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 Set 1.1: A 21 THR OG1 : rot 57:sc= 1.38 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -159:sc= 3.8 (180deg=2.69) USER MOD Single : A 1 PHE N :NH3+ -150:sc= 0 (180deg=-0.518) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.83 (180deg=1.69) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 1.23 (180deg=1.09) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.058 1.925 0.264 1.00 0.00 N ATOM 2 CA PHE A 1 3.397 0.577 -0.108 1.00 0.00 C ATOM 3 C PHE A 1 2.775 0.261 -1.459 1.00 0.00 C ATOM 4 O PHE A 1 3.313 0.609 -2.508 1.00 0.00 O ATOM 5 CB PHE A 1 2.986 -0.400 1.038 1.00 0.00 C ATOM 6 CG PHE A 1 3.390 -1.844 0.840 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.529 -2.862 1.287 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.628 -2.208 0.278 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.892 -4.211 1.178 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.996 -3.555 0.169 1.00 0.00 C ATOM 11 CZ PHE A 1 4.130 -4.556 0.624 1.00 0.00 C ATOM 0 H1 PHE A 1 3.817 2.324 0.852 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.943 2.503 -0.593 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.168 1.923 0.802 1.00 0.00 H new ATOM 0 HA PHE A 1 4.473 0.455 -0.231 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.424 -0.043 1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.903 -0.357 1.157 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.575 -2.601 1.720 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.302 -1.440 -0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.218 -4.982 1.521 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.948 -3.821 -0.266 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.417 -5.594 0.548 1.00 0.00 H new ATOM 21 N LEU A 2 1.644 -0.472 -1.476 1.00 0.00 N ATOM 22 CA LEU A 2 0.790 -0.675 -2.631 1.00 0.00 C ATOM 23 C LEU A 2 0.496 0.575 -3.482 1.00 0.00 C ATOM 24 O LEU A 2 0.312 1.661 -2.930 1.00 0.00 O ATOM 25 CB LEU A 2 -0.560 -1.312 -2.202 1.00 0.00 C ATOM 26 CG LEU A 2 -0.469 -2.537 -1.265 1.00 0.00 C ATOM 27 CD1 LEU A 2 -1.874 -2.995 -0.844 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.286 -3.706 -1.909 1.00 0.00 C ATOM 0 H LEU A 2 1.299 -0.952 -0.645 1.00 0.00 H new ATOM 0 HA LEU A 2 1.370 -1.341 -3.270 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.158 -0.546 -1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.100 -1.608 -3.101 1.00 0.00 H new ATOM 0 HG LEU A 2 0.093 -2.224 -0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.793 -3.859 -0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.379 -2.184 -0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.448 -3.268 -1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.324 -4.543 -1.212 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.229 -4.014 -2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.301 -3.393 -2.155 1.00 0.00 H new ATOM 40 N PRO A 3 0.369 0.520 -4.808 1.00 0.00 N ATOM 41 CA PRO A 3 0.169 1.734 -5.604 1.00 0.00 C ATOM 42 C PRO A 3 -1.274 2.178 -5.488 1.00 0.00 C ATOM 43 O PRO A 3 -1.581 3.357 -5.650 1.00 0.00 O ATOM 44 CB PRO A 3 0.508 1.280 -7.039 1.00 0.00 C ATOM 45 CG PRO A 3 0.259 -0.236 -7.045 1.00 0.00 C ATOM 46 CD PRO A 3 0.679 -0.650 -5.636 1.00 0.00 C ATOM 0 HA PRO A 3 0.778 2.581 -5.287 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.120 1.786 -7.772 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.543 1.511 -7.292 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.786 -0.474 -7.242 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.851 -0.741 -7.809 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.132 -1.531 -5.300 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.740 -0.898 -5.594 1.00 0.00 H new ATOM 54 N ILE A 4 -2.179 1.226 -5.197 1.00 0.00 N ATOM 55 CA ILE A 4 -3.589 1.432 -4.935 1.00 0.00 C ATOM 56 C ILE A 4 -3.937 2.431 -3.856 1.00 0.00 C ATOM 57 O ILE A 4 -5.075 2.868 -3.784 1.00 0.00 O ATOM 58 CB ILE A 4 -4.394 0.145 -4.717 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.040 -0.594 -3.405 