USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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+ -137:sc= 0.623 (180deg=-0.0289) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.834 (180deg=0.421) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 160:sc= 0.805 USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00328) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 1.2 (180deg=1.18) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.821 4.095 -8.386 1.00 0.00 N ATOM 2 CA PHE A 1 2.285 4.697 -7.165 1.00 0.00 C ATOM 3 C PHE A 1 1.464 4.203 -6.003 1.00 0.00 C ATOM 4 O PHE A 1 0.236 4.251 -6.032 1.00 0.00 O ATOM 5 CB PHE A 1 2.341 6.256 -7.239 1.00 0.00 C ATOM 6 CG PHE A 1 1.017 6.903 -7.588 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.621 7.050 -8.929 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.172 7.398 -6.578 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.595 7.665 -9.255 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.042 8.020 -6.900 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.426 8.151 -8.239 1.00 0.00 C ATOM 0 H1 PHE A 1 2.637 3.803 -8.961 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.238 3.263 -8.163 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.252 4.784 -8.918 1.00 0.00 H new ATOM 0 HA PHE A 1 3.318 4.385 -7.010 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.681 6.643 -6.279 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.084 6.548 -7.982 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.262 6.684 -9.718 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.462 7.298 -5.543 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.891 7.764 -10.289 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.681 8.398 -6.115 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.363 8.627 -8.488 1.00 0.00 H new ATOM 21 N LEU A 2 2.155 3.693 -4.955 1.00 0.00 N ATOM 22 CA LEU A 2 1.537 3.005 -3.832 1.00 0.00 C ATOM 23 C LEU A 2 0.938 1.658 -4.247 1.00 0.00 C ATOM 24 O LEU A 2 0.720 1.388 -5.428 1.00 0.00 O ATOM 25 CB LEU A 2 0.515 3.857 -3.005 1.00 0.00 C ATOM 26 CG LEU A 2 1.097 4.932 -2.051 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.910 4.315 -0.903 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.901 6.020 -2.773 1.00 0.00 C ATOM 0 H LEU A 2 3.170 3.757 -4.880 1.00 0.00 H new ATOM 0 HA LEU A 2 2.363 2.822 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.155 4.355 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.093 3.174 -2.413 1.00 0.00 H new ATOM 0 HG LEU A 2 0.228 5.426 -1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.296 5.108 -0.263 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.270 3.656 -0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.742 3.742 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.278 6.738 -2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.739 5.564 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.258 6.533 -3.489 1.00 0.00 H new ATOM 40 N PRO A 3 0.685 0.713 -3.352 1.00 0.00 N ATOM 41 CA PRO A 3 -0.378 -0.249 -3.592 1.00 0.00 C ATOM 42 C PRO A 3 -1.749 0.435 -3.606 1.00 0.00 C ATOM 43 O PRO A 3 -1.849 1.659 -3.612 1.00 0.00 O ATOM 44 CB PRO A 3 -0.215 -1.231 -2.417 1.00 0.00 C ATOM 45 CG PRO A 3 0.306 -0.361 -1.272 1.00 0.00 C ATOM 46 CD PRO A 3 1.231 0.620 -1.994 1.00 0.00 C ATOM 0 HA PRO A 3 -0.317 -0.745 -4.561 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.162 -1.704 -2.159 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.485 -2.031 -2.660 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.503 0.152 -0.752 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.841 -0.949 -0.527 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.238 1.593 -1.502 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.260 0.260 -2.004 1.00 0.00 H new ATOM 54 N ILE A 4 -2.841 -0.343 -3.553 1.00 0.00 N ATOM 55 CA ILE A 4 -4.214 0.100 -3.751 1.00 0.00 C ATOM 56 C ILE A 4 -4.678 1.323 -2.983 1.00 0.00 C ATOM 57 O ILE A 4 -5.587 2.007 -3.426 1.00 0.00 O ATOM 58 CB ILE A 4 -5.219 -1.040 -3.570 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.173 -1.667 -2.155 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.959 -2.082 -4.681 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.271 -2.715 -1.924 1.00 0.00 C ATOM 0 H ILE A 4 -2.779 -1.343 -3.362 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.187 0.431 -4.789 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.231 -0.644 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.199 -2.131 -2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.271 -0.877 -1.411 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.662 -2.908 -4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.091 -1.614 -5.657 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.940 -2.460 -4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.184 -3.116 -0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.249 -2.250 -2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.160 -3.524 -2.647 1.00 0.00 H new ATOM 73 N LEU A 5 -4.107 1.605 -1.799 1.00 0.00 N ATOM 74 CA LEU A 5 -4.325 2.773 -0.961 1.00 0.00 C ATOM 75 C LEU A 5 -4.580 4.109 -1.656 1.00 0.00 C ATOM 76 O LEU A 5 -5.512 4.825 -1.298 1.00 0.00 O ATOM 77 CB LEU A 5 -3.132 2.916 0.018 1.00 0.00 C ATOM 78 CG LEU A 5 -2.781 1.628 0.802 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.560 1.870 1.699 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.956 1.106 1.644 1.00 0.00 C ATOM 0 H LEU A 5 -3.431 0.966 -1.381 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.270 2.567 -0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.254 3.233 -0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.358 3.709 0.731 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.550 0.861 0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.323 0.957 2.245 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.707 2.156 1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.781 2.669 2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.652 0.202 2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.251 1.866 2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.799 0.879 0.991 1.00 0.00 H new ATOM 92 N ALA A 6 -3.797 4.466 -2.695 1.00 0.00 N ATOM 93 CA ALA A 6 -4.035 5.661 -3.490 1.00 0.00 C ATOM 94 C ALA A 6 -5.376 5.634 -4.237 1.00 0.00 C ATOM 95 O ALA A 6 -6.171 6.573 -4.208 1.00 0.00 O ATOM 96 CB ALA A 6 -2.881 5.796 -4.499 1.00 0.00 C ATOM 0 H ALA A 6 -2.986 3.926 -2.996 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.080 6.514 -2.813 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.034 6.686 -5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.936 5.882 -3.962 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.854 4.915 -5.141 1.00 0.00 H new ATOM 102 N SER A 7 -5.697 4.499 -4.879 1.00 0.00 N ATOM 103 CA SER A 7 -6.987 4.220 -5.483 1.00 0.00 C ATOM 104 C SER A 7 -8.121 4.061 -4.480 1.00 0.00 C ATOM 105 O SER A 7 -9.275 4.375 -4.753 1.00 0.00 O ATOM 106 CB SER A 7 -6.971 2.911 -6.318 1.00 0.00 C ATOM 107 OG SER A 7 -5.847 2.873 -7.195 1.00 0.00 O ATOM 0 H SER A 7 -5.035 3.731 -4.989 1.00 0.00 H new ATOM 0 HA SER A 7 -7.166 5.096 -6.106 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.943 2.050 -5.650 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.891 2.835 -6.898 1.00 0.00 H new ATOM 0 HG SER A 7 -5.860 2.038 -7.708 1.00 0.00 H new ATOM 113 N LEU A 8 -7.850 3.547 -3.269 1.00 0.00 N ATOM 114 CA LEU A 8 -8.814 3.540 -2.186 1.00 0.00 C ATOM 115 C LEU A 8 -9.172 4.923 -1.693 1.00 0.00 C ATOM 116 O LEU A 8 -10.349 5.211 -1.475 1.00 0.00 O ATOM 117 CB LEU A 8 -8.398 2.646 -0.990 1.00 0.00 C ATOM 118 CG LEU A 8 -8.333 1.133 -1.301 1.00 0.00 C ATOM 119 CD1 LEU A 8 -7.816 0.366 -0.075 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.692 0.548 -1.719 1.00 0.00 C ATOM 0 H LEU A 8 -6.953 3.127 -3.026 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.705 3.101 -2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.420 2.971 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.103 2.805 -0.174 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.651 1.019 -2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.774 -0.699 