USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 208 hydrogens (10 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 NoAdj-H: A 18 ABA HN2 : A 18 ABA N : A 17 PHE C :(H bumps) USER MOD NoAdj-H: A 18 ABA HG2 : A 18 ABA CG : A 24 ABA CG :(H bumps) USER MOD NoAdj-H: A 18 ABA HG1 : A 18 ABA CG : A 24 ABA CG :(H bumps) USER MOD NoAdj-H: A 18 ABA H : A 18 ABA N : A 17 PHE C :(H bumps) USER MOD NoAdj-H: A 24 ABA HN2 : A 24 ABA N : A 23 LYS C :(H bumps) USER MOD NoAdj-H: A 24 ABA HG3 : A 24 ABA CG : A 18 ABA CG :(H bumps) USER MOD NoAdj-H: A 24 ABA HG1 : A 24 ABA CG : A 18 ABA CG :(H bumps) USER MOD NoAdj-H: A 24 ABA H : A 24 ABA N : A 23 LYS C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= 0.8 (180deg=0.413) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 145:sc= 2.09 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.185) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 5.198 1.529 -5.976 1.00 0.00 N ATOM 2 CA PHE A 1 5.056 2.867 -5.462 1.00 0.00 C ATOM 3 C PHE A 1 4.124 2.853 -4.264 1.00 0.00 C ATOM 4 O PHE A 1 4.473 2.410 -3.173 1.00 0.00 O ATOM 5 CB PHE A 1 4.601 3.817 -6.616 1.00 0.00 C ATOM 6 CG PHE A 1 4.677 5.274 -6.237 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.514 6.054 -6.109 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.926 5.875 -6.011 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.596 7.401 -5.735 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.014 7.224 -5.646 1.00 0.00 C ATOM 11 CZ PHE A 1 4.848 7.986 -5.503 1.00 0.00 C ATOM 0 H1 PHE A 1 5.837 1.538 -6.797 1.00 0.00 H new ATOM 0 H2 PHE A 1 5.593 0.913 -5.237 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.267 1.168 -6.266 1.00 0.00 H new ATOM 0 HA PHE A 1 6.008 3.257 -5.101 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.225 3.641 -7.492 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.577 3.573 -6.899 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.548 5.610 -6.301 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.828 5.291 -6.120 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.696 7.988 -5.626 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.980 7.676 -5.475 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.914 9.025 -5.214 1.00 0.00 H new ATOM 21 N LEU A 2 2.882 3.313 -4.461 1.00 0.00 N ATOM 22 CA LEU A 2 1.784 3.083 -3.568 1.00 0.00 C ATOM 23 C LEU A 2 0.777 2.428 -4.489 1.00 0.00 C ATOM 24 O LEU A 2 0.734 2.839 -5.650 1.00 0.00 O ATOM 25 CB LEU A 2 1.213 4.424 -3.039 1.00 0.00 C ATOM 26 CG LEU A 2 0.079 4.295 -2.002 1.00 0.00 C ATOM 27 CD1 LEU A 2 0.595 3.724 -0.674 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.583 5.657 -1.748 1.00 0.00 C ATOM 0 H LEU A 2 2.626 3.870 -5.276 1.00 0.00 H new ATOM 0 HA LEU A 2 2.049 2.497 -2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.027 4.996 -2.593 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.844 5.002 -3.886 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.658 3.606 -2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.230 3.647 0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.021 2.735 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.361 4.384 -0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.380 5.543 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.161 6.358 -1.370 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.000 6.038 -2.680 1.00 0.00 H new ATOM 40 N PRO A 3 -0.041 1.462 -4.099 1.00 0.00 N ATOM 41 CA PRO A 3 -0.837 0.781 -5.104 1.00 0.00 C ATOM 42 C PRO A 3 -2.279 1.194 -4.903 1.00 0.00 C ATOM 43 O PRO A 3 -2.591 2.383 -4.925 1.00 0.00 O ATOM 44 CB PRO A 3 -0.561 -0.703 -4.769 1.00 0.00 C ATOM 45 CG PRO A 3 -0.436 -0.738 -3.241 1.00 0.00 C ATOM 46 CD PRO A 3 0.257 0.594 -2.947 1.00 0.00 C ATOM 0 HA PRO A 3 -0.611 0.999 -6.148 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.371 -1.345 -5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.352 -1.055 -5.250 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.409 -0.808 -2.754 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.154 -1.589 -2.899 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.114 1.032 -2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.332 