USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 179:sc= -0.707 (180deg=-0.707) USER MOD Single : A 8 SER OG : rot 180:sc= 0.00677 USER MOD Single : A 21 THR OG1 : rot 84:sc= 0.171 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -23.739 0.929 -0.963 1.00 0.00 N ATOM 2 CA MET A 1 -23.523 -0.470 -0.479 1.00 0.00 C ATOM 3 C MET A 1 -22.395 -1.126 -1.287 1.00 0.00 C ATOM 4 O MET A 1 -22.636 -1.835 -2.249 1.00 0.00 O ATOM 5 CB MET A 1 -24.860 -1.199 -0.691 1.00 0.00 C ATOM 6 CG MET A 1 -25.689 -1.155 0.595 1.00 0.00 C ATOM 7 SD MET A 1 -27.337 -1.832 0.273 1.00 0.00 S ATOM 8 CE MET A 1 -26.964 -3.563 0.647 1.00 0.00 C ATOM 0 H1 MET A 1 -24.504 1.372 -0.414 1.00 0.00 H new ATOM 0 H2 MET A 1 -22.864 1.477 -0.842 1.00 0.00 H new ATOM 0 H3 MET A 1 -24.000 0.912 -1.970 1.00 0.00 H new ATOM 0 HA MET A 1 -23.227 -0.506 0.569 1.00 0.00 H new ATOM 0 HB2 MET A 1 -25.413 -0.732 -1.506 1.00 0.00 H new ATOM 0 HB3 MET A 1 -24.678 -2.234 -0.981 1.00 0.00 H new ATOM 0 HG2 MET A 1 -25.195 -1.729 1.379 1.00 0.00 H new ATOM 0 HG3 MET A 1 -25.769 -0.129 0.954 1.00 0.00 H new ATOM 0 HE1 MET A 1 -27.861 -4.166 0.509 1.00 0.00 H new ATOM 0 HE2 MET A 1 -26.181 -3.919 -0.022 1.00 0.00 H new ATOM 0 HE3 MET A 1 -26.625 -3.647 1.680 1.00 0.00 H new ATOM 20 N ASP A 2 -21.166 -0.885 -0.901 1.00 0.00 N ATOM 21 CA ASP A 2 -20.006 -1.480 -1.635 1.00 0.00 C ATOM 22 C ASP A 2 -19.519 -2.752 -0.933 1.00 0.00 C ATOM 23 O ASP A 2 -19.352 -2.783 0.274 1.00 0.00 O ATOM 24 CB ASP A 2 -18.919 -0.399 -1.629 1.00 0.00 C ATOM 25 CG ASP A 2 -19.318 0.737 -2.577 1.00 0.00 C ATOM 26 OD1 ASP A 2 -20.038 1.622 -2.139 1.00 0.00 O ATOM 27 OD2 ASP A 2 -18.901 0.703 -3.723 1.00 0.00 O ATOM 0 H ASP A 2 -20.915 -0.299 -0.105 1.00 0.00 H new ATOM 0 HA ASP A 2 -20.274 -1.771 -2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -18.782 -0.012 -0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -17.965 -0.826 -1.939 1.00 0.00 H new ATOM 32 N ARG A 3 -19.293 -3.798 -1.693 1.00 0.00 N ATOM 33 CA ARG A 3 -18.812 -5.098 -1.121 1.00 0.00 C ATOM 34 C ARG A 3 -18.205 -5.950 -2.248 1.00 0.00 C ATOM 35 O ARG A 3 -18.581 -7.089 -2.464 1.00 0.00 O ATOM 36 CB ARG A 3 -20.054 -5.767 -0.513 1.00 0.00 C ATOM 37 CG ARG A 3 -19.622 -6.874 0.454 1.00 0.00 C ATOM 38 CD ARG A 3 -20.432 -6.780 1.753 1.00 0.00 C ATOM 39 NE ARG A 3 -21.602 -7.692 1.568 1.00 0.00 N ATOM 40 CZ ARG A 3 -22.719 -7.461 2.208 1.00 0.00 C ATOM 41 NH1 ARG A 3 -22.750 -7.548 3.515 1.00 0.00 N ATOM 42 NH2 ARG A 3 -23.804 -7.149 1.543 1.00 0.00 N ATOM 0 H ARG A 3 -19.424 -3.806 -2.705 1.00 0.00 H new ATOM 0 HA ARG A 3 -18.038 -4.969 -0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -20.657 -5.027 0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -20.678 -6.184 -1.303 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -19.771 -7.850 -0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -18.558 -6.783 0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -19.832 -7.082 2.611 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -20.759 -5.757 1.937 1.00 0.00 H new ATOM 0 HE ARG A 3 -21.529 -8.494 0.943 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -21.905 -7.795 4.030 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -23.619 -7.369 4.018 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -23.778 -7.086 0.525 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -24.675 -6.969 2.043 1.00 0.00 H new ATOM 56 N GLU A 4 -17.269 -5.380 -2.963 1.00 0.00 