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.818 0.722 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.489 0.530 0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.582 -0.517 -1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.412 0.690 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.046 1.056 -2.616 1.00 0.00 H new ATOM 132 N ALA A 9 -8.182 5.837 -1.586 1.00 0.00 N ATOM 133 CA ALA A 9 -8.419 7.245 -1.333 1.00 0.00 C ATOM 134 C ALA A 9 -9.301 7.856 -2.412 1.00 0.00 C ATOM 135 O ALA A 9 -10.265 8.555 -2.123 1.00 0.00 O ATOM 136 CB ALA A 9 -7.080 8.005 -1.201 1.00 0.00 C ATOM 0 H ALA A 9 -7.194 5.600 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.953 7.337 -0.387 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.278 9.060 -1.011 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.506 7.589 -0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.511 7.903 -2.125 1.00 0.00 H new ATOM 142 N ALA A 10 -9.044 7.512 -3.685 1.00 0.00 N ATOM 143 CA ALA A 10 -9.874 7.881 -4.807 1.00 0.00 C ATOM 144 C ALA A 10 -11.321 7.374 -4.782 1.00 0.00 C ATOM 145 O ALA A 10 -12.264 8.087 -5.112 1.00 0.00 O ATOM 146 CB ALA A 10 -9.223 7.316 -6.087 1.00 0.00 C ATOM 0 H ALA A 10 -8.231 6.957 -3.952 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.935 8.969 -4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.831 7.581 -6.952 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.224 7.737 -6.203 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.153 6.231 -6.011 1.00 0.00 H new ATOM 152 N LYS A 11 -11.532 6.098 -4.419 1.00 0.00 N ATOM 153 CA LYS A 11 -12.835 5.464 -4.480 1.00 0.00 C ATOM 154 C LYS A 11 -13.703 5.722 -3.264 1.00 0.00 C ATOM 155 O LYS A 11 -14.914 5.921 -3.363 1.00 0.00 O ATOM 156 CB LYS A 11 -12.646 3.925 -4.677 1.00 0.00 C ATOM 157 CG LYS A 11 -13.930 3.065 -4.801 1.00 0.00 C ATOM 158 CD LYS A 11 -14.429 2.518 -3.446 1.00 0.00 C ATOM 159 CE LYS A 11 -15.893 2.074 -3.404 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.302 1.953 -1.985 1.00 0.00 N ATOM 0 H LYS A 11 -10.793 5.485 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.361 5.908 -5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.047 3.770 -5.575 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.065 3.545 -3.837 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.718 3.664 -5.256 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.736 2.229 -5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.804 1.670 -3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.281 3.288 -2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.524 2.797 -3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.015 1.120 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.021 1.207 -1.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.474 1.709 -1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.698 2.858 -1.660 1.00 0.00 H new ATOM 174 N PHE A 12 -13.119 5.671 -2.051 1.00 0.00 N ATOM 175 CA PHE A 12 -13.873 5.882 -0.829 1.00 0.00 C ATOM 176 C PHE A 12 -13.958 7.343 -0.486 1.00 0.00 C ATOM 177 O PHE A 12 -14.863 7.788 0.215 1.00 0.00 O ATOM 178 CB PHE A 12 -13.244 5.112 0.357 1.00 0.00 C ATOM 179 CG PHE A 12 -13.720 3.685 0.364 1.00 0.00 C ATOM 180 CD1 PHE A 12 -14.926 3.367 1.010 1.00 0.00 C ATOM 181 CD2 PHE A 12 -12.953 2.648 -0.195 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.340 2.035 1.138 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.370 1.313 -0.080 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.559 1.007 0.595 1.00 0.00 C ATOM 0 H PHE A 12 -12.127 5.485 -1.905 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.879 5.501 -1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.157 5.140 0.282 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.511 5.596 1.296 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.541 4.158 1.413 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.036 2.880 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.259 1.801 1.654 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.775 0.522 -0.512 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.873 -0.021 