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+ 178:sc= -4.19! (180deg=-4.22!) 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=-0.15) 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 -131:sc= 0 (180deg=-0.0195) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0207 K(o=-0.021,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.876 0.175 -0.249 1.00 12.13 N ATOM 2 CA LYS A 1 1.681 0.145 -1.464 1.00 24.14 C ATOM 3 C LYS A 1 2.539 1.401 -1.579 1.00 40.11 C ATOM 4 O LYS A 1 3.630 1.370 -2.150 1.00 70.02 O ATOM 5 CB LYS A 1 0.781 0.014 -2.694 1.00 51.51 C ATOM 6 CG LYS A 1 -0.702 0.090 -2.374 1.00 2.05 C ATOM 7 CD LYS A 1 -1.125 1.507 -2.025 1.00 55.12 C ATOM 8 CE LYS A 1 -2.624 1.699 -2.199 1.00 52.54 C ATOM 9 NZ LYS A 1 -3.325 1.813 -0.890 1.00 43.42 N ATOM 0 H1 LYS A 1 0.276 -0.673 -0.209 1.00 12.13 H new ATOM 0 H2 LYS A 1 1.502 0.196 0.582 1.00 12.13 H new ATOM 0 H3 LYS A 1 0.276 1.024 -0.251 1.00 12.13 H new ATOM 0 HA LYS A 1 2.341 -0.721 -1.411 1.00 24.14 H new ATOM 0 HB2 LYS A 1 1.032 0.803 -3.403 1.00 51.51 H new ATOM 0 HB3 LYS A 1 0.990 -0.936 -3.187 1.00 51.51 H new ATOM 0 HG2 LYS A 1 -1.278 -0.262 -3.229 1.00 2.05 H new ATOM 0 HG3 LYS A 1 -0.930 -0.574 -1.541 1.00 2.05 H new ATOM 0 HD2 LYS A 1 -0.846 1.728 -0.995 1.00 55.12 H new ATOM 0 HD3 LYS A 1 -0.590 2.214 -2.659 1.00 55.12 H new ATOM 0 HE2 LYS A 1 -2.809 2.597 -2.789 1.00 52.54 H new ATOM 0 HE3 LYS A 1 -3.035 0.859 -2.759 1.00 52.54 H new ATOM 0 HZ1 LYS A 1 -4.344 1.943 -1.052 1.00 43.42 H new ATOM 0 HZ2 LYS A 1 -3.170 0.946 -0.337 1.00 43.42 H new ATOM 0 HZ3 LYS A 1 -2.951 2.630 -0.366 1.00 43.42 H new ATOM 23 N LEU A 2 2.040 2.504 -1.033 1.00 4.52 N ATOM 24 CA LEU A 2 2.762 3.772 -1.073 1.00 60.31 C ATOM 25 C LEU A 2 4.196 3.598 -0.582 1.00 35.13 C ATOM 26 O LEU A 2 4.436 3.412 0.610 1.00 34.35 O ATOM 27 CB LEU A 2 2.042 4.818 -0.221 1.00 41.52 C ATOM 28 CG LEU A 2 0.837 5.499 -0.871 1.00 10.30 C ATOM 29 CD1 LEU A 2 -0.048 4.473 -1.561 1.00 32.11 C ATOM 30 CD2 LEU A 2 0.043 6.280 0.166 1.00 53.54 C ATOM 0 H LEU A 2 1.139 2.547 -0.557 1.00 4.52 H new ATOM 0 HA LEU A 2 2.791 4.113 -2.108 1.00 60.31 H new ATOM 0 HB2 LEU A 2 1.711 4.341 0.701 1.00 41.52 H new ATOM 0 HB3 LEU A 2 2.762 5.587 0.059 1.00 41.52 H new ATOM 0 HG LEU A 2 1.201 6.199 -1.623 1.00 10.30 H new ATOM 0 HD11 LEU A 2 -0.900 4.976 -2.018 1.00 32.11 H new ATOM 0 HD12 LEU A 2 0.525 3.958 -2.332 1.00 32.11 H new ATOM 0 HD13 LEU A 2 -0.404 3.748 -0.829 1.00 32.11 H new ATOM 0 HD21 LEU A 2 -0.811 6.758 -0.314 1.00 53.54 H new ATOM 0 HD22 LEU A 2 -0.310 5.600 0.941 1.00 53.54 H new ATOM 0 HD23 LEU A 2 0.681 