N ATOM 57 CA GLU A 4 -16.598 -6.094 -4.096 1.00 0.00 C ATOM 58 C GLU A 4 -15.078 -6.219 -3.870 1.00 0.00 C ATOM 59 O GLU A 4 -14.424 -7.002 -4.536 1.00 0.00 O ATOM 60 CB GLU A 4 -16.926 -5.263 -5.353 1.00 0.00 C ATOM 61 CG GLU A 4 -16.299 -3.857 -5.295 1.00 0.00 C ATOM 62 CD GLU A 4 -17.236 -2.882 -4.569 1.00 0.00 C ATOM 63 OE1 GLU A 4 -18.255 -2.521 -5.137 1.00 0.00 O ATOM 64 OE2 GLU A 4 -16.917 -2.516 -3.449 1.00 0.00 O ATOM 0 H GLU A 4 -16.933 -4.430 -2.807 1.00 0.00 H new ATOM 0 HA GLU A 4 -16.955 -7.119 -4.192 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -16.563 -5.786 -6.238 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -18.007 -5.174 -5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.340 -3.901 -4.780 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.102 -3.498 -6.305 1.00 0.00 H new ATOM 71 N MET A 5 -14.515 -5.466 -2.946 1.00 0.00 N ATOM 72 CA MET A 5 -13.044 -5.543 -2.677 1.00 0.00 C ATOM 73 C MET A 5 -12.786 -5.643 -1.165 1.00 0.00 C ATOM 74 O MET A 5 -12.163 -6.582 -0.711 1.00 0.00 O ATOM 75 CB MET A 5 -12.454 -4.242 -3.236 1.00 0.00 C ATOM 76 CG MET A 5 -12.365 -4.320 -4.763 1.00 0.00 C ATOM 77 SD MET A 5 -11.764 -2.741 -5.416 1.00 0.00 S ATOM 78 CE MET A 5 -13.294 -1.799 -5.201 1.00 0.00 C ATOM 0 H MET A 5 -15.020 -4.797 -2.364 1.00 0.00 H new ATOM 0 HA MET A 5 -12.592 -6.421 -3.139 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.075 -3.396 -2.943 1.00 0.00 H new ATOM 0 HB3 MET A 5 -11.464 -4.072 -2.814 1.00 0.00 H new ATOM 0 HG2 MET A 5 -11.694 -5.127 -5.058 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.344 -4.550 -5.183 1.00 0.00 H new ATOM 0 HE1 MET A 5 -13.138 -0.772 -5.531 1.00 0.00 H new ATOM 0 HE2 MET A 5 -14.088 -2.254 -5.793 1.00 0.00 H new ATOM 0 HE3 MET A 5 -13.579 -1.803 -4.149 1.00 0.00 H new ATOM 88 N ALA A 6 -13.262 -4.677 -0.395 1.00 0.00 N ATOM 89 CA ALA A 6 -13.063 -4.670 1.095 1.00 0.00 C ATOM 90 C ALA A 6 -11.566 -4.762 1.458 1.00 0.00 C ATOM 91 O ALA A 6 -11.197 -5.369 2.448 1.00 0.00 O ATOM 92 CB ALA A 6 -13.840 -5.880 1.630 1.00 0.00 C ATOM 0 H ALA A 6 -13.790 -3.880 -0.749 1.00 0.00 H new ATOM 0 HA ALA A 6 -13.424 -3.742 1.538 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.734 -5.930 2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.894 -5.778 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.444 -6.793 1.184 1.00 0.00 H new ATOM 98 N ALA A 7 -10.706 -4.163 0.665 1.00 0.00 N ATOM 99 CA ALA A 7 -9.233 -4.206 0.946 1.00 0.00 C ATOM 100 C ALA A 7 -8.578 -2.845 0.659 1.00 0.00 C ATOM 101 O ALA A 7 -7.773 -2.369 1.444 1.00 0.00 O ATOM 102 CB ALA A 7 -8.681 -5.285 0.010 1.00 0.00 C ATOM 0 H ALA A 7 -10.965 -3.641 -0.173 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.025 -4.428 1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.605 -5.377 0.156 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.160 -6.239 0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.885 -5.008 -1.024 1.00 0.00 H new ATOM 108 N SER A 8 -8.914 -2.225 -0.455 1.00 0.00 N ATOM 109 CA SER A 8 -8.325 -0.895 -0.818 1.00 0.00 C ATOM 110 C SER A 8 -8.859 0.198 0.121 1.00 0.00 C ATOM 111 O SER A 8 -9.836 0.865 -0.169 1.00 0.00 O ATOM 112 CB SER A 8 -8.743 -0.626 -2.272 1.00 0.00 C ATOM 113 OG SER A 8 -8.560 -1.805 -3.050 1.00 0.00 O ATOM 0 H SER A 8 -9.580 -2.592 -1.134 1.00 0.00 H new ATOM 0 HA SER A 8 -7.240 -0.894 -0.718 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.786 -0.313 -2.309 