USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 147 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 167:sc= -0.144 (180deg=-0.351) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0407 X(o=-0.041,f=-0.16) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 93:sc= 0.308 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -39:sc= 0.305 USER MOD Single : A 17 THR OG1 : rot 31:sc= -1.74 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.396 7.369 13.947 1.00 0.00 N ATOM 2 CA MET A 1 3.799 7.367 12.622 1.00 0.00 C ATOM 3 C MET A 1 3.614 5.939 12.106 1.00 0.00 C ATOM 4 O MET A 1 3.512 5.719 10.900 1.00 0.00 O ATOM 5 CB MET A 1 4.695 8.147 11.657 1.00 0.00 C ATOM 6 CG MET A 1 3.882 8.715 10.492 1.00 0.00 C ATOM 7 SD MET A 1 4.958 9.585 9.364 1.00 0.00 S ATOM 8 CE MET A 1 4.543 8.756 7.839 1.00 0.00 C ATOM 0 H1 MET A 1 4.713 8.331 14.184 1.00 0.00 H new ATOM 0 H2 MET A 1 3.692 7.054 14.645 1.00 0.00 H new ATOM 0 H3 MET A 1 5.211 6.723 13.962 1.00 0.00 H new ATOM 0 HA MET A 1 2.819 7.840 12.685 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.190 8.959 12.190 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.479 7.493 11.274 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.368 7.908 9.969 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.114 9.390 10.869 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.129 9.179 7.023 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.764 7.693 7.931 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.482 8.889 7.630 1.00 0.00 H new ATOM 18 N ASP A 2 3.576 5.005 13.045 1.00 0.00 N ATOM 19 CA ASP A 2 3.404 3.604 12.700 1.00 0.00 C ATOM 20 C ASP A 2 1.943 3.351 12.323 1.00 0.00 C ATOM 21 O ASP A 2 1.649 2.454 11.534 1.00 0.00 O ATOM 22 CB ASP A 2 3.750 2.699 13.884 1.00 0.00 C ATOM 23 CG ASP A 2 3.589 1.200 13.622 1.00 0.00 C ATOM 24 OD1 ASP A 2 3.246 0.860 12.469 1.00 0.00 O ATOM 25 OD2 ASP A 2 3.812 0.429 14.580 1.00 0.00 O ATOM 0 H ASP A 2 3.661 5.191 14.044 1.00 0.00 H new ATOM 0 HA ASP A 2 4.069 3.378 11.867 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.781 2.892 14.180 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.119 2.975 14.729 1.00 0.00 H new ATOM 30 N LYS A 3 1.067 4.157 12.904 1.00 0.00 N ATOM 31 CA LYS A 3 -0.356 4.032 12.638 1.00 0.00 C ATOM 32 C LYS A 3 -0.683 4.707 11.304 1.00 0.00 C ATOM 33 O LYS A 3 -1.560 4.251 10.573 1.00 0.00 O ATOM 34 CB LYS A 3 -1.170 4.571 13.816 1.00 0.00 C ATOM 35 CG LYS A 3 -0.996 6.085 13.956 1.00 0.00 C ATOM 36 CD LYS A 3 -1.390 6.555 15.358 1.00 0.00 C ATOM 37 CE LYS A 3 -0.160 6.989 16.157 1.00 0.00 C ATOM 38 NZ LYS A 3 -0.536 7.981 17.189 1.00 0.00 N ATOM 0 H LYS A 3 1.315 4.899 13.558 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.635 2.983 12.541 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.224 4.334 13.673 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.855 4.079 14.736 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.041 6.356 13.756 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.608 6.595 13.212 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.091 7.386 15.283 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.904 5.751 15.884 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.299 6.121 16.629 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.584 7.418 15.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.311 8.265 17.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.954 8.816 16.