USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 17 HIS : no HE2:sc= -2.33 K(o=-3.6,f=-7.8!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.52 X(o=-3.6,f=-4) USER MOD Set 1.3: A 22 SER OG : rot 60:sc= 1.27 USER MOD Single : A 1 TYR N :NH3+ -168:sc=-0.00287 (180deg=-0.155) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -2.25 K(o=-2.2,f=-1.3) USER MOD Single : A 6 HIS : no HD1:sc= -0.187 X(o=-0.19,f=-0.06) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 151:sc= -1.67 USER MOD Single : A 25 GLN : amide:sc= -2.36! C(o=-2.4!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.192 -1.156 -2.189 1.00 44.34 N ATOM 2 CA TYR A 1 2.172 -0.354 -1.524 1.00 61.03 C ATOM 3 C TYR A 1 1.973 0.978 -2.241 1.00 60.00 C ATOM 4 O TYR A 1 0.854 1.482 -2.339 1.00 50.10 O ATOM 5 CB TYR A 1 2.558 -0.108 -0.065 1.00 2.11 C ATOM 6 CG TYR A 1 2.263 -1.279 0.845 1.00 13.53 C ATOM 7 CD1 TYR A 1 3.157 -2.336 0.962 1.00 12.20 C ATOM 8 CD2 TYR A 1 1.089 -1.328 1.588 1.00 44.02 C ATOM 9 CE1 TYR A 1 2.891 -3.408 1.792 1.00 52.12 C ATOM 10 CE2 TYR A 1 0.816 -2.395 2.421 1.00 31.21 C ATOM 11 CZ TYR A 1 1.719 -3.433 2.520 1.00 44.34 C ATOM 12 OH TYR A 1 1.450 -4.498 3.348 1.00 70.35 O ATOM 0 H1 TYR A 1 3.169 -2.126 -1.815 1.00 44.34 H new ATOM 0 H2 TYR A 1 3.007 -1.174 -3.212 1.00 44.34 H new ATOM 0 H3 TYR A 1 4.129 -0.740 -2.014 1.00 44.34 H new ATOM 0 HA TYR A 1 1.233 -0.907 -1.556 1.00 61.03 H new ATOM 0 HB2 TYR A 1 3.622 0.122 -0.013 1.00 2.11 H new ATOM 0 HB3 TYR A 1 2.024 0.769 0.301 1.00 2.11 H new ATOM 0 HD1 TYR A 1 4.076 -2.319 0.394 1.00 12.20 H new ATOM 0 HD2 TYR A 1 0.379 -0.518 1.512 1.00 44.02 H new ATOM 0 HE1 TYR A 1 3.596 -4.222 1.871 1.00 52.12 H new ATOM 0 HE2 TYR A 1 -0.100 -2.417 2.992 1.00 31.21 H new ATOM 0 HH TYR A 1 0.586 -4.360 3.789 1.00 70.35 H new ATOM 22 N TYR A 2 3.067 1.542 -2.741 1.00 14.31 N ATOM 23 CA TYR A 2 3.014 2.817 -3.448 1.00 24.45 C ATOM 24 C TYR A 2 3.038 2.603 -4.958 1.00 40.40 C ATOM 25 O TYR A 2 2.365 3.312 -5.708 1.00 33.55 O ATOM 26 CB TYR A 2 4.187 3.705 -3.028 1.00 61.32 C ATOM 27 CG TYR A 2 5.294 2.953 -2.324 1.00 11.34 C ATOM 28 CD1 TYR A 2 6.190 2.166 -3.037 1.00 55.34 C ATOM 29 CD2 TYR A 2 5.444 3.029 -0.944 1.00 53.45 C ATOM 30 CE1 TYR A 2 7.202 1.477 -2.398 1.00 10.41 C ATOM 31 CE2 TYR A 2 6.454 2.345 -0.297 1.00 10.21 C ATOM 32 CZ TYR A 2 7.330 1.570 -1.028 1.00 4.42 C ATOM 33 OH TYR A 2 8.337 0.886 -0.386 1.00 42.12 O ATOM 0 H TYR A 2 4.001 1.137 -2.670 1.00 14.31 H new ATOM 0 HA TYR A 2 2.079 3.312 -3.184 1.00 24.45 H new ATOM 0 HB2 TYR A 2 4.596 4.194 -3.912 1.00 61.32 H new ATOM 0 HB3 TYR A 2 3.819 4.492 -2.370 1.00 61.32 H new ATOM 0 HD1 TYR A 2 6.093 2.092 -4.110 1.00 55.34 H new ATOM 0 HD2 TYR A 2 4.759 3.633 -0.368 1.00 53.45 H new ATOM 0 HE1 TYR A 2 7.889 0.869 -2.968 1.00 10.41 H new ATOM 0 HE2 TYR A 2 6.557 2.416 0.776 1.00 10.21 H new ATOM 0 HH TYR A 2 8.288 1.060 0.577 1.00 42.12 H new ATOM 43 N HIS A 3 3.818 1.621 -5.398 1.00 43.43 N ATOM 44 CA HIS A 3 3.930 1.312 -6.819 1.00 51.34 C ATOM 45 C HIS A 3 2.551 1.116 -7.443 1.00 2.53 C ATOM 46 O HIS A 3 2.390 1.208 -8.660 1.00 2.21 O ATOM 47 CB HIS A 3 4.778 0.057 -7.025 1.00 3.12 C ATOM 48 CG HIS A 3 5.718 0.153 -8.187 1.00 71.23 C ATOM 49 ND1 HIS A 3 6.702 -0.779 -8.438 1.00 25.51 N ATOM 50 CD2 HIS A 3 5.818 1.077 -9.171 1.00 51.10 C ATOM 51 CE1 HIS A 3 7.369 -0.432 -9.524 1.00 53.24 C ATOM 52 NE2 HIS A 3 6.851 0.691 -9.989 1.00 3.21 N ATOM 