USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 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+ 163:sc= -1.17 (180deg=-1.79!) 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= -0.0467 K(o=-0.047,f=-1.5) 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 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.444 -0.365 0.174 1.00 2.32 N ATOM 2 CA LYS A 1 2.074 -0.263 -1.137 1.00 12.41 C ATOM 3 C LYS A 1 2.990 0.955 -1.207 1.00 62.32 C ATOM 4 O LYS A 1 4.053 0.910 -1.828 1.00 70.43 O ATOM 5 CB LYS A 1 1.008 -0.176 -2.232 1.00 2.11 C ATOM 6 CG LYS A 1 -0.207 0.645 -1.835 1.00 23.44 C ATOM 7 CD LYS A 1 -0.520 1.714 -2.868 1.00 24.12 C ATOM 8 CE LYS A 1 -1.598 1.254 -3.837 1.00 1.01 C ATOM 9 NZ LYS A 1 -1.515 1.971 -5.140 1.00 33.24 N ATOM 0 H1 LYS A 1 0.627 -1.006 0.118 1.00 2.32 H new ATOM 0 H2 LYS A 1 2.130 -0.738 0.861 1.00 2.32 H new ATOM 0 H3 LYS A 1 1.125 0.576 0.480 1.00 2.32 H new ATOM 0 HA LYS A 1 2.676 -1.158 -1.294 1.00 12.41 H new ATOM 0 HB2 LYS A 1 1.453 0.259 -3.127 1.00 2.11 H new ATOM 0 HB3 LYS A 1 0.685 -1.184 -2.494 1.00 2.11 H new ATOM 0 HG2 LYS A 1 -1.069 -0.012 -1.718 1.00 23.44 H new ATOM 0 HG3 LYS A 1 -0.030 1.114 -0.867 1.00 23.44 H new ATOM 0 HD2 LYS A 1 -0.846 2.624 -2.364 1.00 24.12 H new ATOM 0 HD3 LYS A 1 0.386 1.963 -3.421 1.00 24.12 H new ATOM 0 HE2 LYS A 1 -1.501 0.182 -4.006 1.00 1.01 H new ATOM 0 HE3 LYS A 1 -2.580 1.419 -3.393 1.00 1.01 H new ATOM 0 HZ1 LYS A 1 -2.266 1.629 -5.773 1.00 33.24 H new ATOM 0 HZ2 LYS A 1 -1.633 2.992 -4.982 1.00 33.24 H new ATOM 0 HZ3 LYS A 1 -0.588 1.793 -5.576 1.00 33.24 H new ATOM 23 N LEU A 2 2.573 2.041 -0.566 1.00 64.00 N ATOM 24 CA LEU A 2 3.358 3.271 -0.554 1.00 71.24 C ATOM 25 C LEU A 2 4.802 2.992 -0.151 1.00 20.25 C ATOM 26 O LEU A 2 5.088 2.703 1.011 1.00 72.03 O ATOM 27 CB LEU A 2 2.735 4.287 0.405 1.00 43.15 C ATOM 28 CG LEU A 2 1.538 5.072 -0.133 1.00 64.15 C ATOM 29 CD1 LEU A 2 0.574 4.145 -0.857 1.00 32.13 C ATOM 30 CD2 LEU A 2 0.830 5.805 0.996 1.00 2.42 C ATOM 0 H LEU A 2 1.696 2.095 -0.048 1.00 64.00 H new ATOM 0 HA LEU A 2 3.356 3.684 -1.563 1.00 71.24 H new ATOM 0 HB2 LEU A 2 2.423 3.761 1.307 1.00 43.15 H new ATOM 0 HB3 LEU A 2 3.507 4.998 0.701 1.00 43.15 H new ATOM 0 HG LEU A 2 1.903 5.811 -0.846 1.00 64.15 H new ATOM 0 HD11 LEU A 2 -0.272 4.721 -1.233 1.00 32.13 H new ATOM 0 HD12 LEU A 2 1.087 3.666 -1.691 1.00 32.13 H new ATOM 0 HD13 LEU A 2 0.215 3.382 -0.166 1.00 32.13 H new ATOM 0 HD21 LEU A 2 -0.019 6.358 0.595 1.00 2.42 H new ATOM 0 HD22 LEU A 2 0.477 5.084 1.733 1.00 2.42 H new ATOM 0 HD23 LEU A 2 1.524 6.499 1.470 1.00 2.42 H new ATOM 