7.042 0.614 1.00 53.54 H new ATOM 42 N GLY A 3 5.146 3.662 -1.509 1.00 51.15 N ATOM 43 CA GLY A 3 6.544 3.512 -1.151 1.00 20.02 C ATOM 44 C GLY A 3 7.168 2.271 -1.758 1.00 2.14 C ATOM 45 O GLY A 3 8.385 2.201 -1.932 1.00 0.13 O ATOM 0 H GLY A 3 4.972 3.815 -2.502 1.00 51.15 H new ATOM 0 HA2 GLY A 3 7.097 4.391 -1.481 1.00 20.02 H new ATOM 0 HA3 GLY A 3 6.635 3.467 -0.066 1.00 20.02 H new ATOM 49 N PHE A 4 6.334 1.288 -2.079 1.00 61.12 N ATOM 50 CA PHE A 4 6.812 0.042 -2.668 1.00 35.14 C ATOM 51 C PHE A 4 6.921 0.164 -4.185 1.00 34.43 C ATOM 52 O PHE A 4 7.918 -0.243 -4.781 1.00 50.12 O ATOM 53 CB PHE A 4 5.874 -1.111 -2.303 1.00 70.12 C ATOM 54 CG PHE A 4 5.126 -1.670 -3.480 1.00 15.35 C ATOM 55 CD1 PHE A 4 5.709 -2.622 -4.300 1.00 12.21 C ATOM 56 CD2 PHE A 4 3.839 -1.242 -3.765 1.00 72.32 C ATOM 57 CE1 PHE A 4 5.023 -3.138 -5.383 1.00 73.20 C ATOM 58 CE2 PHE A 4 3.148 -1.755 -4.846 1.00 72.55 C ATOM 59 CZ PHE A 4 3.741 -2.704 -5.657 1.00 52.41 C ATOM 0 H PHE A 4 5.324 1.330 -1.941 1.00 61.12 H new ATOM 0 HA PHE A 4 7.804 -0.164 -2.266 1.00 35.14 H new ATOM 0 HB2 PHE A 4 6.455 -1.909 -1.839 1.00 70.12 H new ATOM 0 HB3 PHE A 4 5.157 -0.764 -1.558 1.00 70.12 H new ATOM 0 HD1 PHE A 4 6.711 -2.965 -4.091 1.00 12.21 H new ATOM 0 HD2 PHE A 4 3.371 -0.500 -3.135 1.00 72.32 H new ATOM 0 HE1 PHE A 4 5.489 -3.880 -6.014 1.00 73.20 H new ATOM 0 HE2 PHE A 4 2.145 -1.415 -5.057 1.00 72.55 H new ATOM 0 HZ PHE A 4 3.203 -3.105 -6.503 1.00 52.41 H new ATOM 69 N PHE A 5 5.887 0.726 -4.803 1.00 22.40 N ATOM 70 CA PHE A 5 5.865 0.900 -6.251 1.00 20.14 C ATOM 71 C PHE A 5 6.647 2.145 -6.661 1.00 34.44 C ATOM 72 O PHE A 5 7.172 2.224 -7.771 1.00 4.30 O ATOM 73 CB PHE A 5 4.423 1.002 -6.751 1.00 72.43 C ATOM 74 CG PHE A 5 3.668 2.164 -6.173 1.00 1.40 C ATOM 75 CD1 PHE A 5 3.702 3.405 -6.789 1.00 24.11 C ATOM 76 CD2 PHE A 5 2.925 2.017 -5.013 1.00 32.20 C ATOM 77 CE1 PHE A 5 3.009 4.477 -6.260 1.00 33.04 C ATOM 78 CE2 PHE A 5 2.229 3.085 -4.479 1.00 72.13 C ATOM 79 CZ PHE A 5 2.272 4.317 -5.103 1.00 32.24 C ATOM 0 H PHE A 5 5.054 1.068 -4.324 1.00 22.40 H new ATOM 0 HA PHE A 5 6.339 0.029 -6.704 1.00 20.14 H new ATOM 0 HB2 PHE A 5 4.429 1.088 -7.838 1.00 72.43 H new ATOM 0 HB3 PHE A 5 3.896 0.079 -6.507 1.00 72.43 H new ATOM 0 HD1 PHE A 5 4.277 3.536 -7.694 1.00 24.11 H new ATOM 0 HD2 PHE A 5 2.889 1.057 -4.520 1.00 32.20 H new ATOM 0 HE1 PHE A 5 3.044 5.439 -6.751 1.00 33.04 H new ATOM 0 HE2 PHE A 5 1.652 2.957 -3.575 1.00 72.13 H new ATOM 0 HZ PHE A 5 1.730 5.153 -4.687 1.00 32.24 H new ATOM 89 N LYS A 6 6.718 3.115 -5.756 1.00 42.41 N ATOM 90 CA LYS A 6 7.435 4.357 -6.021 