USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 12 MET CE :methyl 178:sc= 0 (180deg=-0.0163) USER MOD Set 1.2: A 24 GLN :FLIP amide:sc= -1.63! F(o=-3.5,f=-1.6!) USER MOD Single : A 1 LYS N :NH3+ 171:sc= -0.621 (180deg=-0.947) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.0242 (180deg=-0.443) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.12) 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 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -25:sc= 0.716 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.716 -0.187 -0.074 1.00 24.33 N ATOM 2 CA LYS A 1 1.402 -0.188 -1.360 1.00 45.13 C ATOM 3 C LYS A 1 2.394 -1.344 -1.448 1.00 3.55 C ATOM 4 O LYS A 1 3.069 -1.521 -2.463 1.00 0.33 O ATOM 5 CB LYS A 1 2.131 1.141 -1.574 1.00 23.24 C ATOM 6 CG LYS A 1 2.881 1.627 -0.345 1.00 51.34 C ATOM 7 CD LYS A 1 4.245 2.188 -0.711 1.00 22.14 C ATOM 8 CE LYS A 1 4.638 3.339 0.203 1.00 33.32 C ATOM 9 NZ LYS A 1 5.135 2.856 1.521 1.00 35.43 N ATOM 0 H1 LYS A 1 0.163 0.688 0.024 1.00 24.33 H new ATOM 0 H2 LYS A 1 0.079 -1.007 -0.020 1.00 24.33 H new ATOM 0 H3 LYS A 1 1.416 -0.241 0.693 1.00 24.33 H new ATOM 0 HA LYS A 1 0.653 -0.315 -2.142 1.00 45.13 H new ATOM 0 HB2 LYS A 1 2.835 1.031 -2.399 1.00 23.24 H new ATOM 0 HB3 LYS A 1 1.407 1.900 -1.871 1.00 23.24 H new ATOM 0 HG2 LYS A 1 2.295 2.394 0.161 1.00 51.34 H new ATOM 0 HG3 LYS A 1 3.002 0.803 0.358 1.00 51.34 H new ATOM 0 HD2 LYS A 1 4.994 1.398 -0.646 1.00 22.14 H new ATOM 0 HD3 LYS A 1 4.233 2.531 -1.745 1.00 22.14 H new ATOM 0 HE2 LYS A 1 5.411 3.938 -0.279 1.00 33.32 H new ATOM 0 HE3 LYS A 1 3.778 3.991 0.356 1.00 33.32 H new ATOM 0 HZ1 LYS A 1 5.392 3.670 2.115 1.00 35.43 H new ATOM 0 HZ2 LYS A 1 4.389 2.306 1.993 1.00 35.43 H new ATOM 0 HZ3 LYS A 1 5.971 2.254 1.377 1.00 35.43 H new ATOM 23 N LEU A 2 2.477 -2.128 -0.379 1.00 0.14 N ATOM 24 CA LEU A 2 3.386 -3.268 -0.335 1.00 74.40 C ATOM 25 C LEU A 2 3.085 -4.248 -1.465 1.00 51.31 C ATOM 26 O LEU A 2 3.935 -5.050 -1.848 1.00 5.20 O ATOM 27 CB LEU A 2 3.278 -3.980 1.015 1.00 75.45 C ATOM 28 CG LEU A 2 4.569 -4.595 1.554 1.00 23.15 C ATOM 29 CD1 LEU A 2 4.995 -5.779 0.700 1.00 32.22 C ATOM 30 CD2 LEU A 2 5.675 -3.551 1.610 1.00 55.41 C ATOM 0 H LEU A 2 1.926 -1.995 0.469 1.00 0.14 H new ATOM 0 HA LEU A 2 4.403 -2.896 -0.462 1.00 74.40 H new ATOM 0 HB2 LEU A 2 2.904 -3.267 1.750 1.00 75.45 H new ATOM 0 HB3 LEU A 2 2.532 -4.770 0.928 1.00 75.45 H new ATOM 0 HG LEU A 2 4.382 -4.953 2.567 1.00 23.15 H new ATOM 0 HD11 LEU A 2 5.916 -6.203 1.100 1.00 32.22 H new ATOM 0 HD12 LEU A 2 4.211 -6.537 0.712 1.00 32.22 H new ATOM 0 HD13 LEU A 2 5.163 -5.447 -0.324 1.00 32.22 H new ATOM 0 HD21 LEU A 2 