USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 hydrogens (4 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 14 SEP H2 : A 14 SEP N : A 13 MET C :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -177:sc= -2.52 (180deg=-2.74!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -148:sc= -1.64 (180deg=-3.07!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0886 X(o=-0.089,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.315 -0.034 0.101 1.00 63.01 N ATOM 2 CA LYS A 1 2.056 -0.026 -1.155 1.00 71.11 C ATOM 3 C LYS A 1 2.896 1.240 -1.283 1.00 42.52 C ATOM 4 O LYS A 1 3.955 1.234 -1.912 1.00 5.02 O ATOM 5 CB LYS A 1 1.093 -0.134 -2.340 1.00 12.15 C ATOM 6 CG LYS A 1 -0.367 -0.227 -1.930 1.00 41.41 C ATOM 7 CD LYS A 1 -0.926 1.133 -1.547 1.00 1.33 C ATOM 8 CE LYS A 1 -2.303 1.360 -2.151 1.00 13.23 C ATOM 9 NZ LYS A 1 -3.264 1.905 -1.152 1.00 31.22 N ATOM 0 H1 LYS A 1 0.791 -0.928 0.189 1.00 63.01 H new ATOM 0 H2 LYS A 1 1.979 0.058 0.896 1.00 63.01 H new ATOM 0 H3 LYS A 1 0.646 0.762 0.115 1.00 63.01 H new ATOM 0 HA LYS A 1 2.725 -0.887 -1.159 1.00 71.11 H new ATOM 0 HB2 LYS A 1 1.226 0.734 -2.986 1.00 12.15 H new ATOM 0 HB3 LYS A 1 1.353 -1.013 -2.930 1.00 12.15 H new ATOM 0 HG2 LYS A 1 -0.951 -0.643 -2.751 1.00 41.41 H new ATOM 0 HG3 LYS A 1 -0.467 -0.913 -1.088 1.00 41.41 H new ATOM 0 HD2 LYS A 1 -0.987 1.210 -0.461 1.00 1.33 H new ATOM 0 HD3 LYS A 1 -0.246 1.915 -1.885 1.00 1.33 H new ATOM 0 HE2 LYS A 1 -2.222 2.050 -2.991 1.00 13.23 H new ATOM 0 HE3 LYS A 1 -2.685 0.419 -2.547 1.00 13.23 H new ATOM 0 HZ1 LYS A 1 -4.191 2.046 -1.603 1.00 31.22 H new ATOM 0 HZ2 LYS A 1 -3.361 1.235 -0.362 1.00 31.22 H new ATOM 0 HZ3 LYS A 1 -2.912 2.815 -0.792 1.00 31.22 H new ATOM 23 N LEU A 2 2.419 2.325 -0.683 1.00 35.01 N ATOM 24 CA LEU A 2 3.127 3.599 -0.729 1.00 10.44 C ATOM 25 C LEU A 2 4.588 3.425 -0.326 1.00 51.11 C ATOM 26 O LEU A 2 4.898 3.208 0.844 1.00 3.24 O ATOM 27 CB LEU A 2 2.450 4.615 0.193 1.00 11.13 C ATOM 28 CG LEU A 2 1.202 5.300 -0.365 1.00 10.45 C ATOM 29 CD1 LEU A 2 0.281 4.282 -1.018 1.00 33.01 C ATOM 30 CD2 LEU A 2 0.471 6.055 0.736 1.00 33.13 C ATOM 0 H LEU A 2 1.544 2.348 -0.159 1.00 35.01 H new ATOM 0 HA LEU A 2 3.093 3.968 -1.754 1.00 10.44 H new ATOM 0 HB2 LEU A 2 2.179 4.110 1.120 1.00 11.13 H new ATOM 0 HB3 LEU A 2 3.178 5.384 0.450 1.00 11.13 H new ATOM 0 HG LEU A 2 1.513 6.017 -1.125 1.00 10.45 H new ATOM 0 HD11 LEU A 2 -0.602 4.788 -1.409 1.00 33.01 H new ATOM 0 HD12 LEU A 2 0.807 3.787 -1.834 1.00 33.01 H new ATOM 0 HD13 LEU A 2 -0.023 3.540 -0.279 1.00 33.01 H new ATOM 0 HD21 LEU A 2 -0.415 6.536 0.321 1.00 33.13 H new