0.458 -2.827 1.00 0.00 H new ATOM 54 N ILE A 4 -3.177 0.227 -4.648 1.00 0.00 N ATOM 55 CA ILE A 4 -4.597 0.392 -4.428 1.00 0.00 C ATOM 56 C ILE A 4 -5.004 1.443 -3.422 1.00 0.00 C ATOM 57 O ILE A 4 -6.093 1.985 -3.512 1.00 0.00 O ATOM 58 CB ILE A 4 -5.313 -0.925 -4.118 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.814 -1.603 -2.817 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.176 -1.849 -5.349 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.662 -2.816 -2.406 1.00 0.00 C ATOM 0 H ILE A 4 -2.896 -0.752 -4.589 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.928 0.769 -5.396 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.365 -0.715 -3.927 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.780 -1.920 -2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.820 -0.872 -2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.679 -2.795 -5.151 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.631 -1.370 -6.216 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.121 -2.034 -5.549 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.261 -3.246 -1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.692 -2.500 -2.239 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.636 -3.564 -3.199 1.00 0.00 H new ATOM 73 N LEU A 5 -4.173 1.754 -2.415 1.00 0.00 N ATOM 74 CA LEU A 5 -4.460 2.755 -1.405 1.00 0.00 C ATOM 75 C LEU A 5 -4.735 4.151 -1.960 1.00 0.00 C ATOM 76 O LEU A 5 -5.637 4.847 -1.495 1.00 0.00 O ATOM 77 CB LEU A 5 -3.339 2.760 -0.339 1.00 0.00 C ATOM 78 CG LEU A 5 -3.031 1.366 0.266 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.916 1.458 1.317 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.267 0.703 0.895 1.00 0.00 C ATOM 0 H LEU A 5 -3.268 1.301 -2.288 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.401 2.467 -0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.429 3.158 -0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.621 3.439 0.466 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.704 0.742 -0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.719 0.467 1.726 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.009 1.846 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.227 2.127 2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.991 -0.270 1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.651 1.335 1.695 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.037 0.573 0.134 1.00 0.00 H new ATOM 92 N ALA A 6 -4.024 4.566 -3.030 1.00 0.00 N ATOM 93 CA ALA A 6 -4.344 5.771 -3.777 1.00 0.00 C ATOM 94 C ALA A 6 -5.729 5.706 -4.437 1.00 0.00 C ATOM 95 O ALA A 6 -6.532 6.637 -4.390 1.00 0.00 O ATOM 96 CB ALA A 6 -3.279 5.960 -4.876 1.00 0.00 C ATOM 0 H ALA A 6 -3.212 4.064 -3.390 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.354 6.606 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.502 6.860 -5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.295 6.057 -4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.285 5.097 -5.541 1.00 0.00 H new ATOM 102 N SER A 7 -6.058 4.556 -5.047 1.00 0.00 N ATOM 103 CA SER A 7 -7.363 4.260 -5.613 1.00 0.00 C ATOM 104 C SER A 7 -8.488 4.155 -4.597 1.00 0.00 C ATOM 105 O SER A 7 -9.627 4.523 -4.859 1.00 0.00 O ATOM 106 CB SER A 7 -7.376 2.915 -6.390 1.00 0.00 C ATOM 107 OG SER A 7 -6.249 2.811 -7.260 1.00 0.00 O ATOM 0 H SER A 7 -5.395 3.789 -5.158 1.00 0.00 H new ATOM 0 HA SER A 7 -7.538 5.115 -6.266 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.372 2.084 -5.684 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.295 2.836 -6.970 1.00 0.00 H new ATOM 0 HG SER A 7 -6.281 1.955 -7.735 1.00 0.00 H new ATOM 113 N LEU A 8 -8.224 3.619 -3.396 1.00 0.00 N ATOM 114 CA LEU A 8 -9.162 3.605 -2.294 1.00 0.00 C ATOM 115 C LEU A 8 -9.476 4.978 -1.766 1.00 0.00 C ATOM 116 O LEU A 8 -10.639 5.288 -1.508 1.00 0.00 O ATOM 117 CB LEU A 8 -8.708 2.691 -1.129 1.00 0.00 C ATOM 118 CG LEU A 8 -8.726 1.181 -1.454 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.146 0.388 -0.275 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.137 0.660 -1.773 1.00 0.00 C ATOM 0 H LEU A 8 -7.332 3.178 -3.172 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.076 3.191 -2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.697 2.974 -0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.353 2.872 -0.269 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.115 1.040 -2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.161 -0.676 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.119 0.705 -0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.745 0.571 0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.090 -0.406 -1.994 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.788 0.824 -0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.535 1.192 -2.637 1.00 0.00 H new ATOM 132 N ALA A 9 -8.459 5.859 -1.672 1.00 0.00 N ATOM 133 CA ALA A 9 -8.659 7.266 -1.405 1.00 0.00 C ATOM 134 C ALA A 9 -9.543 7.905 -2.466 1.00 0.00 C ATOM 135 O ALA A 9 -10.490 8.615 -2.152 1.00 0.00 O ATOM 136 CB ALA A 9 -7.298 7.982 -1.317 1.00 0.00 C ATOM 0 H ALA A 9 -7.480 5.597 -1.782 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.171 7.368 -0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.457 9.041 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.708 7.544 -0.512 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.765 7.868 -2.261 1.00 0.00 H new ATOM 142 N ALA A 10 -9.309 7.578 -3.749 1.00 0.00 N ATOM 143 CA ALA A 10 -10.148 8.002 -4.846 1.00 0.00 C ATOM 144 C ALA A 10 -11.600 7.537 -4.818 1.00 0.00 C ATOM 145 O ALA A 10 -12.533 8.290 -5.084 1.00 0.00 O ATOM 146 CB ALA A 10 -9.551 7.449 -6.159 1.00 0.00 C ATOM 0 H ALA A 10 -8.518 7.004 -4.040 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.165 9.089 -4.764 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.172 7.759 -7.000 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.541 7.837 -6.291 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.519 6.360 -6.114 1.00 0.00 H new ATOM 152 N LYS A 11 -11.821 6.245 -4.534 1.00 0.00 N ATOM 153 CA LYS A 11 -13.131 5.643 -4.604 1.00 0.00 C ATOM 154 C LYS A 11 -13.970 5.840 -3.362 1.00 0.00 C ATOM 155 O LYS A 11 -15.172 6.091 -3.436 1.00 0.00 O ATOM 156 CB LYS A 11 -12.988 4.115 -4.887 1.00 0.00 C ATOM 157 CG LYS A 11 -14.313 3.330 -5.040 1.00 0.00 C ATOM 158 CD LYS A 11 -14.832 2.709 -3.725 1.00 0.00 C ATOM 159 CE LYS A 11 -16.315 2.324 -3.758 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.812 2.138 -2.375 1.00 0.00 N ATOM 0 H LYS A 11 -11.084 5.599 -4.250 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.654 6.151 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.405 3.987 -5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.414 3.667 -4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.075 3.999 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.170 2.536 -5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.242 1.821 -3.497 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.669 3.417 -2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.891 3.101 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.450 1.406 -4.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.576 1.432 -2.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.034 1.809 -1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.176 3.042 -2.012 1.00 0.00 H new ATOM 174 N PHE A 12 -13.381 5.671 -2.162 1.00 0.00 N ATOM 175 CA PHE A 12 -14.132 5.829 -0.928 1.00 0.00 C ATOM 176 C PHE A 12 -14.181 7.267 -0.504 1.00 0.00 C ATOM 177 O PHE A 12 -15.086 7.696 0.209 1.00 0.00 O ATOM 178 CB PHE A 12 -13.565 4.965 0.227 1.00 0.00 C ATOM 179 CG PHE A 12 -14.087 3.557 0.136 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.305 3.223 0.755 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.355 2.547 -0.509 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.774 1.903 0.749 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.825 1.226 -0.528 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.033 0.902 0.107 1.00 0.00 C ATOM 0 H PHE A 12 -12.399 5.428 -2.034 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.143 5.481 -1.141 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.476 4.959 0.184 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.844 5.401 1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.886 3.993 1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.422 