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+ 161:sc= -1.09 (180deg=-1.85!) 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=0.036) 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= -0.736 K(o=-0.74,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.124 0.058 0.269 1.00 20.10 N ATOM 2 CA LYS A 1 1.764 0.119 -1.040 1.00 33.41 C ATOM 3 C LYS A 1 2.679 1.334 -1.142 1.00 43.21 C ATOM 4 O LYS A 1 3.747 1.270 -1.753 1.00 1.40 O ATOM 5 CB LYS A 1 0.706 0.169 -2.145 1.00 64.32 C ATOM 6 CG LYS A 1 -0.512 1.000 -1.784 1.00 13.11 C ATOM 7 CD LYS A 1 -0.821 2.032 -2.855 1.00 44.54 C ATOM 8 CE LYS A 1 -1.896 1.540 -3.811 1.00 72.31 C ATOM 9 NZ LYS A 1 -1.474 1.666 -5.234 1.00 32.53 N ATOM 0 H1 LYS A 1 0.288 -0.559 0.218 1.00 20.10 H new ATOM 0 H2 LYS A 1 1.795 -0.325 0.966 1.00 20.10 H new ATOM 0 H3 LYS A 1 0.832 1.014 0.558 1.00 20.10 H new ATOM 0 HA LYS A 1 2.368 -0.780 -1.164 1.00 33.41 H new ATOM 0 HB2 LYS A 1 1.157 0.575 -3.050 1.00 64.32 H new ATOM 0 HB3 LYS A 1 0.386 -0.847 -2.377 1.00 64.32 H new ATOM 0 HG2 LYS A 1 -1.373 0.345 -1.649 1.00 13.11 H new ATOM 0 HG3 LYS A 1 -0.341 1.502 -0.832 1.00 13.11 H new ATOM 0 HD2 LYS A 1 -1.148 2.959 -2.384 1.00 44.54 H new ATOM 0 HD3 LYS A 1 0.087 2.261 -3.413 1.00 44.54 H new ATOM 0 HE2 LYS A 1 -2.127 0.498 -3.592 1.00 72.31 H new ATOM 0 HE3 LYS A 1 -2.812 2.110 -3.652 1.00 72.31 H new ATOM 0 HZ1 LYS A 1 -2.234 1.320 -5.854 1.00 32.53 H new ATOM 0 HZ2 LYS A 1 -1.278 2.664 -5.451 1.00 32.53 H new ATOM 0 HZ3 LYS A 1 -0.615 1.102 -5.393 1.00 32.53 H new ATOM 23 N LEU A 2 2.256 2.440 -0.540 1.00 2.11 N ATOM 24 CA LEU A 2 3.039 3.671 -0.562 1.00 23.32 C ATOM 25 C LEU A 2 4.480 3.407 -0.137 1.00 64.34 C ATOM 26 O LEU A 2 4.757 3.156 1.035 1.00 42.32 O ATOM 27 CB LEU A 2 2.408 4.717 0.359 1.00 70.42 C ATOM 28 CG LEU A 2 1.214 5.482 -0.214 1.00 23.32 C ATOM 29 CD1 LEU A 2 0.256 4.530 -0.914 1.00 4.22 C ATOM 30 CD2 LEU A 2 0.497 6.251 0.886 1.00 75.32 C ATOM 0 H LEU A 2 1.375 2.510 -0.031 1.00 2.11 H new ATOM 0 HA LEU A 2 3.044 4.051 -1.584 1.00 23.32 H new ATOM 0 HB2 LEU A 2 2.090 4.220 1.276 1.00 70.42 H new ATOM 0 HB3 LEU A 2 3.177 5.438 0.637 1.00 70.42 H new ATOM 0 HG LEU A 2 1.583 6.197 -0.949 1.00 23.32 H new ATOM 0 HD11 LEU A 2 -0.587 5.092 -1.315 1.00 4.22 H new ATOM 0 HD12 LEU A 2 0.775 4.024 -1.728 1.00 4.22 H new ATOM 0 HD13 LEU A 2 -0.108 3.790 -0.201 1.00 4.22 H new ATOM 0 HD21 LEU A 2 -0.350 6.790 0.461 1.00 75.32 H new ATOM 0 HD22 LEU A 2 0.140 5.554 1.644 1.00 75.32 H new ATOM 0 HD23 LEU A 2 1.187 6.961 1.342 1.00 75.32 H new ATOM 42 N GLY A 3 5.396 3.467 -1.100 1.00 30.22 N