USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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 GLY N :NH3+ -115:sc= 0.183 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.0253 X(o=-0.025,f=-0.36) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.907 -15.463 4.471 1.00 0.00 N ATOM 2 CA GLY A 1 -1.905 -15.398 3.420 1.00 0.00 C ATOM 3 C GLY A 1 -1.137 -14.102 3.487 1.00 0.00 C ATOM 4 O GLY A 1 -1.457 -13.271 4.323 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.670 -16.232 5.130 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.928 -14.560 4.986 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.841 -15.643 4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.217 -16.238 3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.387 -15.490 2.447 1.00 0.00 H new ATOM 9 N LEU A 2 -0.125 -13.930 2.603 1.00 0.00 N ATOM 10 CA LEU A 2 0.682 -12.709 2.589 1.00 0.00 C ATOM 11 C LEU A 2 0.452 -12.020 1.263 1.00 0.00 C ATOM 12 O LEU A 2 1.408 -11.690 0.578 1.00 0.00 O ATOM 13 CB LEU A 2 2.172 -13.091 2.810 1.00 0.00 C ATOM 14 CG LEU A 2 2.421 -13.921 4.106 1.00 0.00 C ATOM 15 CD1 LEU A 2 3.910 -14.365 4.164 1.00 0.00 C ATOM 16 CD2 LEU A 2 2.061 -13.133 5.395 1.00 0.00 C ATOM 0 H LEU A 2 0.142 -14.620 1.901 1.00 0.00 H new ATOM 0 HA LEU A 2 0.401 -12.022 3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.523 -13.662 1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.769 -12.180 2.852 1.00 0.00 H new ATOM 0 HG LEU A 2 1.767 -14.792 4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.082 -14.945 5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.141 -14.977 3.292 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.552 -13.484 4.170 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.253 -13.757 6.268 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.670 -12.231 5.452 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.007 -12.858 5.371 1.00 0.00 H new ATOM 28 N LYS A 3 -0.836 -11.810 0.901 1.00 0.00 N ATOM 29 CA LYS A 3 -1.174 -11.201 -0.388 1.00 0.00 C ATOM 30 C LYS A 3 -2.394 -10.318 -0.233 1.00 0.00 C ATOM 31 O LYS A 3 -2.305 -9.142 -0.545 1.00 0.00 O ATOM 32 CB LYS A 3 -1.364 -12.302 -1.464 1.00 0.00 C ATOM 33 CG LYS A 3 -1.447 -11.692 -2.891 1.00 0.00 C ATOM 34 CD LYS A 3 -1.618 -12.797 -3.969 1.00 0.00 C ATOM 35 CE LYS A 3 -1.666 -12.234 -5.418 1.00 0.00 C ATOM 36 NZ LYS A 3 -0.386 -11.637 -5.867 1.00 0.00 N ATOM 0 H LYS A 3 -1.640 -12.052 1.480 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.356 -10.565 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.534 -13.007 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.273 -12.865 -1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.285 -10.997 -2.943 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.544 -11.118 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.794 -13.506 -3.888 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.535 -13.351 -3.770 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.942 -13.037 -6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.450 -11.479 -5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.490 -11.283 -6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.130 -10.850 -5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.362 -12.359 -5.840 1.00 0.00 H new ATOM 50 N GLU A 4 -3.541 -10.834 0.270 1.00 0.00 N ATOM 51 CA GLU A 4 -4.627 -9.931 0.644 1.00 0.00 C ATOM 52 C GLU A 4 -4.054 -8.904 1.596 1.00 0.00 C ATOM 53 O GLU A 4 -4.317 -7.725 1.424 1.00 0.00 O ATOM 54 CB GLU A 4 -5.795 -10.653 1.375 1.00 0.00 C ATOM 55 CG GLU A 4 -6.614 -11.583 0.439 1.00 0.00 C ATOM 56 CD GLU A 4 -7.339 -10.780 -0.611 1.00 0.00 C ATOM 57 OE1 GLU A 4 -8.371 -10.144 -0.265 1.00 0.00 O ATOM 58 OE2 GLU A 4 -6.885 -10.776 -1.788 1.00 0.00 O ATOM 0 H GLU A 4 -3.724 -11.827 0.417 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.029 -9.494 -0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.392 -11.241 2.200 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.460 -9.907 1.810 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.949 -12.301 -0.041 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.332 -12.156 1.026 1.00 0.00 H new ATOM 65 N ILE A 5 -3.260 -9.339 2.603 1.00 0.00 N ATOM 66 CA ILE A 5 -2.704 -8.386 3.562 1.00 0.00 C ATOM 67 C ILE A 5 -1.736 -7.485 2.834 1.00 0.00 C ATOM 68 O ILE A 5 -1.865 -6.276 2.944 1.00 0.00 O ATOM 69 CB ILE A 5 -2.001 -9.081 4.773 1.00 0.00 C ATOM 70 CG1 ILE A 5 -3.046 -9.882 5.613 1.00 0.00 C ATOM 71 CG2 ILE A 5 -1.254 -8.035 5.651 1.00 0.00 C ATOM 72 CD1 ILE A 5 -2.418 -10.748 6.739 1.00 0.00 C ATOM 0 H ILE A 5 -3.003 -10.313 2.761 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.527 -7.808 3.983 1.00 0.00 H new ATOM 0 HB ILE A 5 -1.259 -9.783 4.393 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.753 -9.182 6.058 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.615 -10.529 4.945 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.772 -8.540 6.488 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.499 -7.528 5.050 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.967 -7.303 6.031 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.207 -11.273 7.277 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.733 -11.473 6.301 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.873 -10.106 7.431 1.00 0.00 H new ATOM 84 N PHE A 6 -0.743 -8.046 2.106 1.00 0.00 N ATOM 85 CA PHE A 6 0.278 -7.187 1.514 1.00 0.00 C ATOM 86 C PHE A 6 -0.374 -6.246 0.527 1.00 0.00 C ATOM 87 O PHE A 6 -0.299 -5.044 0.721 1.00 0.00 O ATOM 88 CB PHE A 6 1.415 -7.970 0.797 1.00 0.00 C ATOM 89 CG PHE A 6 2.405 -8.720 1.705 1.00 0.00 C ATOM 90 CD1 PHE A 6 2.187 -8.941 3.071 1.00 0.00 C ATOM 91 CD2 PHE A 6 3.588 -9.195 1.126 1.00 0.00 C ATOM 92 CE1 PHE A 6 3.165 -9.558 3.854 1.00 0.00 C ATOM 93 CE2 PHE A 6 4.564 -9.825 1.903 1.00 0.00 C ATOM 94 CZ PHE A 6 4.359 -9.997 3.273 1.00 0.00 C ATOM 0 H PHE A 6 -0.637 -9.044 1.926 1.00 0.00 H new ATOM 0 HA PHE A 6 0.742 -6.642 2.336 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.959 -8.691 0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.979 -7.268 0.183 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.256 -8.632 3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.748 -9.073 0.065 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.999 -9.697 4.912 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.476 -10.178 1.444 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.118 -10.466 3.881 1.00 0.00 H new ATOM 104 N LYS A 7 -1.003 -6.775 -0.546 1.00 0.00 N ATOM 105 CA LYS A 7 -1.458 -5.906 -1.627 1.00 0.00 C ATOM 106 C LYS A 7 -2.454 -4.889 -1.117 1.00 0.00 C ATOM 107 O LYS A 7 -2.309 -3.722 -1.443 1.00 0.00 O ATOM 108 CB LYS A 7 -2.076 -6.707 -2.810 1.00 0.00 C ATOM 109 CG LYS A 7 -2.249 -5.855 -4.103 1.00 0.00 C ATOM 110 CD LYS A 7 -0.918 -5.677 -4.893 1.00 0.00 C ATOM 111 CE LYS A 7 -1.030 -4.655 -6.060 1.00 0.00 C ATOM 112 NZ LYS A 7 -2.046 -5.020 -7.073 1.00 0.00 N ATOM 0 H LYS A 7 -1.197 -7.768 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.576 -5.388 -2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.441 -7.565 -3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.047 -7.098 -2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.988 -6.329 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.641 -4.874 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.137 -5.351 -4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.608 -6.643 -5.293 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.273 -3.674 -5.651 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.059 -4.565 -6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.067 -4.297 -7.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.805 -5.942 -7.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.981 -5.078 -6.621 1.00 0.00 H new ATOM 126 N ALA A 8 -3.473 -5.296 -0.325 1.00 0.00 N ATOM 127 CA ALA A 8 -4.457 -4.318 0.137 1.00 0.00 C ATOM 128 C ALA A 8 -3.793 -3.322 1.059 1.00 0.00 C ATOM 129 O ALA A 8 -3.981 -2.129 0.878 1.00 0.00 O ATOM 130 CB ALA A 8 -5.648 -4.967 0.888 1.00 0.00 C ATOM 0 H ALA A 8 -3.624 -6.254 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.851 -3.828 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.344 -4.191 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.160 -5.664 0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.278 -5.503 1.762 1.00 0.00 H new ATOM 136 N GLY A 9 -3.017 -3.800 2.059 1.00 0.00 N ATOM 137 CA GLY A 9 -2.413 -2.881 3.016 1.00 0.00 C ATOM 138 C GLY A 9 -1.557 -1.869 2.300 1.00 0.00 C ATOM 139 O GLY A 9 -1.850 -0.685 2.369 1.00 0.00 O ATOM 0 H GLY A 9 -2.806 -4.786 2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.192 -2.372 3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.808 -3.437 3.733 1.00 0.00 H new ATOM 143 N LEU A 10 -0.493 -2.322 1.600 1.00 0.00 N ATOM 144 CA LEU A 10 0.373 -1.369 0.910 1.00 0.00 C ATOM 145 C LEU A 10 -0.420 -0.611 -0.126 1.00 0.00 C ATOM 146 O LEU A 10 -0.102 0.544 -0.343 1.00 0.00 O ATOM 147 CB LEU A 10 1.655 -2.021 0.311 1.00 0.00 C ATOM 148 CG LEU A 10 1.423 -2.874 -0.975 1.00 0.00 C ATOM 149 CD1 LEU A 10 1.548 -2.031 -2.277 1.00 0.00 C ATOM 150 CD2 LEU A 10 2.430 -4.055 -1.040 1.00 0.00 C ATOM 0 H LEU A 10 -0.229 -3.303 1.505 1.00 0.00 H new ATOM 0 HA LEU A 10 0.740 -0.662 1.654 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.372 -1.233 0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.111 -2.655 1.072 1.00 0.00 H new ATOM 0 HG LEU A 10 0.404 -3.255 -0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.378 -2.671 -3.143 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.807 -1.232 -2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.547 -1.599 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.251 -4.637 -1.944 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.448 -3.665 -1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.299 -4.693 -0.166 1.00 0.00 H new ATOM 162 N GLY A 11 -1.442 -1.208 -0.779 1.00 0.00 N ATOM 163 CA GLY A 11 -2.171 -0.480 -1.814 1.00 0.00 C ATOM 164 C GLY A 11 -2.799 0.772 -1.255 1.00 0.00 C