USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 142 hydrogens (23 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 9 VAL C :(H bumps) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.0883 (180deg=-0.521) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -166:sc= -1.27 (180deg=-1.59!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.678 1.387 -3.936 1.00 0.00 C HETATM 2 O ACE A 0 8.524 1.761 -3.125 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.036 1.206 -5.408 1.00 0.00 C HETATM 0 H1 ACE A 0 7.861 0.171 -5.700 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.416 1.864 -6.017 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.087 1.454 -5.560 1.00 0.00 H new ATOM 7 N GLU A 1 6.418 1.122 -3.602 1.00 0.00 N ATOM 8 CA GLU A 1 5.948 1.268 -2.227 1.00 0.00 C ATOM 9 C GLU A 1 6.914 0.607 -1.247 1.00 0.00 C ATOM 10 O GLU A 1 7.095 1.085 -0.126 1.00 0.00 O ATOM 11 CB GLU A 1 4.560 0.635 -2.089 1.00 0.00 C ATOM 12 CG GLU A 1 4.625 -0.853 -2.448 1.00 0.00 C ATOM 13 CD GLU A 1 3.238 -1.475 -2.332 1.00 0.00 C ATOM 14 OE1 GLU A 1 2.345 -1.023 -3.031 1.00 0.00 O ATOM 15 OE2 GLU A 1 3.087 -2.398 -1.547 1.00 0.00 O ATOM 0 H GLU A 1 5.707 0.806 -4.261 1.00 0.00 H new ATOM 0 HA GLU A 1 5.894 2.331 -1.992 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.196 0.756 -1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.852 1.145 -2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.004 -0.975 -3.463 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.320 -1.366 -1.784 1.00 0.00 H new ATOM 22 N ARG A 2 7.532 -0.491 -1.680 1.00 0.00 N ATOM 23 CA ARG A 2 8.477 -1.232 -0.838 1.00 0.00 C ATOM 24 C ARG A 2 9.927 -0.878 -1.141 1.00 0.00 C ATOM 25 O ARG A 2 10.819 -1.696 -0.914 1.00 0.00 O ATOM 26 CB ARG A 2 8.296 -2.735 -1.056 1.00 0.00 C ATOM 27 CG ARG A 2 8.507 -3.069 -2.539 1.00 0.00 C ATOM 28 CD ARG A 2 8.399 -4.578 -2.735 1.00 0.00 C ATOM 29 NE ARG A 2 9.451 -5.242 -1.976 1.00 0.00 N ATOM 30 CZ ARG A 2 9.561 -6.567 -1.964 1.00 0.00 C ATOM 31 NH1 ARG A 2 8.713 -7.298 -2.634 1.00 0.00 N ATOM 32 NH2 ARG A 2 10.519 -7.135 -1.283 1.00 0.00 N ATOM 0 H ARG A 2 7.397 -0.889 -2.609 1.00 0.00 H new ATOM 0 HA ARG A 2 8.263 -0.956 0.195 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.006 -3.290 -0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.298 -3.041 -0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.762 -2.557 -3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.485 -2.717 -2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.421 -4.929 -2.406 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.487 -4.826 -3.793 1.00 0.00 H new ATOM 0 HE ARG A 2 10.115 -4.680 -1.444 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.966 -6.853 -3.167 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.797 -8.314 -2.625 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.182 -6.562 -0.761 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.604 -8.151 -1.273 1.00 0.00 H new ATOM 46 N PHE A 3 10.182 0.316 -1.656 1.00 0.00 N ATOM 47 CA PHE A 3 11.558 