USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 162 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 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.0022) USER MOD Single : A 1 HIS N :NH3+ -168:sc= 0 (180deg=-0.193) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -15:sc= 0.712 USER MOD Single : A 8 THR OG1 : rot 83:sc= 1.12 USER MOD Single : A 12 HIS : no HE2:sc= -1.13 K(o=-1.1,f=-4.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.224 USER MOD Single : A 14 ASN : amide:sc= -1.61 K(o=-1.6,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -9.562 -10.933 -5.658 1.00 0.00 N ATOM 2 CA HIS A 1 -9.077 -11.680 -6.846 1.00 0.00 C ATOM 3 C HIS A 1 -7.739 -12.399 -6.575 1.00 0.00 C ATOM 4 O HIS A 1 -7.661 -13.625 -6.618 1.00 0.00 O ATOM 5 CB HIS A 1 -8.945 -10.737 -8.050 1.00 0.00 C ATOM 6 CG HIS A 1 -10.287 -10.153 -8.547 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.991 -10.584 -9.570 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.921 -9.117 -8.005 1.00 0.00 C ATOM 9 CE1 HIS A 1 -12.086 -9.822 -9.675 1.00 0.00 C ATOM 10 NE2 HIS A 1 -12.036 -8.919 -8.702 1.00 0.00 N ATOM 0 H1 HIS A 1 -10.547 -10.638 -5.812 1.00 0.00 H new ATOM 0 H2 HIS A 1 -9.511 -11.545 -4.819 1.00 0.00 H new ATOM 0 H3 HIS A 1 -8.968 -10.092 -5.510 1.00 0.00 H new ATOM 0 HA HIS A 1 -9.816 -12.449 -7.072 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.281 -9.915 -7.783 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.471 -11.277 -8.870 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.590 -8.541 -7.153 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -12.867 -9.923 -10.415 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.734 -8.197 -8.521 1.00 0.00 H new ATOM 19 N GLY A 2 -6.710 -11.588 -6.270 1.00 0.00 N ATOM 20 CA GLY A 2 -5.369 -12.077 -5.893 1.00 0.00 C ATOM 21 C GLY A 2 -4.405 -10.910 -5.642 1.00 0.00 C ATOM 22 O GLY A 2 -4.463 -10.249 -4.604 1.00 0.00 O ATOM 0 H GLY A 2 -6.784 -10.571 -6.278 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.442 -12.692 -4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.975 -12.714 -6.685 1.00 0.00 H new ATOM 26 N LEU A 3 -3.724 -10.521 -6.717 1.00 0.00 N ATOM 27 CA LEU A 3 -2.795 -9.368 -6.700 1.00 0.00 C ATOM 28 C LEU A 3 -3.489 -8.031 -6.390 1.00 0.00 C ATOM 29 O LEU A 3 -2.992 -7.252 -5.580 1.00 0.00 O ATOM 30 CB LEU A 3 -1.979 -9.248 -7.994 1.00 0.00 C ATOM 31 CG LEU A 3 -2.804 -8.827 -9.216 1.00 0.00 C ATOM 32 CD1 LEU A 3 -2.007 -7.825 -10.049 1.00 0.00 C ATOM 33 CD2 LEU A 3 -3.192 -10.040 -10.061 1.00 0.00 C ATOM 0 H LEU A 3 -3.792 -10.985 -7.623 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.109 -9.580 -5.880 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.180 -8.523 -7.841 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.504 -10.207 -8.202 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.725 -8.356 -8.872 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.594 -7.526 -10.918 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.781 -6.947 -9.444 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.077 -8.286 -10.381 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.776 -9.713 -10.921 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.291 -10.546 -10.406 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.786 -10.728 -9.459 1.00 0.00 H new ATOM 45 N ALA A 4 -4.712 -7.876 -6.903 1.00 0.00 N ATOM 46 CA ALA A 4 -5.595 -6.737 -6.579 1.00 0.00 C ATOM 47 C ALA A 4 -5.751 -6.503 -5.065 1.00 0.00 C ATOM 48 O ALA A 4 -5.705 -5.361 -4.635 1.00 0.00 O ATOM 49 CB ALA A 4 -6.965 -6.951 -7.229 1.00 0.00 C ATOM 0 H ALA A 4 -5.126 -8.538 -7.560 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.124 -5.840 -6.980 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.616 -6.110 -6.990 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.847 -7.023 -8.310 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.408 -7.872 -6.850 1.00 0.00 H new ATOM 55 N SER A 5 -5.619 -7.580 -4.289 1.00 0.00 N ATOM 56 CA SER A 5 -5.686 -7.554 -2.812 1.00 0.00 C ATOM 57 C SER A 5 -4.301 -7.326 -2.172 1.00 0.00 C ATOM 58 O SER A 5 -4.153 -6.504 -1.270 1.00 0.00 O ATOM 59 CB SER A 5 -6.279 -8.874 -2.315 1.00 0.00 C ATOM 60 OG SER A 5 -6.717 -8.713 -0.969 1.00 0.00 O ATOM 0 H SER A 5 -5.460 -8.514 -4.667 1.00 0.00 H new ATOM 0 HA SER A 5 -6.320 -6.718 -2.516 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.114 -9.173 -2.949 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.534 -9.667 -2.375 1.00 0.00 H new ATOM 0 HG SER A 5 -7.099 -9.556 -0.646 1.00 0.00 H new ATOM 66 N THR A 6 -3.267 -7.943 -2.747 1.00 0.00 N ATOM 67 CA THR A 6 -1.846 -7.710 -2.370 1.00 0.00 C ATOM 68 C THR A 6 -1.411 -6.234 -2.515 1.00 0.00 C ATOM 69 O THR A 6 -0.590 -5.737 -1.744 1.00 0.00 O ATOM 70 CB THR A 6 -0.870 -8.614 -3.148 1.00 0.00 C ATOM 71 OG1 THR A 6 -0.783 -8.233 -4.525 1.00 0.00 O ATOM 72 CG2 THR A 6 -1.236 -10.099 -3.032 1.00 0.00 C ATOM 0 H THR A 6 -3.379 -8.627 -3.495 1.00 0.00 H new ATOM 0 HA THR A 6 -1.797 -7.973 -1.313 1.00 0.00 H new ATOM 0 HB THR A 6 0.108 -8.475 -2.688 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.526 -7.634 -4.746 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.519 -10.696 -3.597 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.212 -10.399 -1.984 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.237 -10.259 -3.432 1.00 0.00 H new ATOM 80 N LEU A 7 -2.100 -5.524 -3.409 1.00 0.00 N ATOM 81 CA LEU A 7 -1.942 -4.073 -3.627 1.00 0.00 C ATOM 82 C LEU A 7 -2.958 -3.208 -2.855 1.00 0.00 C ATOM 83 O LEU A 7 -2.875 -1.988 -2.913 1.00 0.00 O ATOM 84 CB LEU A 7 -2.039 -3.757 -5.124 1.00 0.00 C ATOM 85 CG LEU A 7 -0.746 -4.097 -5.868 1.00 0.00 C ATOM 86 CD1 LEU A 7 -0.975 -5.219 -6.881 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.210 -2.847 -6.568 1.00 0.00 C ATOM 0 H LEU A 7 -2.801 -5.945 -4.019 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.957 -3.816 -3.237 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.866 -4.318 -5.560 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.266 -2.699 -5.257 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.010 -4.446 -5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.040 -5.441 -7.396 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.324 -6.112 -6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.724 -4.905 -7.608 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.711 -3.093 -7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.951 -2.483 -7.280 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.008 -2.074 -5.827 1.00 0.00 H new ATOM 99 N THR A 8 -3.739 -3.846 -1.987 1.00 0.00 N ATOM 100 CA THR A 8 -4.717 -3.203 -1.078 1.00 0.00 C ATOM 101 C THR A 8 -4.184 -3.182 0.371 1.00 0.00 C ATOM 102 O THR A 8 -4.657 -2.415 1.204 1.00 0.00 O ATOM 103 CB THR A 8 -6.075 -3.924 -1.208 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.512 -3.765 -2.557 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.192 -3.404 -0.294 1.00 0.00 C ATOM 0 H THR A 8 -3.717 -4.861 -1.884 1.00 0.00 H new ATOM 0 HA THR A 8 -4.864 -2.161 -1.361 1.00 0.00 H new ATOM 0 HB THR A 8 -5.901 -4.958 -0.909 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.090 -4.447 -3.120 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.101 -3.980 -0.467 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.888 -3.509 0.748 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.381 -2.353 -0.513 1.00 0.00 H new ATOM 113 N ARG A 9 -3.131 -3.961 0.620 1.00 0.00 N ATOM 114 CA ARG A 9 -2.458 -4.010 1.932 1.00 0.00 C ATOM 115 C ARG A 9 -1.177 -3.160 1.936 1.00 0.00 C ATOM 116 O ARG A 9 -1.104 -2.185 2.671 1.00 0.00 O ATOM 117 CB ARG A 9 -2.140 -5.456 2.311 1.00 0.00 C ATOM 118 CG ARG A 9 -2.012 -5.579 3.829 1.00 0.00 C ATOM 119 CD ARG A 9 -0.777 -6.394 4.214 1.00 0.00 C ATOM 120 NE ARG A 9 0.255 -5.512 4.793 1.00 0.00 N ATOM 121 CZ ARG A 9 0.305 -5.068 6.050 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.652 -5.311 6.934 1.00 0.00 N ATOM 123 NH2 ARG A 9 1.318 -4.305 6.435 1.00 0.00 N ATOM 0 H ARG A 9 -2.715 -4.578 -0.078 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.138 -3.592 2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.927 -6.118 1.949 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.213 -5.771 1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.949 -4.586 4.273 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.905 -6.053 4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.051 -7.166 4.933 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.380 -6.903 3.336 1.00 0.00 H new ATOM 0 HE ARG A 9 1.005 -5.212 4.170 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.469 -5.858 6.663 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.571 -4.951 7.885 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.053 -4.061 5.772 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.362 -3.962 7.395 1.00 0.00 H new ATOM 137 N TRP A 10 -0.237 -3.412 1.024 1.00 0.00 N ATOM 138 CA TRP A 10 0.948 -2.535 0.861 1.00 0.00 C ATOM 139 C TRP A 10 0.583 -1.055 0.600 1.00 0.00 C ATOM 140 O TRP A 10 1.264 -0.138 1.067 1.00 0.00 O ATOM 141 CB TRP A 10 1.877 -3.153 -0.194 1.00 0.00 C ATOM 142 CG TRP A 10 2.425 -2.165 -1.232 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.925 -1.988 -2.449 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.447 -1.248 -1.054 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.588 -1.007 -3.057 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.519 -0.528 -2.240 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.286 -0.939 0.010 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.450 0.497 -2.368 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.189 0.113 -0.110 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.276 0.822 -1.296 1.00 0.00 C ATOM 0 H TRP A 10 -0.262 -4.207 0.386 1.00 0.00 H new ATOM 0 HA TRP A 10 1.492 -2.489 1.804 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.717 -3.625 0.315 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.336 -3.942 -0.716 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.109 -2.551 -2.878 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.409 -0.674 -4.004 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.237 -1.512 0.