2.790 -0.995 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.705 1.657 1.238 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.257 0.458 -1.032 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.391 -0.117 0.101 1.00 0.00 H new ATOM 194 N GLY A 13 -13.250 8.072 -1.027 1.00 0.00 N ATOM 195 CA GLY A 13 -13.375 9.502 -1.037 1.00 0.00 C ATOM 196 C GLY A 13 -13.644 9.992 -2.423 1.00 0.00 C ATOM 197 O GLY A 13 -12.706 10.449 -3.065 1.00 0.00 O ATOM 0 H GLY A 13 -12.389 7.730 -1.454 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.184 9.807 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.461 9.956 -0.655 1.00 0.00 H new ATOM 201 N PRO A 14 -14.867 10.045 -2.946 1.00 0.00 N ATOM 202 CA PRO A 14 -15.171 10.885 -4.100 1.00 0.00 C ATOM 203 C PRO A 14 -14.934 12.336 -3.732 1.00 0.00 C ATOM 204 O PRO A 14 -14.494 13.120 -4.564 1.00 0.00 O ATOM 205 CB PRO A 14 -16.636 10.553 -4.425 1.00 0.00 C ATOM 206 CG PRO A 14 -17.237 10.097 -3.088 1.00 0.00 C ATOM 207 CD PRO A 14 -16.062 9.394 -2.404 1.00 0.00 C ATOM 0 HA PRO A 14 -14.545 10.709 -4.975 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.161 11.423 -4.819 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.707 9.769 -5.179 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.600 10.940 -2.500 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.081 9.423 -3.234 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.114 9.502 -1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.062 8.325 -2.619 1.00 0.00 H new ATOM 215 N LYS A 15 -15.145 12.678 -2.445 1.00 0.00 N ATOM 216 CA LYS A 15 -14.669 13.893 -1.828 1.00 0.00 C ATOM 217 C LYS A 15 -13.144 14.024 -1.873 1.00 0.00 C ATOM 218 O LYS A 15 -12.608 15.066 -2.234 1.00 0.00 O ATOM 219 CB LYS A 15 -15.092 13.944 -0.334 1.00 0.00 C ATOM 220 CG LYS A 15 -16.612 13.978 -0.081 1.00 0.00 C ATOM 221 CD LYS A 15 -16.928 13.971 1.431 1.00 0.00 C ATOM 222 CE LYS A 15 -18.424 14.097 1.759 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.646 14.050 3.227 1.00 0.00 N ATOM 0 H LYS A 15 -15.670 12.085 -1.802 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.113 14.709 -2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.675 13.075 0.175 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.644 14.826 0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.040 14.869 -0.540 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.082 13.117 -0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.548 13.047 1.867 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.392 14.792 1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.812 15.033 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.976 13.290 1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.663 14.137 3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.295 13.146 3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.136 14.835 3.681 1.00 0.00 H new ATOM 237 N LEU A 16 -12.399 12.949 -1.535 1.00 0.00 N ATOM 238 CA LEU A 16 -10.950 12.938 -1.605 1.00 0.00 C ATOM 239 C LEU A 16 -10.399 13.026 -3.019 1.00 0.00 C ATOM 240 O LEU A 16 -9.471 13.780 -3.255 1.00 0.00 O ATOM 241 CB LEU A 16 -10.288 11.745 -0.883 1.00 0.00 C ATOM 242 CG LEU A 16 -10.565 11.653 0.631 1.00 0.00 C ATOM 243 CD1 LEU A 16 -10.003 10.334 1.180 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.967 12.839 1.404 1.00 0.00 C ATOM 0 H LEU A 16 -12.801 12.071 -1.207 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.683 13.850 -1.071 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.628 10.823 -1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.210 11.802 -1.035 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.645 11.685 0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.200 10.272 2.250 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.482 9.496 0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.928 10.297 1.007 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.188 12.730 2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.887 12.861 1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.401 13.769 1.037 1.00 0.00 H new ATOM 256 N PHE A 17 -10.938 12.313 -4.026 1.00 0.00 N ATOM 257 CA PHE