ATOM 43 CA GLY A 3 6.798 3.234 -0.806 1.00 11.14 C ATOM 44 C GLY A 3 7.336 1.994 -1.491 1.00 41.02 C ATOM 45 O GLY A 3 8.541 1.872 -1.713 1.00 21.35 O ATOM 0 H GLY A 3 5.192 3.673 -2.078 1.00 30.22 H new ATOM 0 HA2 GLY A 3 7.381 4.100 -1.120 1.00 11.14 H new ATOM 0 HA3 GLY A 3 6.928 3.135 0.272 1.00 11.14 H new ATOM 49 N PHE A 4 6.442 1.070 -1.827 1.00 52.31 N ATOM 50 CA PHE A 4 6.834 -0.168 -2.489 1.00 70.42 C ATOM 51 C PHE A 4 6.904 0.022 -4.002 1.00 31.24 C ATOM 52 O PHE A 4 7.859 -0.407 -4.649 1.00 63.01 O ATOM 53 CB PHE A 4 5.847 -1.288 -2.150 1.00 3.53 C ATOM 54 CG PHE A 4 5.029 -1.742 -3.324 1.00 63.45 C ATOM 55 CD1 PHE A 4 5.530 -2.681 -4.213 1.00 1.44 C ATOM 56 CD2 PHE A 4 3.760 -1.231 -3.541 1.00 32.10 C ATOM 57 CE1 PHE A 4 4.780 -3.102 -5.294 1.00 52.44 C ATOM 58 CE2 PHE A 4 3.005 -1.649 -4.621 1.00 11.43 C ATOM 59 CZ PHE A 4 3.516 -2.584 -5.499 1.00 51.02 C ATOM 0 H PHE A 4 5.441 1.156 -1.651 1.00 52.31 H new ATOM 0 HA PHE A 4 7.825 -0.445 -2.129 1.00 70.42 H new ATOM 0 HB2 PHE A 4 6.399 -2.139 -1.751 1.00 3.53 H new ATOM 0 HB3 PHE A 4 5.177 -0.945 -1.362 1.00 3.53 H new ATOM 0 HD1 PHE A 4 6.518 -3.088 -4.058 1.00 1.44 H new ATOM 0 HD2 PHE A 4 3.356 -0.498 -2.859 1.00 32.10 H new ATOM 0 HE1 PHE A 4 5.181 -3.835 -5.978 1.00 52.44 H new ATOM 0 HE2 PHE A 4 2.016 -1.244 -4.778 1.00 11.43 H new ATOM 0 HZ PHE A 4 2.928 -2.910 -6.345 1.00 51.02 H new ATOM 69 N PHE A 5 5.885 0.667 -4.558 1.00 55.44 N ATOM 70 CA PHE A 5 5.828 0.914 -5.995 1.00 24.33 C ATOM 71 C PHE A 5 6.664 2.134 -6.370 1.00 65.44 C ATOM 72 O PHE A 5 7.165 2.237 -7.490 1.00 61.24 O ATOM 73 CB PHE A 5 4.379 1.117 -6.442 1.00 64.15 C ATOM 74 CG PHE A 5 3.710 2.293 -5.791 1.00 41.23 C ATOM 75 CD1 PHE A 5 3.779 3.552 -6.366 1.00 72.02 C ATOM 76 CD2 PHE A 5 3.013 2.140 -4.604 1.00 13.32 C ATOM 77 CE1 PHE A 5 3.164 4.637 -5.770 1.00 33.43 C ATOM 78 CE2 PHE A 5 2.395 3.221 -4.003 1.00 42.10 C ATOM 79 CZ PHE A 5 2.472 4.471 -4.586 1.00 32.10 C ATOM 0 H PHE A 5 5.087 1.029 -4.036 1.00 55.44 H new ATOM 0 HA PHE A 5 6.239 0.043 -6.505 1.00 24.33 H new ATOM 0 HB2 PHE A 5 4.356 1.249 -7.524 1.00 64.15 H new ATOM 0 HB3 PHE A 5 3.809 0.215 -6.219 1.00 64.15 H new ATOM 0 HD1 PHE A 5 4.320 3.687 -7.291 1.00 72.02 H new ATOM 0 HD2 PHE A 5 2.952 1.165 -4.143 1.00 13.32 H new ATOM 0 HE1 PHE A 5 3.224 5.613 -6.229 1.00 33.43 H new ATOM 0 HE2 PHE A 5 1.853 3.088 -3.079 1.00 42.10 H new ATOM 0 HZ PHE A 5 1.992 5.317 -4.117 1.00 32.10 H new ATOM 89 N LYS A 6 6.811 3.057 -5.426 1.00 31.41 N ATOM 90 CA LYS A 6 7.586 4.270 -5.655 1.00 2.11 C ATOM 91 C LYS A 6 9.063 3.943 -5.855 1.00 35.12 C ATOM 