1.00 3.02 C ATOM 91 C LYS A 6 8.932 4.101 -6.163 1.00 3.25 C ATOM 92 O LYS A 6 9.603 4.727 -6.983 1.00 65.02 O ATOM 93 CB LYS A 6 7.184 5.365 -4.897 1.00 75.02 C ATOM 94 CG LYS A 6 6.710 6.721 -5.391 1.00 71.12 C ATOM 95 CD LYS A 6 5.366 6.620 -6.093 1.00 42.45 C ATOM 96 CE LYS A 6 4.944 7.958 -6.683 1.00 30.51 C ATOM 97 NZ LYS A 6 3.872 8.605 -5.877 1.00 73.14 N ATOM 0 H LYS A 6 6.288 3.065 -4.832 1.00 42.41 H new ATOM 0 HA LYS A 6 7.064 4.768 -6.959 1.00 3.02 H new ATOM 0 HB2 LYS A 6 6.440 4.956 -4.213 1.00 75.02 H new ATOM 0 HB3 LYS A 6 8.103 5.497 -4.326 1.00 75.02 H new ATOM 0 HG2 LYS A 6 6.631 7.409 -4.549 1.00 71.12 H new ATOM 0 HG3 LYS A 6 7.449 7.138 -6.075 1.00 71.12 H new ATOM 0 HD2 LYS A 6 5.423 5.873 -6.885 1.00 42.45 H new ATOM 0 HD3 LYS A 6 4.610 6.278 -5.386 1.00 42.45 H new ATOM 0 HE2 LYS A 6 5.808 8.620 -6.737 1.00 30.51 H new ATOM 0 HE3 LYS A 6 4.592 7.810 -7.704 1.00 30.51 H new ATOM 0 HZ1 LYS A 6 3.612 9.514 -6.311 1.00 73.14 H new ATOM 0 HZ2 LYS A 6 3.038 7.984 -5.847 1.00 73.14 H new ATOM 0 HZ3 LYS A 6 4.216 8.769 -4.910 1.00 73.14 H new ATOM 111 N ARG A 7 9.449 3.177 -5.359 1.00 12.20 N ATOM 112 CA ARG A 7 10.866 2.839 -5.396 1.00 24.24 C ATOM 113 C ARG A 7 11.158 1.838 -6.510 1.00 51.31 C ATOM 114 O ARG A 7 12.232 1.860 -7.110 1.00 61.33 O ATOM 115 CB ARG A 7 11.310 2.263 -4.050 1.00 20.24 C ATOM 116 CG ARG A 7 12.814 2.303 -3.836 1.00 3.21 C ATOM 117 CD ARG A 7 13.371 0.921 -3.534 1.00 24.15 C ATOM 118 NE ARG A 7 14.818 0.945 -3.337 1.00 63.10 N ATOM 119 CZ ARG A 7 15.405 1.444 -2.255 1.00 12.32 C ATOM 120 NH1 ARG A 7 14.672 1.958 -1.277 1.00 13.12 N ATOM 121 NH2 ARG A 7 16.727 1.430 -2.149 1.00 45.02 N ATOM 0 H ARG A 7 8.907 2.650 -4.674 1.00 12.20 H new ATOM 0 HA ARG A 7 11.426 3.753 -5.596 1.00 24.24 H new ATOM 0 HB2 ARG A 7 10.823 2.818 -3.248 1.00 20.24 H new ATOM 0 HB3 ARG A 7 10.968 1.231 -3.976 1.00 20.24 H new ATOM 0 HG2 ARG A 7 13.299 2.705 -4.726 1.00 3.21 H new ATOM 0 HG3 ARG A 7 13.048 2.978 -3.013 1.00 3.21 H new ATOM 0 HD2 ARG A 7 12.890 0.524 -2.640 1.00 24.15 H new ATOM 0 HD3 ARG A 7 13.128 0.245 -4.354 1.00 24.15 H new ATOM 0 HE ARG A 7 15.411 0.557 -4.071 1.00 63.10 H new ATOM 0 HH11 ARG A 7 13.655 1.971 -1.355 1.00 13.12 H new ATOM 0 HH12 ARG A 7 15.125 2.341 -0.447 1.00 13.12 H new ATOM 0 HH21 ARG A 7 17.295 1.036 -2.899 1.00 45.02 H new ATOM 0 HH22 ARG A 7 17.176 1.814 -1.317 1.00 45.02 H new ATOM 135 N GLN A 8 10.194 0.964 -6.780 1.00 24.50 N ATOM 136 CA GLN A 8 10.349 -0.045 -7.821 1.00 71.43 C ATOM 137 C GLN A 8 10.133 0.562 -9.204 1.00 23.43 C ATOM 138 O GLN A 8 10.619 0.037 -10.206 1.00 21.52 O ATOM 