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= -4.12! (180deg=-4.21!) 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 157:sc= -0.201 (180deg=-0.83) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.193 K(o=-0.19,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.494 -0.010 0.335 1.00 33.13 N ATOM 2 CA LYS A 1 2.169 0.000 -0.957 1.00 0.51 C ATOM 3 C LYS A 1 3.010 1.262 -1.121 1.00 4.22 C ATOM 4 O LYS A 1 4.036 1.253 -1.803 1.00 72.33 O ATOM 5 CB LYS A 1 1.146 -0.094 -2.091 1.00 51.10 C ATOM 6 CG LYS A 1 -0.296 -0.032 -1.616 1.00 64.34 C ATOM 7 CD LYS A 1 -0.680 1.372 -1.181 1.00 61.12 C ATOM 8 CE LYS A 1 -2.188 1.566 -1.194 1.00 14.13 C ATOM 9 NZ LYS A 1 -2.706 1.977 0.141 1.00 61.02 N ATOM 0 H1 LYS A 1 0.955 -0.893 0.438 1.00 33.13 H new ATOM 0 H2 LYS A 1 2.200 0.056 1.096 1.00 33.13 H new ATOM 0 H3 LYS A 1 0.845 0.800 0.394 1.00 33.13 H new ATOM 0 HA LYS A 1 2.830 -0.865 -1.000 1.00 0.51 H new ATOM 0 HB2 LYS A 1 1.323 0.718 -2.797 1.00 51.10 H new ATOM 0 HB3 LYS A 1 1.301 -1.027 -2.633 1.00 51.10 H new ATOM 0 HG2 LYS A 1 -0.958 -0.359 -2.417 1.00 64.34 H new ATOM 0 HG3 LYS A 1 -0.436 -0.723 -0.784 1.00 64.34 H new ATOM 0 HD2 LYS A 1 -0.296 1.561 -0.178 1.00 61.12 H new ATOM 0 HD3 LYS A 1 -0.213 2.100 -1.844 1.00 61.12 H new ATOM 0 HE2 LYS A 1 -2.451 2.322 -1.934 1.00 14.13 H new ATOM 0 HE3 LYS A 1 -2.671 0.638 -1.501 1.00 14.13 H new ATOM 0 HZ1 LYS A 1 -3.738 2.099 0.091 1.00 61.02 H new ATOM 0 HZ2 LYS A 1 -2.478 1.244 0.843 1.00 61.02 H new ATOM 0 HZ3 LYS A 1 -2.265 2.875 0.423 1.00 61.02 H new ATOM 23 N LEU A 2 2.572 2.346 -0.490 1.00 51.12 N ATOM 24 CA LEU A 2 3.286 3.616 -0.565 1.00 11.11 C ATOM 25 C LEU A 2 4.763 3.431 -0.231 1.00 73.13 C ATOM 26 O LEU A 2 5.126 3.208 0.923 1.00 72.53 O ATOM 27 CB LEU A 2 2.659 4.633 0.391 1.00 61.03 C ATOM 28 CG LEU A 2 1.393 5.330 -0.108 1.00 11.44 C ATOM 29 CD1 LEU A 2 0.441 4.324 -0.736 1.00 2.22 C ATOM 30 CD2 LEU A 2 0.710 6.074 1.031 1.00 22.12 C ATOM 0 H LEU A 2 1.726 2.371 0.079 1.00 51.12 H new ATOM 0 HA LEU A 2 3.207 3.989 -1.586 1.00 11.11 H new ATOM 0 HB2 LEU A 2 2.426 4.126 1.327 1.00 61.03 H new ATOM 0 HB3 LEU A 2 3.404 5.395 0.618 1.00 61.03 H new ATOM 0 HG LEU A 2 1.677 6.055 -0.871 1.00 11.44 H new ATOM 0 HD11 LEU A 2 -0.454 4.839 -1.085 1.00 2.22 H new ATOM 0 HD12 LEU A 2 0.931 3.836 -1.579 1.00 2.22 H new ATOM 0 HD13 LEU A 2 0.163 3.575 0.005 1.00 2.22 H new ATOM 0 HD21 LEU A 2 -0.189 6.564 0.658 1.00 22.12 H new ATOM 0 HD22 LEU A 2 0.439 5.368 1.816 1.00 22.12 H new ATOM 0 HD23 LEU A 2 1.390 6.823 1.436 1.00 22.12 H new ATOM 42 N GLY A 3 5.611 3.528 -1.251 1.00 