92 O LYS A 6 9.743 4.573 -6.664 1.00 64.33 O ATOM 93 CB LYS A 6 7.421 5.235 -4.478 1.00 64.24 C ATOM 94 CG LYS A 6 7.006 6.635 -4.894 1.00 14.31 C ATOM 95 CD LYS A 6 5.639 6.637 -5.559 1.00 2.23 C ATOM 96 CE LYS A 6 5.267 8.023 -6.064 1.00 63.44 C ATOM 97 NZ LYS A 6 4.571 7.965 -7.379 1.00 73.43 N ATOM 0 H LYS A 6 6.403 2.988 -4.494 1.00 31.41 H new ATOM 0 HA LYS A 6 7.211 4.745 -6.562 1.00 2.11 H new ATOM 0 HB2 LYS A 6 6.676 4.833 -3.791 1.00 64.24 H new ATOM 0 HB3 LYS A 6 8.362 5.291 -3.931 1.00 64.24 H new ATOM 0 HG2 LYS A 6 6.987 7.285 -4.019 1.00 14.31 H new ATOM 0 HG3 LYS A 6 7.746 7.046 -5.580 1.00 14.31 H new ATOM 0 HD2 LYS A 6 5.637 5.933 -6.391 1.00 2.23 H new ATOM 0 HD3 LYS A 6 4.887 6.293 -4.849 1.00 2.23 H new ATOM 0 HE2 LYS A 6 4.624 8.515 -5.334 1.00 63.44 H new ATOM 0 HE3 LYS A 6 6.168 8.630 -6.156 1.00 63.44 H new ATOM 0 HZ1 LYS A 6 4.334 8.929 -7.689 1.00 73.43 H new ATOM 0 HZ2 LYS A 6 5.194 7.518 -8.082 1.00 73.43 H new ATOM 0 HZ3 LYS A 6 3.698 7.407 -7.286 1.00 73.43 H new ATOM 111 N ARG A 7 9.550 2.954 -5.113 1.00 64.33 N ATOM 112 CA ARG A 7 10.946 2.543 -5.210 1.00 10.11 C ATOM 113 C ARG A 7 11.150 1.582 -6.378 1.00 5.35 C ATOM 114 O ARG A 7 12.206 1.576 -7.010 1.00 22.21 O ATOM 115 CB ARG A 7 11.396 1.882 -3.906 1.00 65.52 C ATOM 116 CG ARG A 7 12.778 1.253 -3.988 1.00 1.32 C ATOM 117 CD ARG A 7 13.832 2.275 -4.386 1.00 31.30 C ATOM 118 NE ARG A 7 15.187 1.755 -4.224 1.00 30.21 N ATOM 119 CZ ARG A 7 16.280 2.496 -4.363 1.00 43.35 C ATOM 120 NH1 ARG A 7 16.178 3.783 -4.666 1.00 3.23 N ATOM 121 NH2 ARG A 7 17.479 1.951 -4.200 1.00 73.31 N ATOM 0 H ARG A 7 8.999 2.423 -4.439 1.00 64.33 H new ATOM 0 HA ARG A 7 11.550 3.433 -5.385 1.00 10.11 H new ATOM 0 HB2 ARG A 7 11.392 2.627 -3.110 1.00 65.52 H new ATOM 0 HB3 ARG A 7 10.673 1.115 -3.629 1.00 65.52 H new ATOM 0 HG2 ARG A 7 13.038 0.817 -3.024 1.00 1.32 H new ATOM 0 HG3 ARG A 7 12.766 0.439 -4.713 1.00 1.32 H new ATOM 0 HD2 ARG A 7 13.678 2.569 -5.424 1.00 31.30 H new ATOM 0 HD3 ARG A 7 13.713 3.173 -3.780 1.00 31.30 H new ATOM 0 HE ARG A 7 15.300 0.768 -3.991 1.00 30.21 H new ATOM 0 HH11 ARG A 7 15.258 4.206 -4.793 1.00 3.23 H new ATOM 0 HH12 ARG A 7 17.019 4.350 -4.772 1.00 3.23 H new ATOM 0 HH21 ARG A 7 17.562 0.961 -3.968 1.00 73.31 H new ATOM 0 HH22 ARG A 7 18.318 2.522 -4.307 1.00 73.31 H new ATOM 135 N GLN A 8 10.134 0.773 -6.656 1.00 72.11 N ATOM 136 CA GLN A 8 10.203 -0.193 -7.747 1.00 3.44 C ATOM 137 C GLN A 8 9.981 0.490 -9.092 1.00 61.55 C ATOM 138 O GLN A 8 10.407 -0.014 -10.132 1.00 50.55 O ATOM 139 CB GLN A 8 9.165 -1.298 -7.544 1.00 45.12 C ATOM 140 CG