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.227 -0.757 -5.960 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.008 -1.735 -3.066 1.00 0.00 C ATOM 0 H ILE A 4 -1.917 0.242 -5.139 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.894 1.880 -5.880 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.443 0.416 -4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.030 -0.996 -3.485 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.034 0.123 -2.584 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -4.794 -1.677 -5.821 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.596 -0.233 -6.842 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.173 -0.998 -6.096 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.700 -2.209 -2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.016 -1.336 -2.954 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.997 -2.472 -3.869 1.00 0.00 H new ATOM 73 N LEU A 5 -3.011 2.817 -2.959 1.00 0.00 N ATOM 74 CA LEU A 5 -3.283 3.787 -1.911 1.00 0.00 C ATOM 75 C LEU A 5 -3.722 5.150 -2.439 1.00 0.00 C ATOM 76 O LEU A 5 -4.662 5.760 -1.930 1.00 0.00 O ATOM 77 CB LEU A 5 -2.064 3.906 -0.969 1.00 0.00 C ATOM 78 CG LEU A 5 -1.651 2.570 -0.302 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.370 2.760 0.520 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.757 1.970 0.580 1.00 0.00 C ATOM 0 H LEU A 5 -2.056 2.458 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.136 3.412 -1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.217 4.295 -1.535 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.289 4.635 -0.190 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.471 1.861 -1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.091 1.814 0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.435 3.095 -0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.543 3.506 1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.406 1.036 1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.009 2.672 1.375 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.641 1.776 -0.027 1.00 0.00 H new ATOM 92 N ALA A 6 -3.111 5.617 -3.546 1.00 0.00 N ATOM 93 CA ALA A 6 -3.572 6.775 -4.288 1.00 0.00 C ATOM 94 C ALA A 6 -4.977 6.585 -4.873 1.00 0.00 C ATOM 95 O ALA A 6 -5.847 7.453 -4.800 1.00 0.00 O ATOM 96 CB ALA A 6 -2.579 7.036 -5.439 1.00 0.00 C ATOM 0 H ALA A 6 -2.276 5.186 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.623 7.618 -3.598 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.906 7.904 -6.012 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.587 7.225 -5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.541 6.164 -6.092 1.00 0.00 H new ATOM 102 N SER A 7 -5.247 5.396 -5.441 1.00 0.00 N ATOM 103 CA SER A 7 -6.551 4.999 -5.944 1.00 0.00 C ATOM 104 C SER A 7 -7.625 4.899 -4.880 1.00 0.00 C ATOM 105 O SER A 7 -8.774 5.262 -5.101 1.00 0.00 O ATOM 106 CB SER A 7 -6.527 3.615 -6.650 1.00 0.00 C ATOM 107 OG SER A 7 -5.430 3.513 -7.556 1.00 0.00 O ATOM 0 H SER A 7 -4.537 4.673 -5.561 1.00 0.00 H new ATOM 0 HA SER A 7 -6.791 5.802 -6.642 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.459 2.825 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.462 3.464 -7.189 1.00 0.00 H new ATOM 0 HG SER A 7 -5.440 2.631 -7.984 1.00 0.00 H new ATOM 113 N LEU A 8 -7.292 4.385 -3.684 1.00 0.00 N ATOM 114 CA LEU A 8 -8.159 4.355 -2.525 1.00 0.00 C ATOM 115 C LEU A 8 -8.502 5.727 -2.007 1.00 0.00 C ATOM 116 O LEU A 8 -9.662 5.994 -1.697 1.00 0.00 O ATOM 117 CB LEU A 8 -7.575 3.501 -1.371 1.00 0.00 C ATOM 118 CG LEU A 8 -7.539 1.980 -1.641 1.00 0.00 C ATOM 119 CD1 LEU A 8 -6.786 1.265 -0.511 1.00 0.00 C ATOM 120 CD2 LEU A 8 -8.941 1.366 -1.784 1.00 0.00 C ATOM 0 H LEU A 8 -6.378 3.968 -3.506 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.078 3.887 -2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.561 3.842 -1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.163 3.682 -0.471 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.023 1.842 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.765 0.193 