22.54 N ATOM 43 CA GLY A 3 7.039 3.370 -1.045 1.00 1.23 C ATOM 44 C GLY A 3 7.596 2.151 -1.753 1.00 1.22 C ATOM 45 O GLY A 3 8.788 2.090 -2.055 1.00 2.25 O ATOM 0 H GLY A 3 5.335 3.713 -2.215 1.00 22.54 H new ATOM 0 HA2 GLY A 3 7.555 4.261 -1.402 1.00 1.23 H new ATOM 0 HA3 GLY A 3 7.242 3.290 0.023 1.00 1.23 H new ATOM 49 N PHE A 4 6.732 1.177 -2.018 1.00 24.55 N ATOM 50 CA PHE A 4 7.145 -0.049 -2.692 1.00 45.52 C ATOM 51 C PHE A 4 7.096 0.122 -4.208 1.00 4.22 C ATOM 52 O PHE A 4 8.026 -0.262 -4.918 1.00 21.25 O ATOM 53 CB PHE A 4 6.250 -1.215 -2.270 1.00 22.32 C ATOM 54 CG PHE A 4 5.383 -1.738 -3.380 1.00 4.05 C ATOM 55 CD1 PHE A 4 5.878 -2.661 -4.286 1.00 61.44 C ATOM 56 CD2 PHE A 4 4.074 -1.307 -3.515 1.00 52.54 C ATOM 57 CE1 PHE A 4 5.083 -3.143 -5.309 1.00 32.32 C ATOM 58 CE2 PHE A 4 3.273 -1.785 -4.536 1.00 25.34 C ATOM 59 CZ PHE A 4 3.779 -2.706 -5.433 1.00 15.31 C ATOM 0 H PHE A 4 5.742 1.212 -1.777 1.00 24.55 H new ATOM 0 HA PHE A 4 8.173 -0.266 -2.401 1.00 45.52 H new ATOM 0 HB2 PHE A 4 6.875 -2.025 -1.896 1.00 22.32 H new ATOM 0 HB3 PHE A 4 5.615 -0.895 -1.444 1.00 22.32 H new ATOM 0 HD1 PHE A 4 6.896 -3.008 -4.192 1.00 61.44 H new ATOM 0 HD2 PHE A 4 3.674 -0.589 -2.815 1.00 52.54 H new ATOM 0 HE1 PHE A 4 5.481 -3.861 -6.011 1.00 32.32 H new ATOM 0 HE2 PHE A 4 2.254 -1.439 -4.632 1.00 25.34 H new ATOM 0 HZ PHE A 4 3.156 -3.084 -6.230 1.00 15.31 H new ATOM 69 N PHE A 5 6.005 0.701 -4.697 1.00 34.11 N ATOM 70 CA PHE A 5 5.832 0.922 -6.128 1.00 22.40 C ATOM 71 C PHE A 5 6.564 2.184 -6.576 1.00 30.53 C ATOM 72 O PHE A 5 6.969 2.303 -7.732 1.00 50.42 O ATOM 73 CB PHE A 5 4.346 1.031 -6.473 1.00 74.23 C ATOM 74 CG PHE A 5 3.653 2.173 -5.787 1.00 2.31 C ATOM 75 CD1 PHE A 5 3.618 3.430 -6.369 1.00 41.04 C ATOM 76 CD2 PHE A 5 3.037 1.991 -4.559 1.00 70.45 C ATOM 77 CE1 PHE A 5 2.982 4.483 -5.739 1.00 43.15 C ATOM 78 CE2 PHE A 5 2.399 3.040 -3.925 1.00 22.01 C ATOM 79 CZ PHE A 5 2.371 4.288 -4.516 1.00 60.44 C ATOM 0 H PHE A 5 5.227 1.026 -4.123 1.00 34.11 H new ATOM 0 HA PHE A 5 6.258 0.069 -6.656 1.00 22.40 H new ATOM 0 HB2 PHE A 5 4.239 1.147 -7.552 1.00 74.23 H new ATOM 0 HB3 PHE A 5 3.849 0.099 -6.202 1.00 74.23 H new ATOM 0 HD1 PHE A 5 4.093 3.589 -7.326 1.00 41.04 H new ATOM 0 HD2 PHE A 5 3.056 1.017 -4.092 1.00 70.45 H new ATOM 0 HE1 PHE A 5 2.963 5.458 -6.203 1.00 43.15 H new ATOM 0 HE2 PHE A 5 1.923 2.884 -2.968 1.00 22.01 H new ATOM 0 HZ PHE A 5 1.872 5.109 -4.023 1.00 60.44 H new ATOM 89 N LYS A 6 6.729 3.124 -5.651 1.00 65.54 N ATOM 90 CA LYS A 6 7.412 4.377 -5.948 1.00 45.10 C ATOM 91 C LYS A 6 8.887 4.134 -6.252 1.00 44.51 C ATOM 