ATOM 0 HD22 LEU A 2 0.172 5.358 1.519 1.00 33.13 H new ATOM 0 HD23 LEU A 2 1.131 6.812 1.158 1.00 33.13 H new ATOM 42 N GLY A 3 5.482 3.524 -1.305 1.00 61.42 N ATOM 43 CA GLY A 3 6.900 3.376 -1.033 1.00 11.34 C ATOM 44 C GLY A 3 7.497 2.158 -1.709 1.00 32.14 C ATOM 45 O GLY A 3 8.701 2.105 -1.958 1.00 43.01 O ATOM 0 H GLY A 3 5.250 3.704 -2.282 1.00 61.42 H new ATOM 0 HA2 GLY A 3 7.426 4.269 -1.370 1.00 11.34 H new ATOM 0 HA3 GLY A 3 7.054 3.302 0.043 1.00 11.34 H new ATOM 49 N PHE A 4 6.653 1.175 -2.005 1.00 22.22 N ATOM 50 CA PHE A 4 7.105 -0.051 -2.654 1.00 12.43 C ATOM 51 C PHE A 4 7.116 0.110 -4.171 1.00 60.11 C ATOM 52 O PHE A 4 8.077 -0.271 -4.840 1.00 31.41 O ATOM 53 CB PHE A 4 6.204 -1.223 -2.260 1.00 71.12 C ATOM 54 CG PHE A 4 5.390 -1.763 -3.401 1.00 52.32 C ATOM 55 CD1 PHE A 4 5.929 -2.693 -4.275 1.00 40.13 C ATOM 56 CD2 PHE A 4 4.085 -1.340 -3.600 1.00 22.45 C ATOM 57 CE1 PHE A 4 5.182 -3.190 -5.326 1.00 62.44 C ATOM 58 CE2 PHE A 4 3.333 -1.835 -4.649 1.00 3.32 C ATOM 59 CZ PHE A 4 3.882 -2.762 -5.513 1.00 4.23 C ATOM 0 H PHE A 4 5.653 1.203 -1.806 1.00 22.22 H new ATOM 0 HA PHE A 4 8.122 -0.256 -2.321 1.00 12.43 H new ATOM 0 HB2 PHE A 4 6.821 -2.024 -1.853 1.00 71.12 H new ATOM 0 HB3 PHE A 4 5.532 -0.903 -1.464 1.00 71.12 H new ATOM 0 HD1 PHE A 4 6.944 -3.033 -4.133 1.00 40.13 H new ATOM 0 HD2 PHE A 4 3.651 -0.615 -2.928 1.00 22.45 H new ATOM 0 HE1 PHE A 4 5.615 -3.913 -6.001 1.00 62.44 H new ATOM 0 HE2 PHE A 4 2.317 -1.497 -4.793 1.00 3.32 H new ATOM 0 HZ PHE A 4 3.296 -3.151 -6.333 1.00 4.23 H new ATOM 69 N PHE A 5 6.041 0.676 -4.708 1.00 55.32 N ATOM 70 CA PHE A 5 5.925 0.886 -6.147 1.00 13.34 C ATOM 71 C PHE A 5 6.670 2.147 -6.574 1.00 1.42 C ATOM 72 O PHE A 5 7.122 2.259 -7.714 1.00 2.55 O ATOM 73 CB PHE A 5 4.453 0.988 -6.552 1.00 13.44 C ATOM 74 CG PHE A 5 3.727 2.127 -5.893 1.00 45.25 C ATOM 75 CD1 PHE A 5 3.721 3.387 -6.470 1.00 11.20 C ATOM 76 CD2 PHE A 5 3.052 1.938 -4.699 1.00 31.32 C ATOM 77 CE1 PHE A 5 3.055 4.437 -5.866 1.00 30.10 C ATOM 78 CE2 PHE A 5 2.384 2.984 -4.090 1.00 72.43 C ATOM 79 CZ PHE A 5 2.385 4.235 -4.675 1.00 74.44 C ATOM 0 H PHE A 5 5.237 0.998 -4.169 1.00 55.32 H new ATOM 0 HA PHE A 5 6.375 0.031 -6.651 1.00 13.34 H new ATOM 0 HB2 PHE A 5 4.389 1.105 -7.634 1.00 13.44 H new ATOM 0 HB3 PHE A 5 3.950 0.054 -6.302 1.00 13.44 H new ATOM 0 HD1 PHE A 5 4.242 3.550 -7.402 1.00 11.20 H new ATOM 0 HD2 PHE A 5 3.047 0.961 -4.238 1.00 31.32 H new ATOM 0 HE1 PHE A 5 3.058 5.415 -6.325 1.00 30.10 H new ATOM 0 HE2 PHE A 5 1.862 2.823 -3.158 1.00 72.43 H new ATOM 0 HZ PHE A 5 1.863 5.054 -4.202 1.00 74.44 H new ATOM 89 N LYS A 