USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 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+ 177:sc= -4.21! (180deg=-4.23!) USER MOD Single : A 1 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0165) 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 -146:sc= -1.93! (180deg=-3.58!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -1.52 X(o=-1.5,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.805 0.442 -0.215 1.00 44.25 N ATOM 2 CA LYS A 1 1.596 0.397 -1.440 1.00 54.30 C ATOM 3 C LYS A 1 2.505 1.617 -1.546 1.00 3.14 C ATOM 4 O LYS A 1 3.589 1.547 -2.127 1.00 2.54 O ATOM 5 CB LYS A 1 0.677 0.326 -2.662 1.00 31.31 C ATOM 6 CG LYS A 1 -0.798 0.458 -2.323 1.00 23.23 C ATOM 7 CD LYS A 1 -1.158 1.886 -1.948 1.00 71.33 C ATOM 8 CE LYS A 1 -2.651 2.140 -2.092 1.00 22.43 C ATOM 9 NZ LYS A 1 -2.938 3.545 -2.493 1.00 34.32 N ATOM 0 H1 LYS A 1 0.158 -0.372 -0.190 1.00 44.25 H new ATOM 0 H2 LYS A 1 1.439 0.406 0.609 1.00 44.25 H new ATOM 0 H3 LYS A 1 0.254 1.324 -0.190 1.00 44.25 H new ATOM 0 HA LYS A 1 2.219 -0.497 -1.408 1.00 54.30 H new ATOM 0 HB2 LYS A 1 0.953 1.117 -3.360 1.00 31.31 H new ATOM 0 HB3 LYS A 1 0.840 -0.622 -3.174 1.00 31.31 H new ATOM 0 HG2 LYS A 1 -1.398 0.143 -3.177 1.00 23.23 H new ATOM 0 HG3 LYS A 1 -1.044 -0.209 -1.497 1.00 23.23 H new ATOM 0 HD2 LYS A 1 -0.852 2.082 -0.920 1.00 71.33 H new ATOM 0 HD3 LYS A 1 -0.607 2.580 -2.582 1.00 71.33 H new ATOM 0 HE2 LYS A 1 -3.065 1.458 -2.835 1.00 22.43 H new ATOM 0 HE3 LYS A 1 -3.149 1.923 -1.147 1.00 22.43 H new ATOM 0 HZ1 LYS A 1 -3.962 3.665 -2.630 1.00 34.32 H new ATOM 0 HZ2 LYS A 1 -2.610 4.192 -1.748 1.00 34.32 H new ATOM 0 HZ3 LYS A 1 -2.442 3.761 -3.382 1.00 34.32 H new ATOM 23 N LEU A 2 2.059 2.733 -0.980 1.00 30.14 N ATOM 24 CA LEU A 2 2.834 3.968 -1.009 1.00 0.54 C ATOM 25 C LEU A 2 4.263 3.726 -0.532 1.00 53.52 C ATOM 26 O LEU A 2 4.504 3.513 0.655 1.00 3.00 O ATOM 27 CB LEU A 2 2.167 5.033 -0.136 1.00 33.11 C ATOM 28 CG LEU A 2 0.986 5.774 -0.765 1.00 62.53 C ATOM 29 CD1 LEU A 2 0.054 4.796 -1.464 1.00 62.02 C ATOM 30 CD2 LEU A 2 0.233 6.570 0.290 1.00 53.33 C ATOM 0 H LEU A 2 1.165 2.808 -0.495 1.00 30.14 H new ATOM 0 HA LEU A 2 2.869 4.321 -2.040 1.00 0.54 H new ATOM 0 HB2 LEU A 2 1.824 4.558 0.783 1.00 33.11 H new ATOM 0 HB3 LEU A 2 2.922 5.767 0.147 1.00 33.11 H new ATOM 0 HG LEU A 2 1.373 6.470 -1.509 1.00 62.53 H new ATOM 0 HD11 LEU A 2 -0.780 5.341 -1.906 1.00 62.02 H new ATOM 0 HD12 LEU A 2 0.600 4.270 -2.248 1.00 62.02 H new ATOM 0 HD13 LEU A 2 -0.326 4.075 -0.740 1.00 62.02 H new ATOM 0 HD21 LEU A 2 -0.604 7.091 -0.176 1.00 53.33 H new ATOM 0 HD22 LEU A 2 -0.142 5.893 1.057 1.00 53.33 H new ATOM 0 HD23 LEU A 2 0.905 7.298 0.745 1.00 53.33 H new ATOM 42 N GLY A 3 5.207 3.763 -1.467 1.00 43.53 N ATOM 43 CA GLY A 3 6.601 3.549 -1.123 1.00 73.41 C ATOM 44 C GLY A 3 7.166 2.291 -1.753 1.00 21.15 C ATOM 45 O GLY A 3 8.377 2.171 -1.938 1.00 3.22 O ATOM 0 H GLY A 3 5.032 3.937 -2.457 1.00 43.53 H new ATOM 0 HA2 GLY A 3 7.188 4.409 -1.446 1.00 73.41 H new ATOM 0 HA3 GLY A 3 6.699 3.485 -0.039 1.00 73.41 H new ATOM 49 N PHE A 4 6.288 1.349 -2.081 1.00 52.30 N ATOM 50 CA PHE A 4 6.707 0.093 -2.691 1.00 34.41 C ATOM 51 C PHE A 4 6.809 0.232 -4.207 1.00 25.40 C ATOM 52 O PHE A 4 7.784 -0.208 -4.817 1.00 61.33 O ATOM 53 CB PHE A 4 5.723 -1.024 -2.335 1.00 72.14 C ATOM 54 CG PHE A 4 4.942 -1.533 -3.514 1.00 4.04 C ATOM 55 CD1 PHE A 4 5.479 -2.496 -4.353 1.00 32.43 C ATOM 56 CD2 PHE A 4 3.672 -1.049 -3.782 1.00 3.54 C ATOM 57 CE1 PHE A 4 4.763 -2.966 -5.438 1.00 1.32 C ATOM 58 CE2 PHE A 4 2.952 -1.514 -4.865 1.00 74.42 C ATOM 59 CZ PHE A 4 3.498 -2.475 -5.694 1.00 35.13 C ATOM 0 H PHE A 4 5.282 1.432 -1.935 1.00 52.30 H new ATOM 0 HA PHE A 4 7.692 -0.161 -2.300 1.00 34.41 H new ATOM 0 HB2 PHE A 4 6.272 -1.853 -1.888 1.00 72.14 H new ATOM 0 HB3 PHE A 4 5.028 -0.658 -1.579 1.00 72.14 H new ATOM 0 HD1 PHE A 4 6.468 -2.884 -4.157 1.00 32.43 H new ATOM 0 HD2 PHE A 4 3.240 -0.299 -3.136 1.00 3.54 H new ATOM 0 HE1 PHE A 4 5.193 -3.717 -6.085 1.00 1.32 H new ATOM 0 HE2 PHE A 4 1.963 -1.127 -5.064 1.00 74.42 H new ATOM 0 HZ PHE A 4 2.936 -2.841 -6.541 1.00 35.13 H new ATOM 69 N PHE A 5 5.796 0.846 -4.809 1.00 25.01 N ATOM 70 CA PHE A 5 5.771 1.042 -6.254 1.00 10.13 C ATOM 71 C PHE A 5 6.600 2.260 -6.652 1.00 34.11 C ATOM 72 O PHE A 5 7.119 2.335 -7.766 1.00 22.14 O ATOM 73 CB PHE A 5 4.330 1.210 -6.742 1.00 25.44 C ATOM 74 CG PHE A 5 3.629 2.396 -6.144 1.00 62.20 C ATOM 75 CD1 PHE A 5 3.709 3.641 -6.747 1.00 24.33 C ATOM 76 CD2 PHE A 5 2.890 2.266 -4.979 1.00 63.21 C ATOM 77 CE1 PHE A 5 3.065 4.734 -6.200 1.00 11.34 C ATOM 78 CE2 PHE A 5 2.243 3.356 -4.428 1.00 25.43 C ATOM 79 CZ PHE A 5 2.332 4.592 -5.038 1.00 31.41 C ATOM 0 H PHE A 5 4.982 1.216 -4.319 1.00 25.01 H new ATOM 0 HA PHE A 5 6.206 0.159 -6.723 1.00 10.13 H new ATOM 0 HB2 PHE A 5 4.332 1.308 -7.828 1.00 25.44 H new ATOM 0 HB3 PHE A 5 3.767 0.307 -6.505 1.00 25.44 H new ATOM 0 HD1 PHE A 5 4.281 3.758 -7.655 1.00 24.33 H new ATOM 0 HD2 PHE A 5 2.819 1.302 -4.496 1.00 63.21 H new ATOM 0 HE1 PHE A 5 3.135 5.699 -6.681 1.00 11.34 H new ATOM 0 HE2 PHE A 5 1.668 3.241 -3.521 1.00 25.43 H new