139 CB GLN A 8 9.365 -1.195 -7.597 1.00 21.00 C ATOM 140 CG GLN A 8 9.965 -2.568 -7.853 1.00 22.11 C ATOM 141 CD GLN A 8 10.227 -3.338 -6.574 1.00 21.23 C ATOM 142 OE1 GLN A 8 9.335 -3.502 -5.740 1.00 44.33 O ATOM 143 NE2 GLN A 8 11.455 -3.817 -6.411 1.00 41.32 N ATOM 0 H GLN A 8 9.298 0.934 -6.293 1.00 24.50 H new ATOM 0 HA GLN A 8 11.367 -0.431 -7.768 1.00 71.43 H new ATOM 0 HB2 GLN A 8 8.998 -1.154 -6.571 1.00 21.00 H new ATOM 0 HB3 GLN A 8 8.503 -1.057 -8.250 1.00 21.00 H new ATOM 0 HG2 GLN A 8 9.290 -3.143 -8.487 1.00 22.11 H new ATOM 0 HG3 GLN A 8 10.900 -2.455 -8.403 1.00 22.11 H new ATOM 0 HE21 GLN A 8 12.164 -3.658 -7.127 1.00 41.32 H new ATOM 0 HE22 GLN A 8 11.689 -4.344 -5.570 1.00 41.32 H new ATOM 152 N TYR A 9 9.402 1.670 -9.250 1.00 61.42 N ATOM 153 CA TYR A 9 9.120 2.347 -10.510 1.00 73.43 C ATOM 154 C TYR A 9 10.272 3.266 -10.905 1.00 15.03 C ATOM 155 O TYR A 9 10.579 3.425 -12.086 1.00 71.34 O ATOM 156 CB TYR A 9 7.824 3.152 -10.401 1.00 51.04 C ATOM 157 CG TYR A 9 6.575 2.312 -10.544 1.00 31.34 C ATOM 158 CD1 TYR A 9 6.604 0.943 -10.307 1.00 24.15 C ATOM 159 CD2 TYR A 9 5.366 2.886 -10.916 1.00 11.11 C ATOM 160 CE1 TYR A 9 5.466 0.171 -10.436 1.00 20.12 C ATOM 161 CE2 TYR A 9 4.222 2.122 -11.046 1.00 43.22 C ATOM 162 CZ TYR A 9 4.277 0.765 -10.805 1.00 45.24 C ATOM 163 OH TYR A 9 3.141 0.001 -10.935 1.00 72.55 O ATOM 0 H TYR A 9 8.994 2.118 -8.430 1.00 61.42 H new ATOM 0 HA TYR A 9 9.004 1.588 -11.283 1.00 73.43 H new ATOM 0 HB2 TYR A 9 7.802 3.660 -9.437 1.00 51.04 H new ATOM 0 HB3 TYR A 9 7.821 3.926 -11.169 1.00 51.04 H new ATOM 0 HD1 TYR A 9 7.533 0.474 -10.017 1.00 24.15 H new ATOM 0 HD2 TYR A 9 5.319 3.948 -11.107 1.00 11.11 H new ATOM 0 HE1 TYR A 9 5.507 -0.892 -10.249 1.00 20.12 H new ATOM 0 HE2 TYR A 9 3.290 2.585 -11.335 1.00 43.22 H new ATOM 0 HH TYR A 9 2.391 0.573 -11.200 1.00 72.55 H new ATOM 173 N LYS A 10 10.906 3.870 -9.906 1.00 24.11 N ATOM 174 CA LYS A 10 12.026 4.773 -10.145 1.00 62.30 C ATOM 175 C LYS A 10 13.279 3.994 -10.534 1.00 40.40 C ATOM 176 O LYS A 10 14.143 4.506 -11.246 1.00 2.31 O ATOM 177 CB LYS A 10 12.303 5.616 -8.898 1.00 63.04 C ATOM 178 CG LYS A 10 13.228 6.794 -9.154 1.00 31.41 C ATOM 179 CD LYS A 10 13.515 7.565 -7.877 1.00 35.04 C ATOM 180 CE LYS A 10 14.735 8.460 -8.028 1.00 11.11 C ATOM 181 NZ LYS A 10 15.950 7.848 -7.422 1.00 41.15 N ATOM 0 H LYS A 10 10.663 3.751 -8.923 1.00 24.11 H new ATOM 0 HA LYS A 10 11.759 5.433 -10.970 1.00 62.30 H new ATOM 0 HB2 LYS A 10 11.357 5.987 -8.503 1.00 63.04 H new ATOM 0 HB3 LYS A 10 12.742 4.980 -8.130 1.00 63.04 H new ATOM 0 HG2 LYS A 10 14.164 6.436 -9.582 1.00 31.41 H new ATOM 0 HG3 LYS A 10 12.775 7.460 -9.888 1.00 31.41 H new ATOM 0 HD2 LYS A 10 12.648 8.171 -7.614 1.00 35.04 H new ATOM 0 HD3 LYS A 10 13.675 6.865 -7.057 1.00 35.04 H new ATOM 0 HE2 LYS A 10 14.915 8.654 -9.085 1.00 11.11 H new ATOM 0 HE3 LYS A 10 14.540 9.423 -7.556 1.00 11.11 H new ATOM 0 HZ1 LYS A 10 16.760 8.489 -7.546 1.00 41.15 H new ATOM 0 HZ2 LYS A 10 15.788 7.686 -6.407 1.00 41.15 H new ATOM 0 HZ3 LYS A 10 16.152 6.941 -7.889 1.00 41.15 H new ATOM 195 N ASP A 11 13.370 2.755 -10.064 1.00 11.33 N ATOM 196 CA ASP A 11 14.516 1.905 -10.365 1.00 1.43 C ATOM 197 C ASP A 11 14.475 1.432 -11.814 1.00 65.52 C ATOM 198 O ASP A 11 15.502 1.386 -12.491 1.00 70.24 O ATOM 199 CB ASP A 11 14.547 0.701 -9.422 1.00 52.41 C ATOM 200 CG ASP A 11 15.826 -0.103 -9.551 1.00 54.42 C ATOM 201 OD1 ASP A 11 16.841 0.468 -10.001 1.00 24.42 O ATOM 202 OD2 ASP A 11 15.810 -1.302 -9.203 1.00 65.15 O ATOM 0 H ASP A 11 12.664 2.317 -9.473 1.00 11.33 H new ATOM 0 HA ASP A 11 15.422 2.493 -10.219 1.00 1.43 H new ATOM 0 HB2 ASP A 11 14.440 1.046 -8.394 1.00 52.41 H new ATOM 0 HB3 ASP A 11 13.693 0.057 -9.632 1.00 52.41 H new ATOM 207 N MET A 12 13.283 1.079 -12.283 1.00 31.11 N ATOM 208 CA MET A 12 13.109 0.608 -13.652 1.00 50.42 C ATOM 209 C MET A 12 13.036 1.781 -14.625 1.00 11.21 C ATOM 210 O MET A 12 13.190 1.607 -15.833 1.00 55.44 O ATOM 211 CB MET A 12 11.842 -0.242 -13.765 1.00 24.42 C ATOM 212 CG MET A 12 12.090 -1.627 -14.340 1.00 71.43 C ATOM 213 SD MET A 12 10.574 -2.589 -14.513 1.00 3.31 S ATOM 214 CE MET A 12 9.883 -1.867 -15.999 1.00 61.04 C ATOM 0 H MET A 12 12.423 1.110 -11.735 1.00 31.11 H new ATOM 0 HA MET A 12 13.973 -0.004 -13.911 1.00 50.42 H new ATOM 0 HB2 MET A 12 11.392 -0.343 -12.777 1.00 24.42 H new ATOM 0 HB3 MET A 12 11.119 0.279 -14.393 1.00 24.42 H new ATOM 0 HG2 MET A 12 12.568 -1.531 -15.315 1.00 71.43 H new ATOM 0 HG3 MET A 12 12.785 -2.165 -13.695 1.00 71.43 H new ATOM 0 HE1 MET A 12 8.836 -1.617 -15.829 1.00 61.04 H new ATOM 0 HE2 MET A 12 10.435 -0.963 -16.255 1.00 61.04 H new ATOM 0 HE3 MET A 12 9.957 -2.581 -16.819 1.00 61.04 H new ATOM 224 N MET A 13 12.800 2.974 -14.089 1.00 43.54 N ATOM 225 CA MET A 13 12.708 4.176 -14.911 1.00 71.43 C ATOM 226 C MET A 13 14.092 4.636 -15.358 1.00 53.14 C ATOM 227 O MET A 13 14.219 5.461 -16.263 1.00 64.33 O ATOM 228 CB MET A 13 12.010 5.296 -14.138 1.00 11.10 C ATOM 229 CG MET A 13 10.593 5.572 -14.615 1.00 2.33 C ATOM 230 SD MET A 13 10.027 7.230 -14.186 1.00 72.40 S ATOM 231 CE MET A 13 8.377 6.878 -13.584 1.00 10.32 C ATOM 0 H MET A 13 12.669 3.135 -13.090 1.00 43.54 H new ATOM 