6 6.794 3.095 -5.651 1.00 51.41 N ATOM 90 CA LYS A 6 7.484 4.349 -5.929 1.00 44.14 C ATOM 91 C LYS A 6 8.970 4.109 -6.175 1.00 65.24 C ATOM 92 O LYS A 6 9.582 4.759 -7.024 1.00 32.24 O ATOM 93 CB LYS A 6 7.301 5.326 -4.766 1.00 34.44 C ATOM 94 CG LYS A 6 6.788 6.690 -5.192 1.00 1.41 C ATOM 95 CD LYS A 6 5.402 6.598 -5.807 1.00 52.22 C ATOM 96 CE LYS A 6 4.935 7.946 -6.335 1.00 4.43 C ATOM 97 NZ LYS A 6 5.261 8.121 -7.777 1.00 63.53 N ATOM 0 H LYS A 6 6.425 3.018 -4.703 1.00 51.41 H new ATOM 0 HA LYS A 6 7.049 4.781 -6.830 1.00 44.14 H new ATOM 0 HB2 LYS A 6 6.606 4.894 -4.046 1.00 34.44 H new ATOM 0 HB3 LYS A 6 8.255 5.450 -4.253 1.00 34.44 H new ATOM 0 HG2 LYS A 6 6.760 7.355 -4.329 1.00 1.41 H new ATOM 0 HG3 LYS A 6 7.478 7.130 -5.912 1.00 1.41 H new ATOM 0 HD2 LYS A 6 5.411 5.871 -6.619 1.00 52.22 H new ATOM 0 HD3 LYS A 6 4.695 6.234 -5.061 1.00 52.22 H new ATOM 0 HE2 LYS A 6 3.858 8.038 -6.192 1.00 4.43 H new ATOM 0 HE3 LYS A 6 5.403 8.744 -5.758 1.00 4.43 H new ATOM 0 HZ1 LYS A 6 4.926 9.052 -8.098 1.00 63.53 H new ATOM 0 HZ2 LYS A 6 6.291 8.058 -7.910 1.00 63.53 H new ATOM 0 HZ3 LYS A 6 4.794 7.375 -8.331 1.00 63.53 H new ATOM 111 N ARG A 7 9.545 3.171 -5.430 1.00 20.15 N ATOM 112 CA ARG A 7 10.959 2.845 -5.567 1.00 44.14 C ATOM 113 C ARG A 7 11.184 1.875 -6.724 1.00 34.14 C ATOM 114 O ARG A 7 12.217 1.919 -7.391 1.00 74.00 O ATOM 115 CB ARG A 7 11.494 2.239 -4.268 1.00 41.43 C ATOM 116 CG ARG A 7 13.009 2.286 -4.153 1.00 11.43 C ATOM 117 CD ARG A 7 13.555 1.037 -3.479 1.00 42.31 C ATOM 118 NE ARG A 7 14.374 1.358 -2.313 1.00 33.21 N ATOM 119 CZ ARG A 7 15.150 0.475 -1.695 1.00 31.33 C ATOM 120 NH1 ARG A 7 15.213 -0.776 -2.129 1.00 61.25 N ATOM 121 NH2 ARG A 7 15.865 0.842 -0.639 1.00 43.54 N ATOM 0 H ARG A 7 9.053 2.623 -4.725 1.00 20.15 H new ATOM 0 HA ARG A 7 11.499 3.768 -5.778 1.00 44.14 H new ATOM 0 HB2 ARG A 7 11.057 2.770 -3.422 1.00 41.43 H new ATOM 0 HB3 ARG A 7 11.165 1.202 -4.198 1.00 41.43 H new ATOM 0 HG2 ARG A 7 13.447 2.386 -5.146 1.00 11.43 H new ATOM 0 HG3 ARG A 7 13.305 3.167 -3.583 1.00 11.43 H new ATOM 0 HD2 ARG A 7 12.726 0.397 -3.175 1.00 42.31 H new ATOM 0 HD3 ARG A 7 14.150 0.469 -4.195 1.00 42.31 H new ATOM 0 HE ARG A 7 14.349 2.312 -1.954 1.00 33.21 H new ATOM 0 HH11 ARG A 7 14.665 -1.063 -2.940 1.00 61.25 H new ATOM 0 HH12 ARG A 7 15.810 -1.452 -1.652 1.00 61.25 H new ATOM 0 HH21 ARG A 7 15.819 1.803 -0.301 1.00 43.54 H new ATOM 0 HH22 ARG A 7 16.461 0.163 -0.165 1.00 43.54 H new ATOM 135 N GLN A 8 10.209 1.000 -6.953 1.00 3.50 N ATOM 136 CA GLN A 8 10.302 0.019 -8.027 1.00 53.15 C ATOM 137 C GLN A 8 9.991 0.658 -9.377 1.00 13.42 