A 17 -10.475 12.464 -5.401 1.00 0.00 C ATOM 258 C PHE A 17 -10.787 13.827 -6.009 1.00 0.00 C ATOM 259 O PHE A 17 -10.013 14.364 -6.801 1.00 0.00 O ATOM 260 CB PHE A 17 -10.987 11.336 -6.338 1.00 0.00 C ATOM 261 CG PHE A 17 -9.888 10.776 -7.225 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.129 10.535 -8.589 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.638 10.395 -6.694 1.00 0.00 C ATOM 264 CE1 PHE A 17 -9.154 9.930 -9.396 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.667 9.779 -7.496 1.00 0.00 C ATOM 266 CZ PHE A 17 -7.923 9.552 -8.850 1.00 0.00 C ATOM 0 H PHE A 17 -11.689 11.633 -3.905 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.391 12.382 -5.325 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.410 10.531 -5.736 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.792 11.724 -6.962 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.077 10.819 -9.021 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.425 10.581 -5.652 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.355 9.755 -10.443 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.722 9.480 -7.067 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.174 9.087 -9.473 1.00 0.00 H new HETATM 276 N ABA A 18 -11.930 14.435 -5.633 1.00 0.00 N HETATM 277 CA ABA A 18 -12.234 15.826 -5.928 1.00 0.00 C HETATM 278 C ABA A 18 -11.273 16.813 -5.279 1.00 0.00 C HETATM 279 O ABA A 18 -10.955 17.831 -5.883 1.00 0.00 O HETATM 280 CB ABA A 18 -13.694 16.200 -5.550 1.00 0.00 C HETATM 281 CG ABA A 18 -14.651 15.607 -6.559 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.547 14.522 -6.565 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.806 17.284 -5.522 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.927 15.829 -4.552 1.00 0.00 H new HETATM 0 HA ABA A 18 -12.111 15.910 -7.008 1.00 0.00 H new ATOM 287 N LEU A 19 -10.785 16.555 -4.049 1.00 0.00 N ATOM 288 CA LEU A 19 -9.833 17.446 -3.402 1.00 0.00 C ATOM 289 C LEU A 19 -8.365 17.129 -3.698 1.00 0.00 C ATOM 290 O LEU A 19 -7.636 17.961 -4.229 1.00 0.00 O ATOM 291 CB LEU A 19 -10.051 17.483 -1.864 1.00 0.00 C ATOM 292 CG LEU A 19 -10.980 18.621 -1.373 1.00 0.00 C ATOM 293 CD1 LEU A 19 -10.339 20.004 -1.582 1.00 0.00 C ATOM 294 CD2 LEU A 19 -12.382 18.576 -2.001 1.00 0.00 C ATOM 0 H LEU A 19 -11.040 15.737 -3.495 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.036 18.425 -3.835 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.469 16.528 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.082 17.586 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.109 18.454 -0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.019 20.778 -1.226 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.403 20.059 -1.025 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.140 20.156 -2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.981 19.400 -1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.299 18.665 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.862 17.630 -1.751 1.00 0.00 H new ATOM 306 N VAL A 20 -7.890 15.910 -3.376 1.00 0.00 N ATOM 307 CA VAL A 20 -6.499 15.480 -3.471 1.00 0.00 C ATOM 308 C VAL A 20 -6.016 15.423 -4.909 1.00 0.00 C ATOM 309 O VAL A 20 -4.944 15.910 -5.260 1.00 0.00 O ATOM 310 CB VAL A 20 -6.281 14.114 -2.813 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.813 13.651 -2.946 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.664 14.207 -1.323 1.00 0.00 C ATOM 0 H VAL A 20 -8.501 15.171 -3.028 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.916 16.230 -2.936 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.909 13.381 -3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.694 12.679 -2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.551 13.572 -4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.158 14.376 -2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.512 13.238 -0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.040 14.954 -0.833 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.712 14.494 -1.234 1.00 0.00 H new ATOM 322 N THR A 21 -6.836 14.840 -5.800 1.00 0.00 N ATOM 323 CA THR A 21 -6.426 14.573 -7.177 1.00 0.00 C ATOM 324 C THR A 21 -7.102 15.543 -8.125 