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.532 1.040 -3.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.823 0.377 0.724 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.987 1.630 -1.390 1.00 0.00 H new ATOM 161 N ALA A 11 -0.575 -0.850 -0.029 1.00 0.00 N ATOM 162 CA ALA A 11 -1.168 0.485 -0.239 1.00 0.00 C ATOM 163 C ALA A 11 -1.669 1.165 1.047 1.00 0.00 C ATOM 164 O ALA A 11 -2.059 2.327 1.007 1.00 0.00 O ATOM 165 CB ALA A 11 -2.311 0.407 -1.248 1.00 0.00 C ATOM 0 H ALA A 11 -1.138 -1.609 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.357 1.105 -0.622 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.738 1.400 -1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.932 0.034 -2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.081 -0.268 -0.874 1.00 0.00 H new ATOM 171 N HIS A 12 -1.588 0.468 2.182 1.00 0.00 N ATOM 172 CA HIS A 12 -1.913 1.021 3.511 1.00 0.00 C ATOM 173 C HIS A 12 -0.690 1.724 4.140 1.00 0.00 C ATOM 174 O HIS A 12 -0.834 2.522 5.065 1.00 0.00 O ATOM 175 CB HIS A 12 -2.533 -0.073 4.402 1.00 0.00 C ATOM 176 CG HIS A 12 -1.628 -0.631 5.525 1.00 0.00 C ATOM 177 ND1 HIS A 12 -1.275 0.051 6.587 1.00 0.00 N ATOM 178 CD2 HIS A 12 -1.018 -1.811 5.567 1.00 0.00 C ATOM 179 CE1 HIS A 12 -0.422 -0.677 7.305 1.00 0.00 C ATOM 180 NE2 HIS A 12 -0.265 -1.824 6.664 1.00 0.00 N ATOM 0 H HIS A 12 -1.292 -0.508 2.211 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.668 1.800 3.406 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.438 0.328 4.858 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.839 -0.902 3.764 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -1.601 0.988 6.825 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.115 -2.609 4.846 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.051 -0.387 8.232 1.00 0.00 H new ATOM 189 N TYR A 13 0.501 1.317 3.697 1.00 0.00 N ATOM 190 CA TYR A 13 1.797 1.869 4.135 1.00 0.00 C ATOM 191 C TYR A 13 1.993 3.287 3.575 1.00 0.00 C ATOM 192 O TYR A 13 1.719 4.266 4.268 1.00 0.00 O ATOM 193 CB TYR A 13 2.923 0.910 3.718 1.00 0.00 C ATOM 194 CG TYR A 13 4.321 1.495 3.954 1.00 0.00 C ATOM 195 CD1 TYR A 13 4.891 1.412 5.216 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.009 2.123 2.921 1.00 0.00 C ATOM 197 CE1 TYR A 13 6.156 1.937 5.443 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.267 2.658 3.145 1.00 0.00 C ATOM 199 CZ TYR A 13 6.840 2.561 4.406 1.00 0.00 C ATOM 200 OH TYR A 13 8.075 3.078 4.617 1.00 0.00 O ATOM 0 H TYR A 13 0.600 0.574 3.005 1.00 0.00 H new ATOM 0 HA TYR A 13 1.818 1.957 5.221 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.825 -0.022 4.275 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.811 0.663 2.662 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.350 0.939 6.022 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.561 2.194 1.941 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.607 1.861 6.421 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.799 3.148 2.343 1.00 0.00 H new ATOM 0 HH TYR A 13 8.409 3.476 3.786 1.00 0.00 H new ATOM 210 N ASN A 14 2.320 3.348 2.283 1.00 0.00 N ATOM 211 CA ASN A 14 2.513 4.608 1.539 1.00 0.00 C ATOM 212 C ASN