GLN A 8 9.674 -2.684 -7.908 1.00 12.32 C ATOM 141 CD GLN A 8 9.159 -3.160 -9.252 1.00 30.23 C ATOM 142 OE1 GLN A 8 9.746 -2.868 -10.294 1.00 4.14 O ATOM 143 NE2 GLN A 8 8.056 -3.899 -9.235 1.00 54.22 N ATOM 0 H GLN A 8 9.253 0.766 -6.142 1.00 72.11 H new ATOM 0 HA GLN A 8 11.199 -0.636 -7.745 1.00 3.44 H new ATOM 0 HB2 GLN A 8 8.846 -1.299 -6.502 1.00 45.12 H new ATOM 0 HB3 GLN A 8 8.285 -1.073 -8.146 1.00 45.12 H new ATOM 0 HG2 GLN A 8 10.764 -2.674 -7.923 1.00 12.32 H new ATOM 0 HG3 GLN A 8 9.372 -3.392 -7.136 1.00 12.32 H new ATOM 0 HE21 GLN A 8 7.602 -4.117 -8.348 1.00 54.22 H new ATOM 0 HE22 GLN A 8 7.663 -4.249 -10.109 1.00 54.22 H new ATOM 152 N TYR A 9 9.312 1.637 -9.065 1.00 72.43 N ATOM 153 CA TYR A 9 9.030 2.386 -10.284 1.00 5.43 C ATOM 154 C TYR A 9 10.219 3.260 -10.673 1.00 24.14 C ATOM 155 O TYR A 9 10.503 3.453 -11.855 1.00 2.01 O ATOM 156 CB TYR A 9 7.785 3.255 -10.097 1.00 70.52 C ATOM 157 CG TYR A 9 6.488 2.491 -10.239 1.00 32.33 C ATOM 158 CD1 TYR A 9 6.447 1.113 -10.060 1.00 40.32 C ATOM 159 CD2 TYR A 9 5.303 3.146 -10.552 1.00 23.11 C ATOM 160 CE1 TYR A 9 5.264 0.411 -10.189 1.00 44.02 C ATOM 161 CE2 TYR A 9 4.116 2.452 -10.681 1.00 51.03 C ATOM 162 CZ TYR A 9 4.102 1.085 -10.499 1.00 75.13 C ATOM 163 OH TYR A 9 2.921 0.390 -10.629 1.00 31.22 O ATOM 0 H TYR A 9 8.955 2.069 -8.213 1.00 72.43 H new ATOM 0 HA TYR A 9 8.849 1.671 -11.086 1.00 5.43 H new ATOM 0 HB2 TYR A 9 7.819 3.717 -9.110 1.00 70.52 H new ATOM 0 HB3 TYR A 9 7.803 4.063 -10.828 1.00 70.52 H new ATOM 0 HD1 TYR A 9 7.355 0.582 -9.816 1.00 40.32 H new ATOM 0 HD2 TYR A 9 5.310 4.216 -10.697 1.00 23.11 H new ATOM 0 HE1 TYR A 9 5.250 -0.660 -10.048 1.00 44.02 H new ATOM 0 HE2 TYR A 9 3.204 2.977 -10.923 1.00 51.03 H new ATOM 0 HH TYR A 9 2.197 1.013 -10.848 1.00 31.22 H new ATOM 173 N LYS A 10 10.912 3.786 -9.668 1.00 63.42 N ATOM 174 CA LYS A 10 12.072 4.637 -9.902 1.00 5.43 C ATOM 175 C LYS A 10 13.270 3.812 -10.361 1.00 70.12 C ATOM 176 O LYS A 10 14.143 4.310 -11.072 1.00 24.04 O ATOM 177 CB LYS A 10 12.429 5.408 -8.629 1.00 3.42 C ATOM 178 CG LYS A 10 11.738 6.756 -8.520 1.00 41.52 C ATOM 179 CD LYS A 10 12.275 7.566 -7.352 1.00 30.03 C ATOM 180 CE LYS A 10 12.028 9.054 -7.545 1.00 1.44 C ATOM 181 NZ LYS A 10 11.238 9.635 -6.424 1.00 55.22 N ATOM 0 H LYS A 10 10.690 3.637 -8.684 1.00 63.42 H new ATOM 0 HA LYS A 10 11.818 5.345 -10.691 1.00 5.43 H new ATOM 0 HB2 LYS A 10 12.165 4.803 -7.762 1.00 3.42 H new ATOM 0 HB3 LYS A 10 13.508 5.559 -8.596 1.00 3.42 H new ATOM 0 HG2 LYS A 10 11.879 7.314 -9.446 1.00 41.52 H new ATOM 0 HG3 LYS A 10 10.665 6.607 -8.398 