USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 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= -0.185 X(o=-0.19,f=-0.45) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -170:sc= -0.725 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.408 X(o=-0.41,f=-0.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.7 K(o=-1.7,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -8.100 -13.809 -7.158 1.00 0.00 N ATOM 2 CA HIS A 1 -7.870 -13.176 -5.848 1.00 0.00 C ATOM 3 C HIS A 1 -6.512 -13.571 -5.224 1.00 0.00 C ATOM 4 O HIS A 1 -6.241 -14.747 -4.995 1.00 0.00 O ATOM 5 CB HIS A 1 -9.019 -13.514 -4.884 1.00 0.00 C ATOM 6 CG HIS A 1 -9.607 -12.265 -4.224 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.796 -11.076 -4.805 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.035 -12.170 -2.967 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.337 -10.255 -3.907 1.00 0.00 C ATOM 10 NE2 HIS A 1 -10.478 -10.933 -2.774 1.00 0.00 N ATOM 0 H1 HIS A 1 -9.024 -13.510 -7.531 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.350 -13.521 -7.819 1.00 0.00 H new ATOM 0 H3 HIS A 1 -8.088 -14.843 -7.051 1.00 0.00 H new ATOM 0 HA HIS A 1 -7.840 -12.099 -6.016 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.804 -14.039 -5.428 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.656 -14.193 -4.113 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.024 -12.961 -2.232 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -10.612 -9.223 -4.071 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -10.862 -10.566 -1.903 1.00 0.00 H new ATOM 19 N GLY A 2 -5.607 -12.582 -5.207 1.00 0.00 N ATOM 20 CA GLY A 2 -4.232 -12.768 -4.702 1.00 0.00 C ATOM 21 C GLY A 2 -3.437 -11.459 -4.756 1.00 0.00 C ATOM 22 O GLY A 2 -3.677 -10.564 -3.949 1.00 0.00 O ATOM 0 H GLY A 2 -5.801 -11.637 -5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.266 -13.133 -3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.724 -13.529 -5.295 1.00 0.00 H new ATOM 26 N LEU A 3 -2.751 -11.260 -5.881 1.00 0.00 N ATOM 27 CA LEU A 3 -1.961 -10.033 -6.129 1.00 0.00 C ATOM 28 C LEU A 3 -2.814 -8.749 -6.169 1.00 0.00 C ATOM 29 O LEU A 3 -2.394 -7.707 -5.674 1.00 0.00 O ATOM 30 CB LEU A 3 -1.100 -10.167 -7.394 1.00 0.00 C ATOM 31 CG LEU A 3 -1.871 -9.980 -8.706 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.432 -8.684 -9.394 1.00 0.00 C ATOM 33 CD2 LEU A 3 -1.702 -11.193 -9.619 1.00 0.00 C ATOM 0 H LEU A 3 -2.721 -11.933 -6.647 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.298 -9.928 -5.270 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.296 -9.432 -7.351 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.633 -11.152 -7.398 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.934 -9.898 -8.480 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.986 -8.561 -10.325 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.633 -7.837 -8.737 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.365 -8.730 -9.610 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.259 -11.034 -10.542 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.646 -11.329 -9.851 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.080 -12.083 -9.116 1.00 0.00 H new ATOM 45 N ALA A 4 -4.035 -8.879 -6.696 1.00 0.00 N ATOM 46 CA ALA A 4 -5.064 -7.819 -6.675 1.00 0.00 C ATOM 47 C ALA A 4 -5.318 -7.239 -5.269 1.00 0.00 C ATOM 48 O ALA A 4 -5.533 -6.040 -5.127 1.00 0.00 O ATOM 49 CB ALA A 4 -6.365 -8.372 -7.265 1.00 0.00 C ATOM 0 H ALA A 4 -4.347 -9.733 -7.157 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.690 -6.992 -7.278 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.129 -7.595 -7.253 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.191 -8.694 -8.292 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.702 -9.222 -6.671 1.00 0.00 H new ATOM 55 N SER A 5 -5.083 -8.074 -4.256 1.00 0.00 N ATOM 56 CA SER A 5 -5.175 -7.714 -2.825 1.00 0.00 C ATOM 57 C SER A 5 -3.801 -7.388 -2.205 1.00 0.00 C ATOM 58 O SER A 5 -3.697 -6.616 -1.255 1.00 