A 14 1.288 5.531 1.655 1.00 0.00 C ATOM 213 O ASN A 14 1.444 6.732 1.573 1.00 0.00 O ATOM 214 CB ASN A 14 2.842 4.356 0.059 1.00 0.00 C ATOM 215 CG ASN A 14 1.617 3.930 -0.759 1.00 0.00 C ATOM 216 OD1 ASN A 14 0.759 4.725 -1.112 1.00 0.00 O ATOM 217 ND2 ASN A 14 1.457 2.653 -0.998 1.00 0.00 N ATOM 0 H ASN A 14 2.462 2.516 1.710 1.00 0.00 H new ATOM 0 HA ASN A 14 3.366 5.108 1.998 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.264 5.263 -0.374 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.607 3.583 -0.012 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.618 2.325 -1.477 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.171 1.986 -0.705 1.00 0.00 H new ATOM 224 N ALA A 15 0.113 4.979 1.952 1.00 0.00 N ATOM 225 CA ALA A 15 -1.115 5.773 2.174 1.00 0.00 C ATOM 226 C ALA A 15 -0.902 6.889 3.216 1.00 0.00 C ATOM 227 O ALA A 15 -1.179 8.052 2.942 1.00 0.00 O ATOM 228 CB ALA A 15 -2.243 4.858 2.650 1.00 0.00 C ATOM 0 H ALA A 15 -0.025 3.973 2.047 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.376 6.240 1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.146 5.447 2.812 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.437 4.097 1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.951 4.376 3.583 1.00 0.00 H new ATOM 234 N LEU A 16 -0.194 6.527 4.284 1.00 0.00 N ATOM 235 CA LEU A 16 0.180 7.446 5.379 1.00 0.00 C ATOM 236 C LEU A 16 1.677 7.816 5.338 1.00 0.00 C ATOM 237 O LEU A 16 2.058 8.891 5.792 1.00 0.00 O ATOM 238 CB LEU A 16 -0.180 6.789 6.718 1.00 0.00 C ATOM 239 CG LEU A 16 0.072 7.705 7.923 1.00 0.00 C ATOM 240 CD1 LEU A 16 -1.139 8.589 8.235 1.00 0.00 C ATOM 241 CD2 LEU A 16 0.516 6.875 9.127 1.00 0.00 C ATOM 0 H LEU A 16 0.145 5.575 4.423 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.374 8.377 5.258 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.230 6.499 6.703 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.402 5.875 6.836 1.00 0.00 H new ATOM 0 HG LEU A 16 0.881 8.391 7.672 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.916 9.221 9.095 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.364 9.216 7.372 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.000 7.960 8.460 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.693 7.533 9.978 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.263 6.156 9.380 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.436 6.343 8.883 1.00 0.00 H new ATOM 253 N ILE A 17 2.509 6.910 4.818 1.00 0.00 N ATOM 254 CA ILE A 17 3.963 7.133 4.614 1.00 0.00 C ATOM 255 C ILE A 17 4.221 7.856 3.261 1.00 0.00 C ATOM 256 O ILE A 17 5.325 7.870 2.713 1.00 0.00 O ATOM 257 CB ILE A 17 4.699 5.770 4.738 1.00 0.00 C ATOM 258 CG1 ILE A 17 4.345 4.984 6.020 1.00 0.00 C ATOM 259 CG2 ILE A 17 6.227 5.890 4.610 1.00 0.00 C ATOM 260 CD1 ILE A 17 4.779 5.581 7.370 1.00 0.00 C ATOM 0 H ILE A 17 2.199 5.985 4.519 1.00 0.00 H new ATOM 0 HA ILE A 17 4.363 7.795 5.382 1.00 0.00 H new ATOM 0 HB ILE A 17 4.328 5.200 3.886 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.263 4.852 6.044 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.785 3.990 5.936 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.679 4.903 4.706 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.479 6.311 3.637 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.608 6.541 5.397 