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.230 7.559 17.839 1.00 0.00 H new ATOM 52 N VAL A 4 0.040 5.782 11.029 1.00 0.00 N ATOM 53 CA VAL A 4 -0.162 6.525 9.796 1.00 0.00 C ATOM 54 C VAL A 4 0.548 5.803 8.649 1.00 0.00 C ATOM 55 O VAL A 4 0.089 5.842 7.508 1.00 0.00 O ATOM 56 CB VAL A 4 0.306 7.970 9.973 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.254 8.730 8.646 1.00 0.00 C ATOM 58 CG2 VAL A 4 -0.516 8.685 11.047 1.00 0.00 C ATOM 0 H VAL A 4 0.767 6.157 11.639 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.222 6.569 9.546 1.00 0.00 H new ATOM 0 HB VAL A 4 1.344 7.947 10.305 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.592 9.755 8.800 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.902 8.239 7.920 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.769 8.738 8.271 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.163 9.711 11.153 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.567 8.691 10.757 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.405 8.163 11.998 1.00 0.00 H new ATOM 68 N GLN A 5 1.655 5.161 8.991 1.00 0.00 N ATOM 69 CA GLN A 5 2.432 4.431 8.004 1.00 0.00 C ATOM 70 C GLN A 5 1.759 3.096 7.679 1.00 0.00 C ATOM 71 O GLN A 5 2.115 2.439 6.702 1.00 0.00 O ATOM 72 CB GLN A 5 3.869 4.217 8.486 1.00 0.00 C ATOM 73 CG GLN A 5 4.767 3.746 7.341 1.00 0.00 C ATOM 74 CD GLN A 5 5.163 4.916 6.438 1.00 0.00 C ATOM 75 OE1 GLN A 5 4.495 5.240 5.470 1.00 0.00 O ATOM 76 NE2 GLN A 5 6.284 5.529 6.807 1.00 0.00 N ATOM 0 H GLN A 5 2.033 5.131 9.938 1.00 0.00 H new ATOM 0 HA GLN A 5 2.474 5.026 7.092 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.260 5.146 8.900 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.881 3.480 9.289 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.663 3.276 7.747 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.247 2.989 6.754 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.795 5.206 7.629 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.633 6.322 6.268 1.00 0.00 H new ATOM 85 N TYR A 6 0.797 2.736 8.516 1.00 0.00 N ATOM 86 CA TYR A 6 0.070 1.492 8.329 1.00 0.00 C ATOM 87 C TYR A 6 -0.974 1.627 7.220 1.00 0.00 C ATOM 88 O TYR A 6 -1.111 0.740 6.379 1.00 0.00 O ATOM 89 CB TYR A 6 -0.644 1.218 9.655 1.00 0.00 C ATOM 90 CG TYR A 6 -1.400 -0.112 9.691 1.00 0.00 C ATOM 91 CD1 TYR A 6 -2.508 -0.298 8.889 1.00 0.00 C ATOM 92 CD2 TYR A 6 -0.974 -1.125 10.525 1.00 0.00 C ATOM 93 CE1 TYR A 6 -3.219 -1.550 8.923 1.00 0.00 C ATOM 94 CE2 TYR A 6 -1.685 -2.377 10.559 1.00 0.00 C ATOM 95 CZ TYR A 6 -2.773 -2.527 9.757 1.00 0.00 C ATOM 96 OH TYR A 6 -3.445 -3.709 9.789 1.00 0.00 O ATOM 0 H TYR A 6 0.504 3.284 9.325 1.00 0.00 H new ATOM 0 HA TYR A 6 0.751 0.689 8.046 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.090 1.229 10.460 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.346 2.029 9.852 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.842 0.495 8.236 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.107 -0.979 11.153 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.087 -1.709 8.300 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.362 -3.178 11.207 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.014 -4.313 10.429 1.00 0.00 H new ATOM 106 N LEU A 7 -1.685 2.745 7.253 1.00 0.00 N ATOM 107 CA LEU A 7 -2.713 3.009 6.261 1.00 0.00 C ATOM 108 C LEU A 7 -2.050 3.345 4.924 1.00 0.00 C ATOM 109 O LEU A 7 -2.526 2.927 3.869 1.00 0.00 O ATOM 110 CB LEU A 7 -3.674 4.089 6.760 1.00 0.00 C ATOM 111 CG LEU A 7 -4.445 3.763 