0 HA MET A 13 12.121 3.936 -15.797 1.00 71.43 H new ATOM 0 HB2 MET A 13 11.984 5.035 -13.080 1.00 11.10 H new ATOM 0 HB3 MET A 13 12.599 6.209 -14.226 1.00 11.10 H new ATOM 0 HG2 MET A 13 10.546 5.445 -15.697 1.00 2.33 H new ATOM 0 HG3 MET A 13 9.917 4.837 -14.178 1.00 2.33 H new ATOM 0 HE1 MET A 13 7.895 7.807 -13.279 1.00 10.32 H new ATOM 0 HE2 MET A 13 7.793 6.409 -14.376 1.00 10.32 H new ATOM 0 HE3 MET A 13 8.437 6.203 -12.730 1.00 10.32 H new HETATM 241 N SEP A 14 15.125 4.098 -14.718 1.00 40.42 N HETATM 242 CA SEP A 14 16.499 4.458 -15.048 1.00 24.34 C HETATM 243 CB SEP A 14 17.342 4.555 -13.775 1.00 5.23 C HETATM 244 OG SEP A 14 17.441 5.897 -13.330 1.00 20.02 O HETATM 245 C SEP A 14 17.114 3.438 -16.001 1.00 72.53 C HETATM 246 O SEP A 14 17.923 3.785 -16.861 1.00 14.10 O HETATM 0 HB3 SEP A 14 16.896 3.941 -12.992 1.00 5.23 H new HETATM 0 HB2 SEP A 14 18.339 4.157 -13.964 1.00 5.23 H new HETATM 0 HA SEP A 14 16.485 5.429 -15.542 1.00 24.34 H new HETATM 0 H SEP A 14 14.856 3.951 -13.745 1.00 40.42 H new ATOM 251 N GLU A 15 16.723 2.177 -15.841 1.00 60.05 N ATOM 252 CA GLU A 15 17.236 1.106 -16.687 1.00 70.25 C ATOM 253 C GLU A 15 16.312 0.862 -17.877 1.00 50.43 C ATOM 254 O GLU A 15 16.769 0.590 -18.987 1.00 11.14 O ATOM 255 CB GLU A 15 17.393 -0.183 -15.878 1.00 1.13 C ATOM 256 CG GLU A 15 16.095 -0.676 -15.260 1.00 43.30 C ATOM 257 CD GLU A 15 16.277 -1.171 -13.839 1.00 20.35 C ATOM 258 OE1 GLU A 15 17.091 -0.577 -13.102 1.00 11.53 O ATOM 259 OE2 GLU A 15 15.604 -2.154 -13.463 1.00 64.42 O ATOM 0 H GLU A 15 16.054 1.873 -15.134 1.00 60.05 H new ATOM 0 HA GLU A 15 18.212 1.412 -17.063 1.00 70.25 H new ATOM 0 HB2 GLU A 15 17.796 -0.962 -16.526 1.00 1.13 H new ATOM 0 HB3 GLU A 15 18.123 -0.018 -15.086 1.00 1.13 H new ATOM 0 HG2 GLU A 15 15.363 0.132 -15.268 1.00 43.30 H new ATOM 0 HG3 GLU A 15 15.688 -1.481 -15.872 1.00 43.30 H new ATOM 266 N GLY A 16 15.008 0.962 -17.637 1.00 0.32 N ATOM 267 CA GLY A 16 14.040 0.750 -18.697 1.00 32.34 C ATOM 268 C GLY A 16 14.132 -0.639 -19.296 1.00 63.43 C ATOM 269 O GLY A 16 13.609 -0.891 -20.381 1.00 35.34 O ATOM 0 H GLY A 16 14.605 1.186 -16.727 1.00 0.32 H new ATOM 0 HA2 GLY A 16 13.035 0.907 -18.304 1.00 32.34 H new ATOM 0 HA3 GLY A 16 14.196 1.491 -19.481 1.00 32.34 H new ATOM 273 N GLY A 17 14.803 -1.544 -18.589 1.00 73.33 N ATOM 274 CA GLY A 17 14.952 -2.904 -19.075 1.00 53.42 C ATOM 275 C GLY A 17 16.404 -3.316 -19.207 1.00 62.23 C ATOM 276 O GLY A 17 16.881 -4.216 -18.516 1.00 64.40 O ATOM 0 H GLY A 17 15.246 -1.360 -17.689 1.00 73.33 H new ATOM 0 HA2 GLY A 17 14.444 -3.587 -18.395 1.00 53.42 H new