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.463 4.921 8.178 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.864 5.685 7.390 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.318 6.560 7.500 1.00 0.00 H new ATOM 272 N ARG A 18 3.174 8.460 2.695 1.00 0.00 N ATOM 273 CA ARG A 18 3.272 9.241 1.446 1.00 0.00 C ATOM 274 C ARG A 18 4.305 10.355 1.578 1.00 0.00 C ATOM 275 O ARG A 18 4.590 10.839 2.671 1.00 0.00 O ATOM 276 CB ARG A 18 1.943 9.878 1.028 1.00 0.00 C ATOM 277 CG ARG A 18 1.320 9.117 -0.143 1.00 0.00 C ATOM 278 CD ARG A 18 0.692 10.064 -1.163 1.00 0.00 C ATOM 279 NE ARG A 18 -0.217 9.299 -2.035 1.00 0.00 N ATOM 280 CZ ARG A 18 -1.517 9.091 -1.805 1.00 0.00 C ATOM 281 NH1 ARG A 18 -2.107 9.516 -0.697 1.00 0.00 N ATOM 282 NH2 ARG A 18 -2.241 8.393 -2.668 1.00 0.00 N ATOM 0 H ARG A 18 2.232 8.425 3.084 1.00 0.00 H new ATOM 0 HA ARG A 18 3.570 8.525 0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.254 9.881 1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.106 10.918 0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.084 8.512 -0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.561 8.431 0.232 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.145 10.857 -0.653 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.469 10.544 -1.758 1.00 0.00 H new ATOM 0 HE ARG A 18 0.179 8.895 -2.884 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.567 10.017 0.008 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.101 9.342 -0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.806 8.014 -3.509 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.233 8.235 -2.491 1.00 0.00 H new ATOM 296 N ALA A 19 4.931 10.634 0.437 1.00 0.00 N ATOM 297 CA ALA A 19 5.997 11.648 0.308 1.00 0.00 C ATOM 298 C ALA A 19 7.127 11.363 1.317 1.00 0.00 C ATOM 299 O ALA A 19 7.387 12.119 2.250 1.00 0.00 O ATOM 300 CB ALA A 19 5.403 13.058 0.464 1.00 0.00 C ATOM 0 H ALA A 19 4.716 10.161 -0.441 1.00 0.00 H new ATOM 0 HA ALA A 19 6.439 11.595 -0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.196 13.800 0.368 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.654 13.225 -0.310 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.937 13.150 1.445 1.00 0.00 H new ATOM 306 N PHE A 20 7.744 10.194 1.136 1.00 0.00 N ATOM 307 CA PHE A 20 8.816 9.697 2.030 1.00 0.00 C ATOM 308 C PHE A 20 8.483 9.801 3.541 1.00 0.00 C ATOM 309 O PHE A 20 8.848 10.807 4.192 1.00 0.00 O ATOM 310 CB PHE A 20 10.130 10.359 1.578 1.00 0.00 C ATOM 311 CG PHE A 20 11.247 10.352 2.620 1.00 0.00 C ATOM 312 CD1 PHE A 20 11.842 9.162 3.013 1.00 0.00 C ATOM 313 CD2 PHE A 20 11.532 11.537 3.286 1.00 0.00 C ATOM 314 CE1 PHE A 20 12.741 9.163 4.071 1.00 0.00 C ATOM 315 CE2 PHE A 20 12.430 11.536 4.343 1.00 0.00 C ATOM 316 CZ PHE A 20 13.040 10.349 4.732 1.00 0.00 C ATOM 0 H PHE A 20 7.522 9.559 0.369 1.00 0.00 H new ATOM 0 HA PHE A 20 8.926 8.617 1.930 1.00 0.00 H new ATOM 0 HB2 PHE A 20 10.486 9.851 0.682 1.00 0.00 H new ATOM 0 HB3 PHE A 20 9.922 11.391 1.297 1.00 0.00 H new ATOM 0 HD1 PHE A 20 11.608 8.241 2.500 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.055 12.457 2.982 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.209 8.240 4.381 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.655 12.456 4.863 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.747 10.348 5.549 1.00 0.00 H new TER 326 PHE A 20