1.00 41.52 H new ATOM 0 HD2 LYS A 10 11.800 7.234 -6.429 1.00 30.03 H new ATOM 0 HD3 LYS A 10 13.344 7.385 -7.243 1.00 30.03 H new ATOM 0 HE2 LYS A 10 12.983 9.573 -7.624 1.00 1.44 H new ATOM 0 HE3 LYS A 10 11.499 9.216 -8.484 1.00 1.44 H new ATOM 0 HZ1 LYS A 10 11.091 10.651 -6.593 1.00 55.22 H new ATOM 0 HZ2 LYS A 10 10.316 9.157 -6.364 1.00 55.22 H new ATOM 0 HZ3 LYS A 10 11.754 9.504 -5.531 1.00 55.22 H new ATOM 195 N ASP A 11 13.303 2.548 -9.953 1.00 3.34 N ATOM 196 CA ASP A 11 14.393 1.653 -10.325 1.00 35.13 C ATOM 197 C ASP A 11 14.287 1.249 -11.792 1.00 51.31 C ATOM 198 O ASP A 11 15.291 1.181 -12.501 1.00 33.33 O ATOM 199 CB ASP A 11 14.382 0.407 -9.438 1.00 62.42 C ATOM 200 CG ASP A 11 15.270 0.557 -8.218 1.00 72.53 C ATOM 201 OD1 ASP A 11 15.091 1.542 -7.472 1.00 73.52 O ATOM 202 OD2 ASP A 11 16.144 -0.311 -8.010 1.00 43.32 O ATOM 0 H ASP A 11 12.588 2.120 -9.365 1.00 3.34 H new ATOM 0 HA ASP A 11 15.333 2.185 -10.180 1.00 35.13 H new ATOM 0 HB2 ASP A 11 13.361 0.202 -9.117 1.00 62.42 H new ATOM 0 HB3 ASP A 11 14.712 -0.453 -10.021 1.00 62.42 H new ATOM 207 N MET A 12 13.065 0.982 -12.241 1.00 12.24 N ATOM 208 CA MET A 12 12.829 0.585 -13.624 1.00 15.31 C ATOM 209 C MET A 12 12.843 1.799 -14.548 1.00 13.13 C ATOM 210 O MET A 12 13.057 1.671 -15.753 1.00 20.23 O ATOM 211 CB MET A 12 11.491 -0.147 -13.745 1.00 71.14 C ATOM 212 CG MET A 12 11.580 -1.449 -14.525 1.00 34.10 C ATOM 213 SD MET A 12 9.965 -2.200 -14.809 1.00 22.01 S ATOM 214 CE MET A 12 10.093 -2.632 -16.542 1.00 52.15 C ATOM 0 H MET A 12 12.223 1.033 -11.667 1.00 12.24 H new ATOM 0 HA MET A 12 13.632 -0.088 -13.925 1.00 15.31 H new ATOM 0 HB2 MET A 12 11.109 -0.357 -12.746 1.00 71.14 H new ATOM 0 HB3 MET A 12 10.769 0.510 -14.231 1.00 71.14 H new ATOM 0 HG2 MET A 12 12.063 -1.261 -15.484 1.00 34.10 H new ATOM 0 HG3 MET A 12 12.212 -2.151 -13.982 1.00 34.10 H new ATOM 0 HE1 MET A 12 9.168 -3.108 -16.868 1.00 52.15 H new ATOM 0 HE2 MET A 12 10.264 -1.730 -17.130 1.00 52.15 H new ATOM 0 HE3 MET A 12 10.925 -3.321 -16.685 1.00 52.15 H new ATOM 224 N MET A 13 12.613 2.976 -13.975 1.00 32.03 N ATOM 225 CA MET A 13 12.600 4.212 -14.748 1.00 2.52 C ATOM 226 C MET A 13 14.021 4.671 -15.062 1.00 54.33 C ATOM 227 O MET A 13 14.223 5.620 -15.821 1.00 31.34 O ATOM 228 CB MET A 13 11.855 5.309 -13.984 1.00 71.13 C ATOM 229 CG MET A 13 10.374 5.382 -14.318 1.00 34.03 C ATOM 230 SD MET A 13 9.709 7.051 -14.164 1.00 35.23 S ATOM 231 CE MET A 13 8.298 6.756 -13.100 1.00 52.31 C ATOM 0 H MET A 13 12.433 3.100 -12.979 1.00 32.03 H new ATOM 0 HA MET A 13 12.083 4.018 -15.688 1.00 2.52 H new