1.00 0.00 C ATOM 325 O THR A 21 -6.909 15.520 -9.342 1.00 0.00 O ATOM 326 CB THR A 21 -6.708 13.142 -7.604 1.00 0.00 C ATOM 327 OG1 THR A 21 -6.228 12.269 -6.593 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.948 12.732 -8.877 1.00 0.00 C ATOM 0 H THR A 21 -7.789 14.546 -5.584 1.00 0.00 H new ATOM 0 HA THR A 21 -5.346 14.714 -7.219 1.00 0.00 H new ATOM 0 HB THR A 21 -7.782 13.079 -7.779 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.822 11.493 -6.522 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.192 11.700 -9.130 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.238 13.385 -9.700 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.875 12.820 -8.704 1.00 0.00 H new ATOM 336 N LYS A 22 -7.902 16.464 -7.557 1.00 0.00 N ATOM 337 CA LYS A 22 -8.653 17.515 -8.218 1.00 0.00 C ATOM 338 C LYS A 22 -9.538 17.092 -9.397 1.00 0.00 C ATOM 339 O LYS A 22 -9.598 17.750 -10.435 1.00 0.00 O ATOM 340 CB LYS A 22 -7.780 18.767 -8.552 1.00 0.00 C ATOM 341 CG LYS A 22 -6.738 18.581 -9.676 1.00 0.00 C ATOM 342 CD LYS A 22 -6.123 19.900 -10.175 1.00 0.00 C ATOM 343 CE LYS A 22 -5.664 19.838 -11.637 1.00 0.00 C ATOM 344 NZ LYS A 22 -4.791 18.661 -11.842 1.00 0.00 N ATOM 0 H LYS A 22 -8.042 16.483 -6.547 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.376 17.803 -7.455 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.444 19.585 -8.830 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.258 19.074 -7.646 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.940 17.932 -9.315 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.210 18.070 -10.515 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.856 20.700 -10.065 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.272 20.158 -9.544 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.530 19.779 -12.297 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.127 20.750 -11.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.336 18.725 -12.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.061 18.637 -11.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.362 17.793 -11.794 1.00 0.00 H new ATOM 358 N LYS A 23 -10.295 15.985 -9.274 1.00 0.00 N ATOM 359 CA LYS A 23 -11.105 15.491 -10.381 1.00 0.00 C ATOM 360 C LYS A 23 -12.563 15.924 -10.307 1.00 0.00 C ATOM 361 O LYS A 23 -13.426 15.337 -10.957 1.00 0.00 O ATOM 362 CB LYS A 23 -10.992 13.952 -10.547 1.00 0.00 C ATOM 363 CG LYS A 23 -9.609 13.516 -11.071 1.00 0.00 C ATOM 364 CD LYS A 23 -9.663 12.342 -12.073 1.00 0.00 C ATOM 365 CE LYS A 23 -10.229 12.734 -13.451 1.00 0.00 C ATOM 366 NZ LYS A 23 -10.224 11.577 -14.382 1.00 0.00 N ATOM 0 H LYS A 23 -10.356 15.426 -8.423 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.687 15.959 -11.272 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.182 13.471 -9.587 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.763 13.606 -11.235 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.127 14.368 -11.550 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.984 13.231 -10.225 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.658 11.940 -12.203 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.274 11.544 -11.652 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.247 13.108 -13.336 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.637 13.546 -13.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.610 11.870 -15.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.249 11.237 -14.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.809 10.812 -13.989 1.00 0.00 H new HETATM 380 N ABA A 24 -12.871 16.986 -9.543 1.00 0.00 N HETATM 381 CA ABA A 24 -14.181 17.612 -9.531 1.00 0.00 C HETATM 382 C ABA A 24 -14.026 19.042 -10.006 1.00 0.00 C HETATM 383 O ABA A 24 -13.010 19.687 -9.740 1.00 0.00 O HETATM 384 CB ABA A 24 -14.822 17.628 -8.115 1.00 0.00 C HETATM 385 CG ABA A 24 -15.130 16.220 -7.658 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.826 15.755 -8.356 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.737 18.220 -8.130 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -14.144 18.106 -7.408 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.836 17.033 -10.182 1.00 0.00 H new TER 391 ABA A 24