0.697 1.00 0.00 H new ATOM 194 N GLY A 13 -13.055 8.130 -1.071 1.00 0.00 N ATOM 195 CA GLY A 13 -13.201 9.555 -1.156 1.00 0.00 C ATOM 196 C GLY A 13 -13.520 9.976 -2.555 1.00 0.00 C ATOM 197 O GLY A 13 -12.601 10.388 -3.250 1.00 0.00 O ATOM 0 H GLY A 13 -12.199 7.778 -1.499 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.993 9.884 -0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.282 10.039 -0.827 1.00 0.00 H new ATOM 201 N PRO A 14 -14.762 10.024 -3.035 1.00 0.00 N ATOM 202 CA PRO A 14 -15.111 10.864 -4.182 1.00 0.00 C ATOM 203 C PRO A 14 -14.863 12.316 -3.831 1.00 0.00 C ATOM 204 O PRO A 14 -14.543 13.114 -4.705 1.00 0.00 O ATOM 205 CB PRO A 14 -16.586 10.543 -4.454 1.00 0.00 C ATOM 206 CG PRO A 14 -17.134 10.064 -3.103 1.00 0.00 C ATOM 207 CD PRO A 14 -15.935 9.351 -2.472 1.00 0.00 C ATOM 0 HA PRO A 14 -14.515 10.677 -5.075 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.124 11.422 -4.811 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.690 9.774 -5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.476 10.897 -2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.982 9.391 -3.228 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.954 9.432 -1.385 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.935 8.288 -2.713 1.00 0.00 H new ATOM 215 N LYS A 15 -14.956 12.654 -2.525 1.00 0.00 N ATOM 216 CA LYS A 15 -14.437 13.884 -1.973 1.00 0.00 C ATOM 217 C LYS A 15 -12.927 14.021 -2.168 1.00 0.00 C ATOM 218 O LYS A 15 -12.433 15.047 -2.622 1.00 0.00 O ATOM 219 CB LYS A 15 -14.674 13.944 -0.440 1.00 0.00 C ATOM 220 CG LYS A 15 -16.144 13.891 0.011 1.00 0.00 C ATOM 221 CD LYS A 15 -16.234 13.986 1.548 1.00 0.00 C ATOM 222 CE LYS A 15 -17.660 13.928 2.109 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.633 14.024 3.590 1.00 0.00 N ATOM 0 H LYS A 15 -15.405 12.057 -1.830 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.962 14.681 -2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.141 13.114 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.229 14.863 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.701 14.710 -0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.604 12.964 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.653 13.173 1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.769 14.918 1.869 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.255 14.743 1.695 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.140 12.997 1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.605 13.984 3.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.082 13.232 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.193 14.923 3.872 1.00 0.00 H new ATOM 237 N LEU A 16 -12.158 12.962 -1.846 1.00 0.00 N ATOM 238 CA LEU A 16 -10.719 12.938 -1.992 1.00 0.00 C ATOM 239 C LEU A 16 -10.238 12.937 -3.431 1.00 0.00 C ATOM 240 O LEU A 16 -9.322 13.672 -3.762 1.00 0.00 O ATOM 241 CB LEU A 16 -10.051 11.773 -1.235 1.00 0.00 C ATOM 242 CG LEU A 16 -10.262 11.774 0.293 1.00 0.00 C ATOM 243 CD1 LEU A 16 -9.689 10.479 0.888 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.614 12.990 0.972 1.00 0.00 C ATOM 0 H LEU A 16 -12.541 12.094 -1.473 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.408 13.879 -1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.431 10.834 -1.637 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.980 11.796 -1.438 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.334 11.834 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.837 10.478 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.199 9.621 0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.623 10.418 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.791 12.944 2.047 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.541 12.985 0.780 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.050 13.905 0.572 1.00 0.00 H new ATOM 256 N PHE A 17 -10.825 12.160 -4.361 1.00 0.00 N ATOM 257 CA PHE A 17 -10.404 12.213 -5.755 1.00 0.00 C ATOM 258 C PHE A 17 -10.717 13.538 -6.432 1.00 0.00 C ATOM 259 O PHE A 17 -9.934 14.042 -7.233 1.00 0.00 O ATOM 260 CB PHE A 17 -10.952 11.030 -6.604 1.00 0.00 C ATOM 261 CG PHE A 17 -9.920 10.451 -7.558 1.00 0.00 C ATOM 262 CD1 PHE A 17 -10.295 10.045 -8.851 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.597 10.195 -7.142 1.00 0.00 C ATOM 264 CE1 PHE A 17 -9.376 9.414 -9.704 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.675 9.570 -7.992 1.00 0.00 C ATOM 266 CZ PHE A 17 -8.063 9.189 -9.279 1.00 0.00 C ATOM 0 H PHE A 17 -11.579 11.501 -4.167 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.319 12.117 -5.711 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.302 10.243 -5.936 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.815 11.370 -7.176 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.304 10.221 -9.193 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.289 10.486 -6.149 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.684 9.102 -10.691 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.667 9.383 -7.653 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.351 8.722 -9.944 1.00 0.00 H new HETATM 276 N ABA A 18 -11.869 14.160 -6.112 1.00 0.00 N HETATM 277 CA ABA A 18 -12.162 15.523 -6.520 1.00 0.00 C HETATM 278 C ABA A 18 -11.256 16.573 -5.889 1.00 0.00 C HETATM 279 O ABA A 18 -10.897 17.537 -6.558 1.00 0.00 O HETATM 280 CB ABA A 18 -13.647 15.905 -6.285 1.00 0.00 C HETATM 281 CG ABA A 18 -14.526 15.181 -7.281 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.407 14.105 -7.156 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.776 16.982 -6.388 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.943 15.645 -5.269 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.958 15.527 -7.591 1.00 0.00 H new ATOM 287 N LEU A 19 -10.862 16.427 -4.606 1.00 0.00 N ATOM 288 CA LEU A 19 -10.003 17.403 -3.955 1.00 0.00 C ATOM 289 C LEU A 19 -8.508 17.146 -4.125 1.00 0.00 C ATOM 290 O LEU A 19 -7.791 17.966 -4.690 1.00 0.00 O ATOM 291 CB LEU A 19 -10.320 17.494 -2.439 1.00 0.00 C ATOM 292 CG LEU A 19 -9.470 18.519 -1.647 1.00 0.00 C ATOM 293 CD1 LEU A 19 -9.615 19.950 -2.192 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.823 18.484 -0.153 1.00 0.00 C ATOM 0 H LEU A 19 -11.131 15.641 -4.014 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.225 18.344 -4.459 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.373 17.750 -2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -10.179 16.509 -1.995 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.428 18.225 -1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.999 20.628 -1.602 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.291 19.978 -3.232 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.658 20.259 -2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.213 19.212 0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.877 18.728 -0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.629 17.487 0.243 1.00 0.00 H new ATOM 306 N VAL A 20 -7.999 15.992 -3.647 1.00 0.00 N ATOM 307 CA VAL A 20 -6.585 15.650 -3.597 1.00 0.00 C ATOM 308 C VAL A 20 -6.012 15.424 -4.981 1.00 0.00 C ATOM 309 O VAL A 20 -4.965 15.956 -5.344 1.00 0.00 O ATOM 310 CB VAL A 20 -6.315 14.417 -2.733 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.803 14.103 -2.674 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.850 14.674 -1.311 1.00 0.00 C ATOM 0 H VAL A 20 -8.594 15.253 -3.274 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.089 16.507 -3.141 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.822 13.559 -3.175 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.638 13.222 -2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.431 13.912 -3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.271 14.953 -2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.662 13.800 -0.688 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.345 15.540 -0.883 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.922 14.864 -1.355 1.00 0.00 H new ATOM 322 N THR A 21 -6.726 14.649 -5.817 1.00 0.00 N ATOM 323 CA THR A 21 -6.211 14.265 -7.129 1.00 0.00 C ATOM 324 C THR A 21 -6.831 15.128 -8.212 1.00 0.00 C ATOM 325 O THR A 21 -6.510 15.031 -9.395 1.00 0.00 O ATOM 326 