ATOM 0 HB2 MET A 13 11.970 5.137 -12.914 1.00 71.13 H new ATOM 0 HB3 MET A 13 12.317 6.272 -14.204 1.00 71.13 H new ATOM 0 HG2 MET A 13 10.217 5.025 -15.336 1.00 34.03 H new ATOM 0 HG3 MET A 13 9.823 4.713 -13.657 1.00 34.03 H new ATOM 0 HE1 MET A 13 7.781 7.697 -12.912 1.00 52.31 H new ATOM 0 HE2 MET A 13 7.616 6.058 -13.585 1.00 52.31 H new ATOM 0 HE3 MET A 13 8.637 6.333 -12.154 1.00 52.31 H new HETATM 241 N SEP A 14 15.001 3.993 -14.475 1.00 32.33 N HETATM 242 CA SEP A 14 16.402 4.334 -14.689 1.00 62.25 C HETATM 243 CB SEP A 14 17.183 4.224 -13.378 1.00 75.31 C HETATM 244 OG SEP A 14 18.315 5.076 -13.385 1.00 72.24 O HETATM 245 C SEP A 14 17.027 3.425 -15.744 1.00 40.40 C HETATM 246 O SEP A 14 17.878 3.855 -16.522 1.00 73.15 O HETATM 0 HB3 SEP A 14 16.534 4.484 -12.542 1.00 75.31 H new HETATM 0 HB2 SEP A 14 17.501 3.193 -13.226 1.00 75.31 H new HETATM 0 HA SEP A 14 16.449 5.363 -15.046 1.00 62.25 H new HETATM 0 H SEP A 14 14.677 3.729 -13.545 1.00 32.33 H new ATOM 251 N GLU A 15 16.598 2.167 -15.762 1.00 13.41 N ATOM 252 CA GLU A 15 17.116 1.198 -16.720 1.00 34.20 C ATOM 253 C GLU A 15 16.143 1.007 -17.881 1.00 5.42 C ATOM 254 O GLU A 15 16.555 0.801 -19.022 1.00 33.03 O ATOM 255 CB GLU A 15 17.374 -0.144 -16.032 1.00 25.11 C ATOM 256 CG GLU A 15 18.695 -0.199 -15.282 1.00 50.12 C ATOM 257 CD GLU A 15 18.512 -0.423 -13.794 1.00 12.24 C ATOM 258 OE1 GLU A 15 18.082 -1.531 -13.409 1.00 41.25 O ATOM 259 OE2 GLU A 15 18.798 0.509 -13.013 1.00 53.13 O ATOM 0 H GLU A 15 15.894 1.795 -15.125 1.00 13.41 H new ATOM 0 HA GLU A 15 18.056 1.583 -17.115 1.00 34.20 H new ATOM 0 HB2 GLU A 15 16.561 -0.348 -15.335 1.00 25.11 H new ATOM 0 HB3 GLU A 15 17.358 -0.936 -16.781 1.00 25.11 H new ATOM 0 HG2 GLU A 15 19.309 -1.000 -15.693 1.00 50.12 H new ATOM 0 HG3 GLU A 15 19.238 0.733 -15.441 1.00 50.12 H new ATOM 266 N GLY A 16 14.850 1.078 -17.580 1.00 22.12 N ATOM 267 CA GLY A 16 13.839 0.911 -18.607 1.00 62.44 C ATOM 268 C GLY A 16 13.824 -0.491 -19.183 1.00 65.54 C ATOM 269 O GLY A 16 13.200 -0.740 -20.214 1.00 21.32 O ATOM 0 H GLY A 16 14.485 1.248 -16.643 1.00 22.12 H new ATOM 0 HA2 GLY A 16 12.859 1.139 -18.188 1.00 62.44 H new ATOM 0 HA3 GLY A 16 14.018 1.628 -19.408 1.00 62.44 H new ATOM 273 N GLY A 17 14.516 -1.411 -18.517 1.00 3.10 N ATOM 274 CA GLY A 17 14.569 -2.784 -18.985 1.00 54.41 C ATOM 275 C GLY A 17 15.988 -3.269 -19.199 1.00 64.43 C ATOM 276 O GLY A 17 16.455 -4.199 -18.541 1.00 70.53 O ATOM 0 H GLY A 17 15.041 -1.230 -17.661 1.00 3.10 H new ATOM 0 HA2 GLY A 17 14.073 -3.431 -18.261 1.00 54.41 H new ATOM 0 HA3 GLY A 17 14.015 -2.868 -19.920 1.00 54.41 H new ATOM 280 N PRO A 18 16.700 -2.633 -20.141 1.00 50.34 N ATOM 281 CA PRO A 18 18.085 -2.989 -20.463 1.00 71.33 C ATOM 282 C PRO A 18 19.053 -2.622 -19.344 1.00 43.53 C ATOM 283 O PRO A 18 18.691 -1.965 -18.368 1.00 32.43 O ATOM 284 CB PRO A 18 18.381 -2.165 -21.719 1.00 33.12 C ATOM 285 CG PRO A 18 17.451 -1.004 -21.637 1.00 41.23 C ATOM 286 CD PRO A 18 16.207 -1.515 -20.964 1.00 65.44 C ATOM 0 HA PRO A 18 18.207 -4.063 -20.603 1.00 71.33 H new ATOM 0 HB2 PRO A 18 19.421 -1.839 -21.743 1.00 33.12 H new ATOM 0 HB3 PRO A 18 18.209 -2.747 -22.624 1.00 33.12 H new ATOM 0 HG2 PRO A 18 17.895 -0.188 -21.067 1.00 41.23 H new ATOM 0 HG3 PRO A 18 17.225 -0.614 -22.630 1.00 41.23 H new ATOM 0 HD2 PRO A 18 15.735 -0.745 -20.354 1.00 65.44 H new ATOM 0 HD3 PRO A 18 15.465 -1.847 -21.690 1.00 65.44 H new ATOM 294 N PRO A 19 20.315 -3.053 -19.487 1.00 44.43 N ATOM 295 CA PRO A 19 21.362 -2.779 -18.498 1.00 62.22 C ATOM 296 C PRO A 19 21.764 -1.308 -18.471 1.00 31.51 C ATOM 297 O PRO A 19 22.904 -0.961 -18.776 1.00 11.52 O ATOM 298 CB PRO A 19 22.533 -3.645 -18.972 1.00 14.50 C ATOM 299 CG PRO A 19 22.309 -3.816 -20.435 1.00 1.01 C ATOM 300 CD PRO A 19 20.818 -3.840 -20.626 1.00 12.31 C ATOM 0 HA PRO A 19 21.032 -3.002 -17.483 1.00 62.22 H new ATOM 0 HB2 PRO A 19 23.489 -3.162 -18.772 1.00 14.50 H new ATOM 0 HB3 PRO A 19 22.548 -4.606 -18.459 1.00 14.50 H new ATOM 0 HG2 PRO A 19 22.761 -2.999 -20.997 1.00 1.01 H new ATOM 0 HG3 PRO A 19 22.763 -4.740 -20.794 1.00 1.01 H new ATOM 0 HD2 PRO A 19 20.528 -3.398 -21.579 1.00 12.31 H new ATOM 0 HD3 PRO A 19 20.428 -4.858 -20.615 1.00 12.31 H new ATOM 308 N GLY A 20 20.819 -0.448 -18.103 1.00 22.22 N ATOM 309 CA GLY A 20 21.095 0.975 -18.042 1.00 50.32 C ATOM 310 C GLY A 20 21.241 1.597 -19.417 1.00 60.41 C ATOM 311 O GLY A 20 22.119 2.430 -19.639 1.00 22.30 O ATOM 0 H GLY A 20 19.868 -0.712 -17.846 1.00 22.22 H new ATOM 0 HA2 GLY A 20 20.290 1.475 -17.504 1.00 50.32 H new ATOM 0 HA3 GLY A 20 22.010 1.140 -17.473 1.00 50.32 H new ATOM 315 N ALA A 21 20.379 1.189 -20.343 1.00 42.53 N ATOM 316 CA ALA A 21 20.416 1.712 -21.703 1.00 41.15 C ATOM 317 C ALA A 21 19.423 2.856 -21.879 1.00 45.31 C ATOM 318 O ALA A 21 19.814 3.995 -22.133 1.00 64.14 O ATOM 319 CB ALA A 21 20.127 0.602 -22.703 1.00 44.23 C ATOM 0 H ALA A 21 19.647 0.498 -20.176 1.00 42.53 H new ATOM 0 HA ALA A 21 21.417 2.102 -21.888 1.00 41.15 H new ATOM 0 HB1 ALA A 21 20.158 1.007 -23.715 1.00 44.23 H new ATOM 0 HB2 ALA A 21 20.877 -0.182 -22.603 1.00 44.23 H new ATOM 0 HB3 ALA A 21 19.139 0.186 -22.509 1.00 44.23 H new ATOM 325 N