USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -4.45 K(o=-4.4,f=-6.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.13) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -12.965 -1.512 1.289 1.00 0.00 N ATOM 69 CA ARG A 5 -12.422 -0.186 1.046 1.00 0.00 C ATOM 70 C ARG A 5 -12.079 0.497 2.372 1.00 0.00 C ATOM 71 O ARG A 5 -11.101 1.241 2.456 1.00 0.00 O ATOM 72 CB ARG A 5 -13.416 0.683 0.274 1.00 0.00 C ATOM 73 CG ARG A 5 -14.832 0.527 0.834 1.00 0.00 C ATOM 74 CD ARG A 5 -15.832 1.363 0.034 1.00 0.00 C ATOM 75 NE ARG A 5 -17.022 0.547 -0.294 1.00 0.00 N ATOM 76 CZ ARG A 5 -18.068 0.996 -1.003 1.00 0.00 C ATOM 77 NH1 ARG A 5 -18.076 2.253 -1.463 1.00 0.00 N ATOM 78 NH2 ARG A 5 -19.105 0.186 -1.254 1.00 0.00 N ATOM 0 HA ARG A 5 -11.518 -0.301 0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.112 1.728 0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.405 0.405 -0.780 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.125 -0.523 0.805 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.850 0.835 1.880 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -16.129 2.240 0.610 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.365 1.726 -0.882 1.00 0.00 H new ATOM 0 HE ARG A 5 -17.048 -0.416 0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.286 2.870 -1.274 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.872 2.594 -2.002 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -19.099 -0.773 -0.906 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.900 0.528 -1.793 1.00 0.00 H new ATOM 89 N LEU A 6 -12.900 0.221 3.374 1.00 0.00 N ATOM 90 CA LEU A 6 -12.695 0.801 4.690 1.00 0.00 C ATOM 91 C LEU A 6 -11.546 0.073 5.390 1.00 0.00 C ATOM 92 O LEU A 6 -10.583 0.702 5.828 1.00 0.00 O ATOM 93 CB LEU A 6 -14.002 0.795 5.486 1.00 0.00 C ATOM 94 CG LEU A 6 -15.128 1.670 4.933 1.00 0.00 C ATOM 95 CD1 LEU A 6 -16.498 1.117 5.333 1.00 0.00 C ATOM 96 CD2 LEU A 6 -14.952 3.128 5.362 1.00 0.00 C ATOM 0 H LEU A 6 -13.709 -0.397 3.301 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.404 1.848 4.604 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -14.363 -0.232 5.546 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -13.785 1.117 6.505 1.00 0.00 H new ATOM 0 HG LEU A 6 -15.075 1.646 3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -17.281 1.757 4.927 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -16.613 0.108 4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -16.577 1.091 6.420 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -15.766 3.728 4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.964 3.191 6.450 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -14.001 3.505 4.987 1.00 0.00 H new ATOM 107 N GLY A 7 -11.683 -1.243 5.472 1.00 0.00 N ATOM 108 CA GLY A 7 -10.667 -2.062 6.111 1.00 0.00 C ATOM 109 C GLY A 7 -9.264 -1.547 5.787 1.00 0.00 C ATOM 110 O GLY A 7 -8.756 -0.653 6.463 1.00 0.00 O ATOM 0 H GLY A 7 -12.482 -1.762 5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.819 -2.060 7.190 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.765 -3.095 5.778 1.00 0.00 H new ATOM 114 N ARG A 8 -8.676 -2.133 4.755 1.00 0.00 N ATOM 115 CA ARG A 8 -7.341 -1.744 4.335 1.00 0.00 C ATOM 116 C ARG A 8 -7.290 -1.580 2.814 1.00 0.00 C ATOM 117 O ARG A 8 -6.865 -2.487 2.101 1.00 0.00 O ATOM 118 CB ARG A 8 -6.304 -2.784 4.763 1.00 0.00 C ATOM 119 CG ARG A 8 -5.221 -2.152 5.640 1.00 0.00 C ATOM 120 CD ARG A 8 -5.706 -1.999 7.083 1.00 0.00 C ATOM 121 NE ARG A 8 -5.974 -0.574 7.380 1.00 0.00 N ATOM 122 CZ ARG A 8 -5.021 0.337 7.614 1.00 0.00 C ATOM 123 NH1 ARG A 8 -3.731 -0.022 7.585 1.00 0.00 N ATOM 124 NH2 ARG A 8 -5.357 1.607 7.875 1.00 0.00 N ATOM 0 H ARG A 8 -9.100 -2.874 4.197 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.106 -0.794 4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.795 -3.589 5.310 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.847 -3.231 3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.323 -2.770 5.618 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.947 -1.176 5.239 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.611 -2.587 7.235 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.955 -2.387 7.771 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.946 -0.266 7.408 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.475 -0.989 7.385 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.005 0.671 7.763 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.339 1.881 7.896 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.631 2.300 8.053 1.00 0.00 H new ATOM 135 N LYS A 9 -7.729 -0.414 2.363 1.00 0.00 N ATOM 136 CA LYS A 9 -7.741 -0.119 0.940 1.00 0.00 C ATOM 137 C LYS A 9 -7.094 1.247 0.702 1.00 0.00 C ATOM 138 O LYS A 9 -6.279 1.404 -0.207 1.00 0.00 O ATOM 139 CB LYS A 9 -9.159 -0.235 0.378 1.00 0.00 C ATOM 140 CG LYS A 9 -9.167 -0.032 -1.139 1.00 0.00 C ATOM 141 CD LYS A 9 -9.294 -1.369 -1.870 1.00 0.00 C ATOM 142 CE LYS A 9 -8.799 -1.255 -3.312 1.00 0.00 C ATOM 143 NZ LYS A 9 -9.378 -2.332 -4.146 1.00 0.00 N ATOM 0 H LYS A 9 -8.079 0.337 2.958 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.148 -0.853 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.570 -1.215 0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.803 0.506 0.851 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.995 0.619 -1.418 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.250 0.469 -1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.719 -2.131 -1.344 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.335 -1.693 -1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.074 -0.283 -3.721 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.711 -1.315 -3.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.031 -2.240 -5.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.095 -3.257 -3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.415 -2.257 -4.138 1.00 0.00 H new ATOM 153 N ILE A 10 -7.483 2.203 1.535 1.00 0.00 N ATOM 154 CA ILE A 10 -6.953 3.552 1.426 1.00 0.00 C ATOM 155 C ILE A 10 -5.422 3.495 1.444 1.00 0.00 C ATOM 156 O ILE A 10 -4.772 3.965 0.511 1.00 0.00 O ATOM 157 CB ILE A 10 -7.547 4.450 2.512 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.077 4.393 2.495 1.00 0.00 C ATOM 159 CG2 ILE A 10 -7.025 5.883 2.385 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.660 4.942 3.798 1.00 0.00 C ATOM 0 H ILE A 10 -8.158 2.070 2.288 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.246 4.002 0.477 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.222 4.074 3.482 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.457 4.969 1.651 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.405 3.363 2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.463 6.501 3.169 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.940 5.885 2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.300 6.285 1.410 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.748 4.890 3.760 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.298 4.348 4.637 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.350 5.979 3.927 1.00 0.00 H new ATOM 171 N ALA A 11 -4.896 2.919 2.512 1.00 0.00 N ATOM 172 CA ALA A 11 -3.457 2.796 2.663 1.00 0.00 C ATOM 173 C ALA A 11 -2.978 1.526 1.952 1.00 0.00 C ATOM 174 O ALA A 11 -3.273 1.324 0.775 1.00 0.00 O ATOM 175 CB ALA A 11 -3.097 2.800 4.150 1.00 0.00 C ATOM 0 H ALA A 11 -5.440 2.532 3.283 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.951 3.644 2.201 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.017 2.708 4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.431 3.734 4.603 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.587 1.961 4.645 1.00 0.00 H new ATOM 181 N HIS A 12 -2.254 0.707 2.698 1.00 0.00 N ATOM 182 CA HIS A 12 -1.735 -0.536 2.154 1.00 0.00 C ATOM 183 C HIS A 12 -1.100 -0.274 0.787 1.00 0.00 C ATOM 184 O HIS A 12 -1.801 0.018 -0.181 1.00 0.00 O ATOM 185 CB HIS