0 H HIS A 3 4.382 1.026 -4.791 1.00 43.43 H new ATOM 0 HA HIS A 3 4.416 2.155 -7.311 1.00 51.34 H new ATOM 0 HB2 HIS A 3 5.352 -0.136 -6.119 1.00 3.12 H new ATOM 0 HB3 HIS A 3 4.118 -0.798 -7.172 1.00 3.12 H new ATOM 0 HD2 HIS A 3 5.200 1.955 -9.291 1.00 51.10 H new ATOM 0 HE1 HIS A 3 8.196 -0.974 -9.958 1.00 53.24 H new ATOM 0 HE2 HIS A 3 7.167 1.190 -10.820 1.00 3.21 H new ATOM 60 N PHE A 4 1.560 0.845 -6.601 1.00 15.54 N ATOM 61 CA PHE A 4 0.195 0.635 -7.069 1.00 73.22 C ATOM 62 C PHE A 4 -0.337 1.880 -7.772 1.00 14.31 C ATOM 63 O PHE A 4 -1.342 1.824 -8.482 1.00 23.05 O ATOM 64 CB PHE A 4 -0.718 0.267 -5.898 1.00 12.24 C ATOM 65 CG PHE A 4 -1.357 -1.085 -6.037 1.00 55.21 C ATOM 66 CD1 PHE A 4 -2.707 -1.201 -6.330 1.00 22.05 C ATOM 67 CD2 PHE A 4 -0.609 -2.240 -5.875 1.00 50.42 C ATOM 68 CE1 PHE A 4 -3.298 -2.444 -6.459 1.00 11.41 C ATOM 69 CE2 PHE A 4 -1.195 -3.485 -6.004 1.00 3.21 C ATOM 70 CZ PHE A 4 -2.541 -3.587 -6.295 1.00 31.02 C ATOM 0 H PHE A 4 1.676 0.766 -5.591 1.00 15.54 H new ATOM 0 HA PHE A 4 0.206 -0.188 -7.784 1.00 73.22 H new ATOM 0 HB2 PHE A 4 -0.139 0.293 -4.975 1.00 12.24 H new ATOM 0 HB3 PHE A 4 -1.499 1.021 -5.806 1.00 12.24 H new ATOM 0 HD1 PHE A 4 -3.304 -0.310 -6.459 1.00 22.05 H new ATOM 0 HD2 PHE A 4 0.444 -2.167 -5.645 1.00 50.42 H new ATOM 0 HE1 PHE A 4 -4.351 -2.521 -6.688 1.00 11.41 H new ATOM 0 HE2 PHE A 4 -0.600 -4.378 -5.877 1.00 3.21 H new ATOM 0 HZ PHE A 4 -3.001 -4.559 -6.394 1.00 31.02 H new ATOM 80 N TRP A 5 0.343 3.003 -7.568 1.00 74.35 N ATOM 81 CA TRP A 5 -0.062 4.263 -8.182 1.00 25.22 C ATOM 82 C TRP A 5 0.107 4.210 -9.696 1.00 63.02 C ATOM 83 O TRP A 5 -0.691 4.781 -10.440 1.00 33.51 O ATOM 84 CB TRP A 5 0.756 5.420 -7.605 1.00 61.31 C ATOM 85 CG TRP A 5 2.166 5.461 -8.112 1.00 11.40 C ATOM 86 CD1 TRP A 5 3.033 4.411 -8.211 1.00 33.43 C ATOM 87 CD2 TRP A 5 2.872 6.613 -8.587 1.00 70.43 C ATOM 88 NE1 TRP A 5 4.235 4.839 -8.719 1.00 3.42 N ATOM 89 CE2 TRP A 5 4.162 6.186 -8.959 1.00 20.00 C ATOM 90 CE3 TRP A 5 2.540 7.962 -8.737 1.00 74.42 C ATOM 91 CZ2 TRP A 5 5.117 7.061 -9.469 1.00 1.52 C ATOM 92 CZ3 TRP A 5 3.489 8.829 -9.243 1.00 53.21 C ATOM 93 CH2 TRP A 5 4.765 8.377 -9.605 1.00 34.32 C ATOM 0 H TRP A 5 1.176 3.067 -6.983 1.00 74.35 H new ATOM 0 HA TRP A 5 -1.117 4.425 -7.959 1.00 25.22 H new ATOM 0 HB2 TRP A 5 0.263 6.361 -7.848 1.00 61.31 H new ATOM 0 HB3 TRP A 5 0.770 5.339 -6.518 1.00 61.31 H new ATOM 0 HD1 TRP A 5 2.807 3.393 -7.931 1.00 33.43 H new ATOM 0 HE1 TRP A 5 5.050 4.250 -8.890 1.00 3.42 H new ATOM 0 HE3 TRP A 5 1.559 8.320 -8.462 1.00 74.42 H new ATOM 0 HZ2 TRP A 5 6.101 6.714 -9.748 1.00 1.52 H new ATOM 0 HZ3 TRP A 5 3.243 9.874 -9.362 1.00 53.21 H new ATOM 0 HH2 TRP A 5 5.484 9.080 -9.999 1.00 34.32 H new ATOM 104 N HIS A 6 1.151 3.522 -10.147 1.00 62.34 N ATOM 105 CA HIS A 6 1.424 3.394 -11.575 1.00 13.14 C ATOM 106 C HIS A 6 1.191 1.962 -12.046 1.00 62.12 C ATOM 107 O HIS A 6 0.687 1.735 -13.146 1.00 33.51 O ATOM 108 CB HIS A 6 2.861 3.817 -11.881 1.00 13.32 C ATOM 109 CG HIS A 6 2.963 5.160 -12.536 1.00 11.43 C ATOM 110 ND1 HIS A 6 4.034 5.537 -13.318 1.00 61.42 N ATOM 111 CD2 HIS A 6 2.119 6.218 -12.522 1.00 53.43 C ATOM 112 CE1 HIS A 6 3.845 6.768 -13.756 1.00 43.54 C ATOM 113 NE2 HIS A 6 2.690 7.205 -13.288 1.00 71.21 N ATOM 0 H HIS A 6 1.822 3.045 -9.545 1.00 62.34 H new ATOM 0 HA HIS A 6 0.739 4.050 -12.111 1.00 13.14 H new ATOM 0 HB2 HIS A 6 3.433 3.830 -10.953 1.00 