42 N GLY A 3 5.710 3.082 -1.118 1.00 11.32 N ATOM 43 CA GLY A 3 7.114 2.839 -0.843 1.00 32.25 C ATOM 44 C GLY A 3 7.645 1.622 -1.573 1.00 62.41 C ATOM 45 O GLY A 3 8.848 1.506 -1.808 1.00 62.31 O ATOM 0 H GLY A 3 5.498 3.319 -2.087 1.00 11.32 H new ATOM 0 HA2 GLY A 3 7.695 3.715 -1.133 1.00 32.25 H new ATOM 0 HA3 GLY A 3 7.253 2.705 0.230 1.00 32.25 H new ATOM 49 N PHE A 4 6.747 0.710 -1.932 1.00 43.21 N ATOM 50 CA PHE A 4 7.133 -0.506 -2.638 1.00 32.21 C ATOM 51 C PHE A 4 7.191 -0.266 -4.144 1.00 32.23 C ATOM 52 O PHE A 4 8.141 -0.674 -4.813 1.00 13.24 O ATOM 53 CB PHE A 4 6.148 -1.635 -2.328 1.00 34.23 C ATOM 54 CG PHE A 4 5.319 -2.049 -3.510 1.00 61.50 C ATOM 55 CD1 PHE A 4 5.811 -2.957 -4.434 1.00 24.11 C ATOM 56 CD2 PHE A 4 4.048 -1.531 -3.698 1.00 10.22 C ATOM 57 CE1 PHE A 4 5.051 -3.341 -5.523 1.00 4.22 C ATOM 58 CE2 PHE A 4 3.283 -1.911 -4.784 1.00 63.14 C ATOM 59 CZ PHE A 4 3.786 -2.816 -5.699 1.00 20.23 C ATOM 0 H PHE A 4 5.747 0.790 -1.746 1.00 43.21 H new ATOM 0 HA PHE A 4 8.127 -0.795 -2.296 1.00 32.21 H new ATOM 0 HB2 PHE A 4 6.702 -2.500 -1.962 1.00 34.23 H new ATOM 0 HB3 PHE A 4 5.485 -1.317 -1.523 1.00 34.23 H new ATOM 0 HD1 PHE A 4 6.800 -3.370 -4.302 1.00 24.11 H new ATOM 0 HD2 PHE A 4 3.650 -0.822 -2.987 1.00 10.22 H new ATOM 0 HE1 PHE A 4 5.446 -4.051 -6.235 1.00 4.22 H new ATOM 0 HE2 PHE A 4 2.293 -1.501 -4.918 1.00 63.14 H new ATOM 0 HZ PHE A 4 3.191 -3.112 -6.550 1.00 20.23 H new ATOM 69 N PHE A 5 6.168 0.398 -4.671 1.00 35.12 N ATOM 70 CA PHE A 5 6.100 0.692 -6.098 1.00 21.44 C ATOM 71 C PHE A 5 6.933 1.924 -6.439 1.00 74.11 C ATOM 72 O PHE A 5 7.421 2.067 -7.560 1.00 73.24 O ATOM 73 CB PHE A 5 4.648 0.908 -6.527 1.00 53.22 C ATOM 74 CG PHE A 5 3.984 2.064 -5.835 1.00 40.54 C ATOM 75 CD1 PHE A 5 4.043 3.339 -6.376 1.00 71.22 C ATOM 76 CD2 PHE A 5 3.301 1.877 -4.645 1.00 31.03 C ATOM 77 CE1 PHE A 5 3.434 4.405 -5.741 1.00 73.50 C ATOM 78 CE2 PHE A 5 2.689 2.939 -4.005 1.00 63.12 C ATOM 79 CZ PHE A 5 2.755 4.204 -4.555 1.00 1.12 C ATOM 0 H PHE A 5 5.374 0.743 -4.131 1.00 35.12 H new ATOM 0 HA PHE A 5 6.508 -0.161 -6.640 1.00 21.44 H new ATOM 0 HB2 PHE A 5 4.616 1.073 -7.604 1.00 53.22 H new ATOM 0 HB3 PHE A 5 4.079 -0.000 -6.327 1.00 53.22 H new ATOM 0 HD1 PHE A 5 4.571 3.501 -7.304 1.00 71.22 H new ATOM 0 HD2 PHE A 5 3.246 0.889 -4.211 1.00 31.03 H new ATOM 0 HE1 PHE A 5 3.489 5.394 -6.172 1.00 73.50 H new ATOM 0 HE2 PHE A 5 2.160 2.779 -3.077 1.00 63.12 H new ATOM 0 HZ PHE A 5 2.276 5.035 -4.058 1.00 1.12 H new ATOM 89 N LYS A 6 7.090 2.813 -5.464 1.00 61.22 N ATOM 90 CA LYS A 6 7.863 4.034 -5.659 1.00 24.54 C ATOM 91 C