92 O LYS A 6 9.469 4.792 -7.115 1.00 3.43 O ATOM 93 CB LYS A 6 7.276 5.347 -4.772 1.00 22.21 C ATOM 94 CG LYS A 6 5.870 5.891 -4.592 1.00 54.13 C ATOM 95 CD LYS A 6 5.385 6.606 -5.842 1.00 53.51 C ATOM 96 CE LYS A 6 4.272 7.594 -5.523 1.00 64.41 C ATOM 97 NZ LYS A 6 3.695 8.196 -6.757 1.00 34.35 N ATOM 0 H LYS A 6 6.399 3.041 -4.689 1.00 65.54 H new ATOM 0 HA LYS A 6 6.945 4.816 -6.829 1.00 45.10 H new ATOM 0 HB2 LYS A 6 7.580 4.840 -3.856 1.00 22.21 H new ATOM 0 HB3 LYS A 6 7.963 6.180 -4.918 1.00 22.21 H new ATOM 0 HG2 LYS A 6 5.190 5.073 -4.353 1.00 54.13 H new ATOM 0 HG3 LYS A 6 5.851 6.579 -3.747 1.00 54.13 H new ATOM 0 HD2 LYS A 6 6.218 7.133 -6.308 1.00 53.51 H new ATOM 0 HD3 LYS A 6 5.027 5.874 -6.565 1.00 53.51 H new ATOM 0 HE2 LYS A 6 3.485 7.087 -4.964 1.00 64.41 H new ATOM 0 HE3 LYS A 6 4.661 8.384 -4.881 1.00 64.41 H new ATOM 0 HZ1 LYS A 6 2.940 8.863 -6.498 1.00 34.35 H new ATOM 0 HZ2 LYS A 6 4.440 8.701 -7.278 1.00 34.35 H new ATOM 0 HZ3 LYS A 6 3.301 7.445 -7.358 1.00 34.35 H new ATOM 111 N ARG A 7 9.485 3.185 -5.539 1.00 45.45 N ATOM 112 CA ARG A 7 10.892 2.856 -5.734 1.00 3.21 C ATOM 113 C ARG A 7 11.068 1.889 -6.901 1.00 41.33 C ATOM 114 O ARG A 7 12.075 1.931 -7.607 1.00 44.01 O ATOM 115 CB ARG A 7 11.476 2.245 -4.459 1.00 31.41 C ATOM 116 CG ARG A 7 12.991 2.333 -4.379 1.00 42.31 C ATOM 117 CD ARG A 7 13.599 1.038 -3.863 1.00 14.41 C ATOM 118 NE ARG A 7 14.900 1.256 -3.237 1.00 62.30 N ATOM 119 CZ ARG A 7 15.575 0.308 -2.597 1.00 64.51 C ATOM 120 NH1 ARG A 7 15.075 -0.916 -2.500 1.00 30.45 N ATOM 121 NH2 ARG A 7 16.754 0.583 -2.054 1.00 22.44 N ATOM 0 H ARG A 7 9.017 2.631 -4.822 1.00 45.45 H new ATOM 0 HA ARG A 7 11.426 3.778 -5.965 1.00 3.21 H new ATOM 0 HB2 ARG A 7 11.045 2.750 -3.594 1.00 31.41 H new ATOM 0 HB3 ARG A 7 11.178 1.198 -4.398 1.00 31.41 H new ATOM 0 HG2 ARG A 7 13.396 2.558 -5.366 1.00 42.31 H new ATOM 0 HG3 ARG A 7 13.274 3.156 -3.723 1.00 42.31 H new ATOM 0 HD2 ARG A 7 12.921 0.582 -3.141 1.00 14.41 H new ATOM 0 HD3 ARG A 7 13.707 0.334 -4.688 1.00 14.41 H new ATOM 0 HE ARG A 7 15.313 2.187 -3.294 1.00 62.30 H new ATOM 0 HH11 ARG A 7 14.170 -1.132 -2.918 1.00 30.45 H new ATOM 0 HH12 ARG A 7 15.596 -1.642 -2.008 1.00 30.45 H new ATOM 0 HH21 ARG A 7 17.143 1.523 -2.128 1.00 22.44 H new ATOM 0 HH22 ARG A 7 17.272 -0.146 -1.563 1.00 22.44 H new ATOM 135 N GLN A 8 10.082 1.020 -7.097 1.00 13.32 N ATOM 136 CA GLN A 8 10.129 0.043 -8.178 1.00 34.44 C ATOM 137 C GLN A 8 9.772 0.689 -9.512 1.00 61.12 C ATOM 138 O GLN A 8 10.157 0.197 -10.574 1.00 14.54 O ATOM 139 CB GLN A 8 9.173 -1.116 -7.887 1.00 63.22 C ATOM 