C ATOM 138 O GLN A 8 10.407 0.159 -10.422 1.00 72.23 O ATOM 139 CB GLN A 8 9.343 -1.144 -7.768 1.00 20.31 C ATOM 140 CG GLN A 8 9.935 -2.505 -8.097 1.00 72.23 C ATOM 141 CD GLN A 8 8.888 -3.500 -8.559 1.00 24.43 C ATOM 142 OE1 GLN A 8 7.966 -3.838 -7.816 1.00 22.30 O ATOM 143 NE2 GLN A 8 9.026 -3.976 -9.791 1.00 12.21 N ATOM 0 H GLN A 8 9.347 0.951 -6.410 1.00 3.50 H new ATOM 0 HA GLN A 8 11.324 -0.360 -8.051 1.00 53.15 H new ATOM 0 HB2 GLN A 8 9.044 -1.131 -6.720 1.00 20.31 H new ATOM 0 HB3 GLN A 8 8.439 -0.997 -8.359 1.00 20.31 H new ATOM 0 HG2 GLN A 8 10.690 -2.390 -8.875 1.00 72.23 H new ATOM 0 HG3 GLN A 8 10.442 -2.899 -7.216 1.00 72.23 H new ATOM 0 HE21 GLN A 8 9.806 -3.668 -10.372 1.00 12.21 H new ATOM 0 HE22 GLN A 8 8.352 -4.649 -10.156 1.00 12.21 H new ATOM 152 N TYR A 9 9.257 1.765 -9.346 1.00 52.21 N ATOM 153 CA TYR A 9 8.888 2.471 -10.567 1.00 55.42 C ATOM 154 C TYR A 9 10.004 3.411 -11.012 1.00 62.11 C ATOM 155 O TYR A 9 10.232 3.602 -12.207 1.00 4.13 O ATOM 156 CB TYR A 9 7.596 3.262 -10.353 1.00 53.01 C ATOM 157 CG TYR A 9 6.346 2.415 -10.437 1.00 62.33 C ATOM 158 CD1 TYR A 9 6.400 1.041 -10.239 1.00 60.43 C ATOM 159 CD2 TYR A 9 5.111 2.989 -10.714 1.00 24.21 C ATOM 160 CE1 TYR A 9 5.261 0.263 -10.316 1.00 60.20 C ATOM 161 CE2 TYR A 9 3.967 2.219 -10.791 1.00 71.11 C ATOM 162 CZ TYR A 9 4.047 0.856 -10.592 1.00 10.41 C ATOM 163 OH TYR A 9 2.910 0.085 -10.668 1.00 11.22 O ATOM 0 H TYR A 9 8.906 2.192 -8.489 1.00 52.21 H new ATOM 0 HA TYR A 9 8.728 1.730 -11.350 1.00 55.42 H new ATOM 0 HB2 TYR A 9 7.633 3.744 -9.376 1.00 53.01 H new ATOM 0 HB3 TYR A 9 7.538 4.055 -11.098 1.00 53.01 H new ATOM 0 HD1 TYR A 9 7.349 0.573 -10.021 1.00 60.43 H new ATOM 0 HD2 TYR A 9 5.045 4.055 -10.872 1.00 24.21 H new ATOM 0 HE1 TYR A 9 5.321 -0.804 -10.161 1.00 60.20 H new ATOM 0 HE2 TYR A 9 3.015 2.681 -11.006 1.00 71.11 H new ATOM 0 HH TYR A 9 2.140 0.657 -10.869 1.00 11.22 H new ATOM 173 N LYS A 10 10.699 3.995 -10.042 1.00 14.15 N ATOM 174 CA LYS A 10 11.794 4.914 -10.330 1.00 34.32 C ATOM 175 C LYS A 10 13.062 4.150 -10.699 1.00 15.25 C ATOM 176 O LYS A 10 13.963 4.696 -11.334 1.00 43.15 O ATOM 177 CB LYS A 10 12.061 5.815 -9.123 1.00 3.44 C ATOM 178 CG LYS A 10 11.088 6.975 -9.002 1.00 0.21 C ATOM 179 CD LYS A 10 11.339 7.785 -7.741 1.00 2.10 C ATOM 180 CE LYS A 10 11.542 9.259 -8.057 1.00 5.05 C ATOM 181 NZ LYS A 10 10.254 9.948 -8.344 1.00 73.52 N ATOM 0 H LYS A 10 10.523 3.848 -9.048 1.00 14.15 H new ATOM 0 HA LYS A 10 11.503 5.532 -11.179 1.00 34.32 H new ATOM 0 HB2 LYS A 10 12.012 5.215 -8.214 1.00 3.44 H new ATOM 0 HB3 LYS A 10 13.075 6.208 -9.191 1.00 