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.765 1.644 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.292 1.449 0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.852 0.296 -1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.504 1.527 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.462 1.839 -2.616 1.00 0.00 H new ATOM 132 N ALA A 9 -7.524 6.655 -1.972 1.00 0.00 N ATOM 133 CA ALA A 9 -7.771 8.048 -1.667 1.00 0.00 C ATOM 134 C ALA A 9 -8.763 8.665 -2.641 1.00 0.00 C ATOM 135 O ALA A 9 -9.732 9.303 -2.245 1.00 0.00 O ATOM 136 CB ALA A 9 -6.443 8.829 -1.681 1.00 0.00 C ATOM 0 H ALA A 9 -6.544 6.442 -2.157 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.211 8.106 -0.672 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.635 9.877 -1.451 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.767 8.411 -0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.986 8.752 -2.668 1.00 0.00 H new ATOM 142 N ALA A 10 -8.600 8.399 -3.946 1.00 0.00 N ATOM 143 CA ALA A 10 -9.570 8.766 -4.949 1.00 0.00 C ATOM 144 C ALA A 10 -10.949 8.090 -4.837 1.00 0.00 C ATOM 145 O ALA A 10 -11.997 8.715 -4.961 1.00 0.00 O ATOM 146 CB ALA A 10 -8.972 8.421 -6.327 1.00 0.00 C ATOM 0 H ALA A 10 -7.781 7.920 -4.321 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.761 9.829 -4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.683 8.687 -7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.047 8.979 -6.472 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.763 7.352 -6.376 1.00 0.00 H new ATOM 152 N LYS A 11 -11.016 6.770 -4.618 1.00 0.00 N ATOM 153 CA LYS A 11 -12.281 6.070 -4.724 1.00 0.00 C ATOM 154 C LYS A 11 -13.061 5.985 -3.423 1.00 0.00 C ATOM 155 O LYS A 11 -14.289 5.868 -3.424 1.00 0.00 O ATOM 156 CB LYS A 11 -12.032 4.636 -5.276 1.00 0.00 C ATOM 157 CG LYS A 11 -13.291 3.761 -5.473 1.00 0.00 C ATOM 158 CD LYS A 11 -13.430 2.629 -4.430 1.00 0.00 C ATOM 159 CE LYS A 11 -14.854 2.398 -3.900 1.00 0.00 C ATOM 160 NZ LYS A 11 -15.176 3.373 -2.834 1.00 0.00 N ATOM 0 H LYS A 11 -10.219 6.183 -4.371 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.897 6.656 -5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.518 4.720 -6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.356 4.118 -4.596 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.175 4.397 -5.426 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.266 3.323 -6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.070 1.701 -4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.777 2.852 -3.586 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.571 2.492 -4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.944 1.383 -3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.192 3.328 -2.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.630 3.145 -1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.933 4.332 -3.155 1.00 0.00 H new ATOM 174 N PHE A 12 -12.402 6.042 -2.254 1.00 0.00 N ATOM 175 CA PHE A 12 -13.107 6.097 -0.984 1.00 0.00 C ATOM 176 C PHE A 12 -13.182 7.501 -0.466 1.00 0.00 C ATOM 177 O PHE A 12 -14.015 7.819 0.379 1.00 0.00 O ATOM 178 CB PHE A 12 -12.465 5.175 0.081 1.00 0.00 C ATOM 179 CG PHE A 12 -12.999 3.784 -0.099 1.00 0.00 C ATOM 180 CD1 PHE A 12 -14.237 3.437 0.469 1.00 0.00 C ATOM 181 CD2 PHE A 12 -12.288 2.821 -0.828 1.00 0.00 C ATOM 182 CE1 PHE A 12 -14.751 2.143 0.321 1.00 0.00 C ATOM 183 CE2 PHE A 12 -12.796 1.523 -0.976 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.029 1.185 -0.402 1.00 0.00 C ATOM 0 H PHE A 12 -11.385 6.051 -2.173 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.118 5.736 -1.174 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.380 5.179 -0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.692 5.540 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.797 4.175 1.024 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.342 3.081 -1.279 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.702 1.884 0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.238 0.784 -1.532 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.422 0.186 -0.517 1.00 0.00 H new