A 12 -2.828 -1.606 2.106 1.00 0.00 C ATOM 186 CG HIS A 12 -2.709 -2.654 3.184 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.714 -2.632 4.146 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.472 -3.755 3.446 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.879 -3.677 4.944 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.970 -4.371 4.509 1.00 0.00 N ATOM 0 H HIS A 12 -2.014 0.879 3.674 1.00 0.00 H new ATOM 0 HA HIS A 12 -0.955 -0.925 2.808 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.801 -1.121 2.191 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.800 -2.096 1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.338 -4.071 2.883 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.259 -3.934 5.790 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.339 -5.223 4.931 1.00 0.00 H new ATOM 197 N GLY A 13 0.220 -0.387 0.751 1.00 0.00 N ATOM 198 CA GLY A 13 0.957 -0.164 -0.481 1.00 0.00 C ATOM 199 C GLY A 13 1.555 1.244 -0.516 1.00 0.00 C ATOM 200 O GLY A 13 2.261 1.599 -1.457 1.00 0.00 O ATOM 0 H GLY A 13 0.798 -0.630 1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.753 -0.903 -0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.294 -0.303 -1.335 1.00 0.00 H new ATOM 204 N VAL A 14 1.246 2.009 0.520 1.00 0.00 N ATOM 205 CA VAL A 14 1.744 3.371 0.621 1.00 0.00 C ATOM 206 C VAL A 14 2.234 3.628 2.047 1.00 0.00 C ATOM 207 O VAL A 14 3.282 4.237 2.247 1.00 0.00 O ATOM 208 CB VAL A 14 0.663 4.357 0.172 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.194 4.806 1.358 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.281 5.559 -0.544 1.00 0.00 C ATOM 0 H VAL A 14 0.657 1.712 1.298 1.00 0.00 H new ATOM 0 HA VAL A 14 2.595 3.517 -0.044 1.00 0.00 H new ATOM 0 HB VAL A 14 0.013 3.843 -0.537 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.955 5.506 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.677 3.938 1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.438 5.294 2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.491 6.244 -0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.964 6.073 0.132 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.829 5.217 -1.422 1.00 0.00 H new ATOM 220 N LYS A 15 1.450 3.148 3.002 1.00 0.00 N ATOM 221 CA LYS A 15 1.790 3.318 4.405 1.00 0.00 C ATOM 222 C LYS A 15 2.986 2.425 4.746 1.00 0.00 C ATOM 223 O LYS A 15 3.807 2.780 5.591 1.00 0.00 O ATOM 224 CB LYS A 15 0.564 3.072 5.288 1.00 0.00 C ATOM 225 CG LYS A 15 0.981 2.688 6.707 1.00 0.00 C ATOM 226 CD LYS A 15 1.564 3.892 7.453 1.00 0.00 C ATOM 227 CE LYS A 15 0.476 4.641 8.222 1.00 0.00 C ATOM 228 NZ LYS A 15 0.877 6.047 8.450 1.00 0.00 N ATOM 0 H LYS A 15 0.581 2.642 2.832 1.00 0.00 H new ATOM 0 HA LYS A 15 2.093 4.346 4.603 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.054 3.969 5.317 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.046 2.278 4.857 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.119 2.301 7.251 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.719 1.887 6.669 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.337 3.556 8.144 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.042 4.567 6.743 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.460 4.609 7.664 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.294 4.149 9.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.127 6.541 8.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.758 6.072 9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.028 6.518 7.535 1.00 0.00 H new ATOM 238 N LYS A 16 3.041 1.285 4.075 1.00 0.00 N ATOM 239 CA LYS A 16 4.122 0.338 4.297 1.00 0.00 C ATOM 240 C LYS A 16 5.039 0.323 3.073 1.00 0.00 C ATOM 241 O LYS A 16 6.251 0.155 3.202 1.00 0.00 O ATOM 242 CB LYS A 16 3.562 -1.036 4.665 1.00 0.00 C ATOM 243 CG LYS A 16 2.043 -1.078 4.479 1.00 0.00 C ATOM 244 CD LYS A 16 1.338 -0.217 5.527 1.00 0.00 C ATOM 245 CE LYS A 16 0.070 -0.901 6.037 1.00 0.00 C ATOM 246 NZ LYS A 16 -0.087 -0.691 7.494 1.00 0.00 N ATOM 0 H LYS A 16 2.356 0.995 3.378 1.00 0.00 H new ATOM 0 HA LYS A 16 4.731 0.645 5.147 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.029 -1.801 4.045 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.812 -1.269 5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.786 -0.725 3.