LYS A 6 9.338 3.714 -5.882 1.00 21.32 C ATOM 92 O LYS A 6 10.012 4.371 -6.675 1.00 62.11 O ATOM 93 CB LYS A 6 7.709 4.958 -4.449 1.00 14.00 C ATOM 94 CG LYS A 6 6.318 5.553 -4.313 1.00 11.44 C ATOM 95 CD LYS A 6 5.934 6.361 -5.541 1.00 71.44 C ATOM 96 CE LYS A 6 6.934 7.474 -5.812 1.00 1.13 C ATOM 97 NZ LYS A 6 6.268 8.709 -6.310 1.00 51.13 N ATOM 0 H LYS A 6 6.692 2.711 -4.530 1.00 61.22 H new ATOM 0 HA LYS A 6 7.480 4.539 -6.546 1.00 24.54 H new ATOM 0 HB2 LYS A 6 7.947 4.400 -3.543 1.00 14.00 H new ATOM 0 HB3 LYS A 6 8.436 5.767 -4.525 1.00 14.00 H new ATOM 0 HG2 LYS A 6 5.593 4.754 -4.161 1.00 11.44 H new ATOM 0 HG3 LYS A 6 6.279 6.191 -3.430 1.00 11.44 H new ATOM 0 HD2 LYS A 6 5.877 5.703 -6.408 1.00 71.44 H new ATOM 0 HD3 LYS A 6 4.941 6.789 -5.400 1.00 71.44 H new ATOM 0 HE2 LYS A 6 7.482 7.701 -4.897 1.00 1.13 H new ATOM 0 HE3 LYS A 6 7.665 7.135 -6.546 1.00 1.13 H new ATOM 0 HZ1 LYS A 6 6.984 9.444 -6.483 1.00 51.13 H new ATOM 0 HZ2 LYS A 6 5.766 8.499 -7.196 1.00 51.13 H new ATOM 0 HZ3 LYS A 6 5.589 9.048 -5.599 1.00 51.13 H new ATOM 111 N ARG A 7 9.832 2.700 -5.179 1.00 21.14 N ATOM 112 CA ARG A 7 11.227 2.293 -5.301 1.00 12.33 C ATOM 113 C ARG A 7 11.421 1.370 -6.500 1.00 31.11 C ATOM 114 O ARG A 7 12.472 1.381 -7.140 1.00 1.44 O ATOM 115 CB ARG A 7 11.689 1.591 -4.023 1.00 2.03 C ATOM 116 CG ARG A 7 12.550 2.465 -3.125 1.00 20.30 C ATOM 117 CD ARG A 7 11.733 3.571 -2.475 1.00 64.22 C ATOM 118 NE ARG A 7 12.077 3.750 -1.067 1.00 71.40 N ATOM 119 CZ ARG A 7 11.657 4.774 -0.332 1.00 70.44 C ATOM 120 NH1 ARG A 7 10.882 5.705 -0.870 1.00 13.43 N ATOM 121 NH2 ARG A 7 12.012 4.867 0.943 1.00 62.23 N ATOM 0 H ARG A 7 9.287 2.145 -4.519 1.00 21.14 H new ATOM 0 HA ARG A 7 11.829 3.189 -5.453 1.00 12.33 H new ATOM 0 HB2 ARG A 7 10.814 1.261 -3.463 1.00 2.03 H new ATOM 0 HB3 ARG A 7 12.251 0.697 -4.293 1.00 2.03 H new ATOM 0 HG2 ARG A 7 13.012 1.851 -2.352 1.00 20.30 H new ATOM 0 HG3 ARG A 7 13.359 2.904 -3.710 1.00 20.30 H new ATOM 0 HD2 ARG A 7 11.898 4.506 -3.010 1.00 64.22 H new ATOM 0 HD3 ARG A 7 10.672 3.337 -2.562 1.00 64.22 H new ATOM 0 HE ARG A 7 12.672 3.050 -0.624 1.00 71.40 H new ATOM 0 HH11 ARG A 7 10.607 5.636 -1.850 1.00 13.43 H new ATOM 0 HH12 ARG A 7 10.561 6.490 -0.304 1.00 13.43 H new ATOM 0 HH21 ARG A 7 12.608 4.152 1.360 1.00 62.23 H new ATOM 0 HH22 ARG A 7 11.689 5.654 1.506 1.00 62.23 H new ATOM 135 N GLN A 8 10.400 0.572 -6.797 1.00 64.01 N ATOM 136 CA GLN A 8 10.460 -0.358 -7.918 1.00 70.24 C ATOM 137 C GLN A 8 10.228 0.367 -9.240 1.00 64.10 C ATOM 138 O GLN A 8 10.652 -0.099 -10.298 1.00 25.12 O ATOM 139 CB GLN A 8 9.422 -1.468 -7.743 1.00 61.24 C ATOM 140 CG GLN A 8 9.925 -2.842 -8.158 1.00 14.24 C ATOM 141 CD GLN A 8 10.926 -3.417 -7.176 1.00 21.33 C ATOM 142 OE1 GLN A 8 11.300 -2.767 -6.199 1.00 54.11 O ATOM 143 NE2 GLN A 8 11.367 -4.644 -7.430 1.00 12.12 N ATOM 0 H GLN A 8 9.523 0.551 -6.277 1.00 64.01 H new ATOM 0 HA GLN A 8 11.456 -0.801 -7.937 1.00 70.24 H new ATOM 0 HB2 GLN A 8 9.113 -1.504 -6.698 1.00 61.24 H new ATOM 0 HB3 GLN A 8 8.537 -1.222 -8.329 1.00 61.24 H new ATOM 0 HG2 GLN A 8 9.078 -3.523 -8.249 1.00 14.24 H new ATOM 0 HG3 GLN A 8 10.386 -2.774 -9.143 1.00 14.24 H new ATOM 0 HE21 GLN A 8 11.031 -5.147 -8.251 1.00 12.12 H new ATOM 0 HE22 GLN A 8 12.042 -5.083 -6.804 1.00 12.12 H new ATOM 152 N TYR A 9 9.553 1.509 -9.172 1.00 61.30 N ATOM 153 CA TYR A 9 9.263 2.297 -10.364 1.00 34.02 C ATOM 154 C TYR A 9 10.445 3.189 -10.729 1.00 2.15 C ATOM 155 O TYR A 9 10.716 3.432 -11.905 1.00 12.32 O ATOM 156 CB TYR A 9 8.013 3.152 -10.143 1.00 65.24 C ATOM 157 CG TYR A 9 6.720 2.388 -10.310 1.00 75.42 C ATOM 158 CD1 TYR A 9 6.681 1.007 -10.161 1.00 32.12 C ATOM 159 CD2 TYR A 9 5.535 3.047 -10.616 1.00 62.23 C ATOM 160 CE1 TYR A 9 5.501 0.305 -10.313 1.00 60.32 C ATOM 161 CE2 TYR A 9 4.350 2.353 -10.769 1.00 24.10 C ATOM 162 CZ TYR A 9 4.339 0.982 -10.617 1.00 15.11 C ATOM 163 OH TYR A 9 3.161 0.286 -10.768 1.00 51.41 O ATOM 0 H TYR A 9 9.197 1.910 -8.304 1.00 61.30 H new ATOM 0 HA TYR A 9 9.083 1.608 -11.189 1.00 34.02 H new ATOM 0 HB2 TYR A 9 8.047 3.578 -9.140 1.00 65.24 H new ATOM 0 HB3 TYR A 9 8.025 3.987 -10.844 1.00 65.24 H new ATOM 0 HD1 TYR A 9 7.589 0.473 -9.922 1.00 32.12 H new ATOM 0 HD2 TYR A 9 5.541 4.120 -10.736 1.00 62.23 H new ATOM 0 HE1 TYR A 9 5.489 -0.768 -10.194 1.00 60.32 H new ATOM 0 HE2 TYR A 9 3.438 2.881 -11.006 1.00 24.10 H new ATOM 0 HH TYR A 9 2.436 0.911 -10.979 1.00 51.41 H new ATOM 173 N LYS A 10 11.148 3.674 -9.711 1.00 11.35 N ATOM 174 CA LYS A 10 12.304 4.538 -9.921 1.00 15.24 C ATOM 175 C LYS A 10 13.500 3.734 -10.419 1.00 3.41 C ATOM 176 O LYS A 10 14.367 4.261 -11.117 1.00 12.41 O ATOM 177 CB LYS A 10 12.667 5.263 -8.623 1.00 21.23 C ATOM 178 CG LYS A 10 11.875 6.539 -8.396 1.00 70.11 C ATOM 179 CD LYS A 10 12.608 7.754 -8.938 1.00 42.25 C ATOM 180 CE LYS A 10 11.722 8.990 -8.928 1.00 41.31 C ATOM 181 NZ LYS A 10 11.939 9.818 -7.709 1.00 42.14 N ATOM 0 H LYS A 10 10.937 3.483 -8.731 1.00 11.35 H new ATOM 0 HA LYS A 10 12.043 5.275 -10.680 1.00 15.24 H new ATOM 0 HB2 LYS A 10 12.503 4.589 -7.782 1.00 21.23 H new ATOM 0 HB3 LYS A 10 13.730 5.503 -8.636 1.00 21.23 H new ATOM 0 HG2 LYS A 10 10.902 6.455 -8.879 1.00 70.11 H new