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 X(o=0,f=0) 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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.15! C(o=-3.2!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.806 -13.150 -7.277 1.00 0.00 N ATOM 2 CA HIS A 1 -7.700 -12.975 -5.809 1.00 0.00 C ATOM 3 C HIS A 1 -6.314 -13.412 -5.279 1.00 0.00 C ATOM 4 O HIS A 1 -6.021 -14.600 -5.152 1.00 0.00 O ATOM 5 CB HIS A 1 -8.827 -13.751 -5.110 1.00 0.00 C ATOM 6 CG HIS A 1 -9.234 -13.163 -3.750 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.443 -12.689 -3.458 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.467 -13.002 -2.673 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.421 -12.227 -2.211 1.00 0.00 C ATOM 10 NE2 HIS A 1 -9.195 -12.413 -1.728 1.00 0.00 N ATOM 0 H1 HIS A 1 -8.748 -12.847 -7.596 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.079 -12.575 -7.749 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.665 -14.152 -7.518 1.00 0.00 H new ATOM 0 HA HIS A 1 -7.807 -11.914 -5.583 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.700 -13.772 -5.762 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.510 -14.784 -4.968 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.432 -13.298 -2.582 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.251 -11.780 -1.684 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -8.871 -12.150 -0.797 1.00 0.00 H new ATOM 19 N GLY A 2 -5.425 -12.414 -5.197 1.00 0.00 N ATOM 20 CA GLY A 2 -4.029 -12.617 -4.750 1.00 0.00 C ATOM 21 C GLY A 2 -3.246 -11.299 -4.760 1.00 0.00 C ATOM 22 O GLY A 2 -3.350 -10.498 -3.834 1.00 0.00 O ATOM 0 H GLY A 2 -5.645 -11.447 -5.435 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.024 -13.038 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.537 -13.340 -5.401 1.00 0.00 H new ATOM 26 N LEU A 3 -2.668 -10.994 -5.921 1.00 0.00 N ATOM 27 CA LEU A 3 -1.938 -9.722 -6.132 1.00 0.00 C ATOM 28 C LEU A 3 -2.830 -8.468 -6.027 1.00 0.00 C ATOM 29 O LEU A 3 -2.431 -7.465 -5.447 1.00 0.00 O ATOM 30 CB LEU A 3 -1.159 -9.703 -7.454 1.00 0.00 C ATOM 31 CG LEU A 3 -2.047 -9.620 -8.700 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.398 -8.688 -9.724 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.277 -11.006 -9.305 1.00 0.00 C ATOM 0 H LEU A 3 -2.685 -11.605 -6.738 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.225 -9.680 -5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.477 -8.853 -7.450 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.547 -10.603 -7.516 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.020 -9.220 -8.413 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.028 -8.627 -10.611 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.285 -7.694 -9.291 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.418 -9.077 -10.001 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.910 -10.917 -10.188 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.319 -11.443 -9.588 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.765 -11.647 -8.571 1.00 0.00 H new ATOM 45 N ALA A 4 -4.076 -8.582 -6.489 1.00 0.00 N ATOM 46 CA ALA A 4 -5.105 -7.536 -6.296 1.00 0.00 C ATOM 47 C ALA A 4 -5.271 -7.102 -4.824 1.00 0.00 C ATOM 48 O ALA A 4 -5.454 -5.921 -4.549 1.00 0.00 O ATOM 49 CB ALA A 4 -6.436 -8.032 -6.865 1.00 0.00 C ATOM 0 H ALA A 4 -4.408 -9.395 -7.007 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.771 -6.647 -6.831 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.199 -7.266 -6.726 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.322 -8.242 -7.929 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.737 -8.942 -6.346 1.00 0.00 H new ATOM 55 N SER A 5 -4.952 -8.028 -3.917 1.00 0.00 N ATOM 56 CA SER A 5 -4.958 -7.817 -2.455 1.00 0.00 C ATOM 57 C SER A 5 -3.574 -7.421 -1.901 1.00 0.00 C ATOM 58 O SER A 5 -3.485 -6.675 -0.929 1.00 0.00 O ATOM 59 CB SER A 5 -5.441 -9.088 -1.754 1.00 0.00 C ATOM 60 OG SER A 5 -6.455 -8.738 -0.814 1.00 0.00 O