0.680 -1.968 1.00 0.00 C ATOM 48 C PHE A 3 12.419 0.657 -0.712 1.00 0.00 C ATOM 49 O PHE A 3 12.110 1.320 0.283 1.00 0.00 O ATOM 50 CB PHE A 3 11.648 2.083 -2.580 1.00 0.00 C ATOM 51 CG PHE A 3 13.107 2.391 -2.859 1.00 0.00 C ATOM 52 CD1 PHE A 3 13.816 1.633 -3.800 1.00 0.00 C ATOM 53 CD2 PHE A 3 13.764 3.401 -2.141 1.00 0.00 C ATOM 54 CE1 PHE A 3 15.175 1.890 -4.026 1.00 0.00 C ATOM 55 CE2 PHE A 3 15.120 3.660 -2.369 1.00 0.00 C ATOM 56 CZ PHE A 3 15.827 2.903 -3.312 1.00 0.00 C ATOM 0 H PHE A 3 9.482 1.029 -1.862 1.00 0.00 H new ATOM 0 HA PHE A 3 11.919 -0.053 -2.689 1.00 0.00 H new ATOM 0 HB2 PHE A 3 11.067 2.133 -3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 3 11.228 2.822 -1.898 1.00 0.00 H new ATOM 0 HD1 PHE A 3 13.315 0.851 -4.351 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.221 3.981 -1.409 1.00 0.00 H new ATOM 0 HE1 PHE A 3 15.721 1.306 -4.752 1.00 0.00 H new ATOM 0 HE2 PHE A 3 15.621 4.443 -1.819 1.00 0.00 H new ATOM 0 HZ PHE A 3 16.874 3.100 -3.488 1.00 0.00 H new ATOM 66 N TYR A 4 13.529 -0.070 -0.774 1.00 0.00 N ATOM 67 CA TYR A 4 14.440 -0.120 0.357 1.00 0.00 C ATOM 68 C TYR A 4 15.818 -0.417 -0.194 1.00 0.00 C ATOM 69 O TYR A 4 15.947 -0.927 -1.307 1.00 0.00 O ATOM 70 CB TYR A 4 14.018 -1.226 1.352 1.00 0.00 C ATOM 71 CG TYR A 4 14.259 -2.612 0.798 1.00 0.00 C ATOM 72 CD1 TYR A 4 15.575 -3.087 0.682 1.00 0.00 C ATOM 73 CD2 TYR A 4 13.192 -3.408 0.382 1.00 0.00 C ATOM 74 CE1 TYR A 4 15.824 -4.350 0.163 1.00 0.00 C ATOM 75 CE2 TYR A 4 13.438 -4.681 -0.140 1.00 0.00 C ATOM 76 CZ TYR A 4 14.755 -5.156 -0.250 1.00 0.00 C ATOM 77 OH TYR A 4 14.998 -6.413 -0.767 1.00 0.00 O ATOM 0 H TYR A 4 13.814 -0.623 -1.582 1.00 0.00 H new ATOM 0 HA TYR A 4 14.428 0.827 0.896 1.00 0.00 H new ATOM 0 HB2 TYR A 4 14.573 -1.107 2.283 1.00 0.00 H new ATOM 0 HB3 TYR A 4 12.961 -1.111 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 4 16.399 -2.465 0.999 1.00 0.00 H new ATOM 0 HD2 TYR A 4 12.179 -3.042 0.463 1.00 0.00 H new ATOM 0 HE1 TYR A 4 16.839 -4.710 0.078 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.613 -5.301 -0.460 1.00 0.00 H new ATOM 0 HH TYR A 4 14.148 -6.839 -1.003 1.00 0.00 H new ATOM 87 N GLU A 5 16.845 -0.158 0.590 1.00 0.00 N ATOM 88 CA GLU A 5 18.203 -0.468 0.167 1.00 0.00 C ATOM 89 C GLU A 5 18.897 -1.047 1.395 1.00 0.00 C ATOM 90 O GLU A 5 19.087 -0.347 2.390 1.00 0.00 O ATOM 91 CB GLU A 5 18.900 0.808 -0.328 1.00 0.00 C ATOM 92 CG GLU A 5 20.256 0.471 -0.962 1.00 0.00 C ATOM 93 CD GLU A 5 21.175 -0.211 0.035 1.00 0.00 C ATOM 94 OE1 GLU A 5 21.478 0.392 1.051 1.00 0.00 O ATOM 95 OE2 GLU A 5 21.534 -1.344 -0.224 1.00 0.00 O ATOM 0 H GLU A 5 16.771 0.263 1.516 1.00 0.00 H new ATOM 0 HA GLU A 5 18.229 -1.178 -0.660 1.00 0.00 H new ATOM 0 HB2 GLU A 5 18.268 1.315 -1.057 1.00 0.00 H new ATOM 0 HB3 GLU A 5 19.043 1.497 0.504 1.00 0.00 H new ATOM 0 HG2 GLU A 5 20.106 -0.178 -1.825 1.00 0.00 H new ATOM 0 HG3 GLU A 5 20.726 1.384 -1.328 1.00 0.00 H new ATOM 102 N LYS A 6 19.220 -2.341 1.350 1.00 0.00 N ATOM 103 CA LYS A 6 19.829 -3.008 2.506 1.00 0.00 