ATOM 194 N GLY A 13 -12.409 8.410 -1.068 1.00 0.00 N ATOM 195 CA GLY A 13 -12.709 9.816 -1.023 1.00 0.00 C ATOM 196 C GLY A 13 -13.244 10.264 -2.348 1.00 0.00 C ATOM 197 O GLY A 13 -12.465 10.831 -3.102 1.00 0.00 O ATOM 0 H GLY A 13 -11.566 8.178 -1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.440 10.016 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.811 10.381 -0.773 1.00 0.00 H new ATOM 201 N PRO A 14 -14.518 10.144 -2.728 1.00 0.00 N ATOM 202 CA PRO A 14 -15.038 10.821 -3.915 1.00 0.00 C ATOM 203 C PRO A 14 -14.947 12.325 -3.739 1.00 0.00 C ATOM 204 O PRO A 14 -14.738 13.050 -4.711 1.00 0.00 O ATOM 205 CB PRO A 14 -16.482 10.307 -4.040 1.00 0.00 C ATOM 206 CG PRO A 14 -16.868 9.888 -2.618 1.00 0.00 C ATOM 207 CD PRO A 14 -15.552 9.377 -2.032 1.00 0.00 C ATOM 0 HA PRO A 14 -14.475 10.612 -4.825 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.147 11.083 -4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.545 9.467 -4.732 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.265 10.726 -2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.635 9.113 -2.621 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.508 9.538 -0.955 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.432 8.307 -2.199 1.00 0.00 H new ATOM 215 N LYS A 15 -15.042 12.796 -2.474 1.00 0.00 N ATOM 216 CA LYS A 15 -14.659 14.133 -2.083 1.00 0.00 C ATOM 217 C LYS A 15 -13.181 14.409 -2.367 1.00 0.00 C ATOM 218 O LYS A 15 -12.837 15.420 -2.970 1.00 0.00 O ATOM 219 CB LYS A 15 -14.869 14.365 -0.557 1.00 0.00 C ATOM 220 CG LYS A 15 -16.330 14.364 -0.071 1.00 0.00 C ATOM 221 CD LYS A 15 -16.412 14.620 1.453 1.00 0.00 C ATOM 222 CE LYS A 15 -17.843 14.749 1.998 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.833 14.979 3.466 1.00 0.00 N ATOM 0 H LYS A 15 -15.395 12.233 -1.700 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.292 14.800 -2.668 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.325 13.592 -0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.418 15.320 -0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.893 15.131 -0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.794 13.406 -0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.910 13.805 1.974 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.864 15.533 1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.353 15.574 1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.406 13.843 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.811 15.063 3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.366 14.179 3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.315 15.856 3.676 1.00 0.00 H new ATOM 237 N LEU A 16 -12.274 13.486 -1.978 1.00 0.00 N ATOM 238 CA LEU A 16 -10.851 13.594 -2.235 1.00 0.00 C ATOM 239 C LEU A 16 -10.487 13.559 -3.709 1.00 0.00 C ATOM 240 O LEU A 16 -9.677 14.356 -4.155 1.00 0.00 O ATOM 241 CB LEU A 16 -9.997 12.540 -1.497 1.00 0.00 C ATOM 242 CG LEU A 16 -10.048 12.603 0.041 1.00 0.00 C ATOM 243 CD1 LEU A 16 -9.278 11.413 0.637 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.467 13.916 0.586 1.00 0.00 C ATOM 0 H LEU A 16 -12.530 12.639 -1.471 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.613 14.580 -1.836 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.322 11.549 -1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.960 12.652 -1.813 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.096 12.557 0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.317 11.462 1.725 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.731 10.481 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.239 11.451 0.309 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.524 13.915 1.674 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.426 14.009 0.277 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.038 14.757 0.193 1.00 0.00 H new ATOM 256 N PHE A 17 -11.078 12.682 -4.544 1.00 0.00 N ATOM 257 CA PHE A 17 -10.771 12.655 -5.965 1.00 0.00 C ATOM 258 C PHE A 17 -11.121 13.944 -6.686 1.00 0.00 C ATOM 259 O PHE A 17 -10.407 14.381 -7.588 1.00 0.00 O ATOM 260 CB PHE