3.44 H new ATOM 0 HG2 LYS A 10 11.181 7.621 -9.875 1.00 0.21 H new ATOM 0 HG3 LYS A 10 10.067 6.595 -8.994 1.00 0.21 H new ATOM 0 HD2 LYS A 10 10.496 7.671 -7.060 1.00 2.10 H new ATOM 0 HD3 LYS A 10 12.219 7.397 -7.227 1.00 2.10 H new ATOM 0 HE2 LYS A 10 12.035 9.746 -7.215 1.00 5.05 H new ATOM 0 HE3 LYS A 10 12.206 9.358 -8.916 1.00 5.05 H new ATOM 0 HZ1 LYS A 10 10.436 10.950 -8.554 1.00 73.52 H new ATOM 0 HZ2 LYS A 10 9.796 9.500 -9.163 1.00 73.52 H new ATOM 0 HZ3 LYS A 10 9.630 9.876 -7.515 1.00 73.52 H new ATOM 195 N ASP A 11 13.123 2.886 -10.297 1.00 31.53 N ATOM 196 CA ASP A 11 14.280 2.046 -10.587 1.00 55.24 C ATOM 197 C ASP A 11 14.183 1.455 -11.990 1.00 43.35 C ATOM 198 O ASP A 11 15.198 1.152 -12.617 1.00 73.25 O ATOM 199 CB ASP A 11 14.394 0.924 -9.555 1.00 25.14 C ATOM 200 CG ASP A 11 15.700 0.162 -9.671 1.00 31.23 C ATOM 201 OD1 ASP A 11 16.732 0.796 -9.972 1.00 1.42 O ATOM 202 OD2 ASP A 11 15.689 -1.070 -9.461 1.00 41.54 O ATOM 0 H ASP A 11 12.385 2.420 -9.769 1.00 31.53 H new ATOM 0 HA ASP A 11 15.173 2.669 -10.535 1.00 55.24 H new ATOM 0 HB2 ASP A 11 14.310 1.346 -8.553 1.00 25.14 H new ATOM 0 HB3 ASP A 11 13.561 0.233 -9.681 1.00 25.14 H new ATOM 207 N MET A 12 12.957 1.294 -12.476 1.00 72.12 N ATOM 208 CA MET A 12 12.729 0.739 -13.805 1.00 55.24 C ATOM 209 C MET A 12 12.704 1.843 -14.858 1.00 63.33 C ATOM 210 O MET A 12 12.957 1.594 -16.037 1.00 11.32 O ATOM 211 CB MET A 12 11.413 -0.041 -13.837 1.00 12.21 C ATOM 212 CG MET A 12 10.196 0.806 -13.500 1.00 62.01 C ATOM 213 SD MET A 12 8.649 -0.105 -13.663 1.00 31.51 S ATOM 214 CE MET A 12 8.830 -1.316 -12.355 1.00 61.25 C ATOM 0 H MET A 12 12.106 1.540 -11.970 1.00 72.12 H new ATOM 0 HA MET A 12 13.551 0.061 -14.034 1.00 55.24 H new ATOM 0 HB2 MET A 12 11.281 -0.474 -14.829 1.00 12.21 H new ATOM 0 HB3 MET A 12 11.475 -0.870 -13.133 1.00 12.21 H new ATOM 0 HG2 MET A 12 10.288 1.178 -12.480 1.00 62.01 H new ATOM 0 HG3 MET A 12 10.171 1.677 -14.155 1.00 62.01 H new ATOM 0 HE1 MET A 12 8.327 -2.239 -12.642 1.00 61.25 H new ATOM 0 HE2 MET A 12 9.888 -1.516 -12.188 1.00 61.25 H new ATOM 0 HE3 MET A 12 8.385 -0.930 -11.438 1.00 61.25 H new ATOM 224 N MET A 13 12.398 3.061 -14.425 1.00 4.31 N ATOM 225 CA MET A 13 12.342 4.202 -15.331 1.00 43.51 C ATOM 226 C MET A 13 13.744 4.713 -15.649 1.00 51.44 C ATOM 227 O MET A 13 13.918 5.589 -16.497 1.00 10.24 O ATOM 228 CB MET A 13 11.504 5.326 -14.719 1.00 0.31 C ATOM 229 CG MET A 13 12.273 6.189 -13.732 1.00 12.34 C ATOM 230 SD MET A 13 12.903 7.705 -14.478 1.00 23.23 S ATOM 231 CE MET A 13 13.919 8.341 -13.146 1.00 75.22 C ATOM 0 H MET A 13 12.185 3.283 -13.453 