140 CG GLN A 8 9.733 -2.477 -8.271 1.00 12.33 C ATOM 141 CD GLN A 8 8.801 -3.257 -9.177 1.00 14.25 C ATOM 142 OE1 GLN A 8 7.874 -3.920 -8.710 1.00 30.01 O ATOM 143 NE2 GLN A 8 9.041 -3.181 -10.480 1.00 63.53 N ATOM 0 H GLN A 8 9.241 0.973 -6.522 1.00 13.32 H new ATOM 0 HA GLN A 8 11.147 -0.341 -8.243 1.00 34.44 H new ATOM 0 HB2 GLN A 8 8.931 -1.119 -6.824 1.00 63.22 H new ATOM 0 HB3 GLN A 8 8.240 -0.951 -8.426 1.00 63.22 H new ATOM 0 HG2 GLN A 8 10.692 -2.343 -8.771 1.00 12.33 H new ATOM 0 HG3 GLN A 8 9.923 -3.056 -7.367 1.00 12.33 H new ATOM 0 HE21 GLN A 8 9.820 -2.620 -10.823 1.00 63.53 H new ATOM 0 HE22 GLN A 8 8.446 -3.684 -11.138 1.00 63.53 H new ATOM 152 N TYR A 9 9.035 1.792 -9.451 1.00 41.32 N ATOM 153 CA TYR A 9 8.624 2.504 -10.655 1.00 41.43 C ATOM 154 C TYR A 9 9.723 3.450 -11.131 1.00 21.21 C ATOM 155 O TYR A 9 9.907 3.654 -12.331 1.00 60.11 O ATOM 156 CB TYR A 9 7.338 3.290 -10.395 1.00 32.05 C ATOM 157 CG TYR A 9 6.088 2.440 -10.444 1.00 25.31 C ATOM 158 CD1 TYR A 9 6.151 1.065 -10.250 1.00 3.43 C ATOM 159 CD2 TYR A 9 4.845 3.011 -10.684 1.00 12.11 C ATOM 160 CE1 TYR A 9 5.013 0.285 -10.295 1.00 35.12 C ATOM 161 CE2 TYR A 9 3.700 2.238 -10.729 1.00 45.52 C ATOM 162 CZ TYR A 9 3.790 0.876 -10.535 1.00 34.14 C ATOM 163 OH TYR A 9 2.653 0.102 -10.579 1.00 34.12 O ATOM 0 H TYR A 9 8.710 2.213 -8.581 1.00 41.32 H new ATOM 0 HA TYR A 9 8.440 1.767 -11.436 1.00 41.43 H new ATOM 0 HB2 TYR A 9 7.405 3.767 -9.417 1.00 32.05 H new ATOM 0 HB3 TYR A 9 7.254 4.088 -11.133 1.00 32.05 H new ATOM 0 HD1 TYR A 9 7.107 0.599 -10.061 1.00 3.43 H new ATOM 0 HD2 TYR A 9 4.772 4.077 -10.838 1.00 12.11 H new ATOM 0 HE1 TYR A 9 5.080 -0.782 -10.143 1.00 35.12 H new ATOM 0 HE2 TYR A 9 2.741 2.698 -10.915 1.00 45.52 H new ATOM 0 HH TYR A 9 1.876 0.672 -10.757 1.00 34.12 H new ATOM 173 N LYS A 10 10.452 4.024 -10.180 1.00 43.44 N ATOM 174 CA LYS A 10 11.535 4.947 -10.499 1.00 3.21 C ATOM 175 C LYS A 10 12.776 4.191 -10.963 1.00 72.33 C ATOM 176 O LYS A 10 13.628 4.744 -11.658 1.00 3.43 O ATOM 177 CB LYS A 10 11.876 5.807 -9.279 1.00 71.44 C ATOM 178 CG LYS A 10 12.775 6.988 -9.600 1.00 23.12 C ATOM 179 CD LYS A 10 12.872 7.950 -8.427 1.00 73.43 C ATOM 180 CE LYS A 10 12.106 9.236 -8.697 1.00 45.03 C ATOM 181 NZ LYS A 10 12.084 10.129 -7.506 1.00 22.35 N ATOM 0 H LYS A 10 10.313 3.866 -9.182 1.00 43.44 H new ATOM 0 HA LYS A 10 11.200 5.593 -11.310 1.00 3.21 H new ATOM 0 HB2 LYS A 10 10.951 6.175 -8.835 1.00 71.44 H new ATOM 0 HB3 LYS A 10 12.363 5.183 -8.530 1.00 71.44 H new ATOM 0 HG2 LYS A 10 13.771 6.628 -9.860 1.00 23.12 H new ATOM 0 HG3 LYS A 10 12.388 