ATOM 165 O GLY A 11 -2.658 1.833 -1.845 1.00 0.00 O ATOM 0 H GLY A 11 -1.765 -2.160 -0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.493 -0.219 -2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.944 -1.121 -2.238 1.00 0.00 H new ATOM 169 N SER A 12 -3.510 0.659 -0.113 1.00 0.00 N ATOM 170 CA SER A 12 -4.144 1.840 0.468 1.00 0.00 C ATOM 171 C SER A 12 -3.101 2.761 1.057 1.00 0.00 C ATOM 172 O SER A 12 -3.159 3.957 0.819 1.00 0.00 O ATOM 173 CB SER A 12 -5.146 1.450 1.585 1.00 0.00 C ATOM 174 OG SER A 12 -5.757 2.645 2.102 1.00 0.00 O ATOM 0 H SER A 12 -3.651 -0.210 0.403 1.00 0.00 H new ATOM 0 HA SER A 12 -4.682 2.347 -0.333 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.908 0.778 1.190 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.631 0.915 2.383 1.00 0.00 H new ATOM 0 HG SER A 12 -6.394 2.408 2.808 1.00 0.00 H new ATOM 180 N LEU A 13 -2.146 2.217 1.845 1.00 0.00 N ATOM 181 CA LEU A 13 -1.202 3.080 2.550 1.00 0.00 C ATOM 182 C LEU A 13 -0.296 3.785 1.567 1.00 0.00 C ATOM 183 O LEU A 13 -0.135 4.988 1.693 1.00 0.00 O ATOM 184 CB LEU A 13 -0.328 2.295 3.568 1.00 0.00 C ATOM 185 CG LEU A 13 -1.119 1.658 4.753 1.00 0.00 C ATOM 186 CD1 LEU A 13 -0.182 0.705 5.548 1.00 0.00 C ATOM 187 CD2 LEU A 13 -1.713 2.725 5.716 1.00 0.00 C ATOM 0 H LEU A 13 -2.019 1.217 1.999 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.797 3.807 3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.203 1.505 3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.427 2.969 3.974 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.955 1.104 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.734 0.260 6.376 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.180 -0.083 4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.665 1.269 5.938 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.253 2.228 6.522 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.906 3.325 6.136 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.397 3.371 5.166 1.00 0.00 H new ATOM 199 N VAL A 14 0.311 3.069 0.592 1.00 0.00 N ATOM 200 CA VAL A 14 1.250 3.727 -0.315 1.00 0.00 C ATOM 201 C VAL A 14 0.603 4.943 -0.928 1.00 0.00 C ATOM 202 O VAL A 14 1.286 5.941 -1.086 1.00 0.00 O ATOM 203 CB VAL A 14 1.832 2.803 -1.432 1.00 0.00 C ATOM 204 CG1 VAL A 14 0.814 2.514 -2.571 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.116 3.422 -2.054 1.00 0.00 C ATOM 0 H VAL A 14 0.169 2.073 0.424 1.00 0.00 H new ATOM 0 HA VAL A 14 2.104 4.014 0.298 1.00 0.00 H new ATOM 0 HB VAL A 14 2.069 1.859 -0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.276 1.867 -3.317 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.065 2.020 -2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.516 3.452 -3.039 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.501 2.759 -2.829 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.877 4.391 -2.492 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.871 3.550 -1.278 1.00 0.00 H new ATOM 215 N LYS A 15 -0.705 4.898 -1.275 1.00 0.00 N ATOM 216 CA LYS A 15 -1.312 6.076 -1.882 1.00 0.00 C ATOM 217 C LYS A 15 -1.226 7.214 -0.893 1.00 0.00 C ATOM 218 O LYS A 15 -0.658 8.238 -1.233 1.00 0.00 O ATOM 219 CB LYS A 15 -2.786 5.854 -2.321 1.00 0.00 C ATOM 220 CG LYS A 15 -3.357 7.119 -3.024 1.00 0.00 C ATOM 221 CD LYS A 15 -4.810 6.939 -3.550 1.00 0.00 C ATOM 222 CE LYS A 15 -5.866 