1.00 4.31 H new ATOM 0 HA MET A 13 11.874 3.874 -16.259 1.00 43.51 H new ATOM 0 HB2 MET A 13 11.119 5.958 -15.519 1.00 0.31 H new ATOM 0 HB3 MET A 13 10.641 4.891 -14.214 1.00 0.31 H new ATOM 0 HG2 MET A 13 11.623 6.444 -12.895 1.00 12.34 H new ATOM 0 HG3 MET A 13 13.106 5.615 -13.326 1.00 12.34 H new ATOM 0 HE1 MET A 13 14.379 9.280 -13.455 1.00 75.22 H new ATOM 0 HE2 MET A 13 13.299 8.513 -12.266 1.00 75.22 H new ATOM 0 HE3 MET A 13 14.698 7.618 -12.905 1.00 75.22 H new HETATM 241 N SEP A 14 14.740 4.161 -14.965 1.00 22.34 N HETATM 242 CA SEP A 14 16.126 4.564 -15.172 1.00 21.22 C HETATM 243 CB SEP A 14 16.866 4.628 -13.834 1.00 41.33 C HETATM 244 OG SEP A 14 18.258 4.809 -14.030 1.00 11.33 O HETATM 245 C SEP A 14 16.838 3.597 -16.114 1.00 10.44 C HETATM 246 O SEP A 14 17.685 4.001 -16.909 1.00 42.23 O HETATM 0 HB3 SEP A 14 16.470 5.448 -13.235 1.00 41.33 H new HETATM 0 HB2 SEP A 14 16.691 3.710 -13.273 1.00 41.33 H new HETATM 0 HA SEP A 14 16.127 5.554 -15.627 1.00 21.22 H new HETATM 0 H SEP A 14 14.400 3.969 -14.023 1.00 22.34 H new ATOM 251 N GLU A 15 16.487 2.319 -16.016 1.00 34.00 N ATOM 252 CA GLU A 15 17.092 1.294 -16.858 1.00 44.54 C ATOM 253 C GLU A 15 16.168 0.925 -18.015 1.00 62.21 C ATOM 254 O GLU A 15 16.625 0.622 -19.116 1.00 60.35 O ATOM 255 CB GLU A 15 17.416 0.048 -16.031 1.00 51.44 C ATOM 256 CG GLU A 15 18.777 0.102 -15.358 1.00 33.44 C ATOM 257 CD GLU A 15 18.677 0.148 -13.845 1.00 43.22 C ATOM 258 OE1 GLU A 15 18.589 1.263 -13.290 1.00 1.01 O ATOM 259 OE2 GLU A 15 18.688 -0.931 -13.217 1.00 74.31 O ATOM 0 H GLU A 15 15.787 1.969 -15.362 1.00 34.00 H new ATOM 0 HA GLU A 15 18.017 1.698 -17.270 1.00 44.54 H new ATOM 0 HB2 GLU A 15 16.648 -0.082 -15.269 1.00 51.44 H new ATOM 0 HB3 GLU A 15 17.374 -0.828 -16.678 1.00 51.44 H new ATOM 0 HG2 GLU A 15 19.360 -0.770 -15.654 1.00 33.44 H new ATOM 0 HG3 GLU A 15 19.318 0.981 -15.710 1.00 33.44 H new ATOM 266 N GLY A 16 14.864 0.952 -17.755 1.00 64.24 N ATOM 267 CA GLY A 16 13.896 0.617 -18.783 1.00 42.12 C ATOM 268 C GLY A 16 13.982 -0.835 -19.210 1.00 12.05 C ATOM 269 O GLY A 16 13.411 -1.225 -20.227 1.00 35.32 O ATOM 0 H GLY A 16 14.461 1.200 -16.851 1.00 64.24 H new ATOM 0 HA2 GLY A 16 12.892 0.825 -18.414 1.00 42.12 H new ATOM 0 HA3 GLY A 16 14.056 1.258 -19.650 1.00 42.12 H new ATOM 273 N GLY A 17 14.700 -1.638 -18.430 1.00 12.01 N ATOM 274 CA GLY A 17 14.847 -3.046 -18.750 1.00 52.20 C ATOM 275 C GLY A 17 16.299 -3.465 -18.870 1.00 54.40 C ATOM 276 O GLY A 17 16.795 -4.288 -18.101 1.00 1.21 O ATOM 0 H GLY A 17 15.182 -1.339 -17.583 1.00 12.01 H new ATOM 0 HA2 GLY A 17 14.362 -3.643 -17.978 