ATOM 0 HA3 GLY A 17 14.462 -2.996 -20.044 1.00 53.42 H new ATOM 280 N PRO A 18 17.133 -2.650 -20.115 1.00 54.32 N ATOM 281 CA PRO A 18 18.550 -2.936 -20.358 1.00 14.21 C ATOM 282 C PRO A 18 19.435 -2.511 -19.191 1.00 50.34 C ATOM 283 O PRO A 18 18.983 -1.882 -18.235 1.00 13.44 O ATOM 284 CB PRO A 18 18.871 -2.106 -21.603 1.00 51.42 C ATOM 285 CG PRO A 18 17.879 -0.994 -21.583 1.00 45.24 C ATOM 286 CD PRO A 18 16.629 -1.565 -20.974 1.00 51.13 C ATOM 0 HA PRO A 18 18.735 -4.003 -20.481 1.00 14.21 H new ATOM 0 HB2 PRO A 18 19.892 -1.726 -21.573 1.00 51.42 H new ATOM 0 HB3 PRO A 18 18.779 -2.702 -22.511 1.00 51.42 H new ATOM 0 HG2 PRO A 18 18.249 -0.152 -20.998 1.00 45.24 H new ATOM 0 HG3 PRO A 18 17.688 -0.623 -22.590 1.00 45.24 H new ATOM 0 HD2 PRO A 18 16.084 -0.817 -20.398 1.00 51.13 H new ATOM 0 HD3 PRO A 18 15.946 -1.940 -21.736 1.00 51.13 H new ATOM 294 N PRO A 19 20.727 -2.861 -19.270 1.00 44.32 N ATOM 295 CA PRO A 19 21.703 -2.524 -18.229 1.00 64.44 C ATOM 296 C PRO A 19 22.009 -1.031 -18.182 1.00 63.32 C ATOM 297 O PRO A 19 23.126 -0.607 -18.475 1.00 4.03 O ATOM 298 CB PRO A 19 22.949 -3.313 -18.643 1.00 52.50 C ATOM 299 CG PRO A 19 22.811 -3.494 -20.115 1.00 52.53 C ATOM 300 CD PRO A 19 21.336 -3.611 -20.382 1.00 34.13 C ATOM 0 HA PRO A 19 21.337 -2.770 -17.232 1.00 64.44 H new ATOM 0 HB2 PRO A 19 23.861 -2.771 -18.395 1.00 52.50 H new ATOM 0 HB3 PRO A 19 22.999 -4.273 -18.129 1.00 52.50 H new ATOM 0 HG2 PRO A 19 23.239 -2.649 -20.654 1.00 52.53 H new ATOM 0 HG3 PRO A 19 23.340 -4.386 -20.450 1.00 52.53 H new ATOM 0 HD2 PRO A 19 21.068 -3.185 -21.349 1.00 34.13 H new ATOM 0 HD3 PRO A 19 21.011 -4.651 -20.391 1.00 34.13 H new ATOM 308 N GLY A 20 21.009 -0.238 -17.811 1.00 74.12 N ATOM 309 CA GLY A 20 21.192 1.199 -17.732 1.00 54.42 C ATOM 310 C GLY A 20 21.374 1.836 -19.096 1.00 4.45 C ATOM 311 O GLY A 20 22.223 2.710 -19.271 1.00 63.11 O ATOM 0 H GLY A 20 20.075 -0.565 -17.564 1.00 74.12 H new ATOM 0 HA2 GLY A 20 20.329 1.646 -17.238 1.00 54.42 H new ATOM 0 HA3 GLY A 20 22.062 1.418 -17.113 1.00 54.42 H new ATOM 315 N ALA A 21 20.577 1.397 -20.064 1.00 1.22 N ATOM 316 CA ALA A 21 20.655 1.930 -21.418 1.00 52.51 C ATOM 317 C ALA A 21 19.609 3.018 -21.641 1.00 4.13 C ATOM 318 O ALA A 21 19.948 4.180 -21.864 1.00 72.21 O ATOM 319 CB ALA A 21 20.482 0.813 -22.436 1.00 54.01 C ATOM 0 H ALA A 21 19.870 0.673 -19.936 1.00 1.22 H new ATOM 0 HA ALA A 21 21.640 2.377 -21.549 1.00 52.51 H new ATOM 0 HB1 ALA A 21 20.542 1.226 -23.443 1.00 54.01 H new ATOM 0 HB2 ALA A 21 21.269 0.072 -22.300 1.00 54.01 H new ATOM 0 HB3 ALA A 21 19.510 0.340 -22.296 1.00 54.01 