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 HE2:sc= 0.102 K(o=0.1,f=-0.75) USER MOD Single : A 1 HIS N :NH3+ 178:sc= 0 (180deg=-0.0416) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.34 USER MOD Single : A 12 HIS : no HD1:sc= -0.0245 X(o=-0.024,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -4.31 K(o=-4.3,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -6.962 -14.040 -6.703 1.00 0.00 N ATOM 2 CA HIS A 1 -6.544 -13.058 -5.677 1.00 0.00 C ATOM 3 C HIS A 1 -5.128 -13.329 -5.136 1.00 0.00 C ATOM 4 O HIS A 1 -4.765 -14.474 -4.858 1.00 0.00 O ATOM 5 CB HIS A 1 -7.583 -12.990 -4.548 1.00 0.00 C ATOM 6 CG HIS A 1 -8.011 -14.366 -3.990 1.00 0.00 C ATOM 7 ND1 HIS A 1 -7.215 -15.310 -3.528 1.00 0.00 N ATOM 8 CD2 HIS A 1 -9.245 -14.854 -4.054 1.00 0.00 C ATOM 9 CE1 HIS A 1 -7.947 -16.401 -3.303 1.00 0.00 C ATOM 10 NE2 HIS A 1 -9.201 -16.116 -3.636 1.00 0.00 N ATOM 0 H1 HIS A 1 -7.934 -13.831 -7.008 1.00 0.00 H new ATOM 0 H2 HIS A 1 -6.322 -13.981 -7.521 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.924 -14.999 -6.302 1.00 0.00 H new ATOM 0 HA HIS A 1 -6.496 -12.082 -6.160 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.177 -12.391 -3.733 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.467 -12.470 -4.916 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -6.211 -15.221 -3.370 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.125 -14.322 -4.385 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.586 -17.344 -2.920 1.00 0.00 H new ATOM 19 N GLY A 2 -4.323 -12.259 -5.100 1.00 0.00 N ATOM 20 CA GLY A 2 -2.916 -12.344 -4.658 1.00 0.00 C ATOM 21 C GLY A 2 -2.225 -10.979 -4.718 1.00 0.00 C ATOM 22 O GLY A 2 -2.410 -10.147 -3.832 1.00 0.00 O ATOM 0 H GLY A 2 -4.618 -11.321 -5.371 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.876 -12.728 -3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.378 -13.053 -5.287 1.00 0.00 H new ATOM 26 N LEU A 3 -1.655 -10.686 -5.884 1.00 0.00 N ATOM 27 CA LEU A 3 -1.018 -9.375 -6.144 1.00 0.00 C ATOM 28 C LEU A 3 -2.014 -8.198 -6.125 1.00 0.00 C ATOM 29 O LEU A 3 -1.718 -7.134 -5.596 1.00 0.00 O ATOM 30 CB LEU A 3 -0.210 -9.367 -7.449 1.00 0.00 C ATOM 31 CG LEU A 3 -1.081 -9.368 -8.709 1.00 0.00 C ATOM 32 CD1 LEU A 3 -0.585 -8.290 -9.673 1.00 0.00 C ATOM 33 CD2 LEU A 3 -1.079 -10.745 -9.374 1.00 0.00 C ATOM 0 H LEU A 3 -1.615 -11.332 -6.672 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.328 -9.228 -5.313 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.433 -8.487 -7.463 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.443 -10.240 -7.468 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.110 -9.144 -8.430 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.205 -8.291 -10.570 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.646 -7.315 -9.191 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.450 -8.495 -9.947 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.705 -10.719 -10.266 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.060 -11.013 -9.653 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.471 -11.486 -8.677 1.00 0.00 H new ATOM 45 N ALA A 4 -3.249 -8.465 -6.549 1.00 0.00 N ATOM 46 CA ALA A 4 -4.363 -7.496 -6.447 1.00 0.00 C ATOM 47 C ALA A 4 -4.622 -7.032 -4.999 1.00 0.00 C ATOM 48 O ALA A 4 -5.181 -5.967 -4.778 1.00 0.00 O ATOM 49 CB ALA A 4 -5.628 -8.108 -7.050 1.00 0.00 C ATOM 0 H ALA A 4 -3.515 -9.354 -6.973 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.077 -6.606 -7.008 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.449 -7.395 -6.975 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.451 -8.349 -8.098 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.887 -9.017 -6.507 1.00 0.00 H new ATOM 55 N SER A 5 -4.149 -7.826 -4.039 1.00 0.00 N ATOM 56 CA SER A 5 -4.205 -7.515 -2.596 1.00 0.00 C ATOM 57 C SER A 5 -2.849 -7.014 -2.052 1.00 0.00 C ATOM 58 O SER A 5 -2.813 -6.244 -1.095 1.00 0.00 O ATOM 59 CB SER A 5 -4.659 -8.759 -1.830 1.00 0.00 C ATOM 60 OG