6.815 -2.416 1.00 0.00 C ATOM 223 NZ LYS A 15 -7.243 6.810 -2.961 1.00 0.00 N ATOM 0 H LYS A 15 -1.323 4.096 -1.149 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.762 6.305 -2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.843 5.001 -2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.395 5.611 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.334 7.954 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.708 7.384 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.067 7.788 -4.184 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.854 6.048 -4.176 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.692 5.898 -1.853 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.752 7.644 -1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.925 6.726 -2.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.415 7.696 -3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.357 6.004 -3.608 1.00 0.00 H new ATOM 237 N GLY A 16 -1.776 7.066 0.333 1.00 0.00 N ATOM 238 CA GLY A 16 -1.778 8.192 1.264 1.00 0.00 C ATOM 239 C GLY A 16 -0.385 8.639 1.638 1.00 0.00 C ATOM 240 O GLY A 16 -0.170 9.832 1.788 1.00 0.00 O ATOM 0 H GLY A 16 -2.206 6.209 0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.316 9.028 0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.320 7.911 2.167 1.00 0.00 H new ATOM 244 N ILE A 17 0.569 7.698 1.816 1.00 0.00 N ATOM 245 CA ILE A 17 1.908 8.079 2.259 1.00 0.00 C ATOM 246 C ILE A 17 2.613 8.725 1.088 1.00 0.00 C ATOM 247 O ILE A 17 3.019 9.873 1.193 1.00 0.00 O ATOM 248 CB ILE A 17 2.709 6.867 2.837 1.00 0.00 C ATOM 249 CG1 ILE A 17 2.003 6.315 4.116 1.00 0.00 C ATOM 250 CG2 ILE A 17 4.181 7.275 3.129 1.00 0.00 C ATOM 251 CD1 ILE A 17 2.625 5.000 4.659 1.00 0.00 C ATOM 0 H ILE A 17 0.433 6.699 1.662 1.00 0.00 H new ATOM 0 HA ILE A 17 1.836 8.788 3.084 1.00 0.00 H new ATOM 0 HB ILE A 17 2.730 6.069 2.094 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.043 7.074 4.897 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.950 6.142 3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.723 6.419 3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.657 7.605 2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.196 8.087 3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.081 4.680 5.547 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.561 4.225 3.895 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.670 5.171 4.916 1.00 0.00 H new ATOM 263 N ALA A 18 2.776 7.994 -0.037 1.00 0.00 N ATOM 264 CA ALA A 18 3.515 8.548 -1.168 1.00 0.00 C ATOM 265 C ALA A 18 2.836 9.778 -1.723 1.00 0.00 C ATOM 266 O ALA A 18 3.548 10.619 -2.244 1.00 0.00 O ATOM 267 CB ALA A 18 3.686 7.517 -2.312 1.00 0.00 C ATOM 0 H ALA A 18 2.415 7.050 -0.175 1.00 0.00 H new ATOM 0 HA ALA A 18 4.499 8.816 -0.783 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.241 7.972 -3.132 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.232 6.650 -1.941 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.705 7.203 -2.668 1.00 0.00 H new ATOM 273 N ALA A 19 1.492 9.919 -1.637 1.00 0.00 N ATOM 274 CA ALA A 19 0.839 11.103 -2.198 1.00 0.00 C ATOM 275 C ALA A 19 1.605 12.361 -1.863 1.00 0.00 C ATOM 276 O ALA A 19 1.789 13.189 -2.741 1.00 0.00 O ATOM 277 CB ALA A 19 -0.606 11.298 -1.666 1.00 0.00 C ATOM 0 H ALA A 19 0.864 9.246 -1.197 1.00 0.00 H new ATOM 0 HA ALA A 19 0.814 