13.32 H new ATOM 0 HB3 HIS A 6 3.321 3.070 -12.528 1.00 13.32 H new ATOM 0 HD2 HIS A 6 1.173 6.276 -12.005 1.00 53.43 H new ATOM 0 HE1 HIS A 6 4.520 7.324 -14.390 1.00 43.54 H new ATOM 0 HE2 HIS A 6 2.288 8.125 -13.466 1.00 71.21 H new ATOM 121 N ARG A 7 1.563 1.000 -11.208 1.00 1.23 N ATOM 122 CA ARG A 7 1.397 -0.410 -11.540 1.00 12.41 C ATOM 123 C ARG A 7 -0.075 -0.809 -11.495 1.00 12.14 C ATOM 124 O ARG A 7 -0.669 -1.148 -12.517 1.00 63.24 O ATOM 125 CB ARG A 7 2.203 -1.281 -10.575 1.00 73.31 C ATOM 126 CG ARG A 7 3.669 -0.893 -10.483 1.00 42.41 C ATOM 127 CD ARG A 7 4.458 -1.406 -11.677 1.00 72.45 C ATOM 128 NE ARG A 7 5.156 -2.654 -11.377 1.00 54.30 N ATOM 129 CZ ARG A 7 5.871 -3.329 -12.269 1.00 45.35 C ATOM 130 NH1 ARG A 7 5.984 -2.879 -13.512 1.00 13.55 N ATOM 131 NH2 ARG A 7 6.477 -4.456 -11.920 1.00 24.20 N ATOM 0 H ARG A 7 1.982 1.171 -10.294 1.00 1.23 H new ATOM 0 HA ARG A 7 1.767 -0.565 -12.554 1.00 12.41 H new ATOM 0 HB2 ARG A 7 1.756 -1.218 -9.583 1.00 73.31 H new ATOM 0 HB3 ARG A 7 2.131 -2.322 -10.891 1.00 73.31 H new ATOM 0 HG2 ARG A 7 3.756 0.192 -10.427 1.00 42.41 H new ATOM 0 HG3 ARG A 7 4.096 -1.295 -9.564 1.00 42.41 H new ATOM 0 HD2 ARG A 7 3.782 -1.562 -12.518 1.00 72.45 H new ATOM 0 HD3 ARG A 7 5.181 -0.651 -11.985 1.00 72.45 H new ATOM 0 HE ARG A 7 5.090 -3.027 -10.430 1.00 54.30 H new ATOM 0 HH11 ARG A 7 5.521 -2.012 -13.785 1.00 13.55 H new ATOM 0 HH12 ARG A 7 6.534 -3.400 -14.195 1.00 13.55 H new ATOM 0 HH21 ARG A 7 6.394 -4.805 -10.965 1.00 24.20 H new ATOM 0 HH22 ARG A 7 7.026 -4.974 -12.606 1.00 24.20 H new ATOM 145 N GLY A 8 -0.658 -0.766 -10.300 1.00 73.24 N ATOM 146 CA GLY A 8 -2.055 -1.127 -10.144 1.00 14.53 C ATOM 147 C GLY A 8 -2.971 -0.287 -11.012 1.00 35.20 C ATOM 148 O GLY A 8 -4.105 -0.678 -11.290 1.00 53.11 O ATOM 0 H GLY A 8 -0.188 -0.488 -9.438 1.00 73.24 H new ATOM 0 HA2 GLY A 8 -2.185 -2.180 -10.396 1.00 14.53 H new ATOM 0 HA3 GLY A 8 -2.343 -1.011 -9.099 1.00 14.53 H new ATOM 152 N VAL A 9 -2.480 0.871 -11.441 1.00 15.44 N ATOM 153 CA VAL A 9 -3.263 1.769 -12.282 1.00 30.01 C ATOM 154 C VAL A 9 -3.022 1.486 -13.760 1.00 44.34 C ATOM 155 O VAL A 9 -3.761 1.960 -14.624 1.00 1.01 O ATOM 156 CB VAL A 9 -2.929 3.244 -11.991 1.00 50.23 C ATOM 157 CG1 VAL A 9 -3.812 4.165 -12.819 1.00 72.04 C ATOM 158 CG2 VAL A 9 -3.079 3.541 -10.507 1.00 4.51 C ATOM 0 H VAL A 9 -1.544 1.210 -11.220 1.00 15.44 H new ATOM 0 HA VAL A 9 -4.312 1.589 -12.047 1.00 30.01 H new ATOM 0 HB VAL A 9 -1.892 3.426 -12.272 1.00 50.23 H new ATOM 0 HG11 VAL A 9 -3.562 5.203 -12.600 1.00 72.04 H new ATOM 0 HG12 VAL A 9 -3.650 3.969 -13.879 1.00 72.04 H new ATOM 0 HG13 VAL A 9 -4.858 3.984 -12.572 1.00 72.04 H new ATOM 0 HG21 VAL A 9 -2.839 4.588 -10.319 1.00 4.51 H new ATOM 0 HG22 VAL A 9 -4.105 3.343 -10.198 1.00 4.51 H new ATOM 0 HG23 VAL A 9 -2.400 2.906 -9.938 1.00 4.51 H new ATOM 168 N THR A 10 -1.981 0.710 -14.047 1.00 30.12 N ATOM 169 CA THR A 10 -1.641 0.364 -15.421 1.00 62.00 C ATOM 170 C THR A 10 -2.828 -0.268 -16.139 1.00 22.22 C ATOM 171 O THR A 10 -2.869 -0.317 -17.368 1.00 53.23 O ATOM 172 CB THR A 10 -0.446 -0.606 -15.477 1.00 23.33 C ATOM 173 OG1 THR A 10 0.187 -0.531 -16.759 1.00 73.42 O ATOM 174 CG2 THR A 10 -0.896 -2.035 -15.210 1.00 45.21 C ATOM 0 H THR A 10 -1.359 0.309 -13.345 1.00 30.12 H new ATOM 0 HA THR A 10 -1.369 1.293 -15.922 1.00 62.00 H new ATOM 0 HB THR A 10 0.266 -0.316 -14.704 1.00 23.33 H new ATOM 0 