ATOM 0 HG3 LYS A 10 11.691 6.669 -7.330 1.00 70.11 H new ATOM 0 HD2 LYS A 10 13.500 7.939 -8.339 1.00 42.25 H new ATOM 0 HD3 LYS A 10 12.944 7.554 -9.956 1.00 42.25 H new ATOM 0 HE2 LYS A 10 11.925 9.590 -9.815 1.00 41.31 H new ATOM 0 HE3 LYS A 10 10.676 8.688 -8.980 1.00 41.31 H new ATOM 0 HZ1 LYS A 10 11.317 10.651 -7.740 1.00 42.14 H new ATOM 0 HZ2 LYS A 10 11.721 9.254 -6.863 1.00 42.14 H new ATOM 0 HZ3 LYS A 10 12.931 10.128 -7.672 1.00 42.14 H new ATOM 195 N ASP A 11 13.541 2.457 -10.057 1.00 71.22 N ATOM 196 CA ASP A 11 14.630 1.580 -10.470 1.00 24.41 C ATOM 197 C ASP A 11 14.515 1.230 -11.950 1.00 62.42 C ATOM 198 O ASP A 11 15.514 1.189 -12.668 1.00 20.01 O ATOM 199 CB ASP A 11 14.631 0.302 -9.629 1.00 71.35 C ATOM 200 CG ASP A 11 15.794 0.248 -8.658 1.00 70.15 C ATOM 201 OD1 ASP A 11 15.890 1.147 -7.797 1.00 30.13 O ATOM 202 OD2 ASP A 11 16.608 -0.694 -8.760 1.00 13.33 O ATOM 0 H ASP A 11 12.833 2.006 -9.478 1.00 71.22 H new ATOM 0 HA ASP A 11 15.570 2.110 -10.313 1.00 24.41 H new ATOM 0 HB2 ASP A 11 13.695 0.235 -9.074 1.00 71.35 H new ATOM 0 HB3 ASP A 11 14.673 -0.564 -10.290 1.00 71.35 H new ATOM 207 N MET A 12 13.290 0.977 -12.400 1.00 23.34 N ATOM 208 CA MET A 12 13.045 0.630 -13.795 1.00 0.12 C ATOM 209 C MET A 12 12.994 1.882 -14.665 1.00 60.21 C ATOM 210 O MET A 12 13.051 1.799 -15.892 1.00 23.25 O ATOM 211 CB MET A 12 11.736 -0.150 -13.926 1.00 73.31 C ATOM 212 CG MET A 12 11.901 -1.507 -14.591 1.00 30.32 C ATOM 213 SD MET A 12 10.337 -2.386 -14.773 1.00 64.35 S ATOM 214 CE MET A 12 10.044 -2.194 -16.530 1.00 11.22 C ATOM 0 H MET A 12 12.452 1.006 -11.819 1.00 23.34 H new ATOM 0 HA MET A 12 13.868 0.004 -14.138 1.00 0.12 H new ATOM 0 HB2 MET A 12 11.305 -0.290 -12.935 1.00 73.31 H new ATOM 0 HB3 MET A 12 11.025 0.443 -14.501 1.00 73.31 H new ATOM 0 HG2 MET A 12 12.355 -1.373 -15.573 1.00 30.32 H new ATOM 0 HG3 MET A 12 12.588 -2.115 -14.002 1.00 30.32 H new ATOM 0 HE1 MET A 12 9.109 -2.686 -16.799 1.00 11.22 H new ATOM 0 HE2 MET A 12 9.979 -1.134 -16.774 1.00 11.22 H new ATOM 0 HE3 MET A 12 10.865 -2.645 -17.087 1.00 11.22 H new ATOM 224 N MET A 13 12.886 3.040 -14.022 1.00 73.03 N ATOM 225 CA MET A 13 12.828 4.309 -14.739 1.00 31.30 C ATOM 226 C MET A 13 14.193 4.670 -15.316 1.00 71.45 C ATOM 227 O MET A 13 14.289 5.443 -16.270 1.00 23.35 O ATOM 228 CB MET A 13 12.344 5.423 -13.809 1.00 21.23 C ATOM 229 CG MET A 13 11.105 6.143 -14.316 1.00 21.31 C ATOM 230 SD MET A 13 10.978 7.830 -13.693 1.00 3.01 S ATOM 231 CE MET A 13 9.305 7.830 -13.054 1.00 40.20 C ATOM 0 H MET A 13 12.837 3.126 -13.007 1.00 73.03 H new ATOM 0 HA MET A 13 