10.933 -3.274 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.042 12.190 -2.115 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.210 10.429 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.582 11.412 -0.582 1.00 0.00 H new ATOM 283 N HIS A 20 2.063 12.530 -0.602 1.00 0.00 N ATOM 284 CA HIS A 20 2.765 13.766 -0.262 1.00 0.00 C ATOM 285 C HIS A 20 3.979 13.898 -1.156 1.00 0.00 C ATOM 286 O HIS A 20 4.174 14.957 -1.732 1.00 0.00 O ATOM 287 CB HIS A 20 3.181 13.838 1.234 1.00 0.00 C ATOM 288 CG HIS A 20 3.352 15.271 1.679 1.00 0.00 C ATOM 289 ND1 HIS A 20 4.182 16.130 1.128 1.00 0.00 N ATOM 290 CD2 HIS A 20 2.679 15.866 2.686 1.00 0.00 C ATOM 291 CE1 HIS A 20 4.084 17.277 1.724 1.00 0.00 C ATOM 292 NE2 HIS A 20 3.229 17.195 2.640 1.00 0.00 N ATOM 0 H HIS A 20 1.962 11.856 0.157 1.00 0.00 H new ATOM 0 HA HIS A 20 2.078 14.596 -0.424 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.425 13.350 1.849 1.00 0.00 H new ATOM 0 HB3 HIS A 20 4.113 13.293 1.383 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.930 15.456 3.347 1.00 0.00 H new ATOM 0 HE1 HIS A 20 4.648 18.163 1.473 1.00 0.00 H new ATOM 0 HE2 HIS A 20 2.963 17.959 3.261 1.00 0.00 H new ATOM 300 N VAL A 21 4.801 12.829 -1.282 1.00 0.00 N ATOM 301 CA VAL A 21 5.988 12.904 -2.133 1.00 0.00 C ATOM 302 C VAL A 21 5.563 12.769 -3.581 1.00 0.00 C ATOM 303 O VAL A 21 5.644 13.748 -4.307 1.00 0.00 O ATOM 304 CB VAL A 21 7.072 11.860 -1.719 1.00 0.00 C ATOM 305 CG1 VAL A 21 8.256 11.848 -2.725 1.00 0.00 C ATOM 306 CG2 VAL A 21 7.593 12.157 -0.285 1.00 0.00 C ATOM 0 H VAL A 21 4.661 11.933 -0.815 1.00 0.00 H new ATOM 0 HA VAL A 21 6.465 13.875 -2.003 1.00 0.00 H new ATOM 0 HB VAL A 21 6.606 10.875 -1.730 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.994 11.111 -2.409 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.887 11.590 -3.718 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.718 12.835 -2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.348 11.420 -0.012 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.033 13.154 -0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.764 12.106 0.421 1.00 0.00 H new ATOM 316 N ALA A 22 5.110 11.574 -4.026 1.00 0.00 N ATOM 317 CA ALA A 22 4.699 11.394 -5.418 1.00 0.00 C ATOM 318 C ALA A 22 3.268 11.860 -5.571 1.00 0.00 C ATOM 319 O ALA A 22 2.379 11.036 -5.716 1.00 0.00 O ATOM 320 CB ALA A 22 4.861 9.910 -5.844 1.00 0.00 C ATOM 0 H ALA A 22 5.024 10.740 -3.445 1.00 0.00 H new ATOM 0 HA ALA A 22 5.335 11.990 -6.072 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.551 9.794 -6.882 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.905 9.614 -5.742 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.241 9.279 -5.207 1.00 0.00 H new ATOM 326 N SER A 23 3.025 13.191 -5.548 1.00 0.00 N ATOM 327 CA SER A 23 1.671 13.689 -5.774 1.00 0.00 C ATOM 328 C SER A 23 1.346 13.511 -7.234 1.00 0.00 C ATOM 329 O SER A 23 0.502 12.710 -7.600 1.00 0.00 O ATOM 330 CB SER A 23 1.565 15.191 -5.413 1.00 0.00 C ATOM 331 OG SER A 23 2.520 15.918 -6.203 1.00 0.00 O ATOM 0 H SER A 23 3.730 13.909 -5.380 1.00 0.00 H new ATOM 0 HA SER A 23 0.974 13.136 -5.144 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.557 15.557 -5.606 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.760 15.340 -4.351 1.00 0.00 H new ATOM 0 HG SER A 23 2.464 16.872 -5.987 1.00 0.00 H new TER 337 SER A 23