6.587 -4.007 1.996 1.00 55.41 H new ATOM 0 HD22 LEU A 2 5.860 -3.163 0.608 1.00 55.41 H new ATOM 0 HD23 LEU A 2 5.372 -2.735 2.266 1.00 55.41 H new ATOM 42 N GLY A 3 1.868 -4.175 -1.997 1.00 3.42 N ATOM 43 CA GLY A 3 1.478 -5.059 -3.079 1.00 54.44 C ATOM 44 C GLY A 3 2.340 -4.881 -4.313 1.00 41.22 C ATOM 45 O GLY A 3 2.347 -5.732 -5.203 1.00 21.14 O ATOM 0 H GLY A 3 1.146 -3.520 -1.698 1.00 3.42 H new ATOM 0 HA2 GLY A 3 1.543 -6.093 -2.740 1.00 54.44 H new ATOM 0 HA3 GLY A 3 0.436 -4.873 -3.338 1.00 54.44 H new ATOM 49 N PHE A 4 3.068 -3.771 -4.369 1.00 5.30 N ATOM 50 CA PHE A 4 3.937 -3.482 -5.505 1.00 33.34 C ATOM 51 C PHE A 4 5.267 -4.218 -5.373 1.00 32.30 C ATOM 52 O PHE A 4 5.849 -4.654 -6.366 1.00 71.44 O ATOM 53 CB PHE A 4 4.183 -1.976 -5.616 1.00 21.33 C ATOM 54 CG PHE A 4 5.614 -1.623 -5.904 1.00 2.34 C ATOM 55 CD1 PHE A 4 6.173 -1.895 -7.142 1.00 23.12 C ATOM 56 CD2 PHE A 4 6.400 -1.017 -4.936 1.00 62.34 C ATOM 57 CE1 PHE A 4 7.490 -1.571 -7.409 1.00 21.51 C ATOM 58 CE2 PHE A 4 7.718 -0.691 -5.198 1.00 14.11 C ATOM 59 CZ PHE A 4 8.263 -0.968 -6.436 1.00 51.52 C ATOM 0 H PHE A 4 3.074 -3.056 -3.641 1.00 5.30 H new ATOM 0 HA PHE A 4 3.438 -3.829 -6.410 1.00 33.34 H new ATOM 0 HB2 PHE A 4 3.551 -1.570 -6.406 1.00 21.33 H new ATOM 0 HB3 PHE A 4 3.879 -1.497 -4.686 1.00 21.33 H new ATOM 0 HD1 PHE A 4 5.573 -2.365 -7.907 1.00 23.12 H new ATOM 0 HD2 PHE A 4 5.978 -0.797 -3.966 1.00 62.34 H new ATOM 0 HE1 PHE A 4 7.914 -1.789 -8.378 1.00 21.51 H new ATOM 0 HE2 PHE A 4 8.320 -0.220 -4.435 1.00 14.11 H new ATOM 0 HZ PHE A 4 9.292 -0.714 -6.643 1.00 51.52 H new ATOM 69 N PHE A 5 5.743 -4.352 -4.139 1.00 75.34 N ATOM 70 CA PHE A 5 7.005 -5.034 -3.877 1.00 13.25 C ATOM 71 C PHE A 5 6.906 -6.516 -4.226 1.00 15.22 C ATOM 72 O PHE A 5 7.706 -7.038 -5.002 1.00 3.11 O ATOM 73 CB PHE A 5 7.401 -4.870 -2.408 1.00 10.22 C ATOM 74 CG PHE A 5 7.601 -3.439 -1.997 1.00 32.01 C ATOM 75 CD1 PHE A 5 6.515 -2.598 -1.816 1.00 73.03 C ATOM 76 CD2 PHE A 5 8.875 -2.935 -1.792 1.00 1.11 C ATOM 77 CE1 PHE A 5 6.695 -1.281 -1.438 1.00 0.11 C ATOM 78 CE2 PHE A 5 9.062 -1.619 -1.413 1.00 54.11 C ATOM 79 CZ PHE A 5 7.970 -0.791 -1.237 1.00 44.51 C ATOM 0 H PHE A 5 5.274 -3.997 -3.305 1.00 75.34 H new ATOM 0 HA PHE A 5 7.771 -4.582 -4.506 1.00 13.25 H new ATOM 0 HB2 PHE A 5 6.629 -5.316 -1.780 1.00 10.22 H new ATOM 0 HB3 PHE A 5 8.321 -5.425 -2.224 1.00 10.22 H new ATOM 0 HD1 PHE A 5 5.516 -2.976 -1.972 1.00 73.03 H new ATOM 0 HD2 PHE A 5 9.732 -3.578 -1.930 1.00 1.11 H new ATOM 0 HE1 PHE A 5 5.840 -0.636 -1.300 1.00 0.11 H new ATOM 0 HE2 PHE A 5 10.060 -1.238 -1.255 1.00 54.11 H new ATOM 0 HZ PHE A 5 8.114 0.238 -0.943 1.00 44.51 H new