7.514 -10.473 1.00 23.12 H new ATOM 0 HD2 LYS A 10 12.479 7.472 -7.530 1.00 73.43 H new ATOM 0 HD3 LYS A 10 13.919 8.183 -8.231 1.00 73.43 H new ATOM 0 HE2 LYS A 10 12.562 9.761 -9.536 1.00 45.03 H new ATOM 0 HE3 LYS A 10 11.084 8.995 -8.989 1.00 45.03 H new ATOM 0 HZ1 LYS A 10 11.553 10.994 -7.731 1.00 22.35 H new ATOM 0 HZ2 LYS A 10 11.626 9.638 -6.712 1.00 22.35 H new ATOM 0 HZ3 LYS A 10 13.058 10.380 -7.242 1.00 22.35 H new ATOM 195 N ASP A 11 12.869 2.923 -10.577 1.00 2.10 N ATOM 196 CA ASP A 11 14.004 2.090 -10.956 1.00 64.11 C ATOM 197 C ASP A 11 13.844 1.569 -12.381 1.00 44.31 C ATOM 198 O ASP A 11 14.815 1.483 -13.133 1.00 54.12 O ATOM 199 CB ASP A 11 14.151 0.917 -9.985 1.00 14.41 C ATOM 200 CG ASP A 11 15.588 0.456 -9.847 1.00 1.15 C ATOM 201 OD1 ASP A 11 16.248 0.249 -10.887 1.00 32.33 O ATOM 202 OD2 ASP A 11 16.054 0.303 -8.698 1.00 52.41 O ATOM 0 H ASP A 11 12.172 2.450 -10.002 1.00 2.10 H new ATOM 0 HA ASP A 11 14.904 2.704 -10.911 1.00 64.11 H new ATOM 0 HB2 ASP A 11 13.771 1.210 -9.006 1.00 14.41 H new ATOM 0 HB3 ASP A 11 13.537 0.085 -10.330 1.00 14.41 H new ATOM 207 N MET A 12 12.614 1.223 -12.744 1.00 71.43 N ATOM 208 CA MET A 12 12.327 0.710 -14.079 1.00 44.43 C ATOM 209 C MET A 12 12.441 1.818 -15.122 1.00 62.44 C ATOM 210 O MET A 12 12.848 1.573 -16.258 1.00 13.40 O ATOM 211 CB MET A 12 10.928 0.095 -14.123 1.00 34.41 C ATOM 212 CG MET A 12 10.877 -1.251 -14.828 1.00 25.45 C ATOM 213 SD MET A 12 9.194 -1.856 -15.051 1.00 33.44 S ATOM 214 CE MET A 12 8.531 -0.613 -16.157 1.00 20.31 C ATOM 0 H MET A 12 11.800 1.288 -12.133 1.00 71.43 H new ATOM 0 HA MET A 12 13.062 -0.061 -14.311 1.00 44.43 H new ATOM 0 HB2 MET A 12 10.560 -0.024 -13.104 1.00 34.41 H new ATOM 0 HB3 MET A 12 10.252 0.786 -14.627 1.00 34.41 H new ATOM 0 HG2 MET A 12 11.360 -1.165 -15.801 1.00 25.45 H new ATOM 0 HG3 MET A 12 11.447 -1.980 -14.252 1.00 25.45 H new ATOM 0 HE1 MET A 12 7.684 -1.027 -16.704 1.00 20.31 H new ATOM 0 HE2 MET A 12 8.202 0.250 -15.579 1.00 20.31 H new ATOM 0 HE3 MET A 12 9.303 -0.305 -16.862 1.00 20.31 H new ATOM 224 N MET A 13 12.079 3.034 -14.729 1.00 44.42 N ATOM 225 CA MET A 13 12.142 4.179 -15.631 1.00 63.30 C ATOM 226 C MET A 13 13.578 4.671 -15.786 1.00 32.24 C ATOM 227 O MET A 13 13.857 5.554 -16.596 1.00 42.20 O ATOM 228 CB MET A 13 11.255 5.313 -15.113 1.00 61.54 C ATOM 229 CG MET A 13 11.852 6.060 -13.932 1.00 52.21 C ATOM 230 SD MET A 13 10.811 7.423 -13.375 1.00 33.22 S ATOM 231 CE MET A 13 11.639 8.816 -14.138 1.00 30.43 C ATOM 0 H MET A 13 11.739 3.253 -13.793 1.00 44.42 H new ATOM 0 HA MET A 13 11.778 3.861 -16.608 