8.040 1.00 0.00 C ATOM 112 CD1 LEU A 7 -4.594 5.004 8.923 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.797 3.123 7.719 1.00 0.00 C ATOM 0 H LEU A 7 -1.569 3.479 7.952 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.325 2.121 6.100 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.106 5.004 6.925 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.394 4.299 5.969 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.869 3.032 8.607 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.146 4.744 9.826 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.607 5.377 9.196 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.136 5.776 8.377 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.324 2.901 8.647 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.392 3.811 7.119 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.639 2.199 7.162 1.00 0.00 H new ATOM 125 N THR A 8 -0.963 4.097 5.011 1.00 0.00 N ATOM 126 CA THR A 8 -0.230 4.494 3.820 1.00 0.00 C ATOM 127 C THR A 8 0.261 3.260 3.060 1.00 0.00 C ATOM 128 O THR A 8 0.150 3.195 1.837 1.00 0.00 O ATOM 129 CB THR A 8 0.899 5.431 4.251 1.00 0.00 C ATOM 130 OG1 THR A 8 0.232 6.639 4.606 1.00 0.00 O ATOM 131 CG2 THR A 8 1.803 5.834 3.084 1.00 0.00 C ATOM 0 H THR A 8 -0.572 4.442 5.887 1.00 0.00 H new ATOM 0 HA THR A 8 -0.871 5.033 3.122 1.00 0.00 H new ATOM 0 HB THR A 8 1.497 4.947 5.023 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.036 6.634 5.566 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.588 6.499 3.444 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.255 4.942 2.649 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.212 6.348 2.326 1.00 0.00 H new ATOM 139 N ARG A 9 0.794 2.312 3.817 1.00 0.00 N ATOM 140 CA ARG A 9 1.302 1.083 3.230 1.00 0.00 C ATOM 141 C ARG A 9 0.144 0.202 2.756 1.00 0.00 C ATOM 142 O ARG A 9 0.276 -0.527 1.774 1.00 0.00 O ATOM 143 CB ARG A 9 2.150 0.302 4.235 1.00 0.00 C ATOM 144 CG ARG A 9 3.631 0.346 3.854 1.00 0.00 C ATOM 145 CD ARG A 9 4.093 -1.001 3.295 1.00 0.00 C ATOM 146 NE ARG A 9 4.841 -0.796 2.034 1.00 0.00 N ATOM 147 CZ ARG A 9 5.693 -1.688 1.512 1.00 0.00 C ATOM 148 NH1 ARG A 9 5.910 -2.853 2.138 1.00 0.00 N ATOM 149 NH2 ARG A 9 6.327 -1.417 0.363 1.00 0.00 N ATOM 0 H ARG A 9 0.885 2.370 4.831 1.00 0.00 H new ATOM 0 HA ARG A 9 1.927 1.356 2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.015 0.720 5.233 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.812 -0.733 4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.796 1.128 3.113 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.228 0.605 4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.725 -1.509 4.024 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.232 -1.645 3.116 1.00 0.00 H new ATOM 0 HE ARG A 9 4.699 0.080 1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.426 -3.060 3.012 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.559 -3.532 1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.161 -0.531 -0.114 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.976 -2.097 -0.034 1.00 0.00 H new ATOM 163 N SER A 10 -0.964 0.299 3.476 1.00 0.00 N ATOM 164 CA SER A 10 -2.144 -0.480 3.142 1.00 0.00 C ATOM 165 C SER A 10 -2.812 0.093 1.891 1.00 0.00 C ATOM 166 O SER A 10 -3.343 -0.652 1.069 1.00 0.00 O ATOM 167 CB SER A 10 -3.134 -0.508 4.308 1.00 0.00 C ATOM 168 OG SER A 10 -2.881 -1.593 5.197 1.00 0.00 O ATOM 0 H SER A 10 -1.069 0.905 4.289 1.00 0.00 H new ATOM 0 HA SER A 10 -1.832 -1.505 