ATOM 0 H SER A 5 -4.674 -8.974 -4.179 1.00 0.00 H new ATOM 0 HA SER A 5 -5.636 -6.987 -2.256 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.832 -9.796 -2.484 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.610 -9.579 -1.247 1.00 0.00 H new ATOM 0 HG SER A 5 -6.773 -9.546 -0.360 1.00 0.00 H new ATOM 66 N THR A 6 -2.499 -7.807 -2.600 1.00 0.00 N ATOM 67 CA THR A 6 -1.107 -7.400 -2.272 1.00 0.00 C ATOM 68 C THR A 6 -0.932 -5.865 -2.307 1.00 0.00 C ATOM 69 O THR A 6 -0.214 -5.275 -1.500 1.00 0.00 O ATOM 70 CB THR A 6 -0.063 -8.147 -3.137 1.00 0.00 C ATOM 71 OG1 THR A 6 1.103 -8.338 -2.341 1.00 0.00 O ATOM 72 CG2 THR A 6 0.385 -7.477 -4.445 1.00 0.00 C ATOM 0 H THR A 6 -2.560 -8.415 -3.417 1.00 0.00 H new ATOM 0 HA THR A 6 -0.916 -7.704 -1.243 1.00 0.00 H new ATOM 0 HB THR A 6 -0.570 -9.061 -3.447 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.783 -8.812 -2.865 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.116 -8.111 -4.946 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.478 -7.335 -5.095 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.835 -6.510 -4.223 1.00 0.00 H new ATOM 80 N LEU A 7 -1.744 -5.240 -3.161 1.00 0.00 N ATOM 81 CA LEU A 7 -1.845 -3.775 -3.292 1.00 0.00 C ATOM 82 C LEU A 7 -2.900 -3.130 -2.377 1.00 0.00 C ATOM 83 O LEU A 7 -3.042 -1.914 -2.385 1.00 0.00 O ATOM 84 CB LEU A 7 -2.136 -3.439 -4.756 1.00 0.00 C ATOM 85 CG LEU A 7 -0.864 -3.480 -5.606 1.00 0.00 C ATOM 86 CD1 LEU A 7 -1.212 -3.884 -7.038 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.194 -2.102 -5.610 1.00 0.00 C ATOM 0 H LEU A 7 -2.364 -5.742 -3.796 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.892 -3.356 -2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.864 -4.146 -5.155 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.586 -2.448 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.177 -4.212 -5.181 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.303 -3.912 -7.639 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.676 -4.870 -7.035 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.906 -3.158 -7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.711 -2.139 -6.217 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.880 -1.365 -6.026 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.065 -1.820 -4.589 1.00 0.00 H new ATOM 99 N THR A 8 -3.474 -3.924 -1.479 1.00 0.00 N ATOM 100 CA THR A 8 -4.449 -3.479 -0.456 1.00 0.00 C ATOM 101 C THR A 8 -3.792 -3.437 0.942 1.00 0.00 C ATOM 102 O THR A 8 -4.298 -2.811 1.870 1.00 0.00 O ATOM 103 CB THR A 8 -5.675 -4.416 -0.515 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.177 -4.410 -1.856 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.811 -4.041 0.444 1.00 0.00 C ATOM 0 H THR A 8 -3.277 -4.924 -1.431 1.00 0.00 H new ATOM 0 HA THR A 8 -4.783 -2.462 -0.660 1.00 0.00 H new ATOM 0 HB THR A 8 -5.332 -5.402 -0.201 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.956 -5.001 -1.916 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.629 -4.753 0.334 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.444 -4.065 1.470 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.168 -3.038 0.210 1.00 0.00 H new ATOM 113 N ARG A 9 -2.608 -4.041 1.045 1.00 0.00 N ATOM 114 CA ARG A 9 -1.797 -4.083 2.279 1.00 0.00 C ATOM 115 C ARG A 9 -0.601 -3.123 2.234 1.00 0.00 C ATOM 116 O ARG A 9 -0.492 -2.227 3.067 1.00 0.00 O ATOM 117 CB ARG A 9 -1.306 -5.514 2.488 1.00 0.00 C ATOM 118 CG ARG A 9 -2.465 -6.448 2.829 1.00 0.00 C ATOM 119 CD ARG A 9 -2.494 -6.722 4.334 1.00 0.00 C ATOM 120 NE ARG A 9 -2.629 -8.174 4.544 1.00 0.00 N ATOM 121 CZ ARG A 9 -1.739 -9.121 4.221 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.555 -8.838 3.690 1.00 0.00 N ATOM 123 NH2 ARG A 9 -2.029 -10.394 4.434 1.00 0.00 N ATOM 0 H ARG A 9 -2.170 -4.527 0.262 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.426 -3.761 3.109 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.805 -5.865 1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.569 -5.535 3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.408 -6.000 2.515 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.360 -7.385 2.283 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.581 -6.355 4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.326 -6.193 4.799 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.493 -8.492 4.983 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.294 -7.868 3.513 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.093 -9.591 3.459 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.928 -10.651 4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.354 -11.119 4.189 1.00 0.00 H new ATOM 137 N TRP A 10 0.216 -3.229 1.186 1.00 0.00 N ATOM 138 CA TRP A 10 1.320 -2.275 0.951 1.00 0.00 C ATOM 139 C TRP A 10 0.822 -0.823 0.770 1.00 0.00 C ATOM 140 O TRP A 10 1.445 0.121 1.259 1.00 0.00 O ATOM 141 CB TRP A 10 2.193 -2.815 -0.192 1.00 0.00 C ATOM 142 CG TRP A 10 2.575 -1.782 -1.252 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.981 -1.648 -2.431 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.512 -0.766 -1.131 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.495 -0.598 -3.069 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.430 -0.036 -2.306 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.390 -0.390 -0.121 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.252 1.069 -2.489 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.182 0.738 -0.289 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.125 1.451 -1.479 1.00 0.00 C ATOM 0 H TRP A 10 0.141 -3.963 0.482 1.00 0.00 H new ATOM 0 HA TRP A 10 1.952 -2.202 1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.106 -3.233 0.233 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.664 -3.635 -0.678 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.202 -2.291 -2.814 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.216 -0.275 -3.996 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.456 -0.971 0.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.212 1.628 -3.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.841 1.060 0.504 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.765 2.310 -1.620 1.00 0.00 H new ATOM 161 N ALA A 11 -0.405 -0.696 0.256 1.00 0.00 N ATOM 162 CA ALA A 11 -1.117 0.595 0.145 1.00 0.00 C ATOM 163 C ALA A 11 -1.577 1.187 1.493 1.00 0.00 C ATOM 164 O ALA A 11 -2.058 2.314 1.547 1.00 0.00 O ATOM 165 CB ALA A 11 -2.325 0.459 -0.778 1.00 0.00 C ATOM 0 H ALA A 11 -0.942 -1.487 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.386 1.290 -0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.838 1.418 -0.849 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.993 0.151 -1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.008 -0.289 -0.376 1.00 0.00 H new ATOM 171 N HIS A 12 -1.315 0.455 2.572 1.00 0.00 N ATOM 172 CA HIS A 12 -1.564 0.894 3.958 1.00 0.00 C ATOM 173 C HIS A 12 -0.265 1.219 4.720 1.00 0.00 C ATOM 174 O HIS A 12 -0.304 1.641 5.874 1.00 0.00 O ATOM 175 CB HIS A 12 -2.343 -0.218 4.666 1.00 0.00 C ATOM 176 CG HIS A 12 -3.816 0.139 4.874 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.362 0.412 6.054 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.764 0.247 3.946 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.646 0.692 5.860 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.896 0.591 4.558 1.00 0.00 N ATOM 0 H HIS A 12 -0.915 -0.482 2.515 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.138 1.821 3.938 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.274 -1.135 4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.882 -0.421 5.632 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.638 0.085 2.886 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.361 0.955 6.625 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.797 0.749 4.107 1.00 0.00 H new ATOM 189 N TYR A 13 0.857 1.148 4.003 1.00 0.00 N ATOM 190 CA TYR A 13 2.203 1.435 4.531 1.00 0.00 C ATOM 191 C