1.00 63.30 H new ATOM 0 HB2 MET A 13 11.071 6.018 -15.923 1.00 61.54 H new ATOM 0 HB3 MET A 13 10.288 4.903 -14.822 1.00 61.54 H new ATOM 0 HG2 MET A 13 12.005 5.364 -13.107 1.00 52.21 H new ATOM 0 HG3 MET A 13 12.833 6.447 -14.210 1.00 52.21 H new ATOM 0 HE1 MET A 13 11.111 9.736 -13.885 1.00 30.43 H new ATOM 0 HE2 MET A 13 12.665 8.874 -13.773 1.00 30.43 H new ATOM 0 HE3 MET A 13 11.646 8.687 -15.220 1.00 30.43 H new HETATM 241 N SEP A 14 14.484 4.094 -15.003 1.00 61.31 N HETATM 242 CA SEP A 14 15.890 4.477 -15.051 1.00 22.15 C HETATM 243 CB SEP A 14 16.481 4.507 -13.639 1.00 75.54 C HETATM 244 OG SEP A 14 16.337 5.789 -13.053 1.00 74.42 O HETATM 245 C SEP A 14 16.686 3.515 -15.927 1.00 22.31 C HETATM 246 O SEP A 14 17.616 3.919 -16.624 1.00 24.23 O HETATM 0 HB3 SEP A 14 15.984 3.762 -13.018 1.00 75.54 H new HETATM 0 HB2 SEP A 14 17.537 4.238 -13.677 1.00 75.54 H new HETATM 0 HA SEP A 14 15.954 5.474 -15.486 1.00 22.15 H new HETATM 0 H SEP A 14 14.041 3.893 -14.107 1.00 61.31 H new ATOM 251 N GLU A 15 16.313 2.240 -15.885 1.00 72.55 N ATOM 252 CA GLU A 15 16.992 1.219 -16.675 1.00 43.20 C ATOM 253 C GLU A 15 16.191 0.878 -17.928 1.00 63.03 C ATOM 254 O GLU A 15 16.758 0.601 -18.984 1.00 64.42 O ATOM 255 CB GLU A 15 17.212 -0.043 -15.838 1.00 3.42 C ATOM 256 CG GLU A 15 18.464 0.008 -14.978 1.00 63.35 C ATOM 257 CD GLU A 15 18.161 -0.119 -13.498 1.00 64.21 C ATOM 258 OE1 GLU A 15 17.479 -1.092 -13.114 1.00 61.42 O ATOM 259 OE2 GLU A 15 18.606 0.754 -12.724 1.00 32.10 O ATOM 0 H GLU A 15 15.545 1.889 -15.313 1.00 72.55 H new ATOM 0 HA GLU A 15 17.960 1.617 -16.981 1.00 43.20 H new ATOM 0 HB2 GLU A 15 16.346 -0.198 -15.195 1.00 3.42 H new ATOM 0 HB3 GLU A 15 17.273 -0.904 -16.503 1.00 3.42 H new ATOM 0 HG2 GLU A 15 19.138 -0.794 -15.277 1.00 63.35 H new ATOM 0 HG3 GLU A 15 18.986 0.947 -15.159 1.00 63.35 H new ATOM 266 N GLY A 16 14.868 0.900 -17.802 1.00 52.32 N ATOM 267 CA GLY A 16 14.010 0.591 -18.931 1.00 12.10 C ATOM 268 C GLY A 16 14.154 -0.845 -19.393 1.00 24.43 C ATOM 269 O GLY A 16 13.708 -1.203 -20.482 1.00 44.52 O ATOM 0 H GLY A 16 14.375 1.126 -16.938 1.00 52.32 H new ATOM 0 HA2 GLY A 16 12.972 0.779 -18.656 1.00 12.10 H new ATOM 0 HA3 GLY A 16 14.247 1.261 -19.758 1.00 12.10 H new ATOM 273 N GLY A 17 14.782 -1.672 -18.562 1.00 31.42 N ATOM 274 CA GLY A 17 14.975 -3.068 -18.909 1.00 73.15 C ATOM 275 C GLY A 17 16.434 -3.477 -18.877 1.00 72.42 C ATOM 276 O GLY A 17 16.846 -4.323 -18.083 1.00 2.23 O ATOM 0 H GLY A 17 15.160 -1.400 -17.655 1.00 31.42 H new ATOM 0 HA2 GLY A 17 14.411 -3.693 -18.217 1.00 73.15 H new ATOM 0 HA3 GLY A 17 