2.942 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.074 0.432 4.857 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.149 -0.587 3.920 1.00 0.00 H new ATOM 0 HG SER A 10 -3.533 -1.575 5.929 1.00 0.00 H new ATOM 174 N ALA A 11 -2.765 1.413 1.787 1.00 0.00 N ATOM 175 CA ALA A 11 -3.360 2.095 0.650 1.00 0.00 C ATOM 176 C ALA A 11 -2.516 1.830 -0.598 1.00 0.00 C ATOM 177 O ALA A 11 -3.052 1.517 -1.660 1.00 0.00 O ATOM 178 CB ALA A 11 -3.489 3.588 0.960 1.00 0.00 C ATOM 0 H ALA A 11 -2.324 2.028 2.471 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.363 1.714 0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.935 4.099 0.107 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.122 3.724 1.837 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.502 4.005 1.157 1.00 0.00 H new ATOM 184 N ILE A 12 -1.208 1.964 -0.428 1.00 0.00 N ATOM 185 CA ILE A 12 -0.284 1.743 -1.527 1.00 0.00 C ATOM 186 C ILE A 12 -0.243 0.250 -1.861 1.00 0.00 C ATOM 187 O ILE A 12 -0.096 -0.127 -3.022 1.00 0.00 O ATOM 188 CB ILE A 12 1.087 2.339 -1.203 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.712 1.648 0.011 1.00 0.00 C ATOM 190 CG2 ILE A 12 0.996 3.854 -1.016 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.644 0.515 -0.422 1.00 0.00 C ATOM 0 H ILE A 12 -0.767 2.223 0.455 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.627 2.261 -2.423 1.00 0.00 H new ATOM 0 HB ILE A 12 1.747 2.159 -2.052 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.269 2.376 0.601 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.925 1.251 0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.984 4.252 -0.787 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.624 4.312 -1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.315 4.079 -0.195 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.075 0.041 0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.079 -0.223 -0.991 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.443 0.919 -1.044 1.00 0.00 H new ATOM 203 N ARG A 13 -0.376 -0.560 -0.820 1.00 0.00 N ATOM 204 CA ARG A 13 -0.356 -2.003 -0.988 1.00 0.00 C ATOM 205 C ARG A 13 -1.541 -2.454 -1.844 1.00 0.00 C ATOM 206 O ARG A 13 -1.371 -3.225 -2.787 1.00 0.00 O ATOM 207 CB ARG A 13 -0.412 -2.715 0.365 1.00 0.00 C ATOM 208 CG ARG A 13 0.990 -2.888 0.952 1.00 0.00 C ATOM 209 CD ARG A 13 1.469 -4.335 0.815 1.00 0.00 C ATOM 210 NE ARG A 13 2.661 -4.557 1.663 1.00 0.00 N ATOM 211 CZ ARG A 13 2.608 -4.888 2.960 1.00 0.00 C ATOM 212 NH1 ARG A 13 1.423 -5.037 3.566 1.00 0.00 N ATOM 213 NH2 ARG A 13 3.742 -5.070 3.652 1.00 0.00 N ATOM 0 H ARG A 13 -0.498 -0.244 0.142 1.00 0.00 H new ATOM 0 HA ARG A 13 0.577 -2.267 -1.486 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.031 -2.143 1.056 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.884 -3.691 0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.686 -2.221 0.443 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.986 -2.601 2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.672 -5.019 1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.708 -4.550 -0.226 1.00 0.00 H new ATOM 0 HE ARG A 13 3.580 -4.451 1.233 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.560 -4.898 3.040 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.383 -5.289 4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.645 -4.956 3.191 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.702 -5.322 4.640 1.00 0.00 H new ATOM 227 N ARG A 14 -2.714 -1.955 -1.484 1.00 