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.151 0.190 -2.686 1.00 0.00 H new ATOM 0 HG SER A 8 -8.829 -1.631 -3.976 1.00 0.00 H new ATOM 119 N ALA A 9 -8.208 0.370 1.250 1.00 0.00 N ATOM 120 CA ALA A 9 -8.619 1.400 2.258 1.00 0.00 C ATOM 121 C ALA A 9 -7.595 1.417 3.403 1.00 0.00 C ATOM 122 O ALA A 9 -6.922 2.406 3.620 1.00 0.00 O ATOM 123 CB ALA A 9 -10.004 0.973 2.769 1.00 0.00 C ATOM 0 H ALA A 9 -7.389 -0.175 1.520 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.661 2.403 1.832 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.355 1.691 3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.705 0.940 1.935 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.935 -0.015 3.225 1.00 0.00 H new ATOM 129 N GLY A 10 -7.478 0.324 4.121 1.00 0.00 N ATOM 130 CA GLY A 10 -6.506 0.236 5.254 1.00 0.00 C ATOM 131 C GLY A 10 -5.538 -0.923 4.999 1.00 0.00 C ATOM 132 O GLY A 10 -4.334 -0.751 5.057 1.00 0.00 O ATOM 0 H GLY A 10 -8.025 -0.523 3.966 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.955 1.172 5.349 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.037 0.082 6.193 1.00 0.00 H new ATOM 136 N GLY A 11 -6.060 -2.097 4.712 1.00 0.00 N ATOM 137 CA GLY A 11 -5.199 -3.294 4.442 1.00 0.00 C ATOM 138 C GLY A 11 -4.275 -3.025 3.248 1.00 0.00 C ATOM 139 O GLY A 11 -3.089 -3.282 3.321 1.00 0.00 O ATOM 0 H GLY A 11 -7.062 -2.276 4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.605 -3.530 5.325 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.825 -4.163 4.238 1.00 0.00 H new ATOM 143 N ALA A 12 -4.807 -2.509 2.159 1.00 0.00 N ATOM 144 CA ALA A 12 -3.957 -2.215 0.955 1.00 0.00 C ATOM 145 C ALA A 12 -2.904 -1.153 1.308 1.00 0.00 C ATOM 146 O ALA A 12 -1.747 -1.279 0.945 1.00 0.00 O ATOM 147 CB ALA A 12 -4.914 -1.691 -0.119 1.00 0.00 C ATOM 0 H ALA A 12 -5.795 -2.279 2.053 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.423 -3.100 0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.353 -1.458 -1.024 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.663 -2.451 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.409 -0.790 0.243 1.00 0.00 H new ATOM 153 N VAL A 13 -3.301 -0.119 2.023 1.00 0.00 N ATOM 154 CA VAL A 13 -2.336 0.959 2.423 1.00 0.00 C ATOM 155 C VAL A 13 -1.200 0.339 3.258 1.00 0.00 C ATOM 156 O VAL A 13 -0.056 0.740 3.144 1.00 0.00 O ATOM 157 CB VAL A 13 -3.160 1.973 3.239 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.239 2.948 3.981 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.063 2.772 2.296 1.00 0.00 C ATOM 0 H VAL A 13 -4.258 0.023 2.347 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.869 1.449 1.569 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.759 1.424 3.965 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.841 3.655 4.551 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.592 2.392 4.660 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.627 3.491 3.260 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.647 3.490 2.872 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.450 3.304 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.737 2.092 1.775 1.00 0.00 H new ATOM 169 N PHE A 14 -1.512 -0.639 4.082 1.00 0.00 N ATOM 170 CA PHE A 14 -0.463 -1.303 4.919 1.00 0.00 C ATOM 171 C PHE A 14 0.433 -2.191 4.036 1.00 0.00 C ATOM 172 O PHE A 14 1.623 -2.289 4.273 1.00 0.00 O ATOM 173 CB PHE A 14 -1.221 -2.143 5.952 1.00 0.00 C ATOM 174 CG PHE A 14 -0.356 -2.329 7.177 