A 17 -11.465 11.485 -6.710 1.00 0.00 C ATOM 261 CG PHE A 17 -10.851 11.130 -8.053 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.455 11.113 -8.262 1.00 0.00 C ATOM 263 CD2 PHE A 17 -11.687 10.719 -9.106 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.915 10.693 -9.486 1.00 0.00 C ATOM 265 CE2 PHE A 17 -11.150 10.302 -10.333 1.00 0.00 C ATOM 266 CZ PHE A 17 -9.763 10.289 -10.522 1.00 0.00 C ATOM 0 H PHE A 17 -11.767 11.990 -4.249 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.690 12.517 -5.992 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.442 10.602 -6.071 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -12.513 11.741 -6.862 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.794 11.428 -7.468 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -12.758 10.724 -8.968 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.845 10.682 -9.629 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.807 9.991 -11.132 1.00 0.00 H new ATOM 0 HZ PHE A 17 -9.349 9.968 -11.466 1.00 0.00 H new HETATM 276 N ABA A 18 -12.241 14.586 -6.317 1.00 0.00 N HETATM 277 CA ABA A 18 -12.530 15.925 -6.784 1.00 0.00 C HETATM 278 C ABA A 18 -11.574 16.963 -6.213 1.00 0.00 C HETATM 279 O ABA A 18 -10.959 17.717 -6.962 1.00 0.00 O HETATM 280 CB ABA A 18 -14.002 16.293 -6.464 1.00 0.00 C HETATM 281 CG ABA A 18 -14.905 15.528 -7.408 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.751 14.458 -7.271 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -14.157 17.366 -6.577 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -14.238 16.044 -5.429 1.00 0.00 H new HETATM 0 HA ABA A 18 -12.385 15.932 -7.864 1.00 0.00 H new ATOM 287 N LEU A 19 -11.366 16.992 -4.884 1.00 0.00 N ATOM 288 CA LEU A 19 -10.530 18.002 -4.259 1.00 0.00 C ATOM 289 C LEU A 19 -9.036 17.920 -4.556 1.00 0.00 C ATOM 290 O LEU A 19 -8.419 18.919 -4.918 1.00 0.00 O ATOM 291 CB LEU A 19 -10.761 18.074 -2.728 1.00 0.00 C ATOM 292 CG LEU A 19 -11.823 19.113 -2.296 1.00 0.00 C ATOM 293 CD1 LEU A 19 -11.371 20.542 -2.641 1.00 0.00 C ATOM 294 CD2 LEU A 19 -13.226 18.832 -2.858 1.00 0.00 C ATOM 0 H LEU A 19 -11.772 16.321 -4.232 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.864 18.924 -4.735 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.065 17.090 -2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.816 18.312 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.907 19.020 -1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.136 21.252 -2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.437 20.763 -2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.219 20.626 -3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.917 19.601 -2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.190 18.839 -3.947 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.568 17.856 -2.513 1.00 0.00 H new ATOM 306 N VAL A 20 -8.425 16.721 -4.460 1.00 0.00 N ATOM 307 CA VAL A 20 -6.995 16.483 -4.629 1.00 0.00 C ATOM 308 C VAL A 20 -6.527 16.881 -6.019 1.00 0.00 C ATOM 309 O VAL A 20 -5.466 17.477 -6.187 1.00 0.00 O ATOM 310 CB VAL A 20 -6.595 15.037 -4.321 1.00 0.00 C ATOM 311 CG1 VAL A 20 -5.129 14.736 -4.704 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.780 14.788 -2.810 1.00 0.00 C ATOM 0 H VAL A 20 -8.942 15.866 -4.255 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.493 17.117 -3.898 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.230 14.379 -4.914 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.896 13.698 -4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.990 14.903 -5.772 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.464 15.395 -4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.499 13.762 -2.573 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.148 15.476 -2.248 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.823 14.950 -2.540 1.00 0.00 H new ATOM 322 N THR A 21 -7.330 16.600 -7.068 1.00 0.00 N ATOM 323 CA THR A 21 -6.945 16.959 -8.427 1.00 0.00 C ATOM 324 C THR A 21 -7.706 18.163 -8.976 1.00 0.00 C ATOM 325 O THR A 21 -7.857 18.271 -10.195 1.00 0.00 O ATOM 