ATOM 89 N LYS A 6 5.917 -7.189 -3.647 1.00 23.23 N ATOM 90 CA LYS A 6 5.711 -8.611 -3.896 1.00 12.15 C ATOM 91 C LYS A 6 5.536 -8.883 -5.386 1.00 42.43 C ATOM 92 O LYS A 6 5.591 -10.030 -5.828 1.00 63.41 O ATOM 93 CB LYS A 6 4.485 -9.111 -3.128 1.00 72.22 C ATOM 94 CG LYS A 6 4.444 -8.652 -1.681 1.00 22.21 C ATOM 95 CD LYS A 6 5.827 -8.668 -1.052 1.00 2.02 C ATOM 96 CE LYS A 6 5.759 -8.970 0.437 1.00 12.14 C ATOM 97 NZ LYS A 6 7.032 -8.629 1.131 1.00 35.34 N ATOM 0 H LYS A 6 5.246 -6.772 -3.002 1.00 23.23 H new ATOM 0 HA LYS A 6 6.594 -9.147 -3.548 1.00 12.15 H new ATOM 0 HB2 LYS A 6 3.584 -8.766 -3.635 1.00 72.22 H new ATOM 0 HB3 LYS A 6 4.469 -10.201 -3.155 1.00 72.22 H new ATOM 0 HG2 LYS A 6 4.031 -7.644 -1.629 1.00 22.21 H new ATOM 0 HG3 LYS A 6 3.777 -9.299 -1.112 1.00 22.21 H new ATOM 0 HD2 LYS A 6 6.445 -9.416 -1.548 1.00 2.02 H new ATOM 0 HD3 LYS A 6 6.309 -7.703 -1.207 1.00 2.02 H new ATOM 0 HE2 LYS A 6 4.940 -8.408 0.885 1.00 12.14 H new ATOM 0 HE3 LYS A 6 5.537 -10.027 0.583 1.00 12.14 H new ATOM 0 HZ1 LYS A 6 6.857 -8.538 2.152 1.00 35.34 H new ATOM 0 HZ2 LYS A 6 7.730 -9.382 0.965 1.00 35.34 H new ATOM 0 HZ3 LYS A 6 7.399 -7.729 0.761 1.00 35.34 H new ATOM 111 N ARG A 7 5.327 -7.820 -6.156 1.00 41.23 N ATOM 112 CA ARG A 7 5.145 -7.944 -7.597 1.00 61.55 C ATOM 113 C ARG A 7 6.487 -8.124 -8.301 1.00 51.45 C ATOM 114 O ARG A 7 6.653 -9.028 -9.119 1.00 51.04 O ATOM 115 CB ARG A 7 4.427 -6.712 -8.151 1.00 22.12 C ATOM 116 CG ARG A 7 4.078 -6.822 -9.626 1.00 13.11 C ATOM 117 CD ARG A 7 5.238 -6.386 -10.507 1.00 71.22 C ATOM 118 NE ARG A 7 4.866 -5.292 -11.400 1.00 1.20 N ATOM 119 CZ ARG A 7 5.701 -4.741 -12.274 1.00 53.22 C ATOM 120 NH1 ARG A 7 6.948 -5.180 -12.373 1.00 12.02 N ATOM 121 NH2 ARG A 7 5.288 -3.748 -13.052 1.00 62.45 N ATOM 0 H ARG A 7 5.280 -6.863 -5.806 1.00 41.23 H new ATOM 0 HA ARG A 7 4.534 -8.827 -7.786 1.00 61.55 H new ATOM 0 HB2 ARG A 7 3.512 -6.548 -7.581 1.00 22.12 H new ATOM 0 HB3 ARG A 7 5.058 -5.836 -8.000 1.00 22.12 H new ATOM 0 HG2 ARG A 7 3.808 -7.851 -9.861 1.00 13.11 H new ATOM 0 HG3 ARG A 7 3.205 -6.206 -9.841 1.00 13.11 H new ATOM 0 HD2 ARG A 7 6.073 -6.074 -9.879 1.00 71.22 H new ATOM 0 HD3 ARG A 7 5.584 -7.234 -11.098 1.00 71.22 H new ATOM 0 HE ARG A 7 3.913 -4.931 -11.350 1.00 1.20 H new ATOM 0 HH11 ARG A 7 7.269 -5.943 -11.777 1.00 12.02 H new ATOM 0 HH12 ARG A 7 7.587 -4.755 -13.045 1.00 12.02 H new ATOM 0 HH21 ARG A 7 4.329 -3.408 -12.979 1.00 62.45 H new ATOM 0 HH22 ARG A 7 5.929 -3.325 -13.723 1.00 62.45 H new ATOM 135 N GLN A 8 7.440 -7.255 -7.978 1.00 32.43 N ATOM 136 CA GLN A 8 8.766 -7.318 -8.580 1.00 41.43 C ATOM 137 C GLN A 8 9.714 -8.151 -7.724 1.00 43.23 