14.571 -3.251 -19.905 1.00 73.15 H new ATOM 280 N PRO A 18 17.242 -2.871 -19.759 1.00 3.31 N ATOM 281 CA PRO A 18 18.676 -3.162 -19.849 1.00 2.12 C ATOM 282 C PRO A 18 19.449 -2.649 -18.639 1.00 11.44 C ATOM 283 O PRO A 18 18.913 -1.945 -17.782 1.00 34.50 O ATOM 284 CB PRO A 18 19.110 -2.419 -21.115 1.00 23.21 C ATOM 285 CG PRO A 18 18.120 -1.317 -21.266 1.00 12.33 C ATOM 286 CD PRO A 18 16.819 -1.853 -20.736 1.00 31.33 C ATOM 0 HA PRO A 18 18.873 -4.234 -19.878 1.00 2.12 H new ATOM 0 HB2 PRO A 18 20.124 -2.030 -21.018 1.00 23.21 H new ATOM 0 HB3 PRO A 18 19.104 -3.078 -21.983 1.00 23.21 H new ATOM 0 HG2 PRO A 18 18.433 -0.433 -20.711 1.00 12.33 H new ATOM 0 HG3 PRO A 18 18.023 -1.020 -22.310 1.00 12.33 H new ATOM 0 HD2 PRO A 18 16.223 -1.070 -20.268 1.00 31.33 H new ATOM 0 HD3 PRO A 18 16.210 -2.286 -21.529 1.00 31.33 H new ATOM 294 N PRO A 19 20.739 -3.006 -18.564 1.00 65.43 N ATOM 295 CA PRO A 19 21.614 -2.592 -17.463 1.00 53.41 C ATOM 296 C PRO A 19 21.928 -1.100 -17.503 1.00 21.12 C ATOM 297 O PRO A 19 23.080 -0.703 -17.674 1.00 12.21 O ATOM 298 CB PRO A 19 22.885 -3.412 -17.691 1.00 65.45 C ATOM 299 CG PRO A 19 22.888 -3.708 -19.152 1.00 5.04 C ATOM 300 CD PRO A 19 21.445 -3.843 -19.550 1.00 13.02 C ATOM 0 HA PRO A 19 21.152 -2.760 -16.490 1.00 53.41 H new ATOM 0 HB2 PRO A 19 23.774 -2.854 -17.398 1.00 65.45 H new ATOM 0 HB3 PRO A 19 22.876 -4.329 -17.101 1.00 65.45 H new ATOM 0 HG2 PRO A 19 23.374 -2.908 -19.711 1.00 5.04 H new ATOM 0 HG3 PRO A 19 23.438 -4.625 -19.363 1.00 5.04 H new ATOM 0 HD2 PRO A 19 21.275 -3.494 -20.569 1.00 13.02 H new ATOM 0 HD3 PRO A 19 21.112 -4.880 -19.509 1.00 13.02 H new ATOM 308 N GLY A 20 20.896 -0.278 -17.343 1.00 54.41 N ATOM 309 CA GLY A 20 21.083 1.161 -17.364 1.00 2.34 C ATOM 310 C GLY A 20 21.399 1.685 -18.751 1.00 11.04 C ATOM 311 O GLY A 20 22.255 2.554 -18.913 1.00 51.01 O ATOM 0 H GLY A 20 19.933 -0.583 -17.199 1.00 54.41 H new ATOM 0 HA2 GLY A 20 20.181 1.647 -16.992 1.00 2.34 H new ATOM 0 HA3 GLY A 20 21.892 1.429 -16.685 1.00 2.34 H new ATOM 315 N ALA A 21 20.707 1.154 -19.753 1.00 41.25 N ATOM 316 CA ALA A 21 20.918 1.574 -21.133 1.00 61.24 C ATOM 317 C ALA A 21 19.902 2.633 -21.546 1.00 41.44 C ATOM 318 O ALA A 21 20.263 3.775 -21.829 1.00 45.05 O ATOM 319 CB ALA A 21 20.842 0.375 -22.067 1.00 64.11 C ATOM 0 H ALA A 21 19.996 0.432 -19.635 1.00 41.25 H new ATOM 0 HA ALA A 21 21.912 2.014 -21.205 1.00 61.24 H new ATOM 0 HB1 ALA A 21 21.001 0.703 -23.094 1.00 64.11 H new ATOM 0 HB2 ALA A 21 21.610 -0.348 -21.794 1.00 64.11 H new ATOM 0 HB3 ALA A 21 19.860 -0.090 -21.983 1.00 64.11 H new ATOM 