326 CB THR A 21 -6.923 15.824 -9.475 1.00 0.00 C ATOM 327 OG1 THR A 21 -8.179 15.571 -10.095 1.00 0.00 O ATOM 328 CG2 THR A 21 -6.433 14.511 -8.849 1.00 0.00 C ATOM 0 H THR A 21 -8.233 16.132 -6.990 1.00 0.00 H new ATOM 0 HA THR A 21 -5.899 17.228 -8.280 1.00 0.00 H new ATOM 0 HB THR A 21 -6.239 16.178 -10.246 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.512 16.395 -10.508 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.426 13.727 -9.606 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.424 14.648 -8.459 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.100 14.224 -8.036 1.00 0.00 H new ATOM 336 N LYS A 22 -8.233 19.071 -8.115 1.00 0.00 N ATOM 337 CA LYS A 22 -8.976 20.288 -8.471 1.00 0.00 C ATOM 338 C LYS A 22 -10.084 20.099 -9.532 1.00 0.00 C ATOM 339 O LYS A 22 -10.118 20.777 -10.565 1.00 0.00 O ATOM 340 CB LYS A 22 -8.075 21.519 -8.817 1.00 0.00 C ATOM 341 CG LYS A 22 -7.151 21.362 -10.047 1.00 0.00 C ATOM 342 CD LYS A 22 -6.887 22.659 -10.844 1.00 0.00 C ATOM 343 CE LYS A 22 -8.099 23.267 -11.574 1.00 0.00 C ATOM 344 NZ LYS A 22 -8.784 22.253 -12.408 1.00 0.00 N ATOM 0 H LYS A 22 -8.142 18.960 -7.105 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.488 20.517 -7.537 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.721 22.381 -8.981 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.455 21.745 -7.949 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.195 20.959 -9.713 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.590 20.625 -10.719 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.489 23.407 -10.159 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.110 22.456 -11.581 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.799 23.676 -10.845 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.771 24.096 -12.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.510 22.716 -12.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.090 21.785 -13.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.234 21.544 -11.794 1.00 0.00 H new ATOM 358 N LYS A 23 -11.027 19.167 -9.311 1.00 0.00 N ATOM 359 CA LYS A 23 -12.096 18.861 -10.249 1.00 0.00 C ATOM 360 C LYS A 23 -13.419 18.657 -9.521 1.00 0.00 C ATOM 361 O LYS A 23 -13.569 19.070 -8.375 1.00 0.00 O ATOM 362 CB LYS A 23 -11.732 17.692 -11.211 1.00 0.00 C ATOM 363 CG LYS A 23 -11.590 16.293 -10.583 1.00 0.00 C ATOM 364 CD LYS A 23 -11.224 15.250 -11.657 1.00 0.00 C ATOM 365 CE LYS A 23 -11.160 13.795 -11.174 1.00 0.00 C ATOM 366 NZ LYS A 23 -10.109 13.628 -10.159 1.00 0.00 N ATOM 0 H LYS A 23 -11.060 18.603 -8.462 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.225 19.727 -10.898 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.496 17.640 -11.986 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.793 17.939 -11.705 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.822 16.312 -9.810 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.524 16.010 -10.097 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.954 15.314 -12.464 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.256 15.516 -12.081 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.124 13.503 -10.758 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.964 13.135 -12.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.836 12.626 -10.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.280 14.199 -10.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.467 13.941 -9.234 1.00 0.00 H new HETATM 380 N ABA A 24 -14.432 18.085 -10.214 1.00 0.00 N HETATM 381 CA ABA A 24 -15.841 18.076 -9.828 1.00 0.00 C HETATM 382 C ABA A 24 -16.436 19.463 -9.980 1.00 0.00 C HETATM 383 O ABA A 24 -16.291 20.087 -11.030 1.00 0.00 O HETATM 384 CB ABA A 24 -16.189 17.496 -8.420 1.00 0.00 C HETATM 385 CG ABA A 24 -15.803 16.041 -8.270 1.00 0.00 C HETATM 0 HG2 ABA A 24 -16.332 15.446 -9.014 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -17.259 17.603 -8.243 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -15.680 18.082 -7.655 1.00 0.00 H new HETATM 0 HA ABA A 24 -16.292 17.367 -10.522 1.00 0.00 H new TER 391 ABA A 24