CB THR A 21 -6.441 12.797 -7.465 1.00 0.00 C ATOM 327 OG1 THR A 21 -6.152 12.000 -6.326 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.487 12.305 -8.566 1.00 0.00 C ATOM 0 H THR A 21 -7.653 14.282 -5.603 1.00 0.00 H new ATOM 0 HA THR A 21 -5.133 14.421 -7.086 1.00 0.00 H new ATOM 0 HB THR A 21 -7.477 12.709 -7.791 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.592 11.129 -6.416 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.684 11.254 -8.775 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.644 12.891 -9.472 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.456 12.421 -8.233 1.00 0.00 H new ATOM 336 N LYS A 22 -7.740 16.042 -7.819 1.00 0.00 N ATOM 337 CA LYS A 22 -8.381 17.022 -8.676 1.00 0.00 C ATOM 338 C LYS A 22 -9.096 16.435 -9.900 1.00 0.00 C ATOM 339 O LYS A 22 -8.978 16.918 -11.023 1.00 0.00 O ATOM 340 CB LYS A 22 -7.361 18.138 -9.074 1.00 0.00 C ATOM 341 CG LYS A 22 -7.903 19.585 -9.172 1.00 0.00 C ATOM 342 CD LYS A 22 -8.836 19.925 -10.357 1.00 0.00 C ATOM 343 CE LYS A 22 -8.237 19.809 -11.771 1.00 0.00 C ATOM 344 NZ LYS A 22 -7.077 20.709 -11.931 1.00 0.00 N ATOM 0 H LYS A 22 -8.052 16.109 -6.850 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.184 17.462 -8.085 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.549 18.129 -8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.928 17.873 -10.039 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.439 19.805 -8.249 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.049 20.261 -9.213 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.706 19.271 -10.302 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.196 20.945 -10.224 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.931 18.779 -11.957 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.997 20.054 -12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.703 20.624 -12.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.373 21.691 -11.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.337 20.446 -11.249 1.00 0.00 H new ATOM 358 N LYS A 23 -9.884 15.357 -9.737 1.00 0.00 N ATOM 359 CA LYS A 23 -10.523 14.725 -10.882 1.00 0.00 C ATOM 360 C LYS A 23 -11.956 15.163 -11.095 1.00 0.00 C ATOM 361 O LYS A 23 -12.592 14.694 -12.042 1.00 0.00 O ATOM 362 CB LYS A 23 -10.445 13.180 -10.806 1.00 0.00 C ATOM 363 CG LYS A 23 -9.206 12.602 -11.517 1.00 0.00 C ATOM 364 CD LYS A 23 -9.109 12.827 -13.047 1.00 0.00 C ATOM 365 CE LYS A 23 -10.281 12.305 -13.901 1.00 0.00 C ATOM 366 NZ LYS A 23 -11.331 13.334 -14.112 1.00 0.00 N ATOM 0 H LYS A 23 -10.085 14.920 -8.838 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.954 15.066 -11.747 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.432 12.874 -9.760 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.344 12.754 -11.252 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.318 13.031 -11.054 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.177 11.529 -11.329 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.007 13.897 -13.227 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.193 12.355 -13.403 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.903 11.973 -14.868 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.722 11.435 -13.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.135 12.911 -14.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.653 13.695 -13.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.941 14.118 -14.674 1.00 0.00 H new HETATM 380 N ABA A 24 -12.463 16.096 -10.273 1.00 0.00 N HETATM 381 CA ABA A 24 -13.744 16.749 -10.471 1.00 0.00 C HETATM 382 C ABA A 24 -13.526 18.104 -11.127 1.00 0.00 C HETATM 383 O ABA A 24 -12.392 18.516 -11.398 1.00 0.00 O HETATM 384 CB ABA A 24 -14.506 16.961 -9.129 1.00 0.00 C HETATM 385 CG ABA A 24 -14.886 15.636 -8.500 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.530 15.081 -9.182 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.404 17.553 -9.307 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.882 17.528 -8.439 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.347 16.101 -11.107 1.00 0.00 H new TER 391 ABA A 24