12.122 4.201 -15.562 1.00 31.30 H new ATOM 0 HB2 MET A 13 12.132 4.999 -12.828 1.00 21.23 H new ATOM 0 HB3 MET A 13 13.147 6.148 -13.676 1.00 21.23 H new ATOM 0 HG2 MET A 13 11.121 6.163 -15.406 1.00 21.31 H new ATOM 0 HG3 MET A 13 10.218 5.583 -14.021 1.00 21.31 H new ATOM 0 HE1 MET A 13 9.076 8.809 -12.633 1.00 40.20 H new ATOM 0 HE2 MET A 13 8.607 7.610 -13.862 1.00 40.20 H new ATOM 0 HE3 MET A 13 9.212 7.071 -12.278 1.00 40.20 H new HETATM 241 N SEP A 14 15.245 4.105 -14.733 1.00 44.11 N HETATM 242 CA SEP A 14 16.605 4.371 -15.188 1.00 22.04 C HETATM 243 CB SEP A 14 17.556 4.463 -13.993 1.00 1.04 C HETATM 244 OG SEP A 14 17.336 5.654 -13.257 1.00 23.24 O HETATM 245 C SEP A 14 17.080 3.284 -16.147 1.00 33.31 C HETATM 246 O SEP A 14 17.896 3.536 -17.032 1.00 43.11 O HETATM 0 HB3 SEP A 14 17.414 3.599 -13.344 1.00 1.04 H new HETATM 0 HB2 SEP A 14 18.588 4.433 -14.342 1.00 1.04 H new HETATM 0 HA SEP A 14 16.604 5.324 -15.718 1.00 22.04 H new HETATM 0 H SEP A 14 15.050 4.009 -13.736 1.00 44.11 H new ATOM 251 N GLU A 15 16.561 2.074 -15.963 1.00 70.52 N ATOM 252 CA GLU A 15 16.932 0.947 -16.812 1.00 2.23 C ATOM 253 C GLU A 15 16.006 0.848 -18.020 1.00 41.35 C ATOM 254 O GLU A 15 16.442 0.529 -19.126 1.00 30.44 O ATOM 255 CB GLU A 15 16.888 -0.357 -16.013 1.00 61.55 C ATOM 256 CG GLU A 15 18.217 -0.727 -15.377 1.00 44.20 C ATOM 257 CD GLU A 15 18.115 -0.905 -13.875 1.00 23.43 C ATOM 258 OE1 GLU A 15 17.560 -1.934 -13.435 1.00 51.32 O ATOM 259 OE2 GLU A 15 18.592 -0.016 -13.138 1.00 74.04 O ATOM 0 H GLU A 15 15.883 1.849 -15.235 1.00 70.52 H new ATOM 0 HA GLU A 15 17.949 1.112 -17.169 1.00 2.23 H new ATOM 0 HB2 GLU A 15 16.133 -0.269 -15.232 1.00 61.55 H new ATOM 0 HB3 GLU A 15 16.572 -1.166 -16.672 1.00 61.55 H new ATOM 0 HG2 GLU A 15 18.585 -1.650 -15.824 1.00 44.20 H new ATOM 0 HG3 GLU A 15 18.950 0.049 -15.598 1.00 44.20 H new ATOM 266 N GLY A 16 14.724 1.125 -17.801 1.00 21.31 N ATOM 267 CA GLY A 16 13.756 1.061 -18.880 1.00 60.22 C ATOM 268 C GLY A 16 13.671 -0.319 -19.502 1.00 20.13 C ATOM 269 O GLY A 16 13.135 -0.482 -20.597 1.00 30.41 O ATOM 0 H GLY A 16 14.339 1.393 -16.895 1.00 21.31 H new ATOM 0 HA2 GLY A 16 12.775 1.346 -18.501 1.00 60.22 H new ATOM 0 HA3 GLY A 16 14.024 1.786 -19.648 1.00 60.22 H new ATOM 273 N GLY A 17 14.203 -1.316 -18.801 1.00 63.11 N ATOM 274 CA GLY A 17 14.176 -2.676 -19.308 1.00 4.24 C ATOM 275 C GLY A 17 15.563 -3.274 -19.436 1.00 21.44 C ATOM 276 O GLY A 17 15.910 -4.241 -18.757 1.00 4.25 O ATOM 0 H GLY A 17 14.652 -1.206 -17.892 1.00 63.11 H new ATOM 0 HA2 GLY A 17 13.576 -3.297 -18.643 1.00 4.24 H new ATOM 0 HA3 