C ATOM 138 O GLN A 8 10.744 -8.625 -8.204 1.00 23.53 O ATOM 139 CB GLN A 8 9.332 -5.909 -8.765 1.00 51.53 C ATOM 140 CG GLN A 8 10.331 -5.799 -9.905 1.00 64.15 C ATOM 141 CD GLN A 8 10.036 -4.636 -10.831 1.00 55.32 C ATOM 142 OE1 GLN A 8 9.694 -3.541 -10.382 1.00 71.31 O ATOM 143 NE2 GLN A 8 10.166 -4.866 -12.132 1.00 74.35 N ATOM 0 H GLN A 8 7.318 -6.500 -7.303 1.00 32.43 H new ATOM 0 HA GLN A 8 8.672 -7.796 -9.555 1.00 41.43 H new ATOM 0 HB2 GLN A 8 8.509 -5.217 -8.946 1.00 51.53 H new ATOM 0 HB3 GLN A 8 9.814 -5.596 -7.839 1.00 51.53 H new ATOM 0 HG2 GLN A 8 11.334 -5.685 -9.494 1.00 64.15 H new ATOM 0 HG3 GLN A 8 10.325 -6.726 -10.479 1.00 64.15 H new ATOM 0 HE21 GLN A 8 10.452 -5.788 -12.461 1.00 74.35 H new ATOM 0 HE22 GLN A 8 9.980 -4.120 -12.803 1.00 74.35 H new ATOM 152 N TYR A 9 9.360 -8.324 -6.456 1.00 23.21 N ATOM 153 CA TYR A 9 10.181 -9.098 -5.532 1.00 44.21 C ATOM 154 C TYR A 9 9.924 -10.593 -5.695 1.00 53.32 C ATOM 155 O TYR A 9 10.856 -11.396 -5.725 1.00 30.44 O ATOM 156 CB TYR A 9 9.900 -8.675 -4.089 1.00 54.24 C ATOM 157 CG TYR A 9 10.663 -7.443 -3.660 1.00 4.34 C ATOM 158 CD1 TYR A 9 10.257 -6.175 -4.058 1.00 72.24 C ATOM 159 CD2 TYR A 9 11.792 -7.546 -2.856 1.00 12.23 C ATOM 160 CE1 TYR A 9 10.952 -5.047 -3.669 1.00 12.43 C ATOM 161 CE2 TYR A 9 12.492 -6.423 -2.460 1.00 40.30 C ATOM 162 CZ TYR A 9 12.068 -5.176 -2.869 1.00 44.52 C ATOM 163 OH TYR A 9 12.764 -4.054 -2.478 1.00 60.44 O ATOM 0 H TYR A 9 8.510 -7.939 -6.044 1.00 23.21 H new ATOM 0 HA TYR A 9 11.228 -8.901 -5.764 1.00 44.21 H new ATOM 0 HB2 TYR A 9 8.832 -8.489 -3.975 1.00 54.24 H new ATOM 0 HB3 TYR A 9 10.153 -9.499 -3.422 1.00 54.24 H new ATOM 0 HD1 TYR A 9 9.382 -6.070 -4.683 1.00 72.24 H new ATOM 0 HD2 TYR A 9 12.128 -8.521 -2.535 1.00 12.23 H new ATOM 0 HE1 TYR A 9 10.624 -4.069 -3.989 1.00 12.43 H new ATOM 0 HE2 TYR A 9 13.366 -6.521 -1.834 1.00 40.30 H new ATOM 0 HH TYR A 9 13.523 -4.319 -1.917 1.00 60.44 H new ATOM 173 N LYS A 10 8.651 -10.959 -5.801 1.00 51.35 N ATOM 174 CA LYS A 10 8.267 -12.356 -5.964 1.00 21.03 C ATOM 175 C LYS A 10 8.844 -12.933 -7.252 1.00 45.34 C ATOM 176 O LYS A 10 9.210 -14.107 -7.309 1.00 4.12 O ATOM 177 CB LYS A 10 6.743 -12.490 -5.971 1.00 34.04 C ATOM 178 CG LYS A 10 6.259 -13.927 -6.068 1.00 13.52 C ATOM 179 CD LYS A 10 6.897 -14.803 -5.003 1.00 74.11 C ATOM 180 CE LYS A 10 6.391 -16.235 -5.083 1.00 75.14 C ATOM 181 NZ LYS A 10 7.306 -17.186 -4.395 1.00 63.50 N ATOM 0 H LYS A 10 7.867 -10.307 -5.777 1.00 51.35 H new ATOM 0 HA LYS A 10 8.671 -12.918 -5.122 1.00 21.03 H new ATOM 0 HB2 LYS A 10 6.343 -12.041 -5.062 1.00 34.04 H new ATOM 0 HB3 LYS A 10 6.341 -11.922 -6.810 1.00 34.04 H new