C ATOM 104 C LYS A 6 21.279 -3.353 2.204 1.00 0.00 C ATOM 105 O LYS A 6 21.575 -4.150 1.313 1.00 0.00 O ATOM 106 CB LYS A 6 19.001 -4.275 2.812 1.00 0.00 C ATOM 107 CG LYS A 6 19.362 -4.968 4.153 1.00 0.00 C ATOM 108 CD LYS A 6 20.822 -5.441 4.223 1.00 0.00 C ATOM 109 CE LYS A 6 21.025 -6.236 5.517 1.00 0.00 C ATOM 110 NZ LYS A 6 20.739 -5.361 6.689 1.00 0.00 N ATOM 0 H LYS A 6 19.074 -2.942 0.539 1.00 0.00 H new ATOM 0 HA LYS A 6 19.827 -2.353 3.377 1.00 0.00 H new ATOM 0 HB2 LYS A 6 17.944 -4.009 2.828 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.138 -4.989 2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 6 19.173 -4.276 4.973 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.703 -5.824 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 6 21.059 -6.061 3.359 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.497 -4.586 4.196 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.367 -7.105 5.529 1.00 0.00 H new ATOM 0 HE3 LYS A 6 22.048 -6.610 5.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 21.172 -5.770 7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.135 -4.414 6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.710 -5.287 6.824 1.00 0.00 H new HETATM 124 CAA 4G6 A 7 25.844 -2.172 2.201 1.00 0.00 C HETATM 125 CAF 4G6 A 7 24.345 -1.868 2.168 1.00 0.00 C HETATM 126 CAB 4G6 A 7 23.913 -1.714 0.708 1.00 0.00 C HETATM 127 NAD 4G6 A 7 24.075 -0.626 2.908 1.00 0.00 N HETATM 128 CAE 4G6 A 7 23.605 -3.066 2.766 1.00 0.00 C HETATM 129 NAC 4G6 A 7 22.177 -2.775 2.960 1.00 0.00 N HETATM 140 N DPR A 8 22.313 1.064 5.320 1.00 0.00 N HETATM 141 CA DPR A 8 23.713 0.775 4.894 1.00 0.00 C HETATM 142 CB DPR A 8 23.971 1.948 3.957 1.00 0.00 C HETATM 143 CG DPR A 8 23.292 3.111 4.637 1.00 0.00 C HETATM 144 CD DPR A 8 22.173 2.514 5.526 1.00 0.00 C HETATM 145 C DPR A 8 23.942 -0.592 4.219 1.00 0.00 C HETATM 146 O DPR A 8 24.040 -1.600 4.918 1.00 0.00 O HETATM 0 HG3 DPR A 8 24.003 3.677 5.238 1.00 0.00 H new HETATM 0 HG2 DPR A 8 22.876 3.800 3.902 1.00 0.00 H new HETATM 0 HD3 DPR A 8 21.188 2.870 5.225 1.00 0.00 H new HETATM 0 HD2 DPR A 8 22.304 2.786 6.573 1.00 0.00 H new HETATM 0 HB3 DPR A 8 25.038 2.129 3.827 1.00 0.00 H new HETATM 0 HB2 DPR A 8 23.555 1.767 2.966 1.00 0.00 H new HETATM 0 HA DPR A 8 24.396 0.690 5.739 1.00 0.00 H new ATOM 154 N VAL A 9 19.123 1.077 4.842 1.00 0.00 N ATOM 155 CA VAL A 9 19.981 0.634 5.957 1.00 0.00 C ATOM 156 C VAL A 9 21.371 0.157 5.463 1.00 0.00 C ATOM 157 O VAL A 9 21.595 -1.030 5.248 1.00 0.00 O ATOM 158 CB VAL A 9 19.273 -0.493 6.738 1.00 0.00 C ATOM 159 CG1 VAL A 9 18.934 -1.665 5.821 1.00 0.00 C ATOM 160 CG2 VAL A 9 20.184 -0.976 7.869 1.00 0.00 C ATOM 0 HA VAL A 9 20.147 1.487 6.615 1.00 0.00 H new ATOM 0 HB VAL A 9 18.344 -0.098 7.149 1.00 0.00 H new ATOM 0 HG11 VAL A 9 18.436 -2.445 6.397 1.00 0.00 H new ATOM 0 HG12 VAL A 9 18.273 -1.324 5.024 1.00 0.00 H new ATOM 0 HG13 VAL A 9 19.851 -2.064 5.386 1.00 0.00 H new ATOM 0 HG21 VAL A 9 19.686 -1.772 8.422 1.00 0.00 H new ATOM 0 HG22 VAL A 9 21.116 -1.354 7.449 1.00 