GLY A 17 13.687 -2.688 -20.282 1.00 4.24 H new ATOM 280 N PRO A 18 16.382 -2.695 -20.326 1.00 21.10 N ATOM 281 CA PRO A 18 17.751 -3.162 -20.563 1.00 4.24 C ATOM 282 C PRO A 18 18.673 -2.876 -19.382 1.00 23.50 C ATOM 283 O PRO A 18 18.297 -2.211 -18.416 1.00 64.55 O ATOM 284 CB PRO A 18 18.192 -2.361 -21.791 1.00 32.23 C ATOM 285 CG PRO A 18 17.356 -1.129 -21.759 1.00 54.41 C ATOM 286 CD PRO A 18 16.035 -1.539 -21.170 1.00 35.51 C ATOM 0 HA PRO A 18 17.795 -4.242 -20.703 1.00 4.24 H new ATOM 0 HB2 PRO A 18 19.254 -2.120 -21.746 1.00 32.23 H new ATOM 0 HB3 PRO A 18 18.032 -2.925 -22.710 1.00 32.23 H new ATOM 0 HG2 PRO A 18 17.828 -0.353 -21.156 1.00 54.41 H new ATOM 0 HG3 PRO A 18 17.226 -0.720 -22.761 1.00 54.41 H new ATOM 0 HD2 PRO A 18 15.588 -0.734 -20.586 1.00 35.51 H new ATOM 0 HD3 PRO A 18 15.316 -1.808 -21.944 1.00 35.51 H new ATOM 294 N PRO A 19 19.910 -3.390 -19.458 1.00 41.34 N ATOM 295 CA PRO A 19 20.912 -3.202 -18.404 1.00 54.15 C ATOM 296 C PRO A 19 21.408 -1.762 -18.326 1.00 60.25 C ATOM 297 O PRO A 19 22.573 -1.481 -18.606 1.00 14.12 O ATOM 298 CB PRO A 19 22.048 -4.137 -18.824 1.00 61.44 C ATOM 299 CG PRO A 19 21.902 -4.272 -20.301 1.00 32.32 C ATOM 300 CD PRO A 19 20.426 -4.193 -20.580 1.00 4.53 C ATOM 0 HA PRO A 19 20.508 -3.417 -17.415 1.00 54.15 H new ATOM 0 HB2 PRO A 19 23.020 -3.722 -18.559 1.00 61.44 H new ATOM 0 HB3 PRO A 19 21.968 -5.104 -18.328 1.00 61.44 H new ATOM 0 HG2 PRO A 19 22.440 -3.479 -20.820 1.00 32.32 H new ATOM 0 HG3 PRO A 19 22.315 -5.219 -20.649 1.00 32.32 H new ATOM 0 HD2 PRO A 19 20.223 -3.719 -21.540 1.00 4.53 H new ATOM 0 HD3 PRO A 19 19.969 -5.182 -20.610 1.00 4.53 H new ATOM 308 N GLY A 20 20.516 -0.853 -17.944 1.00 60.22 N ATOM 309 CA GLY A 20 20.883 0.547 -17.836 1.00 62.31 C ATOM 310 C GLY A 20 21.152 1.181 -19.186 1.00 41.50 C ATOM 311 O GLY A 20 22.111 1.937 -19.344 1.00 73.33 O ATOM 0 H GLY A 20 19.546 -1.061 -17.707 1.00 60.22 H new ATOM 0 HA2 GLY A 20 20.083 1.092 -17.335 1.00 62.31 H new ATOM 0 HA3 GLY A 20 21.771 0.640 -17.211 1.00 62.31 H new ATOM 315 N ALA A 21 20.305 0.873 -20.162 1.00 53.44 N ATOM 316 CA ALA A 21 20.455 1.419 -21.505 1.00 45.54 C ATOM 317 C ALA A 21 19.561 2.638 -21.706 1.00 72.13 C ATOM 318 O ALA A 21 20.048 3.749 -21.914 1.00 74.42 O ATOM 319 CB ALA A 21 20.142 0.355 -22.546 1.00 62.22 C ATOM 0 H ALA A 21 19.507 0.248 -20.048 1.00 53.44 H new ATOM 0 HA ALA A 21 21.490 1.737 -21.627 1.00 45.54 H new ATOM 0 HB1 ALA A 21 20.258 0.777 -23.544 1.00 62.22 H new ATOM 0 HB2 ALA A 21 20.826 -0.485 -22.425 1.00 62.22 H new ATOM 0 HB3 ALA A 21 19.117 0.009 -22.416 1.00 62.22 H