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.692 -2.107 4.553 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.014 -0.028 6.361 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.084 0.752 5.096 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.799 -0.505 5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.114 -1.968 5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.099 -0.667 7.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.373 -1.469 8.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.354 0.211 7.764 1.00 0.00 H new ATOM 256 N TYR A 17 4.426 0.497 1.911 1.00 0.00 N ATOM 257 CA TYR A 17 5.173 0.504 0.663 1.00 0.00 C ATOM 258 C TYR A 17 5.751 1.892 0.379 1.00 0.00 C ATOM 259 O TYR A 17 6.911 2.018 -0.006 1.00 0.00 O ATOM 260 CB TYR A 17 4.167 0.148 -0.432 1.00 0.00 C ATOM 261 CG TYR A 17 4.044 -1.353 -0.699 1.00 0.00 C ATOM 262 CD1 TYR A 17 4.160 -2.251 0.342 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.819 -1.810 -1.982 1.00 0.00 C ATOM 264 CE1 TYR A 17 4.045 -3.665 0.090 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.704 -3.223 -2.234 1.00 0.00 C ATOM 266 CZ TYR A 17 3.822 -4.081 -1.185 1.00 0.00 C ATOM 267 OH TYR A 17 3.713 -5.415 -1.424 1.00 0.00 O ATOM 0 H TYR A 17 3.421 0.634 1.807 1.00 0.00 H new ATOM 0 HA TYR A 17 6.005 -0.198 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.188 0.538 -0.153 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.458 0.648 -1.356 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.337 -1.894 1.346 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.729 -1.107 -2.797 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.134 -4.378 0.896 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.528 -3.593 -3.233 1.00 0.00 H new ATOM 0 HH TYR A 17 3.553 -5.564 -2.379 1.00 0.00 H new ATOM 276 N GLY A 18 4.911 2.898 0.578 1.00 0.00 N ATOM 277 CA GLY A 18 5.324 4.274 0.346 1.00 0.00 C ATOM 278 C GLY A 18 6.664 4.566 1.025 1.00 0.00 C ATOM 279 O GLY A 18 7.554 5.160 0.418 1.00 0.00 O ATOM 0 H GLY A 18 3.948 2.789 0.897 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.408 4.457 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.563 4.955 0.727 1.00 0.00 H new ATOM 308 N VAL A 21 9.651 1.878 -0.374 1.00 0.00 N ATOM 309 CA VAL A 21 9.511 1.752 -1.816 1.00 0.00 C ATOM 310 C VAL A 21 10.406 0.617 -2.314 1.00 0.00 C ATOM 311 O VAL A 21 10.737 -0.295 -1.558 1.00 0.00 O ATOM 312 CB VAL A 21 9.814 3.093 -2.489 1.00 0.00 C ATOM 313 CG1 VAL A 21 9.185 4.252 -1.714 1.00 0.00 C ATOM 314 CG2 VAL A 21 11.321 3.296 -2.652 1.00 0.00 C ATOM 0 HA VAL A 21 8.485 1.495 -2.080 1.00 0.00 H new ATOM 0 HB VAL A 21 9.368 3.076 -3.484 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.416 5.192 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.104 4.119 -1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.586 4.272 -0.701 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.509 4.256 -3.133 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.798 3.281 -1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.731 2.496 -3.268 1.00 0.00 H new ATOM 324 N LEU A 22 10.774 0.711 -3.585 1.00 0.00 N ATOM 325 CA LEU A 22 11.625 -0.298 -4.193 1.00 0.00 C ATOM 326 C LEU A 22 10.752 -1.418 -4.764 1.00 0.00 C ATOM 327 O LEU A 22 9.876 -1.941 -4.077 1.00 0.00 O ATOM 328 CB LEU A 22 12.676 -0.787 -3.193 1.00 0.00 C ATOM 329 CG LEU A 22 14.074 -1.038 -3.760 1.00 0.00 C ATOM 330 CD1 LEU A 22 15.074 -0.008 -3.230 1.00 0.00 C ATOM 331 CD2 LEU A 22 14.528 -2.472 -3.483 1.00 0.00 C ATOM 0 H LEU A 22 10.498 1.469 -4.209 1.00 0.00 H new ATOM 0 HA LEU A 22 12.185 0.128 -5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.757 -0.052 -2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.317 -1.712 -2.742 1.00 0.00 H new ATOM 0 HG LEU A 22 14.030 -0.917 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.060 -0.209 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.754 0.993 -3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.121 -0.073 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 22 15.525 -2.624 -3.896 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.551 -2.645 -2.407 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.832 -3.170 -3.948 1.00 0.00 H new ATOM 342 N ARG A 23 11.022 -1.753 -6.018 1.00 0.00 N ATOM 343 CA ARG A 23 10.271 -2.802 -6.689 1.00 0.00 C ATOM 344 C ARG A 23 8.769 -2.602 -6.473 1.00 0.00 C ATOM 345 O ARG A 23 7.976 -3.504 -6.736 1.00 0.00 O ATOM 346 CB ARG A 23 10.676 -4.185 -6.172 1.00 0.00 C ATOM 347 CG ARG A 23 11.903 -4.712 -6.919 1.00 0.00 C ATOM 348 CD ARG A 23 11.491 -5.533 -8.142 1.00 0.00 C ATOM 349 NE ARG A 23 12.177 -6.845 -8.126 1.00 0.00 N ATOM 350 CZ ARG A 23 13.418 -7.049 -8.590 1.00 0.00 C ATOM 351 NH1 ARG A 23 14.115 -6.029 -9.108 1.00 0.00 N ATOM 352 NH2 ARG A 23 13.960 -8.272 -8.534 1.00 0.00 N ATOM 0 H ARG A 23 11.749 -1.318 -6.586 1.00 0.00 H new ATOM 0 HA ARG A 23 10.498 -2.744 -7.754 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.892 -4.129 -5.105 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.845 -4.880 -6.294 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.529 -3.876 -7.232 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.504 -5.327 -6.249 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.411 -5.678 -8.146 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.743 -4.993 -9.055 1.00 0.00 H new ATOM 0 HE ARG A 23 11.674 -7.643 -7.738 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.701 -5.098 -9.149 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.059 -6.184 -9.461 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.429 -9.048 -8.139 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.904 -8.428 -8.887 1.00 0.00 H new ATOM 363 N ILE A 24 8.427 -1.416 -5.996 1.00 0.00 N ATOM 364 CA ILE A 24 7.034 -1.086 -5.741 1.00 0.00 C ATOM 365 C ILE A 24 6.756 0.340 -6.219 1.00 0.00 C ATOM 366 O ILE A 24 5.797 0.578 -6.951 1.00 0.00 O ATOM 367 CB ILE A 24 6.688 -1.320 -4.269 1.00 0.00 C ATOM 368 CG1 ILE A 24 7.527 -0.420 -3.360 1.00 0.00 C ATOM 369 CG2 ILE A 24 6.830 -2.798 -3.902 1.00 0.00 C ATOM 370 CD1 ILE A 24 6.768 -0.082 -2.074 1.00 0.00 C ATOM 0 H ILE A 24 9.089 -0.671 -5.779 1.00 0.00 H new ATOM 0 HA ILE A 24 6.377 -1.746 -6.307 1.00 0.00 H new ATOM 0 HB ILE A 24 5.644 -1.049 -4.115 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.464 -0.918 -3.113 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.784 0.499 -3.888 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.578 -2.938 -2.851 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.156 -3.392 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.857 -3.119 -4.075 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.386 0.559 -1.445 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.843 0.438 -2.323 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.534 -1.001 -1.537 1.00 0.00 H new ATOM 381 N ILE A 25 7.614 1.253 -5.785 1.00 0.00 N ATOM 382 CA ILE A 25 7.472 2.650 -6.158 1.00 0.00 C ATOM 383 C ILE A 25 8.722 3.100 -6.917 1.00 0.00 C ATOM 384 O ILE A 25 8.653 3.980 -7.773 1.00 0.00 O ATOM 385 CB ILE A 25 7.159 3.505 -4.927 1.00 0.00 C ATOM 386 CG1 ILE A 25 6.756 2.629 -3.740 1.00 0.00 C ATOM 387 CG2 ILE A 25 6.098 4.560 -5.251 1.00 0.00 C ATOM 388 CD1 ILE A 25 5.831 3.390 -2.788 1.00 0.00 C ATOM 0 H ILE A 25 8.409 1.052 -5.179 1.00 0.00 H new ATOM 0 HA ILE A 25 6.625 2.780 -6.831 1.00 0.00 H new ATOM 0 HB ILE A 25 8.065 4.038 -4.639 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.254 1.731 -4.100 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.648 2.303 -3.204 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.893 