0.00 O ATOM 59 CB SER A 5 -5.829 -8.855 -2.041 1.00 0.00 C ATOM 60 OG SER A 5 -6.145 -8.390 -0.731 1.00 0.00 O ATOM 0 H SER A 5 -4.816 -9.047 -4.403 1.00 0.00 H new ATOM 0 HA SER A 5 -5.785 -6.813 -2.763 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.732 -9.193 -2.549 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.155 -9.710 -1.986 1.00 0.00 H new ATOM 0 HG SER A 5 -6.566 -9.113 -0.220 1.00 0.00 H new ATOM 66 N THR A 6 -2.724 -7.880 -2.817 1.00 0.00 N ATOM 67 CA THR A 6 -1.324 -7.559 -2.442 1.00 0.00 C ATOM 68 C THR A 6 -1.033 -6.049 -2.586 1.00 0.00 C ATOM 69 O THR A 6 -0.305 -5.467 -1.781 1.00 0.00 O ATOM 70 CB THR A 6 -0.369 -8.434 -3.278 1.00 0.00 C ATOM 71 OG1 THR A 6 -0.721 -9.809 -3.075 1.00 0.00 O ATOM 72 CG2 THR A 6 1.114 -8.229 -2.951 1.00 0.00 C ATOM 0 H THR A 6 -2.789 -8.526 -3.604 1.00 0.00 H new ATOM 0 HA THR A 6 -1.164 -7.789 -1.389 1.00 0.00 H new ATOM 0 HB THR A 6 -0.488 -8.135 -4.319 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.033 -10.385 -3.469 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.719 -8.880 -3.582 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.387 -7.190 -3.135 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.292 -8.471 -1.903 1.00 0.00 H new ATOM 80 N LEU A 7 -1.742 -5.412 -3.521 1.00 0.00 N ATOM 81 CA LEU A 7 -1.774 -3.947 -3.703 1.00 0.00 C ATOM 82 C LEU A 7 -2.713 -3.234 -2.713 1.00 0.00 C ATOM 83 O LEU A 7 -2.556 -2.042 -2.485 1.00 0.00 O ATOM 84 CB LEU A 7 -2.106 -3.679 -5.183 1.00 0.00 C ATOM 85 CG LEU A 7 -2.921 -2.429 -5.550 1.00 0.00 C ATOM 86 CD1 LEU A 7 -2.138 -1.116 -5.426 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.471 -2.602 -6.965 1.00 0.00 C ATOM 0 H LEU A 7 -2.327 -5.908 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.801 -3.517 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.163 -3.628 -5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.646 -4.547 -5.561 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.733 -2.345 -4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.782 -0.281 -5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.801 -0.989 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.274 -1.143 -6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.052 -1.722 -7.240 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.644 -2.723 -7.665 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.110 -3.484 -7.002 1.00 0.00 H new ATOM 99 N THR A 8 -3.522 -3.989 -1.978 1.00 0.00 N ATOM 100 CA THR A 8 -4.490 -3.455 -0.999 1.00 0.00 C ATOM 101 C THR A 8 -3.878 -3.429 0.414 1.00 0.00 C ATOM 102 O THR A 8 -4.371 -2.716 1.273 1.00 0.00 O ATOM 103 CB THR A 8 -5.792 -4.277 -1.083 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.243 -4.245 -2.442 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.920 -3.779 -0.171 1.00 0.00 C ATOM 0 H THR A 8 -3.532 -5.007 -2.039 1.00 0.00 H new ATOM 0 HA THR A 8 -4.736 -2.420 -1.235 1.00 0.00 H new ATOM 0 HB THR A 8 -5.556 -5.284 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.071 -4.763 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.796 -4.415 -0.295 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.591 -3.814 0.867 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.176 -2.753 -0.436 1.00 0.00 H new ATOM 113 N ARG A 9 -2.739 -4.097 0.609 1.00 0.00 N ATOM 114 CA ARG A 9 -2.001 -4.103 1.889 1.00 0.00 C ATOM 115 C ARG A 9 -0.809 -3.136 1.907 1.00 0.00 C ATOM 116 O ARG A 9 -0.743 -2.239 2.743 1.00 0.00 O ATOM 117 CB ARG A 9 -1.509 -5.513 2.207 1.00 0.00 C ATOM 118 CG ARG A 9 -2.655 -6.413 2.661 1.00 0.00 C ATOM 119 CD ARG A 9 -2.111 -7.798 3.005 1.00 0.00 C ATOM 120 NE ARG A 9 -2.332 -8.740 1.891 1.00 0.00 N ATOM 121 CZ ARG A 9 -3.455 -9.430 1.668 1.00 0.00 C ATOM 122 NH1 ARG A 9 -4.532 -9.270 2.429 1.00 0.00 N ATOM 123 NH2 ARG A 9 -3.519 -10.278 0.655 1.00 0.00 N ATOM 0 H ARG A 9 -2.293 -4.656 -0.119 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.705 -3.763 2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.035 -5.942 1.324 