O VAL A 20 -2.785 -15.076 3.180 1.00 0.00 O ATOM 341 CB VAL A 20 -3.179 -11.821 3.834 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.444 -11.755 2.333 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.501 -12.060 4.566 1.00 0.00 C ATOM 0 H VAL A 20 -0.629 -11.640 3.580 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.518 -13.488 5.067 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.734 -10.879 4.154 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.134 -10.938 2.121 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.506 -11.584 1.805 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.882 -12.696 1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.195 -11.251 4.337 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.930 -13.008 4.242 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.321 -12.091 5.641 1.00 0.00 H new ATOM 353 N THR A 21 -1.464 -13.782 2.004 1.00 0.00 N ATOM 354 CA THR A 21 -1.390 -14.783 0.905 1.00 0.00 C ATOM 355 C THR A 21 -0.755 -16.082 1.414 1.00 0.00 C ATOM 356 O THR A 21 -0.776 -17.097 0.747 1.00 0.00 O ATOM 357 CB THR A 21 -0.507 -14.136 -0.163 1.00 0.00 C ATOM 358 OG1 THR A 21 -1.189 -13.023 -0.726 1.00 0.00 O ATOM 359 CG2 THR A 21 -0.198 -15.157 -1.260 1.00 0.00 C ATOM 0 H THR A 21 -0.931 -12.927 1.849 1.00 0.00 H new ATOM 0 HA THR A 21 -2.375 -15.042 0.516 1.00 0.00 H new ATOM 0 HB THR A 21 0.426 -13.801 0.289 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.340 -12.347 -0.033 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.431 -14.695 -2.021 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.324 -16.010 -0.827 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.129 -15.495 -1.716 1.00 0.00 H new ATOM 367 N GLY A 22 -0.192 -16.057 2.592 1.00 0.00 N ATOM 368 CA GLY A 22 0.442 -17.290 3.141 1.00 0.00 C ATOM 369 C GLY A 22 0.023 -17.475 4.600 1.00 0.00 C ATOM 370 O GLY A 22 0.872 -17.321 5.464 1.00 0.00 O ATOM 371 OXT GLY A 22 -1.139 -17.769 4.830 1.00 0.00 O ATOM 0 H GLY A 22 -0.144 -15.237 3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.143 -18.158 2.553 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.527 -17.216 3.070 1.00 0.00 H new TER 375 GLY A 22