0.00 H new ATOM 0 HG23 VAL A 9 20.399 -0.146 8.542 1.00 0.00 H new ATOM 170 N GLN A 10 16.300 2.742 3.974 1.00 0.00 N ATOM 171 CA GLN A 10 17.712 2.650 3.592 1.00 0.00 C ATOM 172 C GLN A 10 18.589 2.312 4.806 1.00 0.00 C ATOM 173 O GLN A 10 18.779 3.146 5.691 1.00 0.00 O ATOM 174 CB GLN A 10 18.114 4.015 3.012 1.00 0.00 C ATOM 175 CG GLN A 10 19.568 4.010 2.547 1.00 0.00 C ATOM 176 CD GLN A 10 19.935 5.378 1.982 1.00 0.00 C ATOM 177 OE1 GLN A 10 19.323 5.837 1.017 1.00 0.00 O ATOM 178 NE2 GLN A 10 20.899 6.063 2.533 1.00 0.00 N ATOM 0 HA GLN A 10 17.854 1.855 2.859 1.00 0.00 H new ATOM 0 HB2 GLN A 10 17.462 4.263 2.174 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.973 4.789 3.766 1.00 0.00 H new ATOM 0 HG2 GLN A 10 20.225 3.763 3.381 1.00 0.00 H new ATOM 0 HG3 GLN A 10 19.714 3.242 1.788 1.00 0.00 H new ATOM 0 HE21 GLN A 10 21.404 5.680 3.332 1.00 0.00 H new ATOM 0 HE22 GLN A 10 21.147 6.981 2.165 1.00 0.00 H new ATOM 187 N LYS A 11 13.295 2.882 2.971 1.00 0.00 N ATOM 188 CA LYS A 11 13.963 2.122 4.042 1.00 0.00 C ATOM 189 C LYS A 11 15.398 1.837 3.601 1.00 0.00 C ATOM 190 O LYS A 11 15.670 0.857 2.911 1.00 0.00 O ATOM 191 CB LYS A 11 13.223 0.795 4.326 1.00 0.00 C ATOM 192 CG LYS A 11 11.841 1.001 4.989 1.00 0.00 C ATOM 193 CD LYS A 11 11.895 1.134 6.544 1.00 0.00 C ATOM 194 CE LYS A 11 12.800 2.248 7.082 1.00 0.00 C ATOM 195 NZ LYS A 11 12.402 3.564 6.518 1.00 0.00 N ATOM 0 HA LYS A 11 13.955 2.707 4.962 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.093 0.251 3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.841 0.173 4.973 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.381 1.898 4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.196 0.162 4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.883 1.303 6.912 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.231 0.184 6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.740 2.279 8.170 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.838 2.036 6.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.154 4.260 6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.253 3.472 5.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.521 3.883 6.969 1.00 0.00 H new ATOM 209 N PHE A 12 10.478 4.203 1.570 1.00 0.00 N ATOM 210 CA PHE A 12 11.893 4.523 1.899 1.00 0.00 C ATOM 211 C PHE A 12 12.383 3.837 3.176 1.00 0.00 C ATOM 212 O PHE A 12 11.997 4.194 4.284 1.00 0.00 O ATOM 213 CB PHE A 12 12.177 6.040 2.041 1.00 0.00 C ATOM 214 CG PHE A 12 11.958 6.832 0.755 1.00 0.00 C ATOM 215 CD1 PHE A 12 11.614 6.223 -0.472 1.00 0.00 C ATOM 216 CD2 PHE A 12 12.151 8.221 0.801 1.00 0.00 C ATOM 217 CE1 PHE A 12 11.470 7.011 -1.623 1.00 0.00 C ATOM 218 CE2 PHE A 12 12.007 8.996 -0.353 1.00 0.00 C ATOM 219 CZ PHE A 12 11.669 8.392 -1.563 1.00 0.00 C ATOM 0 HA PHE A 12 12.440 4.138 1.038 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.535 6.448 2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.207 6.178 2.370 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.462 5.155 -0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.413 8.695 1.735 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.204 6.547 -2.561 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.158 10.064 -0.307 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.561 8.992 -2.454 1.00 0.00 H new ATOM 229 N ILE A 13 8.066 4.212 0.089 1.00 0.00 N ATOM 230 CA ILE A 13 8.066 4.383 1.545 1.00 0.00 C ATOM 231 C ILE A 13 9.429 4.895 2.012 1.00 0.00 C ATOM 232 O ILE A 13 9.504 5.881 2.737 1.00 0.00 O ATOM 233 CB ILE A 13 7.698 3.029 2.196 1.00 0.00 C ATOM 234 CG1 ILE A 13 7.549 3.129 3.739 1.00 0.00 C ATOM 235 CG2 ILE A 13 8.761 1.980 1.844 1.00 0.00 C ATOM 236 CD1 ILE A 13 8.841 3.558 4.446 1.00 0.00 C ATOM 0 HA ILE A 13 7.327 5.126 1.847 1.00 0.00 H new ATOM 0 HB ILE A 13 6.728 2.731 1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.759 3.842 3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.233 2.162 4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.499 1.027 2.304 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.809 1.859 0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.732 2.307 2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 13 8.668 3.608 5.521 1.00 0.00 H new ATOM 0 HD12 ILE A 13 9.627 2.832 4.238 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.147 4.539 4.082 1.00 0.00 H new ATOM 248 N ARG A 14 6.443 5.352 -2.926 1.00 0.00 N ATOM 249 CA ARG A 14 7.585 4.790 -2.200 1.00 0.00 C ATOM 250 C ARG A 14 7.525 5.120 -0.720 1.00 0.00 C ATOM 251 O ARG A 14 6.992 6.154 -0.319 1.00 0.00 O ATOM 252 CB ARG A 14 8.882 5.305 -2.783 1.00 0.00 C ATOM 253 CG ARG A 14 8.968 4.858 -4.236 1.00 0.00 C ATOM 254 CD ARG A 14 10.266 5.378 -4.846 1.00 0.00 C ATOM 255 NE ARG A 14 10.302 6.833 -4.776 1.00 0.00 N ATOM 256 CZ ARG A 14 9.452 7.588 -5.468 1.00 0.00 C ATOM 257 NH1 ARG A 14 8.594 7.038 -6.282 1.00 0.00 N ATOM 258 NH2 ARG A 14 9.484 8.887 -5.337 1.00 0.00 N ATOM 0 HA ARG A 14 7.540 3.706 -2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.921 6.392 -2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 14 9.731 4.921 -2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.934 3.770 -4.297 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.112 5.235 -4.796 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.121 4.959 -4.315 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.345 5.054 -5.884 1.00 0.00 H new ATOM 0 HE ARG A 14 10.997 7.285 -4.181 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.572 6.024 -6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.945 7.622 -6.810 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.159 9.319 -4.706 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.834 9.469 -5.866 1.00 0.00 H new HETATM 272 C ACE A 15 5.735 4.627 -3.797 1.00 0.00 C HETATM 273 O ACE A 15 5.984 3.446 -4.051 1.00 0.00 O HETATM 274 CH3 ACE A 15 4.575 5.345 -4.478 1.00 0.00 C HETATM 0 H1 ACE A 15 3.867 5.689 -3.724 1.00 0.00 H new HETATM 0 H2 ACE A 15 4.954 6.201 -5.037 1.00 0.00 H new HETATM 0 H3 ACE A 15 4.073 4.659 -5.161 1.00 0.00 H new TER 278 ACE A 15