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.749 -5.468 2.987 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.150 -5.979 3.530 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.404 -6.491 1.873 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.045 -7.731 3.224 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.599 -8.172 3.905 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.563 -8.876 1.235 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.514 -8.608 3.205 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.376 -9.809 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.712 -10.405 0.045 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.376 -10.805 0.484 1.00 0.00 H new ATOM 137 N TRP A 10 0.064 -3.254 0.908 1.00 0.00 N ATOM 138 CA TRP A 10 1.184 -2.312 0.721 1.00 0.00 C ATOM 139 C TRP A 10 0.703 -0.860 0.490 1.00 0.00 C ATOM 140 O TRP A 10 1.328 0.085 0.968 1.00 0.00 O ATOM 141 CB TRP A 10 2.122 -2.872 -0.363 1.00 0.00 C ATOM 142 CG TRP A 10 2.577 -1.860 -1.403 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.061 -1.756 -2.636 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.502 -0.834 -1.243 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.625 -0.704 -3.253 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.502 -0.129 -2.435 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.328 -0.459 -0.199 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.358 0.952 -2.594 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.166 0.646 -0.340 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.190 1.341 -1.550 1.00 0.00 C ATOM 0 H TRP A 10 0.023 -3.995 0.208 1.00 0.00 H new ATOM 0 HA TRP A 10 1.766 -2.232 1.639 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.003 -3.293 0.122 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.616 -3.692 -0.873 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.315 -2.410 -3.063 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.413 -0.394 -4.202 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.324 -1.021 0.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.378 1.491 -3.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.792 0.962 0.481 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.856 2.182 -1.676 1.00 0.00 H new ATOM 161 N ALA A 11 -0.510 -0.723 -0.051 1.00 0.00 N ATOM 162 CA ALA A 11 -1.193 0.586 -0.183 1.00 0.00 C ATOM 163 C ALA A 11 -1.603 1.223 1.160 1.00 0.00 C ATOM 164 O ALA A 11 -2.026 2.377 1.204 1.00 0.00 O ATOM 165 CB ALA A 11 -2.434 0.484 -1.068 1.00 0.00 C ATOM 0 H ALA A 11 -1.053 -1.508 -0.412 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.447 1.234 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.909 1.462 -1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.145 0.145 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.135 -0.228 -0.631 1.00 0.00 H new ATOM 171 N HIS A 12 -1.399 0.489 2.249 1.00 0.00 N ATOM 172 CA HIS A 12 -1.623 0.986 3.621 1.00 0.00 C ATOM 173 C HIS A 12 -0.307 1.361 4.331 1.00 0.00 C ATOM 174 O HIS A 12 -0.317 1.757 5.493 1.00 0.00 O ATOM 175 CB HIS A 12 -2.388 -0.076 4.422 1.00 0.00 C ATOM 176 CG HIS A 12 -3.852 -0.196 4.002 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.678 0.819 3.732 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.533 -1.324 3.823 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.849 0.309 3.359 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.764 -1.014 3.428 1.00 0.00 N ATOM 0 H HIS A 12 -1.071 -0.476 2.214 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.213 1.900 3.559 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.899 -1.042 4.296 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.338 0.170 5.483 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.151 -2.323 3.973 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.718 0.873 3.053 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.511 -1.675 3.216 1.00 0.00 H new ATOM 189 N TYR A 13 0.768 1.435 3.546 1.00 0.00 N ATOM 190 CA TYR A 13 