5.155 -4.361 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.463 5.211 -6.046 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.182 4.067 -5.577 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.559 2.745 -1.952 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.344 4.275 -2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.930 3.693 -3.321 1.00 0.00 H new ATOM 399 N ARG A 26 9.841 2.473 -6.575 1.00 0.00 N ATOM 400 CA ARG A 26 11.105 2.797 -7.213 1.00 0.00 C ATOM 401 C ARG A 26 11.241 4.312 -7.380 1.00 0.00 C ATOM 402 O ARG A 26 12.039 4.781 -8.192 1.00 0.00 O ATOM 403 CB ARG A 26 11.217 2.128 -8.584 1.00 0.00 C ATOM 404 CG ARG A 26 10.315 0.896 -8.670 1.00 0.00 C ATOM 405 CD ARG A 26 11.115 -0.344 -9.074 1.00 0.00 C ATOM 406 NE ARG A 26 11.710 -0.146 -10.413 1.00 0.00 N ATOM 407 CZ ARG A 26 11.071 -0.395 -11.564 1.00 0.00 C ATOM 408 NH1 ARG A 26 9.811 -0.852 -11.545 1.00 0.00 N ATOM 409 NH2 ARG A 26 11.689 -0.187 -12.733 1.00 0.00 N ATOM 0 H ARG A 26 9.897 1.743 -5.865 1.00 0.00 H new ATOM 0 HA ARG A 26 11.905 2.425 -6.573 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.942 2.839 -9.363 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.252 1.839 -8.768 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.835 0.725 -7.707 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.521 1.073 -9.395 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.900 -0.535 -8.342 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.466 -1.220 -9.081 1.00 0.00 H new ATOM 0 HE ARG A 26 12.667 0.202 -10.464 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.339 -1.010 -10.655 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.324 -1.042 -12.421 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.648 0.161 -12.748 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.201 -0.377 -13.609 1.00 0.00 H new ATOM 420 N ILE A 27 10.453 5.037 -6.599 1.00 0.00 N ATOM 421 CA ILE A 27 10.477 6.488 -6.651 1.00 0.00 C ATOM 422 C ILE A 27 10.822 7.038 -5.265 1.00 0.00 C ATOM 423 O ILE A 27 11.767 7.811 -5.117 1.00 0.00 O ATOM 424 CB ILE A 27 9.160 7.026 -7.215 1.00 0.00 C ATOM 425 CG1 ILE A 27 8.918 6.504 -8.632 1.00 0.00 C ATOM 426 CG2 ILE A 27 9.119 8.553 -7.152 1.00 0.00 C ATOM 427 CD1 ILE A 27 7.527 5.874 -8.755 1.00 0.00 C ATOM 0 H ILE A 27 9.794 4.645 -5.926 1.00 0.00 H new ATOM 0 HA ILE A 27 11.254 6.832 -7.334 1.00 0.00 H new ATOM 0 HB ILE A 27 8.345 6.657 -6.592 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.015 7.322 -9.346 1.00 0.00 H new ATOM 0 HG13 ILE A 27 9.679 5.766 -8.887 1.00 0.00 H new ATOM 0 HG21 ILE A 27 8.172 8.909 -7.559 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.213 8.877 -6.116 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.942 8.964 -7.736 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.381 5.511 -9.772 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.442 5.041 -8.057 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.768 6.621 -8.524 1.00 0.00 H new ATOM 438 N ALA A 28 10.037 6.617 -4.284 1.00 0.00 N ATOM 439 CA ALA A 28 10.246 7.057 -2.916 1.00 0.00 C ATOM 440 C ALA A 28 10.026 8.569 -2.833 1.00 0.00 C ATOM 441 O ALA A 28 10.709 9.258 -2.076 1.00 0.00 O ATOM 442 CB ALA A 28 11.647 6.647 -2.457 1.00 0.00 C ATOM 0 H ALA A 28 9.254 5.975 -4.410 1.00 0.00 H new ATOM 0 HA ALA A 28 9.530 6.581 -2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.805 6.977 -1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.744 5.563 -2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.392 7.109 -3.105 1.00 0.00 H new ATOM 448 N GLY A 29 9.068 9.041 -3.618 1.00 0.00 N ATOM 449 CA GLY A 29 8.749 10.456 -3.641 1.00 0.00 C ATOM 450 C GLY A 29 7.967 10.864 -2.391 1.00 0.00 C ATOM 451 O GLY A 29 7.652 12.038 -2.207 1.00 0.00 O ATOM 0 H GLY A 29 8.503 8.466 -4.243 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.668 11.038 -3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.164 10.686 -4.531 1.00 0.00 H new