ATOM 0 HG2 LYS A 10 5.175 -13.955 -5.962 1.00 13.52 H new ATOM 0 HG3 LYS A 10 6.493 -14.325 -7.056 1.00 13.52 H new ATOM 0 HD2 LYS A 10 7.980 -14.792 -5.122 1.00 74.11 H new ATOM 0 HD3 LYS A 10 6.680 -14.394 -4.016 1.00 74.11 H new ATOM 0 HE2 LYS A 10 5.400 -16.295 -4.634 1.00 75.14 H new ATOM 0 HE3 LYS A 10 6.285 -16.525 -6.128 1.00 75.14 H new ATOM 0 HZ1 LYS A 10 6.926 -18.151 -4.472 1.00 63.50 H new ATOM 0 HZ2 LYS A 10 8.245 -17.147 -4.840 1.00 63.50 H new ATOM 0 HZ3 LYS A 10 7.387 -16.925 -3.392 1.00 63.50 H new ATOM 195 N ASP A 11 8.924 -12.100 -8.284 1.00 43.21 N ATOM 196 CA ASP A 11 9.460 -12.527 -9.572 1.00 11.54 C ATOM 197 C ASP A 11 10.983 -12.603 -9.528 1.00 71.12 C ATOM 198 O ASP A 11 11.590 -13.457 -10.174 1.00 33.23 O ATOM 199 CB ASP A 11 9.016 -11.566 -10.676 1.00 65.02 C ATOM 200 CG ASP A 11 8.358 -12.284 -11.838 1.00 15.14 C ATOM 201 OD1 ASP A 11 7.144 -12.566 -11.749 1.00 4.20 O ATOM 202 OD2 ASP A 11 9.055 -12.565 -12.835 1.00 2.31 O ATOM 0 H ASP A 11 8.625 -11.125 -8.254 1.00 43.21 H new ATOM 0 HA ASP A 11 9.071 -13.522 -9.789 1.00 11.54 H new ATOM 0 HB2 ASP A 11 8.319 -10.838 -10.261 1.00 65.02 H new ATOM 0 HB3 ASP A 11 9.880 -11.010 -11.039 1.00 65.02 H new ATOM 207 N MET A 12 11.594 -11.704 -8.764 1.00 11.12 N ATOM 208 CA MET A 12 13.046 -11.670 -8.636 1.00 63.24 C ATOM 209 C MET A 12 13.539 -12.793 -7.729 1.00 73.22 C ATOM 210 O MET A 12 14.599 -13.373 -7.963 1.00 75.15 O ATOM 211 CB MET A 12 13.500 -10.317 -8.085 1.00 30.21 C ATOM 212 CG MET A 12 14.966 -10.014 -8.348 1.00 62.42 C ATOM 213 SD MET A 12 15.245 -8.301 -8.835 1.00 51.04 S ATOM 214 CE MET A 12 15.079 -7.469 -7.258 1.00 33.11 C ATOM 0 H MET A 12 11.106 -10.989 -8.224 1.00 11.12 H new ATOM 0 HA MET A 12 13.476 -11.813 -9.627 1.00 63.24 H new ATOM 0 HB2 MET A 12 12.890 -9.530 -8.528 1.00 30.21 H new ATOM 0 HB3 MET A 12 13.320 -10.293 -7.010 1.00 30.21 H new ATOM 0 HG2 MET A 12 15.545 -10.231 -7.450 1.00 62.42 H new ATOM 0 HG3 MET A 12 15.335 -10.675 -9.132 1.00 62.42 H new ATOM 0 HE1 MET A 12 15.261 -6.402 -7.389 1.00 33.11 H new ATOM 0 HE2 MET A 12 14.071 -7.621 -6.871 1.00 33.11 H new ATOM 0 HE3 MET A 12 15.804 -7.877 -6.553 1.00 33.11 H new ATOM 224 N MET A 13 12.763 -13.094 -6.693 1.00 74.32 N ATOM 225 CA MET A 13 13.121 -14.149 -5.752 1.00 14.14 C ATOM 226 C MET A 13 12.899 -15.526 -6.368 1.00 71.32 C ATOM 227 O MET A 13 13.543 -16.501 -5.981 1.00 44.01 O ATOM 228 CB MET A 13 12.301 -14.014 -4.467 1.00 22.53 C ATOM 229 CG MET A 13 12.604 -15.091 -3.437 1.00 64.02 C ATOM 230 SD MET A 13 14.349 -15.149 -2.986 1.00 1.21 S ATOM 231 CE MET A 13 14.266 -16.021 -1.424 1.00 10.13 C ATOM 0 H MET A 13 11.883 -12.623 -6.484 1.00 