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.526 -3.414 7.251 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.433 -1.417 8.237 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.330 -3.587 8.382 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.372 -1.590 9.369 1.00 0.00 C ATOM 179 CZ PHE A 14 1.253 -2.675 9.442 1.00 0.00 C ATOM 0 H PHE A 14 -2.455 -1.006 4.209 1.00 0.00 H new ATOM 0 HA PHE A 14 0.189 -0.578 5.406 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.155 -1.650 6.224 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.483 -3.112 5.528 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.585 -4.118 6.434 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.113 -0.580 8.181 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.010 -4.424 8.438 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.313 -0.886 10.186 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.873 -2.809 10.316 1.00 0.00 H new ATOM 189 N VAL A 15 -0.126 -2.828 3.023 1.00 0.00 N ATOM 190 CA VAL A 15 0.692 -3.704 2.115 1.00 0.00 C ATOM 191 C VAL A 15 1.797 -2.852 1.464 1.00 0.00 C ATOM 192 O VAL A 15 2.950 -3.245 1.432 1.00 0.00 O ATOM 193 CB VAL A 15 -0.289 -4.258 1.065 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.473 -4.995 -0.043 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.261 -5.240 1.731 1.00 0.00 C ATOM 0 H VAL A 15 -1.117 -2.777 2.788 1.00 0.00 H new ATOM 0 HA VAL A 15 1.181 -4.523 2.643 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.839 -3.422 0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.235 -5.380 -0.777 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.162 -4.306 -0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.034 -5.823 0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.953 -5.629 0.984 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.700 -6.065 2.171 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.821 -4.725 2.511 1.00 0.00 H new ATOM 205 N GLY A 16 1.445 -1.685 0.963 1.00 0.00 N ATOM 206 CA GLY A 16 2.459 -0.786 0.327 1.00 0.00 C ATOM 207 C GLY A 16 3.478 -0.354 1.392 1.00 0.00 C ATOM 208 O GLY A 16 4.654 -0.230 1.111 1.00 0.00 O ATOM 0 H GLY A 16 0.493 -1.319 0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.963 -1.304 -0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.970 0.088 -0.104 1.00 0.00 H new ATOM 212 N LEU A 17 3.022 -0.137 2.611 1.00 0.00 N ATOM 213 CA LEU A 17 3.935 0.277 3.727 1.00 0.00 C ATOM 214 C LEU A 17 4.962 -0.834 4.002 1.00 0.00 C ATOM 215 O LEU A 17 6.131 -0.562 4.209 1.00 0.00 O ATOM 216 CB LEU A 17 3.015 0.483 4.940 1.00 0.00 C ATOM 217 CG LEU A 17 3.769 1.196 6.068 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.813 2.701 5.791 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.046 0.946 7.394 1.00 0.00 C ATOM 0 H LEU A 17 2.042 -0.232 2.879 1.00 0.00 H new ATOM 0 HA LEU A 17 4.499 1.180 3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.144 1.070 4.648 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.646 -0.480 5.293 1.00 0.00 H new ATOM 0 HG LEU A 17 4.787 0.810 6.123 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.350 3.203 6.596 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.324 2.882 4.845 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.797 3.090 5.735 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.579 1.451 8.200 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.029 1.333 7.333 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.015 -0.125 7.595 1.00 0.00 H new ATOM 231 N VAL A 18 4.526 -2.079 3.997 1.00 0.00 N ATOM 232 CA VAL A 18 5.464 -3.227 4.247 1.00 0.00 C ATOM 233 C VAL A 18 6.548 -3.253 3.154 1.00 0.00 C ATOM 234 O VAL A 18 7.707 -3.486 3.442 1.00 0.00 O ATOM 235 CB VAL A 18 4.591 -4.496 4.212 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.470 -5.753 4.169 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.714 -4.549 5.467 1.00 0.00 C ATOM 0 H VAL A 18 3.557 -2.348 3.830 1.00 0.00 H new ATOM 0 HA VAL A 18 5.981 -3.145 5.203 1.00 0.00 H new ATOM 0 HB VAL A 18 3.968 -4.463 3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.836 -6.639 4.145 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.095 -5.729 3.277 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.104 -5.784 5.055 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.097 -5.447 5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.348 -4.569 6.353 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.072 -3.668 5.500 1.00 0.00 H new ATOM 247 N LEU A 19 6.179 -3.006 1.915 1.00 0.00 N ATOM 248 CA LEU A 19 7.187 -3.004 0.803 1.00 0.00 C ATOM 249 C LEU A 19 8.174 -1.840 0.994 1.00 0.00 C ATOM 250 O LEU A 19 9.351 -1.982 0.724 1.00 0.00 O ATOM 251 CB LEU A 19 6.392 -2.838 -0.503 1.00 0.00 C ATOM 252 CG LEU A 19 6.918 -3.792 -1.589 1.00 0.00 C ATOM 253 CD1 LEU A 19 8.421 -3.583 -1.809 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.662 -5.246 -1.176 1.00 0.00 C ATOM 0 H LEU A 19 5.221 -2.806 1.627 1.00 0.00 H new ATOM 0 HA LEU A 19 7.770 -3.925 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.336 -3.037 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.467 -1.808 -0.851 1.00 0.00 H new ATOM 0 HG LEU A 19 6.391 -3.577 -2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.774 -4.267 -2.581 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.603 -2.555 -2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.955 -3.778 -0.879 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.037 -5.916 -1.950 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.175 -5.453 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.591 -5.404 -1.047 1.00 0.00 H new ATOM 266 N LEU A 20 7.706 -0.701 1.465 1.00 0.00 N ATOM 267 CA LEU A 20 8.619 0.470 1.687 1.00 0.00 C ATOM 268 C LEU A 20 9.679 0.104 2.739 1.00 0.00 C ATOM 269 O LEU A 20 10.841 0.439 2.595 1.00 0.00 O ATOM 270 CB LEU A 20 7.725 1.612 2.189 1.00 0.00 C ATOM 271 CG LEU A 20 8.443 2.955 2.004 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.412 4.067 1.803 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.287 3.266 3.246 1.00 0.00 C ATOM 0 H LEU A 20 6.729 -0.534 1.705 1.00 0.00 H new ATOM 0 HA LEU A 20 9.147 0.758 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.782 1.615 1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.483 1.461 3.241 1.00 0.00 H new ATOM 0 HG LEU A 20 9.091 2.896 1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.925 5.020 1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.813 3.852 0.918 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.762 4.122 2.676 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.795 4.221 3.111 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.640 3.320 4.121 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.027 2.478 3.390 1.00 0.00 H new ATOM 285 N THR A 21 9.283 -0.586 3.784 1.00 0.00 N ATOM 286 CA THR A 21 10.256 -0.993 4.853 1.00 0.00 C ATOM 287 C THR