2.113 1.792 4.036 1.00 0.00 C ATOM 191 C TYR A 13 2.481 3.235 3.651 1.00 0.00 C ATOM 192 O TYR A 13 2.681 4.096 4.509 1.00 0.00 O ATOM 193 CB TYR A 13 3.100 0.796 3.422 1.00 0.00 C ATOM 194 CG TYR A 13 4.270 0.523 4.353 1.00 0.00 C ATOM 195 CD1 TYR A 13 4.021 0.019 5.626 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.576 0.675 3.902 1.00 0.00 C ATOM 197 CE1 TYR A 13 5.077 -0.336 6.448 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.634 0.320 4.727 1.00 0.00 C ATOM 199 CZ TYR A 13 6.378 -0.174 5.999 1.00 0.00 C ATOM 200 OH TYR A 13 7.408 -0.470 6.836 1.00 0.00 O ATOM 0 H TYR A 13 0.737 1.249 2.544 1.00 0.00 H new ATOM 0 HA TYR A 13 2.144 1.742 5.124 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.585 -0.139 3.201 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.471 1.187 2.475 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.005 -0.095 5.973 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.767 1.068 2.914 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.888 -0.737 7.433 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.651 0.427 4.381 1.00 0.00 H new ATOM 0 HH TYR A 13 8.259 -0.307 6.378 1.00 0.00 H new ATOM 210 N ASN A 14 2.379 3.511 2.352 1.00 0.00 N ATOM 211 CA ASN A 14 2.516 4.865 1.766 1.00 0.00 C ATOM 212 C ASN A 14 1.513 5.865 2.345 1.00 0.00 C ATOM 213 O ASN A 14 1.706 7.063 2.205 1.00 0.00 O ATOM 214 CB ASN A 14 2.300 4.886 0.250 1.00 0.00 C ATOM 215 CG ASN A 14 3.149 3.867 -0.495 1.00 0.00 C ATOM 216 OD1 ASN A 14 3.188 2.698 -0.147 1.00 0.00 O ATOM 217 ND2 ASN A 14 3.733 4.270 -1.600 1.00 0.00 N ATOM 0 H ASN A 14 2.195 2.791 1.653 1.00 0.00 H new ATOM 0 HA ASN A 14 3.539 5.149 2.015 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.248 4.696 0.038 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.527 5.883 -0.128 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.232 3.601 -2.186 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.688 5.252 -1.872 1.00 0.00 H new ATOM 224 N ALA A 15 0.472 5.369 3.010 1.00 0.00 N ATOM 225 CA ALA A 15 -0.482 6.201 3.770 1.00 0.00 C ATOM 226 C ALA A 15 0.224 7.170 4.741 1.00 0.00 C ATOM 227 O ALA A 15 -0.262 8.271 4.975 1.00 0.00 O ATOM 228 CB ALA A 15 -1.433 5.276 4.533 1.00 0.00 C ATOM 0 H ALA A 15 0.258 4.372 3.042 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.036 6.821 3.066 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.145 5.875 5.101 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.971 4.645 3.826 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.860 4.649 5.216 1.00 0.00 H new ATOM 234 N LEU A 16 1.431 6.792 5.167 1.00 0.00 N ATOM 235 CA LEU A 16 2.302 7.628 6.016 1.00 0.00 C ATOM 236 C LEU A 16 3.490 8.238 5.242 1.00 0.00 C ATOM 237 O LEU A 16 3.925 9.342 5.550 1.00 0.00 O ATOM 238 CB LEU A 16 2.769 6.765 7.193 1.00 0.00 C ATOM 239 CG LEU A 16 2.789 7.563 8.500 1.00 0.00 C ATOM 240 CD1 LEU A 16 2.395 6.648 9.660 1.00 0.00 C ATOM 241 CD2 LEU A 16 4.176 8.155 8.762 1.00 0.00 C ATOM 0 H LEU A 16 1.841 5.888 4.933 1.00 0.00 H new ATOM 0 HA LEU A 16 1.736 8.487 6.377 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.108 5.905 7.300 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.766 6.376 6.987 1.00 0.00 H new ATOM 0 HG LEU A 16 2.077 8.384 8.414 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.409 7.214 10.591 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.393 6.255 9.489 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.102 5.821 9.728 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.161 8.716 9.696 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.908 7.350 8.834 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.448 8.821 7.943 1.00 0.00 H new ATOM 253 N ILE A 17 3.949 7.539 4.200 1.00 0.00 N ATOM 254 CA ILE A 17 5.016 8.005 3.273 1.00 0.00 C ATOM 255 C ILE A 17 4.432 8.903 2.146 1.00 0.00 C ATOM 256 O ILE A 17 5.063 9.186 1.127 1.00 0.00 O ATOM 257 CB ILE A 17 5.769 6.771 2.703 1.00 0.00 C ATOM 258 CG1 ILE A 17 6.095 5.683 3.749 1.00 0.00 C ATOM 259 CG2 