TYR A 13 2.657 2.834 4.084 1.00 0.00 C ATOM 192 O TYR A 13 2.611 3.796 4.853 1.00 0.00 O ATOM 193 CB TYR A 13 3.142 0.346 4.000 1.00 0.00 C ATOM 194 CG TYR A 13 4.233 0.026 5.015 1.00 0.00 C ATOM 195 CD1 TYR A 13 3.925 -0.858 6.036 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.519 0.529 4.878 1.00 0.00 C ATOM 197 CE1 TYR A 13 4.906 -1.250 6.932 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.506 0.140 5.775 1.00 0.00 C ATOM 199 CZ TYR A 13 6.192 -0.742 6.806 1.00 0.00 C ATOM 200 OH TYR A 13 7.131 -1.085 7.722 1.00 0.00 O ATOM 0 H TYR A 13 0.862 0.884 3.018 1.00 0.00 H new ATOM 0 HA TYR A 13 2.209 1.430 5.621 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.571 -0.555 3.778 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.595 0.675 3.065 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.920 -1.242 6.133 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.751 1.218 4.080 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.672 -1.946 7.724 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.512 0.520 5.673 1.00 0.00 H new ATOM 0 HH TYR A 13 7.981 -0.651 7.498 1.00 0.00 H new ATOM 210 N ASN A 14 2.822 2.969 2.768 1.00 0.00 N ATOM 211 CA ASN A 14 3.148 4.251 2.113 1.00 0.00 C ATOM 212 C ASN A 14 2.022 5.295 2.181 1.00 0.00 C ATOM 213 O ASN A 14 2.286 6.484 2.032 1.00 0.00 O ATOM 214 CB ASN A 14 3.572 3.988 0.669 1.00 0.00 C ATOM 215 CG ASN A 14 5.051 4.312 0.434 1.00 0.00 C ATOM 216 OD1 ASN A 14 5.883 4.412 1.324 1.00 0.00 O ATOM 217 ND2 ASN A 14 5.401 4.495 -0.817 1.00 0.00 N ATOM 0 H ASN A 14 2.734 2.190 2.115 1.00 0.00 H new ATOM 0 HA ASN A 14 3.974 4.692 2.671 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.387 2.943 0.422 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.959 4.588 -0.003 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.368 4.721 -1.048 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.706 4.411 -1.559 1.00 0.00 H new ATOM 224 N ALA A 15 0.848 4.848 2.632 1.00 0.00 N ATOM 225 CA ALA A 15 -0.333 5.695 2.901 1.00 0.00 C ATOM 226 C ALA A 15 -0.022 6.815 3.910 1.00 0.00 C ATOM 227 O ALA A 15 -0.476 7.945 3.749 1.00 0.00 O ATOM 228 CB ALA A 15 -1.463 4.816 3.443 1.00 0.00 C ATOM 0 H ALA A 15 0.680 3.861 2.828 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.630 6.169 1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.339 5.433 3.644 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.717 4.054 2.706 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.139 4.334 4.365 1.00 0.00 H new ATOM 234 N LEU A 16 0.890 6.514 4.835 1.00 0.00 N ATOM 235 CA LEU A 16 1.394 7.491 5.819 1.00 0.00 C ATOM 236 C LEU A 16 2.750 8.104 5.432 1.00 0.00 C ATOM 237 O LEU A 16 3.062 9.231 5.811 1.00 0.00 O ATOM 238 CB LEU A 16 1.459 6.841 7.208 1.00 0.00 C ATOM 239 CG LEU A 16 0.587 7.528 8.274 1.00 0.00 C ATOM 240 CD1 LEU A 16 1.039 8.967 8.553 1.00 0.00 C ATOM 241 CD2 LEU A 16 -0.904 7.474 7.920 1.00 0.00 C ATOM 0 H LEU A 16 1.305 5.587 4.929 1.00 0.00 H new ATOM 0 HA LEU A 16 0.689 8.322 5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.152 5.798 7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.495 6.842 7.548 1.00 0.00 H new ATOM 0 HG LEU A 16 0.725 6.961 9.195 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.394 9.410 9.312 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.069 8.962 8.910 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.976 9.552 7.636 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.481 7.971 8.700 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.070 7.979 6.968 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.222 6.434 7.840 1.00 0.00 H new ATOM 253 N ILE A 17 3.498 7.384 4.597 1.00 0.00 N ATOM 254 CA ILE A 17 4.792 7.844 4.040 1.00 0.00 C ATOM 255 C ILE A 17 4.571 8.792 2.831 1.00 0.00 C ATOM 256 O ILE A 17 5.527 9.186 2.159 1.00 0.00 O ATOM 257 CB ILE A 17 5.659 6.608 3.674 1.00 0.00 C ATOM 258 CG1 ILE A 17 5.657 5.492 4.743 1.00 0.00 C ATOM 259 CG2 ILE A 17 7.111 6.972 3.321 1.00 0.00 