1.00 52.20 H new ATOM 0 HA3 GLY A 17 14.332 -3.258 -19.687 1.00 52.20 H new ATOM 280 N PRO A 18 17.004 -2.891 -19.856 1.00 63.53 N ATOM 281 CA PRO A 18 18.418 -3.196 -20.098 1.00 54.25 C ATOM 282 C PRO A 18 19.324 -2.651 -19.000 1.00 44.13 C ATOM 283 O PRO A 18 18.892 -1.915 -18.113 1.00 51.11 O ATOM 284 CB PRO A 18 18.708 -2.496 -21.428 1.00 44.14 C ATOM 285 CG PRO A 18 17.711 -1.391 -21.501 1.00 63.30 C ATOM 286 CD PRO A 18 16.477 -1.902 -20.811 1.00 12.24 C ATOM 0 HA PRO A 18 18.607 -4.269 -20.115 1.00 54.25 H new ATOM 0 HB2 PRO A 18 19.728 -2.112 -21.459 1.00 44.14 H new ATOM 0 HB3 PRO A 18 18.600 -3.182 -22.268 1.00 44.14 H new ATOM 0 HG2 PRO A 18 18.088 -0.492 -21.012 1.00 63.30 H new ATOM 0 HG3 PRO A 18 17.498 -1.125 -22.536 1.00 63.30 H new ATOM 0 HD2 PRO A 18 15.939 -1.101 -20.304 1.00 12.24 H new ATOM 0 HD3 PRO A 18 15.781 -2.356 -21.517 1.00 12.24 H new ATOM 294 N PRO A 19 20.613 -3.019 -19.059 1.00 10.30 N ATOM 295 CA PRO A 19 21.608 -2.577 -18.077 1.00 52.21 C ATOM 296 C PRO A 19 21.925 -1.090 -18.202 1.00 32.52 C ATOM 297 O PRO A 19 23.054 -0.710 -18.507 1.00 62.23 O ATOM 298 CB PRO A 19 22.841 -3.417 -18.419 1.00 32.12 C ATOM 299 CG PRO A 19 22.678 -3.760 -19.859 1.00 62.23 C ATOM 300 CD PRO A 19 21.198 -3.894 -20.089 1.00 1.14 C ATOM 0 HA PRO A 19 21.257 -2.708 -17.053 1.00 52.21 H new ATOM 0 HB2 PRO A 19 23.761 -2.858 -18.247 1.00 32.12 H new ATOM 0 HB3 PRO A 19 22.893 -4.314 -17.802 1.00 32.12 H new ATOM 0 HG2 PRO A 19 23.103 -2.984 -20.495 1.00 62.23 H new ATOM 0 HG3 PRO A 19 23.196 -4.688 -20.100 1.00 62.23 H new ATOM 0 HD2 PRO A 19 20.917 -3.577 -21.093 1.00 1.14 H new ATOM 0 HD3 PRO A 19 20.865 -4.926 -19.976 1.00 1.14 H new ATOM 308 N GLY A 20 20.920 -0.253 -17.963 1.00 32.45 N ATOM 309 CA GLY A 20 21.112 1.182 -18.053 1.00 5.11 C ATOM 310 C GLY A 20 21.273 1.657 -19.484 1.00 31.35 C ATOM 311 O GLY A 20 22.110 2.511 -19.771 1.00 4.32 O ATOM 0 H GLY A 20 19.976 -0.544 -17.709 1.00 32.45 H new ATOM 0 HA2 GLY A 20 20.260 1.689 -17.599 1.00 5.11 H new ATOM 0 HA3 GLY A 20 21.994 1.464 -17.478 1.00 5.11 H new ATOM 315 N ALA A 21 20.469 1.100 -20.384 1.00 22.23 N ATOM 316 CA ALA A 21 20.526 1.472 -21.792 1.00 32.51 C ATOM 317 C ALA A 21 19.474 2.524 -22.125 1.00 34.14 C ATOM 318 O ALA A 21 19.805 3.651 -22.489 1.00 52.53 O ATOM 319 CB ALA A 21 20.342 0.243 -22.670 1.00 32.41 C ATOM 0 H ALA A 21 19.771 0.390 -20.163 1.00 22.23 H new ATOM 0 HA ALA A 21 21.508 1.903 -21.989 1.00 32.51 H new ATOM 0 HB1 ALA A 21 20.387 0.535 -23.719 1.00 32.41 H new ATOM 0 HB2 ALA A 21 21.134 -0.476 -22.460 1.00 32.41 H new ATOM 0 HB3 ALA A 21 19.374 -0.212 -22.461 