325 N GLU A 22 18.631 2.247 -21.579 1.00 74.31 N ATOM 326 CA GLU A 22 17.563 3.165 -21.959 1.00 63.55 C ATOM 327 C GLU A 22 16.652 3.461 -20.772 1.00 51.20 C ATOM 328 O GLU A 22 15.889 2.610 -20.315 1.00 54.12 O ATOM 329 CB GLU A 22 16.744 2.580 -23.112 1.00 31.53 C ATOM 330 CG GLU A 22 16.203 3.629 -24.068 1.00 32.01 C ATOM 331 CD GLU A 22 15.152 3.074 -25.010 1.00 30.33 C ATOM 332 OE1 GLU A 22 14.134 2.545 -24.516 1.00 71.20 O ATOM 333 OE2 GLU A 22 15.347 3.168 -26.239 1.00 64.43 O ATOM 0 H GLU A 22 18.315 1.305 -21.347 1.00 74.31 H new ATOM 0 HA GLU A 22 18.020 4.099 -22.285 1.00 63.55 H new ATOM 0 HB2 GLU A 22 17.366 1.879 -23.669 1.00 31.53 H new ATOM 0 HB3 GLU A 22 15.910 2.010 -22.702 1.00 31.53 H new ATOM 0 HG2 GLU A 22 15.774 4.451 -23.495 1.00 32.01 H new ATOM 0 HG3 GLU A 22 17.026 4.043 -24.651 1.00 32.01 H new ATOM 340 N PRO A 23 16.733 4.698 -20.259 1.00 20.20 N ATOM 341 CA PRO A 23 15.923 5.136 -19.118 1.00 44.23 C ATOM 342 C PRO A 23 14.447 5.275 -19.474 1.00 62.14 C ATOM 343 O PRO A 23 14.063 6.170 -20.227 1.00 30.22 O ATOM 344 CB PRO A 23 16.519 6.501 -18.765 1.00 13.44 C ATOM 345 CG PRO A 23 17.129 6.989 -20.033 1.00 62.52 C ATOM 346 CD PRO A 23 17.621 5.763 -20.753 1.00 50.53 C ATOM 0 HA PRO A 23 15.951 4.418 -18.298 1.00 44.23 H new ATOM 0 HB2 PRO A 23 15.752 7.187 -18.406 1.00 13.44 H new ATOM 0 HB3 PRO A 23 17.265 6.415 -17.975 1.00 13.44 H new ATOM 0 HG2 PRO A 23 16.398 7.529 -20.635 1.00 62.52 H new ATOM 0 HG3 PRO A 23 17.948 7.679 -19.832 1.00 62.52 H new ATOM 0 HD2 PRO A 23 17.549 5.876 -21.835 1.00 50.53 H new ATOM 0 HD3 PRO A 23 18.666 5.554 -20.523 1.00 50.53 H new ATOM 354 N GLN A 24 13.625 4.384 -18.929 1.00 3.33 N ATOM 355 CA GLN A 24 12.191 4.409 -19.190 1.00 60.50 C ATOM 356 C GLN A 24 11.500 5.468 -18.338 1.00 43.32 C ATOM 357 O GLN A 24 10.339 5.807 -18.571 1.00 3.13 O ATOM 358 CB GLN A 24 11.577 3.035 -18.913 1.00 25.01 C ATOM 359 CG GLN A 24 11.426 2.174 -20.157 1.00 2.13 C ATOM 360 CD GLN A 24 10.399 2.725 -21.126 1.00 63.13 C ATOM 361 OE1 GLN A 24 9.749 3.734 -20.853 1.00 35.24 O ATOM 362 NE2 GLN A 24 10.248 2.064 -22.268 1.00 64.10 N ATOM 0 H GLN A 24 13.927 3.636 -18.304 1.00 3.33 H new ATOM 0 HA GLN A 24 12.043 4.661 -20.240 1.00 60.50 H new ATOM 0 HB2 GLN A 24 12.199 2.508 -18.190 1.00 25.01 H new ATOM 0 HB3 GLN A 24 10.598 3.170 -18.453 1.00 25.01 H new ATOM 0 HG2 GLN A 24 12.390 2.097 -20.660 1.00 2.13 H new ATOM 0 HG3 GLN A 24 11.138 1.165 -19.863 1.00 2.13 H new ATOM 0 HE21 GLN A 24 10.808 1.232 -22.453 1.00 64.10 H new ATOM 0 HE22 GLN A 24 9.572 2.389 -22.960 1.00 64.10 H new TER 371 GLN A 24