SER A 5 -5.174 -8.364 -0.559 1.00 0.00 O ATOM 0 H SER A 5 -3.706 -8.723 -4.238 1.00 0.00 H new ATOM 0 HA SER A 5 -4.921 -6.706 -2.453 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.423 -9.291 -2.396 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.823 -9.446 -1.700 1.00 0.00 H new ATOM 0 HG SER A 5 -5.468 -9.157 -0.064 1.00 0.00 H new ATOM 66 N THR A 6 -1.750 -7.315 -2.754 1.00 0.00 N ATOM 67 CA THR A 6 -0.391 -6.806 -2.428 1.00 0.00 C ATOM 68 C THR A 6 -0.332 -5.262 -2.468 1.00 0.00 C ATOM 69 O THR A 6 0.320 -4.626 -1.641 1.00 0.00 O ATOM 70 CB THR A 6 0.714 -7.463 -3.291 1.00 0.00 C ATOM 71 OG1 THR A 6 1.909 -7.493 -2.519 1.00 0.00 O ATOM 72 CG2 THR A 6 1.066 -6.791 -4.628 1.00 0.00 C ATOM 0 H THR A 6 -1.768 -7.923 -3.573 1.00 0.00 H new ATOM 0 HA THR A 6 -0.184 -7.104 -1.400 1.00 0.00 H new ATOM 0 HB THR A 6 0.303 -8.437 -3.558 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.627 -7.907 -3.043 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.854 -7.358 -5.124 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.182 -6.764 -5.265 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.412 -5.774 -4.444 1.00 0.00 H new ATOM 80 N LEU A 7 -1.161 -4.699 -3.348 1.00 0.00 N ATOM 81 CA LEU A 7 -1.363 -3.244 -3.480 1.00 0.00 C ATOM 82 C LEU A 7 -2.227 -2.655 -2.346 1.00 0.00 C ATOM 83 O LEU A 7 -2.149 -1.465 -2.097 1.00 0.00 O ATOM 84 CB LEU A 7 -1.843 -2.940 -4.915 1.00 0.00 C ATOM 85 CG LEU A 7 -3.205 -2.300 -5.270 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.410 -3.054 -4.709 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.271 -0.803 -4.962 1.00 0.00 C ATOM 0 H LEU A 7 -1.723 -5.244 -4.002 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.417 -2.719 -3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.083 -2.295 -5.356 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.807 -3.888 -5.452 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.272 -2.397 -6.354 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.327 -2.543 -5.001 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.419 -4.070 -5.104 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.344 -3.088 -3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.254 -0.418 -5.235 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.102 -0.643 -3.897 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.505 -0.280 -5.534 1.00 0.00 H new ATOM 99 N THR A 8 -2.939 -3.508 -1.619 1.00 0.00 N ATOM 100 CA THR A 8 -3.866 -3.119 -0.528 1.00 0.00 C ATOM 101 C THR A 8 -3.142 -3.132 0.837 1.00 0.00 C ATOM 102 O THR A 8 -3.628 -2.579 1.819 1.00 0.00 O ATOM 103 CB THR A 8 -5.083 -4.067 -0.547 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.584 -4.140 -1.887 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.222 -3.615 0.374 1.00 0.00 C ATOM 0 H THR A 8 -2.897 -4.517 -1.764 1.00 0.00 H new ATOM 0 HA THR A 8 -4.217 -2.099 -0.684 1.00 0.00 H new ATOM 0 HB THR A 8 -4.740 -5.036 -0.183 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.358 -4.741 -1.915 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.045 -4.327 0.311 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.862 -3.566 1.402 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.571 -2.630 0.065 1.00 0.00 H new ATOM 113 N ARG A 9 -1.945 -3.716 0.857 1.00 0.00 N ATOM 114 CA ARG A 9 -1.103 -3.773 2.065 1.00 0.00 C ATOM 115 C ARG A 9 0.074 -2.788 2.017 1.00 0.00 C ATOM 116 O ARG A 9 0.209 -1.961 2.916 1.00 0.00 O ATOM 117 CB ARG A 9 -0.636 -5.211 2.247 1.00 0.00 C ATOM 118 CG ARG A 9 -0.075 -5.410 3.650 1.00 0.00 C ATOM 119 CD ARG A 9 -0.344 -6.855 4.031 1.00 0.00 C ATOM 120 NE ARG A 9 0.352 -7.179 5.284 1.00 0.00 N ATOM 121 CZ ARG A 9 0.473 -8.408 5.781 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.088 -9.454 5.192 1.00 0.00 N ATOM 123 NH2 ARG A 9 1.164 -8.602 6.893 1.00 0.00 N ATOM 0 H ARG A 9 -1.527 -4.164 0.042 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.694 -3.462 2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.468 -5.895 2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.126 -5.450 1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.994 -5.197 3.672 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.550 -4.729 4.356 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.416 -7.016 4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.007 -7.519 3.235 1.00 0.00 H new ATOM 0 HE ARG A 9 0.771 -6.411 5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.629 -9.328 4.336 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.021 -10.385 5.594 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.602 -7.811 7.366 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.259 -9.542 7.277 1.00 0.00 H new ATOM 137 N TRP A 10 0.862 -2.821 0.941 1.00 0.00 N ATOM 138 CA TRP A 10 1.895 -1.789 0.703 1.00 0.00 C ATOM 139 C TRP A 10 1.317 -0.356 0.694 1.00 0.00 C ATOM 140 O TRP A 10 1.886 0.523 1.342 1.00 0.00 O ATOM 141 CB TRP A 10 2.708 -2.174 -0.541 1.00 0.00 C ATOM 142 CG TRP A 10 2.975 -1.026 -1.525 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.272 -0.797 -2.623 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.918 -0.018 -1.406 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.720 0.306 -3.212 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.724 0.811 -2.504 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.893 0.285 -0.460 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.520 1.940 -2.669 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.661 1.435 -0.611 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.483 2.251 -1.715 1.00 0.00 C ATOM 0 H TRP A 10 0.812 -3.542 0.221 1.00 0.00 H new ATOM 0 HA TRP A 10 2.590 -1.762 1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.664 -2.585 -0.218 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.181 -2.969 -1.069 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.460 -1.411 -2.984 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.350 0.704 -4.075 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.052 -0.368 0.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.391 2.573 -3.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.398 1.692 0.135 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.095 3.133 -1.836 1.00 0.00 H new ATOM 161 N ALA A 11 0.061 -0.231 0.248 1.00 0.00 N ATOM 162 CA ALA A 11 -0.698 1.040 0.290 1.00 0.00 C ATOM 163 C ALA A 11 -1.092 1.514 1.701 1.00 0.00 C ATOM 164 O ALA A 11 -1.608 2.616 1.873 1.00 0.00 O ATOM 165 CB ALA A 11 -1.967 0.970 -0.560 1.00 0.00 C ATOM 0 H ALA A 11 -0.465 -1.006 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 11 0.003 1.769 -0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.496 1.921 -0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.700 0.765 -1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.611 0.174 -0.187 1.00 0.00 H new ATOM 171 N HIS A 12 -0.753 0.708 2.705 1.00 0.00 N ATOM 172 CA HIS A 12 -0.929 1.038 4.131 1.00 0.00 C ATOM 173 C HIS A 12 0.411 1.306 4.845 1.00 0.00 C ATOM 174 O HIS A 12 0.464 1.436 6.066 1.00 0.00 O ATOM 175 CB HIS A 12 -1.662 -0.124 4.805 1.00 0.00 C ATOM 176 CG HIS A 12 -3.192 0.048 4.923 1.00 0.00 C ATOM 177 ND1 HIS A 12 -3.906 -0.459 5.896 1.00 0.00 N ATOM 178 CD2 HIS A 12 -3.998 0.773 4.146 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.171 -0.051 5.754 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.222 0.716 4.671 1.00 0.00 N ATOM 0 H HIS A 12 -0.340 -0.212 2.555 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.508 1.958 4.204 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.457 -1.037 4.245 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.249 -0.263 5.804 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.711 1.309 3.253 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.999 -0.299 6.401 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.053 1.181 4.305 1.00 0.00 H new ATOM 189 N TYR A 13 1.461 1.477 4.043 1.00 0.00 N ATOM 190 CA TYR A 13 2.829 1.733 4.527 1.00 