new ATOM 325 N GLU A 22 18.251 2.421 -21.643 1.00 54.24 N ATOM 326 CA GLU A 22 17.289 3.503 -21.820 1.00 72.23 C ATOM 327 C GLU A 22 16.537 3.780 -20.522 1.00 2.34 C ATOM 328 O GLU A 22 15.936 2.890 -19.920 1.00 52.04 O ATOM 329 CB GLU A 22 16.297 3.156 -22.932 1.00 53.14 C ATOM 330 CG GLU A 22 16.194 4.222 -24.010 1.00 60.15 C ATOM 331 CD GLU A 22 14.834 4.244 -24.682 1.00 24.25 C ATOM 332 OE1 GLU A 22 14.125 3.218 -24.621 1.00 24.25 O ATOM 333 OE2 GLU A 22 14.480 5.288 -25.268 1.00 14.14 O ATOM 0 H GLU A 22 17.832 1.507 -21.471 1.00 54.24 H new ATOM 0 HA GLU A 22 17.839 4.401 -22.100 1.00 72.23 H new ATOM 0 HB2 GLU A 22 16.595 2.214 -23.392 1.00 53.14 H new ATOM 0 HB3 GLU A 22 15.312 2.999 -22.493 1.00 53.14 H new ATOM 0 HG2 GLU A 22 16.393 5.199 -23.570 1.00 60.15 H new ATOM 0 HG3 GLU A 22 16.964 4.048 -24.762 1.00 60.15 H new ATOM 340 N PRO A 23 16.572 5.045 -20.077 1.00 51.42 N ATOM 341 CA PRO A 23 15.900 5.471 -18.846 1.00 32.42 C ATOM 342 C PRO A 23 14.381 5.456 -18.980 1.00 31.24 C ATOM 343 O PRO A 23 13.762 6.488 -19.238 1.00 61.43 O ATOM 344 CB PRO A 23 16.405 6.901 -18.642 1.00 13.12 C ATOM 345 CG PRO A 23 16.772 7.371 -20.007 1.00 11.42 C ATOM 346 CD PRO A 23 17.270 6.158 -20.743 1.00 15.31 C ATOM 0 HA PRO A 23 16.118 4.805 -18.011 1.00 32.42 H new ATOM 0 HB2 PRO A 23 15.635 7.533 -18.199 1.00 13.12 H new ATOM 0 HB3 PRO A 23 17.263 6.926 -17.971 1.00 13.12 H new ATOM 0 HG2 PRO A 23 15.912 7.809 -20.513 1.00 11.42 H new ATOM 0 HG3 PRO A 23 17.541 8.142 -19.961 1.00 11.42 H new ATOM 0 HD2 PRO A 23 17.029 6.205 -21.805 1.00 15.31 H new ATOM 0 HD3 PRO A 23 18.353 6.057 -20.666 1.00 15.31 H new ATOM 354 N GLN A 24 13.787 4.280 -18.801 1.00 41.14 N ATOM 355 CA GLN A 24 12.340 4.133 -18.903 1.00 20.51 C ATOM 356 C GLN A 24 11.777 3.429 -17.672 1.00 70.04 C ATOM 357 O GLN A 24 10.654 2.925 -17.692 1.00 74.43 O ATOM 358 CB GLN A 24 11.973 3.350 -20.165 1.00 23.11 C ATOM 359 CG GLN A 24 10.990 4.077 -21.068 1.00 4.51 C ATOM 360 CD GLN A 24 10.262 3.141 -22.012 1.00 43.43 C ATOM 361 OE1 GLN A 24 10.883 2.338 -22.709 1.00 32.31 O ATOM 362 NE2 GLN A 24 8.938 3.240 -22.040 1.00 44.45 N ATOM 0 H GLN A 24 14.285 3.416 -18.585 1.00 41.14 H new ATOM 0 HA GLN A 24 11.902 5.129 -18.962 1.00 20.51 H new ATOM 0 HB2 GLN A 24 12.882 3.138 -20.728 1.00 23.11 H new ATOM 0 HB3 GLN A 24 11.546 2.390 -19.875 1.00 23.11 H new ATOM 0 HG2 GLN A 24 10.261 4.606 -20.454 1.00 4.51 H new ATOM 0 HG3 GLN A 24 11.524 4.829 -21.649 1.00 4.51 H new ATOM 0 HE21 GLN A 24 8.465 3.920 -21.445 1.00 44.45 H new ATOM 0 HE22 GLN A 24 8.394 2.636 -22.657 1.00 44.45 H new TER 371 GLN A 24