HG1 THR A 10 0.947 -1.150 -16.785 1.00 73.42 H new ATOM 0 HG21 THR A 10 -0.035 -2.702 -15.255 1.00 45.21 H new ATOM 0 HG22 THR A 10 -1.350 -2.095 -14.221 1.00 45.21 H new ATOM 0 HG23 THR A 10 -1.626 -2.333 -15.963 1.00 45.21 H new ATOM 182 N LYS A 11 -3.793 -0.752 -15.364 1.00 2.52 N ATOM 183 CA LYS A 11 -4.983 -1.379 -15.925 1.00 71.50 C ATOM 184 C LYS A 11 -5.674 -0.448 -16.916 1.00 10.13 C ATOM 185 O LYS A 11 -6.125 -0.879 -17.977 1.00 64.30 O ATOM 186 CB LYS A 11 -5.956 -1.766 -14.808 1.00 43.34 C ATOM 187 CG LYS A 11 -7.319 -1.108 -14.934 1.00 42.34 C ATOM 188 CD LYS A 11 -8.260 -1.559 -13.830 1.00 1.40 C ATOM 189 CE LYS A 11 -9.214 -2.638 -14.317 1.00 30.41 C ATOM 190 NZ LYS A 11 -9.901 -3.323 -13.187 1.00 2.34 N ATOM 0 H LYS A 11 -3.774 -0.722 -14.345 1.00 2.52 H new ATOM 0 HA LYS A 11 -4.672 -2.279 -16.456 1.00 71.50 H new ATOM 0 HB2 LYS A 11 -6.083 -2.849 -14.807 1.00 43.34 H new ATOM 0 HB3 LYS A 11 -5.519 -1.496 -13.847 1.00 43.34 H new ATOM 0 HG2 LYS A 11 -7.206 -0.025 -14.897 1.00 42.34 H new ATOM 0 HG3 LYS A 11 -7.753 -1.350 -15.904 1.00 42.34 H new ATOM 0 HD2 LYS A 11 -7.680 -1.938 -12.988 1.00 1.40 H new ATOM 0 HD3 LYS A 11 -8.831 -0.705 -13.465 1.00 1.40 H new ATOM 0 HE2 LYS A 11 -9.958 -2.193 -14.978 1.00 30.41 H new ATOM 0 HE3 LYS A 11 -8.663 -3.372 -14.905 1.00 30.41 H new ATOM 0 HZ1 LYS A 11 -10.542 -4.051 -13.561 1.00 2.34 H new ATOM 0 HZ2 LYS A 11 -9.193 -3.769 -12.569 1.00 2.34 H new ATOM 0 HZ3 LYS A 11 -10.448 -2.628 -12.640 1.00 2.34 H new ATOM 204 N ARG A 12 -5.753 0.831 -16.562 1.00 64.15 N ATOM 205 CA ARG A 12 -6.388 1.823 -17.421 1.00 73.01 C ATOM 206 C ARG A 12 -5.423 2.307 -18.499 1.00 53.14 C ATOM 207 O ARG A 12 -5.842 2.829 -19.532 1.00 52.24 O ATOM 208 CB ARG A 12 -6.878 3.010 -16.589 1.00 64.03 C ATOM 209 CG ARG A 12 -5.859 4.132 -16.471 1.00 71.02 C ATOM 210 CD ARG A 12 -5.937 4.815 -15.115 1.00 34.13 C ATOM 211 NE ARG A 12 -6.933 5.883 -15.097 1.00 0.35 N ATOM 212 CZ ARG A 12 -6.948 6.859 -14.195 1.00 30.53 C ATOM 213 NH1 ARG A 12 -6.026 6.900 -13.243 1.00 42.20 N ATOM 214 NH2 ARG A 12 -7.887 7.795 -14.244 1.00 43.12 N ATOM 0 H ARG A 12 -5.385 1.204 -15.687 1.00 64.15 H new ATOM 0 HA ARG A 12 -7.242 1.352 -17.908 1.00 73.01 H new ATOM 0 HB2 ARG A 12 -7.790 3.405 -17.036 1.00 64.03 H new ATOM 0 HB3 ARG A 12 -7.138 2.660 -15.590 1.00 64.03 H new ATOM 0 HG2 ARG A 12 -4.856 3.732 -16.621 1.00 71.02 H new ATOM 0 HG3 ARG A 12 -6.030 4.865 -17.259 1.00 71.02 H new ATOM 0 HD2 ARG A 12 -6.183 4.077 -14.351 1.00 34.13 H new ATOM 0 HD3 ARG A 12 -4.960 5.226 -14.859 1.00 34.13 H new ATOM 0 HE ARG A 12 -7.657 5.880 -15.816 1.00 0.35 H new ATOM 0 HH11 ARG A 12 -5.303 6.182 -13.202 1.00 42.20 H new ATOM 0 HH12 ARG A 12 -6.040 7.650 -12.552 1.00 42.20 H new ATOM 0 HH21 ARG A 12 -8.598 7.766 -14.974 1.00 43.12 H new ATOM 0 HH22 ARG A 12 -7.898 8.544 -13.551 1.00 43.12 H new ATOM 228 N SER A 13 -4.129 2.131 -18.251 1.00 35.50 N ATOM 229 CA SER A 13 -3.105 2.553 -19.198 1.00 44.23 C ATOM 230 C SER A 13 -2.861 1.476 -20.251 1.00 41.43 C ATOM 231 O SER A 13 -2.302 1.747 -21.315 1.00 54.03 O ATOM 232 CB SER A 13 -1.800 2.869 -18.464 1.00 32.33 C ATOM 233 OG SER A 13 -1.587 4.267 -18.380 1.00 15.20 O ATOM 0 H SER A 13 -3.765 1.699 -17.402 1.00 35.50 H new ATOM 0 HA SER A 13 -3.459 3.454 -19.700 1.00 44.23 H new ATOM 0 HB2 SER A 13 -1.831 2.442 -17.462 1.00 32.33 H new ATOM 0 HB3 SER A 13 -0.964 2.401 -18.984 1.00 32.33 H new ATOM 