74.32 H new ATOM 0 HA MET A 13 14.179 -14.045 -5.513 1.00 14.14 H new ATOM 0 HB2 MET A 13 12.492 -13.036 -4.025 1.00 22.53 H new ATOM 0 HB3 MET A 13 11.241 -14.050 -4.717 1.00 22.53 H new ATOM 0 HG2 MET A 13 12.007 -14.911 -2.543 1.00 64.02 H new ATOM 0 HG3 MET A 13 12.302 -16.061 -3.832 1.00 64.02 H new ATOM 0 HE1 MET A 13 15.271 -16.136 -1.017 1.00 10.13 H new ATOM 0 HE2 MET A 13 13.653 -15.454 -0.723 1.00 10.13 H new ATOM 0 HE3 MET A 13 13.823 -17.005 -1.580 1.00 10.13 H new ATOM 241 N SER A 14 11.983 -15.599 -7.329 1.00 22.40 N ATOM 242 CA SER A 14 11.674 -16.859 -7.996 1.00 10.30 C ATOM 243 C SER A 14 12.458 -16.991 -9.298 1.00 51.41 C ATOM 244 O SER A 14 12.368 -18.005 -9.989 1.00 32.14 O ATOM 245 CB SER A 14 10.174 -16.955 -8.279 1.00 35.43 C ATOM 246 OG SER A 14 9.853 -18.179 -8.917 1.00 34.43 O ATOM 0 H SER A 14 11.442 -14.801 -7.663 1.00 22.40 H new ATOM 0 HA SER A 14 11.965 -17.674 -7.333 1.00 10.30 H new ATOM 0 HB2 SER A 14 9.618 -16.871 -7.345 1.00 35.43 H new ATOM 0 HB3 SER A 14 9.865 -16.121 -8.909 1.00 35.43 H new ATOM 0 HG SER A 14 10.643 -18.520 -9.387 1.00 34.43 H new ATOM 252 N GLU A 15 13.227 -15.957 -9.626 1.00 53.21 N ATOM 253 CA GLU A 15 14.026 -15.957 -10.846 1.00 10.43 C ATOM 254 C GLU A 15 14.813 -17.257 -10.981 1.00 31.13 C ATOM 255 O GLU A 15 15.119 -17.698 -12.088 1.00 20.14 O ATOM 256 CB GLU A 15 14.985 -14.764 -10.853 1.00 70.42 C ATOM 257 CG GLU A 15 14.462 -13.567 -11.630 1.00 31.55 C ATOM 258 CD GLU A 15 14.929 -13.558 -13.072 1.00 64.20 C ATOM 259 OE1 GLU A 15 14.509 -14.451 -13.837 1.00 73.40 O ATOM 260 OE2 GLU A 15 15.715 -12.659 -13.436 1.00 4.21 O ATOM 0 H GLU A 15 13.313 -15.110 -9.065 1.00 53.21 H new ATOM 0 HA GLU A 15 13.347 -15.874 -11.695 1.00 10.43 H new ATOM 0 HB2 GLU A 15 15.182 -14.461 -9.825 1.00 70.42 H new ATOM 0 HB3 GLU A 15 15.937 -15.077 -11.281 1.00 70.42 H new ATOM 0 HG2 GLU A 15 13.372 -13.570 -11.605 1.00 31.55 H new ATOM 0 HG3 GLU A 15 14.789 -12.650 -11.140 1.00 31.55 H new ATOM 267 N GLY A 16 15.138 -17.866 -9.844 1.00 72.32 N ATOM 268 CA GLY A 16 15.887 -19.109 -9.857 1.00 34.34 C ATOM 269 C GLY A 16 17.376 -18.891 -9.681 1.00 42.42 C ATOM 270 O GLY A 16 18.186 -19.705 -10.122 1.00 4.24 O ATOM 0 H GLY A 16 14.896 -17.521 -8.915 1.00 72.32 H new ATOM 0 HA2 GLY A 16 15.522 -19.758 -9.061 1.00 34.34 H new ATOM 0 HA3 GLY A 16 15.708 -19.628 -10.799 1.00 34.34 H new ATOM 274 N GLY A 17 17.739 -17.786 -9.036 1.00 51.44 N ATOM 275 CA GLY A 17 19.141 -17.481 -8.817 1.00 73.10 C ATOM 276 C GLY A 17 19.570 -16.199 -9.503 1.00 33.14 C ATOM 277 O GLY A 17 20.417 -16.201 -10.396 1.00 31.21 O ATOM 0 H GLY A 17 17.087 -17.097 -8.661 1.00 51.44 H new ATOM 0 HA2 