0.00 C ATOM 191 C TYR A 13 3.318 3.111 4.054 1.00 0.00 C ATOM 192 O TYR A 13 3.330 4.082 4.813 1.00 0.00 O ATOM 193 CB TYR A 13 3.722 0.616 3.986 1.00 0.00 C ATOM 194 CG TYR A 13 4.735 0.195 5.042 1.00 0.00 C ATOM 195 CD1 TYR A 13 4.371 -0.810 5.921 1.00 0.00 C ATOM 196 CD2 TYR A 13 6.001 0.758 5.086 1.00 0.00 C ATOM 197 CE1 TYR A 13 5.284 -1.280 6.850 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.921 0.292 6.014 1.00 0.00 C ATOM 199 CZ TYR A 13 6.558 -0.720 6.901 1.00 0.00 C ATOM 200 OH TYR A 13 7.440 -1.142 7.834 1.00 0.00 O ATOM 0 H TYR A 13 1.391 1.442 3.026 1.00 0.00 H new ATOM 0 HA TYR A 13 2.858 1.741 5.617 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.112 -0.239 3.696 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.240 0.957 3.090 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.376 -1.227 5.882 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.269 1.552 4.404 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.010 -2.074 7.529 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.915 0.712 6.049 1.00 0.00 H new ATOM 0 HH TYR A 13 8.283 -0.652 7.733 1.00 0.00 H new ATOM 210 N ASN A 14 3.521 3.215 2.742 1.00 0.00 N ATOM 211 CA ASN A 14 3.830 4.495 2.076 1.00 0.00 C ATOM 212 C ASN A 14 2.706 5.531 2.248 1.00 0.00 C ATOM 213 O ASN A 14 2.906 6.686 1.910 1.00 0.00 O ATOM 214 CB ASN A 14 4.095 4.294 0.583 1.00 0.00 C ATOM 215 CG ASN A 14 2.847 3.778 -0.139 1.00 0.00 C ATOM 216 OD1 ASN A 14 2.588 2.592 -0.243 1.00 0.00 O ATOM 217 ND2 ASN A 14 1.958 4.681 -0.452 1.00 0.00 N ATOM 0 H ASN A 14 3.478 2.420 2.105 1.00 0.00 H new ATOM 0 HA ASN A 14 4.729 4.876 2.560 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.412 5.237 0.137 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.914 3.587 0.449 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.038 4.396 -0.787 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.184 5.672 -0.362 1.00 0.00 H new ATOM 224 N ALA A 15 1.525 5.124 2.711 1.00 0.00 N ATOM 225 CA ALA A 15 0.406 6.042 3.019 1.00 0.00 C ATOM 226 C ALA A 15 0.843 7.252 3.873 1.00 0.00 C ATOM 227 O ALA A 15 0.406 8.375 3.631 1.00 0.00 O ATOM 228 CB ALA A 15 -0.698 5.254 3.727 1.00 0.00 C ATOM 0 H ALA A 15 1.306 4.143 2.887 1.00 0.00 H new ATOM 0 HA ALA A 15 0.036 6.451 2.079 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.529 5.920 3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.047 4.452 3.077 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.306 4.828 4.650 1.00 0.00 H new ATOM 234 N LEU A 16 1.898 7.029 4.659 1.00 0.00 N ATOM 235 CA LEU A 16 2.567 8.068 5.463 1.00 0.00 C ATOM 236 C LEU A 16 3.890 8.563 4.846 1.00 0.00 C ATOM 237 O LEU A 16 4.196 9.750 4.927 1.00 0.00 O ATOM 238 CB LEU A 16 2.783 7.528 6.879 1.00 0.00 C ATOM 239 CG LEU A 16 2.143 8.438 7.934 1.00 0.00 C ATOM 240 CD1 LEU A 16 1.987 7.670 9.248 1.00 0.00 C ATOM 241 CD2 LEU A 16 2.988 9.692 8.176 1.00 0.00 C ATOM 0 H LEU A 16 2.323 6.107 4.760 1.00 0.00 H new ATOM 0 HA LEU A 16 1.918 8.944 5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.359 6.527 6.956 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.851 7.438 7.075 1.00 0.00 H new ATOM 0 HG LEU A 16 1.166 8.750 7.564 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.532 8.319 9.997 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.351 6.799 9.087 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.967 7.344 9.598 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.506 10.316 8.929 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.979 9.401 8.525 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.081 10.253 7.246 1.00 0.00 H new ATOM 253 N ILE A 17 4.586 7.683 4.121 1.00 0.00 N ATOM 254 CA ILE A 17 5.830 8.006 3.376 1.00 0.00 C ATOM 255 C ILE A 17 5.529 8.648 1.990 1.00 0.00 C ATOM 256 O ILE A 17 6.409 8.832 1.151 1.00 0.00 O ATOM 257 CB ILE A 17 6.719 6.740 3.252 1.00 0.00 C ATOM 258 CG1 ILE A 17 6.784 5.942 4.570 1.00 0.00 C ATOM 259 CG2 ILE A 17 8.153 7.138 2.858 1.00 0.00 C ATOM 