0 HG SER A 13 -0.748 4.442 -17.905 1.00 15.20 H new ATOM 239 N LEU A 14 -3.283 0.254 -19.947 1.00 55.31 N ATOM 240 CA LEU A 14 -3.112 -0.865 -20.866 1.00 71.44 C ATOM 241 C LEU A 14 -4.406 -1.152 -21.622 1.00 65.41 C ATOM 242 O LEU A 14 -4.380 -1.601 -22.768 1.00 52.23 O ATOM 243 CB LEU A 14 -2.666 -2.114 -20.103 1.00 51.22 C ATOM 244 CG LEU A 14 -3.642 -2.641 -19.050 1.00 63.14 C ATOM 245 CD1 LEU A 14 -4.622 -3.622 -19.675 1.00 11.22 C ATOM 246 CD2 LEU A 14 -2.886 -3.297 -17.904 1.00 10.43 C ATOM 0 H LEU A 14 -3.746 0.013 -19.071 1.00 55.31 H new ATOM 0 HA LEU A 14 -2.343 -0.594 -21.589 1.00 71.44 H new ATOM 0 HB2 LEU A 14 -2.478 -2.909 -20.825 1.00 51.22 H new ATOM 0 HB3 LEU A 14 -1.717 -1.897 -19.613 1.00 51.22 H new ATOM 0 HG LEU A 14 -4.207 -1.799 -18.651 1.00 63.14 H new ATOM 0 HD11 LEU A 14 -5.309 -3.987 -18.911 1.00 11.22 H new ATOM 0 HD12 LEU A 14 -5.187 -3.121 -20.461 1.00 11.22 H new ATOM 0 HD13 LEU A 14 -4.074 -4.462 -20.101 1.00 11.22 H new ATOM 0 HD21 LEU A 14 -3.596 -3.666 -17.164 1.00 10.43 H new ATOM 0 HD22 LEU A 14 -2.295 -4.129 -18.287 1.00 10.43 H new ATOM 0 HD23 LEU A 14 -2.224 -2.566 -17.439 1.00 10.43 H new ATOM 258 N SER A 15 -5.535 -0.889 -20.973 1.00 11.10 N ATOM 259 CA SER A 15 -6.839 -1.120 -21.583 1.00 72.40 C ATOM 260 C SER A 15 -6.760 -0.989 -23.101 1.00 1.21 C ATOM 261 O SER A 15 -7.069 -1.918 -23.847 1.00 63.12 O ATOM 262 CB SER A 15 -7.868 -0.134 -21.027 1.00 51.13 C ATOM 263 OG SER A 15 -7.272 0.757 -20.100 1.00 62.33 O ATOM 0 H SER A 15 -5.573 -0.516 -20.025 1.00 11.10 H new ATOM 0 HA SER A 15 -7.151 -2.135 -21.339 1.00 72.40 H new ATOM 0 HB2 SER A 15 -8.313 0.432 -21.845 1.00 51.13 H new ATOM 0 HB3 SER A 15 -8.676 -0.682 -20.542 1.00 51.13 H new ATOM 0 HG SER A 15 -7.754 1.610 -20.109 1.00 62.33 H new ATOM 269 N PRO A 16 -6.336 0.194 -23.570 1.00 41.01 N ATOM 270 CA PRO A 16 -6.205 0.477 -25.003 1.00 31.44 C ATOM 271 C PRO A 16 -5.060 -0.299 -25.644 1.00 62.23 C ATOM 272 O PRO A 16 -4.142 0.289 -26.217 1.00 1.43 O ATOM 273 CB PRO A 16 -5.921 1.980 -25.043 1.00 52.20 C ATOM 274 CG PRO A 16 -5.307 2.285 -23.721 1.00 0.54 C ATOM 275 CD PRO A 16 -5.951 1.347 -22.738 1.00 61.53 C ATOM 0 HA PRO A 16 -7.095 0.183 -25.560 1.00 31.44 H new ATOM 0 HB2 PRO A 16 -5.246 2.234 -25.861 1.00 52.20 H new ATOM 0 HB3 PRO A 16 -6.836 2.552 -25.196 1.00 52.20 H new ATOM 0 HG2 PRO A 16 -4.227 2.139 -23.749 1.00 0.54 H new ATOM 0 HG3 PRO A 16 -5.481 3.324 -23.440 1.00 0.54 H new ATOM 0 HD2 PRO A 16 -5.260 1.058 -21.946 1.00 61.53 H new ATOM 0 HD3 PRO A 16 -6.816 1.802 -22.256 1.00 61.53 H new ATOM 283 N HIS A 17 -5.120 -1.623 -25.546 1.00 22.52 N ATOM 284 CA HIS A 17 -4.087 -2.480 -26.118 1.00 73.12 C ATOM 285 C HIS A 17 -4.697 -3.753 -26.698 1.00 11.04 C ATOM 286 O HIS A 17 -5.916 -3.864 -26.831 1.00 40.32 O ATOM 287 CB HIS A 17 -3.045 -2.837 -25.058 1.00 13.03 C ATOM 288 CG HIS A 17 -3.513 -3.874 -24.083 1.00 51.42 C ATOM 289 ND1 HIS A 17 -2.652 -4.693 -23.385 1.00 22.12 N ATOM 290 CD2 HIS A 17 -4.761 -4.221 -23.691 1.00 13.41 C ATOM 291 CE1 HIS A 17 -3.350 -5.501 -22.606 1.00 42.53 C ATOM 292 NE2 HIS A 17 -4.633 -5.234 -22.773 1.00 3.20 N ATOM 0 H HIS A 17 -5.873 -2.126 -25.076 1.00 22.52 H new ATOM 0 HA HIS A 17 -3.600 -1.931 -26.924 1.00 73.12 H new ATOM 0 HB2 HIS A 17 -2.143 -3.197 -25.553 1.00 13.03 H new ATOM 0 HB3 HIS A 17 -2.770 -1.935 -24.512 1.00 13.03 H new ATOM 0 HD1 HIS A 17 -1.635 -4.678 -23.458 1.00 22.12 H new