1.00 32.41 H new ATOM 325 N GLU A 22 18.205 2.147 -21.997 1.00 1.11 N ATOM 326 CA GLU A 22 17.105 3.060 -22.286 1.00 61.51 C ATOM 327 C GLU A 22 16.344 3.415 -21.012 1.00 40.21 C ATOM 328 O GLU A 22 15.643 2.590 -20.427 1.00 32.42 O ATOM 329 CB GLU A 22 16.150 2.436 -23.306 1.00 64.32 C ATOM 330 CG GLU A 22 15.838 3.345 -24.483 1.00 13.14 C ATOM 331 CD GLU A 22 17.084 3.790 -25.223 1.00 53.32 C ATOM 332 OE1 GLU A 22 17.982 2.948 -25.432 1.00 31.12 O ATOM 333 OE2 GLU A 22 17.161 4.980 -25.594 1.00 1.23 O ATOM 0 H GLU A 22 17.914 1.217 -21.696 1.00 1.11 H new ATOM 0 HA GLU A 22 17.526 3.974 -22.704 1.00 61.51 H new ATOM 0 HB2 GLU A 22 16.585 1.509 -23.679 1.00 64.32 H new ATOM 0 HB3 GLU A 22 15.219 2.172 -22.805 1.00 64.32 H new ATOM 0 HG2 GLU A 22 15.176 2.823 -25.174 1.00 13.14 H new ATOM 0 HG3 GLU A 22 15.299 4.223 -24.126 1.00 13.14 H new ATOM 340 N PRO A 23 16.485 4.674 -20.571 1.00 41.01 N ATOM 341 CA PRO A 23 15.819 5.169 -19.362 1.00 62.35 C ATOM 342 C PRO A 23 14.310 5.297 -19.543 1.00 45.01 C ATOM 343 O PRO A 23 13.839 6.123 -20.324 1.00 75.43 O ATOM 344 CB PRO A 23 16.451 6.546 -19.148 1.00 1.22 C ATOM 345 CG PRO A 23 16.903 6.971 -20.502 1.00 53.04 C ATOM 346 CD PRO A 23 17.305 5.712 -21.219 1.00 21.43 C ATOM 0 HA PRO A 23 15.947 4.490 -18.519 1.00 62.35 H new ATOM 0 HB2 PRO A 23 15.732 7.251 -18.732 1.00 1.22 H new ATOM 0 HB3 PRO A 23 17.287 6.494 -18.450 1.00 1.22 H new ATOM 0 HG2 PRO A 23 16.105 7.486 -21.036 1.00 53.04 H new ATOM 0 HG3 PRO A 23 17.740 7.665 -20.434 1.00 53.04 H new ATOM 0 HD2 PRO A 23 17.101 5.776 -22.288 1.00 21.43 H new ATOM 0 HD3 PRO A 23 18.370 5.509 -21.109 1.00 21.43 H new ATOM 354 N GLN A 24 13.560 4.476 -18.816 1.00 20.22 N ATOM 355 CA GLN A 24 12.104 4.499 -18.897 1.00 64.41 C ATOM 356 C GLN A 24 11.522 5.539 -17.946 1.00 22.33 C ATOM 357 O GLN A 24 10.306 5.721 -17.877 1.00 42.10 O ATOM 358 CB GLN A 24 11.533 3.117 -18.573 1.00 52.21 C ATOM 359 CG GLN A 24 11.277 2.261 -19.803 1.00 14.11 C ATOM 360 CD GLN A 24 10.145 2.794 -20.659 1.00 72.33 C ATOM 361 OE1 GLN A 24 9.126 3.255 -20.145 1.00 13.32 O ATOM 362 NE2 GLN A 24 10.318 2.733 -21.974 1.00 60.35 N ATOM 0 H GLN A 24 13.936 3.787 -18.165 1.00 20.22 H new ATOM 0 HA GLN A 24 11.826 4.770 -19.915 1.00 64.41 H new ATOM 0 HB2 GLN A 24 12.225 2.593 -17.913 1.00 52.21 H new ATOM 0 HB3 GLN A 24 10.599 3.238 -18.024 1.00 52.21 H new ATOM 0 HG2 GLN A 24 12.187 2.210 -20.401 1.00 14.11 H new ATOM 0 HG3 GLN A 24 11.043 1.243 -19.491 1.00 14.11 H new ATOM 0 HE21 GLN A 24 11.179 2.343 -22.358 1.00 60.35 H new ATOM 0 HE22 GLN A 24 9.590 3.076 -22.601 1.00 60.35 H new TER 371 GLN A 24