260 CD1 ILE A 17 7.347 4.519 4.440 1.00 0.00 C ATOM 0 H ILE A 17 4.305 6.707 4.027 1.00 0.00 H new ATOM 0 HA ILE A 17 6.383 8.756 3.942 1.00 0.00 H new ATOM 0 HB ILE A 17 6.266 6.111 2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.396 6.495 5.282 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.780 5.882 4.991 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.769 6.243 2.774 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.136 7.658 1.900 1.00 0.00 H new ATOM 0 HG23 ILE A 17 8.571 7.795 3.621 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.353 4.039 5.419 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.724 3.942 3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.365 4.564 4.052 1.00 0.00 H new ATOM 272 N ARG A 18 4.265 8.999 1.759 1.00 0.00 N ATOM 273 CA ARG A 18 3.808 9.657 0.520 1.00 0.00 C ATOM 274 C ARG A 18 3.466 11.130 0.749 1.00 0.00 C ATOM 275 O ARG A 18 3.916 11.982 -0.010 1.00 0.00 O ATOM 276 CB ARG A 18 2.560 8.992 -0.070 1.00 0.00 C ATOM 277 CG ARG A 18 2.878 8.185 -1.326 1.00 0.00 C ATOM 278 CD ARG A 18 1.717 8.334 -2.311 1.00 0.00 C ATOM 279 NE ARG A 18 1.366 7.023 -2.885 1.00 0.00 N ATOM 280 CZ ARG A 18 0.463 6.173 -2.388 1.00 0.00 C ATOM 281 NH1 ARG A 18 -0.175 6.409 -1.250 1.00 0.00 N ATOM 282 NH2 ARG A 18 0.263 5.004 -2.984 1.00 0.00 N ATOM 0 H ARG A 18 3.515 8.836 2.430 1.00 0.00 H new ATOM 0 HA ARG A 18 4.644 9.562 -0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.111 8.337 0.677 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.821 9.757 -0.309 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.805 8.539 -1.778 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.027 7.135 -1.073 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.852 8.760 -1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.992 9.026 -3.107 1.00 0.00 H new ATOM 0 HE ARG A 18 1.854 6.740 -3.735 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.018 7.262 -0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.859 5.738 -0.900 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.798 4.758 -3.817 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.425 4.351 -2.609 1.00 0.00 H new ATOM 296 N ALA A 19 2.674 11.384 1.797 1.00 0.00 N ATOM 297 CA ALA A 19 2.145 12.716 2.154 1.00 0.00 C ATOM 298 C ALA A 19 1.337 13.326 0.989 1.00 0.00 C ATOM 299 O ALA A 19 1.781 14.183 0.227 1.00 0.00 O ATOM 300 CB ALA A 19 3.269 13.636 2.656 1.00 0.00 C ATOM 0 H ALA A 19 2.372 10.653 2.441 1.00 0.00 H new ATOM 0 HA ALA A 19 1.445 12.602 2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.854 14.611 2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.733 13.195 3.539 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.018 13.755 1.874 1.00 0.00 H new ATOM 306 N PHE A 20 0.137 12.777 0.850 1.00 0.00 N ATOM 307 CA PHE A 20 -0.835 13.181 -0.189 1.00 0.00 C ATOM 308 C PHE A 20 -1.996 13.987 0.424 1.00 0.00 C ATOM 309 O PHE A 20 -2.000 15.226 0.264 1.00 0.00 O ATOM 310 CB PHE A 20 -1.330 11.913 -0.901 1.00 0.00 C ATOM 311 CG PHE A 20 -2.438 12.183 -1.929 1.00 0.00 C ATOM 312 CD1 PHE A 20 -3.769 12.224 -1.528 1.00 0.00 C ATOM 313 CD2 PHE A 20 -2.108 12.426 -3.255 1.00 0.00 C ATOM 314 CE1 PHE A 20 -4.768 12.523 -2.443 1.00 0.00 C ATOM 315 CE2 PHE A 20 -3.108 12.710 -4.176 1.00 0.00 C ATOM 316 CZ PHE A 20 -4.439 12.761 -3.772 1.00 0.00 C ATOM 0 H PHE A 20 -0.204 12.030 1.456 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.357 13.838 -0.916 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.488 11.435 -1.402 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.700 11.208 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.026 12.022 -0.499 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.075 12.394 -3.570 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -5.799 12.571 -2.123 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.852 12.892 -5.209 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.214 12.985 -4.490 1.00 0.00 H new TER 326 PHE A 20