ATOM 0 HD2 HIS A 17 -5.686 -3.783 -24.036 1.00 13.41 H new ATOM 0 HE1 HIS A 17 -2.941 -6.251 -21.946 1.00 42.53 H new ATOM 300 N ARG A 18 -3.842 -4.710 -27.041 1.00 25.45 N ATOM 301 CA ARG A 18 -4.296 -5.974 -27.607 1.00 72.25 C ATOM 302 C ARG A 18 -5.435 -6.563 -26.780 1.00 24.25 C ATOM 303 O ARG A 18 -5.233 -7.079 -25.680 1.00 62.41 O ATOM 304 CB ARG A 18 -3.137 -6.970 -27.682 1.00 75.25 C ATOM 305 CG ARG A 18 -2.345 -6.886 -28.977 1.00 21.14 C ATOM 306 CD ARG A 18 -0.938 -6.361 -28.735 1.00 54.23 C ATOM 307 NE ARG A 18 -0.453 -5.561 -29.857 1.00 22.31 N ATOM 308 CZ ARG A 18 -0.009 -6.084 -30.995 1.00 35.23 C ATOM 309 NH1 ARG A 18 0.009 -7.399 -31.161 1.00 20.42 N ATOM 310 NH2 ARG A 18 0.416 -5.291 -31.969 1.00 41.24 N ATOM 0 H ARG A 18 -2.830 -4.634 -26.937 1.00 25.45 H new ATOM 0 HA ARG A 18 -4.665 -5.780 -28.614 1.00 72.25 H new ATOM 0 HB2 ARG A 18 -2.464 -6.796 -26.842 1.00 75.25 H new ATOM 0 HB3 ARG A 18 -3.530 -7.981 -27.571 1.00 75.25 H new ATOM 0 HG2 ARG A 18 -2.292 -7.873 -29.438 1.00 21.14 H new ATOM 0 HG3 ARG A 18 -2.863 -6.233 -29.680 1.00 21.14 H new ATOM 0 HD2 ARG A 18 -0.927 -5.757 -27.828 1.00 54.23 H new ATOM 0 HD3 ARG A 18 -0.262 -7.199 -28.568 1.00 54.23 H new ATOM 0 HE ARG A 18 -0.455 -4.545 -29.762 1.00 22.31 H new ATOM 0 HH11 ARG A 18 -0.318 -8.012 -30.414 1.00 20.42 H new ATOM 0 HH12 ARG A 18 0.350 -7.798 -32.035 1.00 20.42 H new ATOM 0 HH21 ARG A 18 0.402 -4.279 -31.845 1.00 41.24 H new ATOM 0 HH22 ARG A 18 0.757 -5.693 -32.842 1.00 41.24 H new ATOM 324 N PRO A 19 -6.660 -6.485 -27.318 1.00 55.41 N ATOM 325 CA PRO A 19 -7.855 -7.005 -26.646 1.00 51.52 C ATOM 326 C PRO A 19 -7.871 -8.528 -26.589 1.00 71.20 C ATOM 327 O PRO A 19 -8.797 -9.129 -26.043 1.00 40.50 O ATOM 328 CB PRO A 19 -9.004 -6.490 -27.517 1.00 11.01 C ATOM 329 CG PRO A 19 -8.400 -6.296 -28.865 1.00 73.20 C ATOM 330 CD PRO A 19 -6.975 -5.883 -28.625 1.00 3.43 C ATOM 0 HA PRO A 19 -7.912 -6.681 -25.607 1.00 51.52 H new ATOM 0 HB2 PRO A 19 -9.826 -7.205 -27.551 1.00 11.01 H new ATOM 0 HB3 PRO A 19 -9.409 -5.556 -27.127 1.00 11.01 H new ATOM 0 HG2 PRO A 19 -8.447 -7.215 -29.449 1.00 73.20 H new ATOM 0 HG3 PRO A 19 -8.938 -5.533 -29.427 1.00 73.20 H new ATOM 0 HD2 PRO A 19 -6.312 -6.253 -29.408 1.00 3.43 H new ATOM 0 HD3 PRO A 19 -6.869 -4.798 -28.604 1.00 3.43 H new ATOM 338 N ARG A 20 -6.841 -9.148 -27.155 1.00 41.15 N ATOM 339 CA ARG A 20 -6.738 -10.602 -27.169 1.00 64.12 C ATOM 340 C ARG A 20 -6.669 -11.156 -25.749 1.00 3.30 C ATOM 341 O ARG A 20 -7.570 -11.867 -25.304 1.00 53.20 O ATOM 342 CB ARG A 20 -5.503 -11.039 -27.959 1.00 24.50 C ATOM 343 CG ARG A 20 -4.902 -12.349 -27.475 1.00 32.14 C ATOM 344 CD ARG A 20 -5.919 -13.479 -27.520 1.00 13.32 C ATOM 345 NE ARG A 20 -6.159 -14.052 -26.198 1.00 71.54 N ATOM 346 CZ ARG A 20 -6.954 -15.095 -25.983 1.00 40.20 C ATOM 347 NH1 ARG A 20 -7.582 -15.674 -26.997 1.00 21.53 N ATOM 348 NH2 ARG A 20 -7.122 -15.560 -24.752 1.00 4.45 N ATOM 0 H ARG A 20 -6.066 -8.666 -27.610 1.00 41.15 H new ATOM 0 HA ARG A 20 -7.630 -11.000 -27.653 1.00 64.12 H new ATOM 0 HB2 ARG A 20 -5.772 -11.139 -29.011 1.00 24.50 H new ATOM 0 HB3 ARG A 20 -4.746 -10.257 -27.896 1.00 24.50 H new ATOM 0 HG2 ARG A 20 -4.042 -12.607 -28.094 1.00 32.14 H new ATOM 0 HG3 ARG A 20 -4.536 -12.228 -26.455 1.00 32.14 H new ATOM 0 HD2 ARG A 20 -6.858 -13.106 -27.929 1.00 13.32 H new ATOM 0 HD3 ARG A 20 -5.565 -14.259 -28.194 1.00 13.32 H new ATOM 0 HE ARG