A 21 11.140 -2.160 4.365 1.00 0.00 C ATOM 288 O THR A 21 12.221 -2.369 4.880 1.00 0.00 O ATOM 289 CB THR A 21 9.395 -1.427 6.051 1.00 0.00 C ATOM 290 OG1 THR A 21 8.432 -0.419 6.334 1.00 0.00 O ATOM 291 CG2 THR A 21 10.276 -1.639 7.285 1.00 0.00 C ATOM 0 H THR A 21 8.322 -0.887 3.944 1.00 0.00 H new ATOM 0 HA THR A 21 10.930 -0.178 5.117 1.00 0.00 H new ATOM 0 HB THR A 21 8.892 -2.362 5.803 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.652 -0.539 5.753 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.655 -1.946 8.127 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.014 -2.414 7.077 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.787 -0.708 7.531 1.00 0.00 H new ATOM 299 N LEU A 22 10.684 -2.911 3.381 1.00 0.00 N ATOM 300 CA LEU A 22 11.475 -4.067 2.841 1.00 0.00 C ATOM 301 C LEU A 22 12.855 -3.613 2.342 1.00 0.00 C ATOM 302 O LEU A 22 13.850 -4.229 2.668 1.00 0.00 O ATOM 303 CB LEU A 22 10.637 -4.625 1.682 1.00 0.00 C ATOM 304 CG LEU A 22 10.969 -6.103 1.452 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.739 -6.822 0.891 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.123 -6.219 0.452 1.00 0.00 C ATOM 0 H LEU A 22 9.783 -2.767 2.925 1.00 0.00 H new ATOM 0 HA LEU A 22 11.661 -4.817 3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.576 -4.514 1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.834 -4.055 0.774 1.00 0.00 H new ATOM 0 HG LEU A 22 11.259 -6.560 2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.975 -7.873 0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.915 -6.741 1.600 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.450 -6.364 -0.055 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.359 -7.271 0.289 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.832 -5.761 -0.494 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.000 -5.708 0.848 1.00 0.00 H new ATOM 318 N SER A 23 12.909 -2.546 1.563 1.00 0.00 N ATOM 319 CA SER A 23 14.206 -2.015 1.018 1.00 0.00 C ATOM 320 C SER A 23 14.872 -3.036 0.072 1.00 0.00 C ATOM 321 O SER A 23 15.432 -4.021 0.520 1.00 0.00 O ATOM 322 CB SER A 23 15.099 -1.716 2.231 1.00 0.00 C ATOM 323 OG SER A 23 15.456 -0.339 2.219 1.00 0.00 O ATOM 0 H SER A 23 12.088 -2.012 1.278 1.00 0.00 H new ATOM 0 HA SER A 23 14.041 -1.115 0.426 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.573 -1.960 3.154 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.994 -2.337 2.201 1.00 0.00 H new ATOM 0 HG SER A 23 16.025 -0.142 2.992 1.00 0.00 H new ATOM 329 N PRO A 24 14.795 -2.775 -1.219 1.00 0.00 N ATOM 330 CA PRO A 24 15.404 -3.694 -2.227 1.00 0.00 C ATOM 331 C PRO A 24 16.937 -3.696 -2.114 1.00 0.00 C ATOM 332 O PRO A 24 17.537 -2.711 -1.723 1.00 0.00 O ATOM 333 CB PRO A 24 14.931 -3.123 -3.566 1.00 0.00 C ATOM 334 CG PRO A 24 14.653 -1.685 -3.284 1.00 0.00 C ATOM 335 CD PRO A 24 14.151 -1.622 -1.869 1.00 0.00 C ATOM 0 HA PRO A 24 15.108 -4.735 -2.094 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.694 -3.236 -4.337 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.038 -3.637 -3.923 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.554 -1.084 -3.404 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.911 -1.289 -3.978 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.428 -0.684 -1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.064 -1.694 -1.826 1.00 0.00 H new ATOM 343 N HIS A 25 17.558 -4.804 -2.446 1.00 0.00 N ATOM 344 CA HIS A 25 19.052 -4.905 -2.362 1.00 0.00 C ATOM 345 C HIS A 25 19.687 -4.830 -3.759 1.00 0.00 C ATOM 346 O HIS A 25 20.669 -4.137 -3.951 1.00 0.00 O ATOM 347 CB HIS A 25 19.329 -6.266 -1.711 1.00 0.00 C ATOM 348 CG HIS A 25 20.607 -6.206 -0.917 1.00 0.00 C ATOM 349 ND1 HIS A 25 21.816 -5.819 -1.475 1.00 0.00 N ATOM 350 CD2 HIS A 25 20.878 -6.487 0.400 1.00 0.00 C ATOM 351 CE1 HIS A 25 22.747 -5.876 -0.508 1.00 0.00 C ATOM 352 NE2 HIS A 25 22.231 -6.277 0.655 1.00 0.00 N ATOM 0 H HIS A 25 17.091 -5.649 -2.774 1.00 0.00 H new ATOM 0 HA HIS A 25 19.480 -4.084 -1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 25 18.499 -6.543 -1.060 1.00 0.00 H new ATOM 0 HB3 HIS A 25 19.403 -7.037 -2.478 1.00 0.00 H new ATOM 0 HD2 HIS A 25 20.152 -6.820 1.127 1.00 0.00 H new ATOM 0 HE1 HIS A 25 23.788 -5.627 -0.655 1.00 0.00 H new ATOM 0 HE2 HIS A 25 22.722 -6.403 1.540 1.00 0.00 H new ATOM 360 N TYR A 26 19.138 -5.534 -4.726 1.00 0.00 N ATOM 361 CA TYR A 26 19.709 -5.507 -6.114 1.00 0.00 C ATOM 362 C TYR A 26 19.454 -4.144 -6.774 1.00 0.00 C ATOM 363 O TYR A 26 20.344 -3.579 -7.383 1.00 0.00 O ATOM 364 CB TYR A 26 18.997 -6.624 -6.890 1.00 0.00 C ATOM 365 CG TYR A 26 19.864 -7.861 -6.926 1.00 0.00 C ATOM 366 CD1 TYR A 26 20.949 -7.931 -7.811 1.00 0.00 C ATOM 367 CD2 TYR A 26 19.586 -8.939 -6.076 1.00 0.00 C ATOM 368 CE1 TYR A 26 21.751 -9.077 -7.844 1.00 0.00 C ATOM 369 CE2 TYR A 26 20.389 -10.085 -6.110 1.00 0.00 C ATOM 370 CZ TYR A 26 21.472 -10.153 -6.994 1.00 0.00 C ATOM 371 OH TYR A 26 22.264 -11.283 -7.028 1.00 0.00 O ATOM 0 H TYR A 26 18.316 -6.128 -4.612 1.00 0.00 H new ATOM 0 HA TYR A 26 20.788 -5.659 -6.103 1.00 0.00 H new ATOM 0 HB2 TYR A 26 18.041 -6.853 -6.419 1.00 0.00 H new ATOM 0 HB3 TYR A 26 18.780 -6.292 -7.905 1.00 0.00 H new ATOM 0 HD1 TYR A 26 21.166 -7.101 -8.467 1.00 0.00 H new ATOM 0 HD2 TYR A 26 18.751 -8.886 -5.393 1.00 0.00 H new ATOM 0 HE1 TYR A 26 22.586 -9.131 -8.526 1.00 0.00 H new ATOM 0 HE2 TYR A 26 20.173 -10.916 -5.455 1.00 0.00 H new ATOM 0 HH TYR A 26 21.934 -11.934 -6.374 1.00 0.00 H new ATOM 381 N LYS A 27 18.254 -3.621 -6.654 1.00 0.00 N ATOM 382 CA LYS A 27 17.930 -2.295 -7.268 1.00 0.00 C ATOM 383 C LYS A 27 17.907 -1.205 -6.187 1.00 0.00 C ATOM 384 O LYS A 27 17.262 -1.405 -5.169 1.00 0.00 O ATOM 385 CB LYS A 27 16.547 -2.470 -7.908 1.00 0.00 C ATOM 386 CG LYS A 27 16.313 -1.369 -8.948 1.00 0.00 C ATOM 387 CD LYS A 27 14.817 -1.055 -9.042 1.00 0.00 C ATOM 388 CE LYS A 27 14.604 0.161 -9.952 1.00 0.00 C ATOM 389 NZ LYS A 27 13.177 0.559 -9.764 1.00 0.00 N ATOM 390 OXT LYS A 27 18.542 -0.185 -6.396 1.00 0.00 O ATOM 0 H LYS A 27 17.482 -4.061 -6.153 1.00 0.00 H new ATOM 0 HA LYS A 27 18.671 -1.988 -8.006 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.476 -3.450 -8.380 1.00 0.00 H new ATOM 0 HB3 LYS A 27 15.773 -2.429 -7.141 1.00 0.00 H new ATOM 0 HG2 LYS A 27 16.866 -0.471 -8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.689 -1.688 -9.920 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.278 -1.916 -9.437 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.414 -0.854 -8.049 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.277 0.975 -9.682 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.807 -0.088 -10.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.966 1.386 -10.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.558 -0.231 -10.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.012 0.800 -8.766 1.00 0.00 H new TER 404 LYS A 27