GLY A 17 19.328 -17.397 -7.747 1.00 73.10 H new ATOM 0 HA3 GLY A 17 19.751 -18.307 -9.183 1.00 73.10 H new ATOM 281 N PRO A 18 18.976 -15.072 -9.084 1.00 13.15 N ATOM 282 CA PRO A 18 19.285 -13.756 -9.651 1.00 32.11 C ATOM 283 C PRO A 18 20.682 -13.276 -9.274 1.00 1.01 C ATOM 284 O PRO A 18 21.173 -13.523 -8.172 1.00 65.14 O ATOM 285 CB PRO A 18 18.221 -12.845 -9.033 1.00 44.30 C ATOM 286 CG PRO A 18 17.837 -13.519 -7.762 1.00 32.24 C ATOM 287 CD PRO A 18 17.957 -14.995 -8.023 1.00 71.11 C ATOM 0 HA PRO A 18 19.274 -13.769 -10.741 1.00 32.11 H new ATOM 0 HB2 PRO A 18 18.615 -11.846 -8.848 1.00 44.30 H new ATOM 0 HB3 PRO A 18 17.363 -12.732 -9.696 1.00 44.30 H new ATOM 0 HG2 PRO A 18 18.490 -13.213 -6.945 1.00 32.24 H new ATOM 0 HG3 PRO A 18 16.820 -13.255 -7.472 1.00 32.24 H new ATOM 0 HD2 PRO A 18 18.266 -15.537 -7.129 1.00 71.11 H new ATOM 0 HD3 PRO A 18 17.008 -15.425 -8.345 1.00 71.11 H new ATOM 295 N PRO A 19 21.339 -12.573 -10.208 1.00 41.51 N ATOM 296 CA PRO A 19 22.689 -12.042 -9.996 1.00 21.12 C ATOM 297 C PRO A 19 22.712 -10.903 -8.982 1.00 73.22 C ATOM 298 O PRO A 19 21.770 -10.116 -8.897 1.00 32.53 O ATOM 299 CB PRO A 19 23.092 -11.532 -11.382 1.00 31.41 C ATOM 300 CG PRO A 19 21.802 -11.234 -12.065 1.00 42.13 C ATOM 301 CD PRO A 19 20.814 -12.240 -11.543 1.00 63.32 C ATOM 0 HA PRO A 19 23.364 -12.796 -9.591 1.00 21.12 H new ATOM 0 HB2 PRO A 19 23.717 -10.642 -11.310 1.00 31.41 H new ATOM 0 HB3 PRO A 19 23.666 -12.281 -11.928 1.00 31.41 H new ATOM 0 HG2 PRO A 19 21.473 -10.217 -11.851 1.00 42.13 H new ATOM 0 HG3 PRO A 19 21.906 -11.314 -13.147 1.00 42.13 H new ATOM 0 HD2 PRO A 19 19.808 -11.824 -11.487 1.00 63.32 H new ATOM 0 HD3 PRO A 19 20.759 -13.120 -12.184 1.00 63.32 H new ATOM 309 N GLY A 20 23.795 -10.821 -8.215 1.00 52.22 N ATOM 310 CA GLY A 20 23.919 -9.774 -7.218 1.00 25.24 C ATOM 311 C GLY A 20 23.863 -10.313 -5.802 1.00 21.01 C ATOM 312 O GLY A 20 24.176 -9.602 -4.847 1.00 74.22 O ATOM 0 H GLY A 20 24.588 -11.460 -8.266 1.00 52.22 H new ATOM 0 HA2 GLY A 20 24.861 -9.246 -7.365 1.00 25.24 H new ATOM 0 HA3 GLY A 20 23.120 -9.046 -7.358 1.00 25.24 H new ATOM 316 N ALA A 21 23.462 -11.573 -5.665 1.00 53.44 N ATOM 317 CA ALA A 21 23.366 -12.206 -4.356 1.00 75.11 C ATOM 318 C ALA A 21 22.252 -11.580 -3.524 1.00 11.23 C ATOM 319 O ALA A 21 22.315 -11.570 -2.295 1.00 14.41 O ATOM 320 CB ALA A 21 24.695 -12.107 -3.623 1.00 10.42 C ATOM 0 H ALA A 21 23.198 -12.175 -6.445 1.00 53.44 H new ATOM 0 HA ALA A 21 23.124 -13.258 -4.505 1.00 75.11 H new ATOM 0 HB1 ALA A 21 24.608 -12.584 -2.647 1.00 10.42 H new ATOM 0 HB2 ALA A 21 25.469 -12.608 -4.204 1.00 10.42 H new ATOM 0 HB3 ALA A 21 24.961 -11.058 -3.492 1.00 10.42 H new ATOM 326 N GLU A 22 21.234 -11.058 -4.202 1.00 23.03 N ATOM 327 CA GLU A 22 20.108 -10.428 -3.523 1.00 32.40 C ATOM 328 C GLU A 22 18.841 -11.264 -3.681 1.00 60.42 C ATOM 329 O GLU A 22 17.967 -10.966 -4.496 1.00 4.43 O ATOM 330 CB GLU A 22 19.875 -9.020 -4.073 1.00 54.14 C ATOM 331 CG GLU A 22 20.393 -7.918 -3.165 1.00 11.21 C ATOM 332 CD GLU A 22 19.284 -7.032 -2.631 1.00 40.24 C ATOM 333 OE1 GLU A 22 18.336 -7.571 -2.022 1.00 42.31 O ATOM 334 OE2 GLU A 22 19.363 -5.801 -2.823 1.00 45.50 O ATOM 0 H GLU A 22 21.166 -11.059 -5.220 1.00 23.03 H new ATOM 0 HA GLU A 22 20.348 -10.360 -2.462 1.00 32.40 H new ATOM 0 HB2 GLU A 22 20.359 -8.935 -5.046 1.00 54.14 H new ATOM 0 HB3 GLU A 22 18.807 -8.874 -4.234 1.00 54.14 H new ATOM 0 HG2 GLU A 22 20.931 -8.364 -2.329 1.00 11.21 H new ATOM 0 HG3 GLU A 22 21.109 -7.306 -3.714 1.00 11.21 H new ATOM 341 N PRO A 23 18.738 -12.338 -2.884 1.00 70.43 N ATOM 342 CA PRO A 23 17.583 -13.240 -2.916 1.00 73.15 C ATOM 343 C PRO A 23 16.321 -12.586 -2.363 1.00 24.33 C ATOM 344 O PRO A 23 16.022 -12.704 -1.175 1.00 15.21 O ATOM 345 CB PRO A 23 18.017 -14.405 -2.024 1.00 22.22 C ATOM 346 CG PRO A 23 19.029 -13.819 -1.101 1.00 41.32 C ATOM 347 CD PRO A 23 19.741 -12.755 -1.890 1.00 2.31 C ATOM 0 HA PRO A 23 17.326 -13.537 -3.933 1.00 73.15 H new ATOM 0 HB2 PRO A 23 17.172 -14.818 -1.474 1.00 22.22 H new ATOM 0 HB3 PRO A 23 18.442 -15.218 -2.613 1.00 22.22 H new ATOM 0 HG2 PRO A 23 18.552 -13.396 -0.217 1.00 41.32 H new ATOM 0 HG3 PRO A 23 19.727 -14.580 -0.753 1.00 41.32 H new ATOM 0 HD2 PRO A 23 20.049 -11.923 -1.256 1.00 2.31 H new ATOM 0 HD3 PRO A 23 20.641 -13.143 -2.366 1.00 2.31 H new ATOM 355 N GLN A 24 15.587 -11.898 -3.231 1.00 31.41 N ATOM 356 CA GLN A 24 14.358 -11.226 -2.827 1.00 12.10 C ATOM 357 C GLN A 24 13.497 -12.139 -1.960 1.00 25.03 C ATOM 358 O GLN A 24 13.422 -11.966 -0.743 1.00 32.34 O ATOM 359 CB GLN A 24 13.568 -10.779 -4.058 1.00 75.32 C ATOM 360 CG GLN A 24 14.150 -9.554 -4.744 1.00 3.04 C ATOM 361 CD GLN A 24 15.112 -8.790 -3.855 1.00 23.41 C ATOM 362 OE1 GLN A 24 16.388 -8.794 -4.223 1.00 23.53 O flip ATOM 363 NE2 GLN A 24 14.713 -8.203 -2.849 1.00 23.25 N flip ATOM 0 H GLN A 24 15.822 -11.791 -4.218 1.00 31.41 H new ATOM 0 HA GLN A 24 14.630 -10.349 -2.240 1.00 12.10 H new ATOM 0 HB2 GLN A 24 13.530 -11.601 -4.773 1.00 75.32 H new ATOM 0 HB3 GLN A 24 12.541 -10.566 -3.762 1.00 75.32 H new ATOM 0 HG2 GLN A 24 14.667 -9.862 -5.652 1.00 3.04 H new ATOM 0 HG3 GLN A 24 13.339 -8.893 -5.048 1.00 3.04 H new ATOM 0 HE21 GLN A 24 13.723 -8.226 -2.604 1.00 23.25 H new ATOM 0 HE22 GLN A 24 15.372 -7.693 -2.261 1.00 23.25 H new TER 372 GLN A 24