C ATOM 260 CD1 ILE A 17 6.075 5.894 6.168 1.00 0.00 C ATOM 0 H ILE A 17 3.229 6.453 4.278 1.00 0.00 H new ATOM 0 HA ILE A 17 5.329 8.425 4.790 1.00 0.00 H new ATOM 0 HB ILE A 17 5.169 6.213 2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.654 5.069 4.790 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.322 4.697 4.405 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.664 6.065 3.075 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.119 7.646 2.464 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.580 7.463 4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.031 5.022 6.820 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.093 6.284 6.152 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.398 6.661 6.543 1.00 0.00 H new ATOM 272 N ARG A 18 3.313 9.176 2.572 1.00 0.00 N ATOM 273 CA ARG A 18 2.855 10.051 1.466 1.00 0.00 C ATOM 274 C ARG A 18 2.952 9.383 0.088 1.00 0.00 C ATOM 275 O ARG A 18 1.956 9.277 -0.621 1.00 0.00 O ATOM 276 CB ARG A 18 3.609 11.386 1.445 1.00 0.00 C ATOM 277 CG ARG A 18 2.689 12.566 1.754 1.00 0.00 C ATOM 278 CD ARG A 18 3.469 13.673 2.466 1.00 0.00 C ATOM 279 NE ARG A 18 3.767 13.238 3.843 1.00 0.00 N ATOM 280 CZ ARG A 18 4.345 13.968 4.799 1.00 0.00 C ATOM 281 NH1 ARG A 18 4.771 15.203 4.575 1.00 0.00 N ATOM 282 NH2 ARG A 18 4.513 13.455 6.009 1.00 0.00 N ATOM 0 H ARG A 18 2.537 8.870 3.159 1.00 0.00 H new ATOM 0 HA ARG A 18 1.801 10.240 1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.419 11.357 2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.066 11.529 0.466 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.258 12.952 0.830 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.860 12.236 2.379 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.394 13.887 1.930 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.888 14.595 2.479 1.00 0.00 H new ATOM 0 HE ARG A 18 3.505 12.284 4.090 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.661 15.621 3.651 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.209 15.736 5.327 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.201 12.504 6.208 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.954 14.011 6.742 1.00 0.00 H new ATOM 296 N ALA A 19 4.151 8.883 -0.217 1.00 0.00 N ATOM 297 CA ALA A 19 4.526 8.241 -1.496 1.00 0.00 C ATOM 298 C ALA A 19 4.294 9.192 -2.682 1.00 0.00 C ATOM 299 O ALA A 19 3.481 8.966 -3.580 1.00 0.00 O ATOM 300 CB ALA A 19 3.752 6.929 -1.679 1.00 0.00 C ATOM 0 H ALA A 19 4.927 8.912 0.444 1.00 0.00 H new ATOM 0 HA ALA A 19 5.591 8.010 -1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.037 6.467 -2.624 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.986 6.251 -0.858 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.682 7.136 -1.685 1.00 0.00 H new ATOM 306 N PHE A 20 5.083 10.265 -2.678 1.00 0.00 N ATOM 307 CA PHE A 20 4.910 11.346 -3.670 1.00 0.00 C ATOM 308 C PHE A 20 6.169 12.205 -3.864 1.00 0.00 C ATOM 309 O PHE A 20 7.056 11.744 -4.615 1.00 0.00 O ATOM 310 CB PHE A 20 3.699 12.192 -3.243 1.00 0.00 C ATOM 311 CG PHE A 20 3.012 12.821 -4.454 1.00 0.00 C ATOM 312 CD1 PHE A 20 2.455 11.996 -5.422 1.00 0.00 C ATOM 313 CD2 PHE A 20 2.902 14.200 -4.556 1.00 0.00 C ATOM 314 CE1 PHE A 20 1.782 12.551 -6.501 1.00 0.00 C ATOM 315 CE2 PHE A 20 2.228 14.757 -5.636 1.00 0.00 C ATOM 316 CZ PHE A 20 1.668 13.934 -6.608 1.00 0.00 C ATOM 0 H PHE A 20 5.841 10.416 -2.012 1.00 0.00 H new ATOM 0 HA PHE A 20 4.733 10.897 -4.648 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.988 11.568 -2.702 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.022 12.975 -2.557 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.546 10.923 -5.335 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.338 14.837 -3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.348 11.912 -7.256 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.139 15.830 -5.721 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.144 14.369 -7.446 1.00 0.00 H new TER 326 PHE A 20