ILE A 17 7.055 7.149 1.947 1.00 0.00 C ATOM 260 CD1 ILE A 17 6.935 6.115 4.964 1.00 0.00 C ATOM 0 H ILE A 17 3.591 6.614 3.962 1.00 0.00 H new ATOM 0 HA ILE A 17 5.726 8.624 3.821 1.00 0.00 H new ATOM 0 HB ILE A 17 5.054 6.345 2.000 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.154 5.272 4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.621 4.873 3.244 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.536 6.245 1.573 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.806 7.801 1.110 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.735 7.669 2.622 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.092 5.259 5.620 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.899 6.494 4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.409 6.899 5.510 1.00 0.00 H new ATOM 272 N ARG A 18 3.182 9.327 2.329 1.00 0.00 N ATOM 273 CA ARG A 18 2.447 10.233 1.428 1.00 0.00 C ATOM 274 C ARG A 18 3.224 11.541 1.241 1.00 0.00 C ATOM 275 O ARG A 18 4.010 11.939 2.099 1.00 0.00 O ATOM 276 CB ARG A 18 1.045 10.492 2.002 1.00 0.00 C ATOM 277 CG ARG A 18 1.061 11.178 3.374 1.00 0.00 C ATOM 278 CD ARG A 18 -0.342 11.248 3.973 1.00 0.00 C ATOM 279 NE ARG A 18 -0.738 12.650 4.198 1.00 0.00 N ATOM 280 CZ ARG A 18 -1.396 13.430 3.338 1.00 0.00 C ATOM 281 NH1 ARG A 18 -1.708 13.018 2.115 1.00 0.00 N ATOM 282 NH2 ARG A 18 -1.722 14.664 3.685 1.00 0.00 N ATOM 0 H ARG A 18 2.628 9.042 3.136 1.00 0.00 H new ATOM 0 HA ARG A 18 2.341 9.770 0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.483 11.111 1.302 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.515 9.543 2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.720 10.632 4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.468 12.184 3.276 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.054 10.766 3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.369 10.701 4.915 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.485 13.063 5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.444 12.081 1.810 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.212 13.638 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.470 15.018 4.608 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.225 15.262 3.029 1.00 0.00 H new ATOM 296 N ALA A 19 3.042 12.133 0.062 1.00 0.00 N ATOM 297 CA ALA A 19 3.753 13.358 -0.365 1.00 0.00 C ATOM 298 C ALA A 19 5.273 13.105 -0.399 1.00 0.00 C ATOM 299 O ALA A 19 6.070 13.556 0.423 1.00 0.00 O ATOM 300 CB ALA A 19 3.364 14.566 0.506 1.00 0.00 C ATOM 0 H ALA A 19 2.391 11.779 -0.639 1.00 0.00 H new ATOM 0 HA ALA A 19 3.445 13.611 -1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.904 15.449 0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.292 14.743 0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.620 14.362 1.546 1.00 0.00 H new ATOM 306 N PHE A 20 5.618 12.271 -1.372 1.00 0.00 N ATOM 307 CA PHE A 20 7.005 11.853 -1.642 1.00 0.00 C ATOM 308 C PHE A 20 7.450 12.238 -3.065 1.00 0.00 C ATOM 309 O PHE A 20 6.555 12.383 -3.931 1.00 0.00 O ATOM 310 CB PHE A 20 7.100 10.336 -1.447 1.00 0.00 C ATOM 311 CG PHE A 20 8.459 9.932 -0.884 1.00 0.00 C ATOM 312 CD1 PHE A 20 8.637 9.891 0.496 1.00 0.00 C ATOM 313 CD2 PHE A 20 9.500 9.555 -1.729 1.00 0.00 C ATOM 314 CE1 PHE A 20 9.848 9.463 1.029 1.00 0.00 C ATOM 315 CE2 PHE A 20 10.708 9.131 -1.191 1.00 0.00 C ATOM 316 CZ PHE A 20 10.882 9.085 0.184 1.00 0.00 C ATOM 0 H PHE A 20 4.939 11.855 -2.010 1.00 0.00 H new ATOM 0 HA PHE A 20 7.671 12.368 -0.950 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.311 10.004 -0.772 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.935 9.834 -2.400 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.834 10.192 1.153 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.368 9.592 -2.800 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.984 9.425 2.100 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.515 8.836 -1.846 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.823 8.755 0.598 1.00 0.00 H new TER 326 PHE A 20