A 20 -5.691 -13.629 -25.397 1.00 71.54 H new ATOM 0 HH11 ARG A 20 -7.455 -15.319 -27.945 1.00 21.53 H new ATOM 0 HH12 ARG A 20 -8.192 -16.474 -26.829 1.00 21.53 H new ATOM 0 HH21 ARG A 20 -6.641 -15.117 -23.969 1.00 4.45 H new ATOM 0 HH22 ARG A 20 -7.732 -16.361 -24.588 1.00 4.45 H new ATOM 362 N HIS A 21 -5.593 -10.825 -25.042 1.00 65.20 N ATOM 363 CA HIS A 21 -5.406 -11.289 -23.672 1.00 22.31 C ATOM 364 C HIS A 21 -6.031 -10.315 -22.678 1.00 75.13 C ATOM 365 O HIS A 21 -6.187 -10.631 -21.499 1.00 11.23 O ATOM 366 CB HIS A 21 -3.917 -11.461 -23.367 1.00 52.45 C ATOM 367 CG HIS A 21 -3.144 -10.179 -23.417 1.00 53.32 C ATOM 368 ND1 HIS A 21 -1.929 -10.008 -22.789 1.00 10.35 N ATOM 369 CD2 HIS A 21 -3.419 -9.002 -24.027 1.00 73.24 C ATOM 370 CE1 HIS A 21 -1.491 -8.781 -23.008 1.00 42.03 C ATOM 371 NE2 HIS A 21 -2.377 -8.150 -23.758 1.00 24.20 N ATOM 0 H HIS A 21 -4.838 -10.237 -25.395 1.00 65.20 H new ATOM 0 HA HIS A 21 -5.904 -12.253 -23.571 1.00 22.31 H new ATOM 0 HB2 HIS A 21 -3.806 -11.904 -22.377 1.00 52.45 H new ATOM 0 HB3 HIS A 21 -3.487 -12.163 -24.081 1.00 52.45 H new ATOM 0 HD1 HIS A 21 -1.444 -10.718 -22.241 1.00 10.35 H new ATOM 0 HD2 HIS A 21 -4.296 -8.776 -24.616 1.00 73.24 H new ATOM 0 HE1 HIS A 21 -0.566 -8.365 -22.637 1.00 42.03 H new ATOM 379 N SER A 22 -6.387 -9.130 -23.163 1.00 55.22 N ATOM 380 CA SER A 22 -6.992 -8.108 -22.317 1.00 2.22 C ATOM 381 C SER A 22 -8.194 -8.668 -21.562 1.00 62.25 C ATOM 382 O SER A 22 -8.606 -8.125 -20.537 1.00 45.24 O ATOM 383 CB SER A 22 -7.420 -6.905 -23.160 1.00 20.02 C ATOM 384 OG SER A 22 -7.332 -5.703 -22.415 1.00 13.24 O ATOM 0 H SER A 22 -6.267 -8.854 -24.138 1.00 55.22 H new ATOM 0 HA SER A 22 -6.246 -7.786 -21.590 1.00 2.22 H new ATOM 0 HB2 SER A 22 -6.789 -6.835 -24.046 1.00 20.02 H new ATOM 0 HB3 SER A 22 -8.443 -7.047 -23.508 1.00 20.02 H new ATOM 0 HG SER A 22 -6.408 -5.570 -22.116 1.00 13.24 H new ATOM 390 N ARG A 23 -8.752 -9.759 -22.078 1.00 1.41 N ATOM 391 CA ARG A 23 -9.907 -10.393 -21.455 1.00 13.11 C ATOM 392 C ARG A 23 -9.486 -11.221 -20.244 1.00 51.24 C ATOM 393 O ARG A 23 -10.263 -11.411 -19.308 1.00 11.44 O ATOM 394 CB ARG A 23 -10.635 -11.281 -22.466 1.00 21.34 C ATOM 395 CG ARG A 23 -11.870 -10.632 -23.069 1.00 62.30 C ATOM 396 CD ARG A 23 -12.944 -11.662 -23.382 1.00 62.32 C ATOM 397 NE ARG A 23 -13.985 -11.120 -24.251 1.00 33.23 N ATOM 398 CZ ARG A 23 -15.003 -11.838 -24.714 1.00 44.32 C ATOM 399 NH1 ARG A 23 -15.115 -13.119 -24.394 1.00 23.33 N ATOM 400 NH2 ARG A 23 -15.911 -11.273 -25.500 1.00 22.02 N ATOM 0 H ARG A 23 -8.423 -10.221 -22.925 1.00 1.41 H new ATOM 0 HA ARG A 23 -10.584 -9.607 -21.118 1.00 13.11 H new ATOM 0 HB2 ARG A 23 -9.945 -11.545 -23.268 1.00 21.34 H new ATOM 0 HB3 ARG A 23 -10.926 -12.211 -21.977 1.00 21.34 H new ATOM 0 HG2 ARG A 23 -12.267 -9.890 -22.377 1.00 62.30 H new ATOM 0 HG3 ARG A 23 -11.595 -10.102 -23.981 1.00 62.30 H new ATOM 0 HD2 ARG A 23 -12.487 -12.528 -23.860 1.00 62.32 H new ATOM 0 HD3 ARG A 23 -13.393 -12.011 -22.452 1.00 62.32 H new ATOM 0 HE ARG A 23 -13.928 -10.137 -24.517 1.00 33.23 H new ATOM 0 HH11 ARG A 23 -14.419 -13.557 -23.791 1.00 23.33 H new ATOM 0 HH12 ARG A 23 -15.898 -13.667 -24.751 1.00 23.33 H new ATOM 0 HH21 ARG A 23 -15.828 -10.287 -25.749 1.00 22.02 H new ATOM 0 HH22 ARG A 23 -16.692 -11.824 -25.855 1.00 22.02 H new ATOM 414 N LEU A 24 -8.252 -11.712 -20.271 1.00 0.24 N ATOM 415 CA LEU A 24 -7.727 -12.520 -19.176 1.00 22.23 C ATOM 416 C LEU A 24 -6.801 -11.697 -18.286 1.00 50.41 C ATOM 417 O LEU A 24 -6.434 -12.125 -17.193 1.00 5.04 O ATOM 418 CB LEU A 24 -6.977 -13.734 -19.726 1.00 64.33 C ATOM 419 CG LEU A 24 -5.913 -13.442 -20.785 1.00 61.43 C ATOM 420 CD1 LEU A 24 -4.683 -12.816 -20.148 1.00 4.04 C ATOM 421 CD2 LEU A 24 -5.540 -14.715 -21.531 1.00 63.23 C ATOM 0 H LEU A 24 -7.597 -11.565 -21.039 1.00 0.24 H new ATOM 0 HA LEU A 24 -8.569 -12.862 -18.574 1.00 22.23 H new ATOM 0 HB2 LEU A 24 -6.500 -14.249 -18.893 1.00 64.33 H new ATOM 0 HB3 LEU A 24 -7.706 -14.424 -20.152 1.00 64.33 H new ATOM 0 HG LEU A 24 -6.326 -12.732 -21.501 1.00 61.43 H new ATOM 0 HD11 LEU A 24 -3.937 -12.615 -20.917 1.00 4.04 H new ATOM 0 HD12 LEU A 24 -4.961 -11.882 -19.660 1.00 4.04 H new ATOM 0 HD13 LEU A 24 -4.267 -13.501 -19.409 1.00 4.04 H new ATOM 0 HD21 LEU A 24 -4.782 -14.489 -22.281 1.00 63.23 H new ATOM 0 HD22 LEU A 24 -5.146 -15.448 -20.826 1.00 63.23 H new ATOM 0 HD23 LEU A 24 -6.425 -15.122 -22.021 1.00 63.23 H new ATOM 433 N GLN A 25 -6.430 -10.513 -18.762 1.00 52.55 N ATOM 434 CA GLN A 25 -5.549 -9.629 -18.009 1.00 43.40 C ATOM 435 C GLN A 25 -6.353 -8.689 -17.117 1.00 50.42 C ATOM 436 O GLN A 25 -5.945 -8.379 -15.998 1.00 33.35 O ATOM 437 CB GLN A 25 -4.669 -8.818 -18.962 1.00 44.00 C ATOM 438 CG GLN A 25 -4.732 -7.318 -18.721 1.00 70.35 C ATOM 439 CD GLN A 25 -4.076 -6.908 -17.418 1.00 23.10 C ATOM 440 OE1 GLN A 25 -2.990 -7.381 -17.081 1.00 2.44 O ATOM 441 NE2 GLN A 25 -4.733 -6.024 -16.677 1.00 3.43 N ATOM 0 H GLN A 25 -6.726 -10.144 -19.666 1.00 52.55 H new ATOM 0 HA GLN A 25 -4.913 -10.246 -17.375 1.00 43.40 H new ATOM 0 HB2 GLN A 25 -3.636 -9.151 -18.861 1.00 44.00 H new ATOM 0 HB3 GLN A 25 -4.972 -9.026 -19.988 1.00 44.00 H new ATOM 0 HG2 GLN A 25 -4.245 -6.800 -19.547 1.00 70.35 H new ATOM 0 HG3 GLN A 25 -5.774 -6.998 -18.715 1.00 70.35 H new ATOM 0 HE21 GLN A 25 -5.630 -5.658 -16.995 1.00 3.43 H new ATOM 0 HE22 GLN A 25 -4.340 -5.710 -15.789 1.00 3.43 H new ATOM 450 N ARG A 26 -7.497 -8.237 -17.621 1.00 70.41 N ATOM 451 CA ARG A 26 -8.358 -7.331 -16.870 1.00 62.25 C ATOM 452 C ARG A 26 -8.622 -7.870 -15.467 1.00 51.35 C ATOM 453 O ARG A 26 -8.758 -9.077 -15.271 1.00 62.50 O ATOM 454 CB ARG A 26 -9.683 -7.125 -17.607 1.00 44.21 C ATOM 455 CG ARG A 26 -10.894 -7.617 -16.831 1.00 43.45 C ATOM 456 CD ARG A 26 -12.181 -7.399 -17.611 1.00 42.35 C ATOM 457 NE ARG A 26 -12.639 -8.622 -18.264 1.00 71.21 N ATOM 458 CZ ARG A 26 -13.209 -9.632 -17.616 1.00 2.13 C ATOM 459 NH1 ARG A 26 -13.390 -9.564 -16.304 1.00 64.00 N ATOM 460 NH2 ARG A 26 -13.599 -10.712 -18.280 1.00 34.33 N ATOM 0 H ARG A 26 -7.849 -8.483 -18.546 1.00 70.41 H new ATOM 0 HA ARG A 26 -7.846 -6.373 -16.782 1.00 62.25 H new ATOM 0 HB2 ARG A 26 -9.807 -6.064 -17.824 1.00 44.21 H new ATOM 0 HB3 ARG A 26 -9.641 -7.643 -18.565 1.00 44.21 H new ATOM 0 HG2 ARG A 26 -10.778 -8.677 -16.607 1.00 43.45 H new ATOM 0 HG3 ARG A 26 -10.953 -7.094 -15.876 1.00 43.45 H new ATOM 0 HD2 ARG A 26 -12.957 -7.036 -16.937 1.00 42.35 H new ATOM 0 HD3 ARG A 26 -12.023 -6.625 -18.362 1.00 42.35 H new ATOM 0 HE ARG A 26 -12.514 -8.705 -19.273 1.00 71.21 H new ATOM 0 HH11 ARG A 26 -13.091 -8.735 -15.790 1.00 64.00 H new ATOM 0 HH12 ARG A 26 -13.828 -10.341 -15.809 1.00 64.00 H new ATOM 0 HH21 ARG A 26 -13.461 -10.768 -19.289 1.00 34.33 H new ATOM 0 HH22 ARG A 26 -14.037 -11.487 -17.781 1.00 34.33 H new TER 474 ARG A 26