GLU A 22 18.138 2.545 -21.742 1.00 63.03 N ATOM 326 CA GLU A 22 17.090 3.548 -21.888 1.00 3.42 C ATOM 327 C GLU A 22 16.395 3.806 -20.554 1.00 42.51 C ATOM 328 O GLU A 22 15.652 2.970 -20.041 1.00 14.23 O ATOM 329 CB GLU A 22 16.065 3.100 -22.931 1.00 61.43 C ATOM 330 CG GLU A 22 16.384 3.571 -24.340 1.00 63.11 C ATOM 331 CD GLU A 22 17.201 2.560 -25.122 1.00 54.54 C ATOM 332 OE1 GLU A 22 16.637 1.515 -25.508 1.00 61.15 O ATOM 333 OE2 GLU A 22 18.402 2.815 -25.348 1.00 60.33 O ATOM 0 H GLU A 22 17.798 1.607 -21.530 1.00 63.03 H new ATOM 0 HA GLU A 22 17.555 4.476 -22.222 1.00 3.42 H new ATOM 0 HB2 GLU A 22 16.006 2.012 -22.926 1.00 61.43 H new ATOM 0 HB3 GLU A 22 15.082 3.474 -22.646 1.00 61.43 H new ATOM 0 HG2 GLU A 22 15.454 3.770 -24.872 1.00 63.11 H new ATOM 0 HG3 GLU A 22 16.930 4.513 -24.289 1.00 63.11 H new ATOM 340 N PRO A 23 16.643 4.992 -19.978 1.00 55.42 N ATOM 341 CA PRO A 23 16.051 5.389 -18.697 1.00 53.01 C ATOM 342 C PRO A 23 14.551 5.644 -18.805 1.00 62.14 C ATOM 343 O PRO A 23 14.123 6.641 -19.386 1.00 71.34 O ATOM 344 CB PRO A 23 16.790 6.684 -18.351 1.00 14.12 C ATOM 345 CG PRO A 23 17.232 7.230 -19.664 1.00 41.52 C ATOM 346 CD PRO A 23 17.518 6.038 -20.534 1.00 25.43 C ATOM 0 HA PRO A 23 16.153 4.609 -17.942 1.00 53.01 H new ATOM 0 HB2 PRO A 23 16.138 7.385 -17.830 1.00 14.12 H new ATOM 0 HB3 PRO A 23 17.640 6.492 -17.696 1.00 14.12 H new ATOM 0 HG2 PRO A 23 16.459 7.858 -20.105 1.00 41.52 H new ATOM 0 HG3 PRO A 23 18.120 7.851 -19.549 1.00 41.52 H new ATOM 0 HD2 PRO A 23 17.288 6.240 -21.580 1.00 25.43 H new ATOM 0 HD3 PRO A 23 18.568 5.750 -20.488 1.00 25.43 H new ATOM 354 N GLN A 24 13.759 4.737 -18.242 1.00 43.22 N ATOM 355 CA GLN A 24 12.307 4.865 -18.276 1.00 42.25 C ATOM 356 C GLN A 24 11.822 5.848 -17.216 1.00 21.44 C ATOM 357 O GLN A 24 10.765 6.463 -17.361 1.00 44.43 O ATOM 358 CB GLN A 24 11.649 3.501 -18.064 1.00 73.13 C ATOM 359 CG GLN A 24 11.287 2.792 -19.359 1.00 54.14 C ATOM 360 CD GLN A 24 10.489 1.524 -19.127 1.00 71.03 C ATOM 361 OE1 GLN A 24 9.749 1.412 -18.149 1.00 42.33 O ATOM 362 NE2 GLN A 24 10.635 0.559 -20.028 1.00 51.31 N ATOM 0 H GLN A 24 14.098 3.906 -17.757 1.00 43.22 H new ATOM 0 HA GLN A 24 12.024 5.248 -19.256 1.00 42.25 H new ATOM 0 HB2 GLN A 24 12.324 2.867 -17.489 1.00 73.13 H new ATOM 0 HB3 GLN A 24 10.747 3.631 -17.466 1.00 73.13 H new ATOM 0 HG2 GLN A 24 10.711 3.469 -19.990 1.00 54.14 H new ATOM 0 HG3 GLN A 24 12.200 2.548 -19.903 1.00 54.14 H new ATOM 0 HE21 GLN A 24 11.259 0.694 -20.823 1.00 51.31 H new ATOM 0 HE22 GLN A 24 10.123 -0.317 -19.924 1.00 51.31 H new TER 371 GLN A 24