0.00 N ATOM 228 CA ARG A 14 -3.927 -2.298 -2.207 1.00 0.00 C ATOM 229 C ARG A 14 -4.004 -1.509 -3.516 1.00 0.00 C ATOM 230 O ARG A 14 -4.637 -1.951 -4.474 1.00 0.00 O ATOM 231 CB ARG A 14 -5.171 -2.002 -1.367 1.00 0.00 C ATOM 232 CG ARG A 14 -5.720 -3.281 -0.732 1.00 0.00 C ATOM 233 CD ARG A 14 -5.287 -3.395 0.732 1.00 0.00 C ATOM 234 NE ARG A 14 -6.471 -3.322 1.617 1.00 0.00 N ATOM 235 CZ ARG A 14 -6.510 -3.816 2.862 1.00 0.00 C ATOM 236 NH1 ARG A 14 -5.431 -4.421 3.377 1.00 0.00 N ATOM 237 NH2 ARG A 14 -7.628 -3.704 3.592 1.00 0.00 N ATOM 0 H ARG A 14 -2.851 -1.316 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.895 -3.366 -2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.925 -1.281 -0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.937 -1.545 -1.993 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.808 -3.284 -0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.366 -4.149 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.761 -4.336 0.892 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.590 -2.594 0.977 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.310 -2.867 1.257 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.580 -4.506 2.821 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.461 -4.797 4.325 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.449 -3.243 3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.658 -4.080 4.540 1.00 0.00 H new ATOM 251 N ALA A 15 -3.352 -0.356 -3.515 1.00 0.00 N ATOM 252 CA ALA A 15 -3.340 0.498 -4.691 1.00 0.00 C ATOM 253 C ALA A 15 -2.311 -0.034 -5.691 1.00 0.00 C ATOM 254 O ALA A 15 -2.465 0.144 -6.898 1.00 0.00 O ATOM 255 CB ALA A 15 -3.053 1.941 -4.271 1.00 0.00 C ATOM 0 H ALA A 15 -2.828 0.007 -2.719 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.313 0.489 -5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.044 2.582 -5.153 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.828 2.281 -3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.083 1.990 -3.777 1.00 0.00 H new ATOM 261 N SER A 16 -1.286 -0.676 -5.151 1.00 0.00 N ATOM 262 CA SER A 16 -0.232 -1.235 -5.981 1.00 0.00 C ATOM 263 C SER A 16 -0.622 -2.639 -6.448 1.00 0.00 C ATOM 264 O SER A 16 0.154 -3.309 -7.127 1.00 0.00 O ATOM 265 CB SER A 16 1.099 -1.277 -5.228 1.00 0.00 C ATOM 266 OG SER A 16 2.194 -1.566 -6.093 1.00 0.00 O ATOM 0 H SER A 16 -1.163 -0.822 -4.149 1.00 0.00 H new ATOM 0 HA SER A 16 -0.106 -0.591 -6.852 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.268 -0.318 -4.737 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.048 -2.032 -4.444 1.00 0.00 H new ATOM 0 HG SER A 16 1.924 -2.244 -6.747 1.00 0.00 H new ATOM 272 N THR A 17 -1.825 -3.042 -6.064 1.00 0.00 N ATOM 273 CA THR A 17 -2.328 -4.354 -6.435 1.00 0.00 C ATOM 274 C THR A 17 -3.439 -4.224 -7.478 1.00 0.00 C ATOM 275 O THR A 17 -4.582 -4.599 -7.222 1.00 0.00 O ATOM 276 CB THR A 17 -2.773 -5.067 -5.157 1.00 0.00 C ATOM 277 OG1 THR A 17 -3.525 -4.082 -4.454 1.00 0.00 O ATOM 278 CG2 THR A 17 -1.603 -5.381 -4.223 1.00 0.00 C ATOM 0 H THR A 17 -2.465 -2.483 -5.500 1.00 0.00 H new ATOM 0 HA THR A 17 -1.552 -4.957 -6.907 1.00 0.00 H new ATOM 0 HB THR A 17 -3.286 -5.993 -5.418 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.960 -3.483 -5.096 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.975 -5.887 -3.332 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.891 -6.027 -4.736 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.109 -4.453 -3.934 1.00 0.00 H new