H new ATOM 325 N GLU A 22 18.339 2.633 -21.579 1.00 34.33 N ATOM 326 CA GLU A 22 17.244 3.576 -21.775 1.00 44.34 C ATOM 327 C GLU A 22 16.450 3.765 -20.486 1.00 23.00 C ATOM 328 O GLU A 22 15.921 2.815 -19.909 1.00 10.25 O ATOM 329 CB GLU A 22 16.317 3.091 -22.892 1.00 4.12 C ATOM 330 CG GLU A 22 15.404 4.175 -23.439 1.00 10.13 C ATOM 331 CD GLU A 22 14.138 3.614 -24.057 1.00 11.22 C ATOM 332 OE1 GLU A 22 14.218 2.560 -24.720 1.00 72.43 O ATOM 333 OE2 GLU A 22 13.067 4.231 -23.876 1.00 71.31 O ATOM 0 H GLU A 22 18.042 1.675 -21.395 1.00 34.33 H new ATOM 0 HA GLU A 22 17.673 4.536 -22.060 1.00 44.34 H new ATOM 0 HB2 GLU A 22 16.921 2.692 -23.706 1.00 4.12 H new ATOM 0 HB3 GLU A 22 15.707 2.270 -22.516 1.00 4.12 H new ATOM 0 HG2 GLU A 22 15.138 4.861 -22.635 1.00 10.13 H new ATOM 0 HG3 GLU A 22 15.943 4.755 -24.188 1.00 10.13 H new ATOM 340 N PRO A 23 16.365 5.021 -20.022 1.00 61.25 N ATOM 341 CA PRO A 23 15.638 5.365 -18.797 1.00 21.41 C ATOM 342 C PRO A 23 14.129 5.217 -18.957 1.00 51.24 C ATOM 343 O PRO A 23 13.423 6.196 -19.198 1.00 44.41 O ATOM 344 CB PRO A 23 16.010 6.831 -18.563 1.00 64.11 C ATOM 345 CG PRO A 23 16.356 7.354 -19.914 1.00 62.15 C ATOM 346 CD PRO A 23 16.972 6.202 -20.659 1.00 74.25 C ATOM 0 HA PRO A 23 15.901 4.707 -17.969 1.00 21.41 H new ATOM 0 HB2 PRO A 23 15.180 7.385 -18.125 1.00 64.11 H new ATOM 0 HB3 PRO A 23 16.851 6.921 -17.876 1.00 64.11 H new ATOM 0 HG2 PRO A 23 15.469 7.722 -20.429 1.00 62.15 H new ATOM 0 HG3 PRO A 23 17.052 8.189 -19.842 1.00 62.15 H new ATOM 0 HD2 PRO A 23 16.745 6.245 -21.724 1.00 74.25 H new ATOM 0 HD3 PRO A 23 18.058 6.196 -20.564 1.00 74.25 H new ATOM 354 N GLN A 24 13.641 3.988 -18.822 1.00 43.31 N ATOM 355 CA GLN A 24 12.215 3.714 -18.953 1.00 1.23 C ATOM 356 C GLN A 24 11.708 2.894 -17.771 1.00 61.44 C ATOM 357 O GLN A 24 10.515 2.898 -17.466 1.00 21.45 O ATOM 358 CB GLN A 24 11.934 2.974 -20.261 1.00 63.34 C ATOM 359 CG GLN A 24 10.516 2.438 -20.365 1.00 34.43 C ATOM 360 CD GLN A 24 9.473 3.538 -20.350 1.00 43.34 C ATOM 361 OE1 GLN A 24 9.779 4.702 -20.613 1.00 32.13 O ATOM 362 NE2 GLN A 24 8.233 3.176 -20.043 1.00 63.22 N ATOM 0 H GLN A 24 14.212 3.167 -18.622 1.00 43.31 H new ATOM 0 HA GLN A 24 11.687 4.667 -18.964 1.00 1.23 H new ATOM 0 HB2 GLN A 24 12.121 3.648 -21.097 1.00 63.34 H new ATOM 0 HB3 GLN A 24 12.635 2.145 -20.357 1.00 63.34 H new ATOM 0 HG2 GLN A 24 10.416 1.861 -21.284 1.00 34.43 H new ATOM 0 HG3 GLN A 24 10.329 1.754 -19.537 1.00 34.43 H new ATOM 0 HE21 GLN A 24 8.024 2.200 -19.832 1.00 63.22 H new ATOM 0 HE22 GLN A 24 7.489 3.874 -20.018 1.00 63.22 H new TER 371 GLN A 24