ATOM 0 HZ PHE A 5 1.830 5.446 -4.607 1.00 31.41 H new ATOM 89 N LYS A 6 6.718 3.213 -5.734 1.00 3.12 N ATOM 90 CA LYS A 6 7.484 4.428 -5.986 1.00 55.33 C ATOM 91 C LYS A 6 8.968 4.114 -6.139 1.00 4.31 C ATOM 92 O LYS A 6 9.662 4.727 -6.951 1.00 13.20 O ATOM 93 CB LYS A 6 7.278 5.431 -4.849 1.00 33.14 C ATOM 94 CG LYS A 6 5.887 6.041 -4.819 1.00 72.44 C ATOM 95 CD LYS A 6 5.560 6.748 -6.124 1.00 64.42 C ATOM 96 CE LYS A 6 4.475 7.796 -5.934 1.00 20.13 C ATOM 97 NZ LYS A 6 3.931 8.274 -7.235 1.00 33.41 N ATOM 0 H LYS A 6 6.293 3.167 -4.808 1.00 3.12 H new ATOM 0 HA LYS A 6 7.126 4.866 -6.918 1.00 55.33 H new ATOM 0 HB2 LYS A 6 7.468 4.933 -3.898 1.00 33.14 H new ATOM 0 HB3 LYS A 6 8.014 6.230 -4.943 1.00 33.14 H new ATOM 0 HG2 LYS A 6 5.150 5.260 -4.633 1.00 72.44 H new ATOM 0 HG3 LYS A 6 5.817 6.749 -3.993 1.00 72.44 H new ATOM 0 HD2 LYS A 6 6.459 7.221 -6.518 1.00 64.42 H new ATOM 0 HD3 LYS A 6 5.235 6.016 -6.864 1.00 64.42 H new ATOM 0 HE2 LYS A 6 3.667 7.377 -5.334 1.00 20.13 H new ATOM 0 HE3 LYS A 6 4.880 8.641 -5.377 1.00 20.13 H new ATOM 0 HZ1 LYS A 6 3.194 8.987 -7.062 1.00 33.41 H new ATOM 0 HZ2 LYS A 6 4.697 8.697 -7.797 1.00 33.41 H new ATOM 0 HZ3 LYS A 6 3.521 7.472 -7.756 1.00 33.41 H new ATOM 111 N ARG A 7 9.450 3.156 -5.354 1.00 75.54 N ATOM 112 CA ARG A 7 10.852 2.760 -5.403 1.00 41.52 C ATOM 113 C ARG A 7 11.097 1.762 -6.531 1.00 32.03 C ATOM 114 O ARG A 7 12.170 1.743 -7.133 1.00 53.21 O ATOM 115 CB ARG A 7 11.279 2.151 -4.066 1.00 41.35 C ATOM 116 CG ARG A 7 12.728 2.434 -3.703 1.00 54.51 C ATOM 117 CD ARG A 7 13.686 1.627 -4.564 1.00 60.22 C ATOM 118 NE ARG A 7 14.892 1.247 -3.833 1.00 12.42 N ATOM 119 CZ ARG A 7 15.742 0.317 -4.251 1.00 25.43 C ATOM 120 NH1 ARG A 7 15.521 -0.326 -5.389 1.00 53.11 N ATOM 121 NH2 ARG A 7 16.818 0.027 -3.529 1.00 50.24 N ATOM 0 H ARG A 7 8.890 2.639 -4.676 1.00 75.54 H new ATOM 0 HA ARG A 7 11.449 3.652 -5.595 1.00 41.52 H new ATOM 0 HB2 ARG A 7 10.634 2.538 -3.277 1.00 41.35 H new ATOM 0 HB3 ARG A 7 11.126 1.072 -4.102 1.00 41.35 H new ATOM 0 HG2 ARG A 7 12.934 3.497 -3.826 1.00 54.51 H new ATOM 0 HG3 ARG A 7 12.894 2.197 -2.652 1.00 54.51 H new ATOM 0 HD2 ARG A 7 13.182 0.730 -4.923 1.00 60.22 H new ATOM 0 HD3 ARG A 7 13.963 2.210 -5.442 1.00 60.22 H new ATOM 0 HE ARG A 7 15.092 1.722 -2.953 1.00 12.42 H new ATOM 0 HH11 ARG A 7 14.696 -0.107 -5.947 1.00 53.11 H new ATOM 0 HH12 ARG A 7 16.176 -1.040 -5.707 1.00 53.11 H new ATOM 0 HH21 ARG A 7 16.992 0.519 -2.653 1.00 50.24 H new ATOM 0 HH22 ARG A 7 17.471 -0.688 -3.851 1.00 50.24 H new ATOM 135 N GLN A 8 10.095 0.934 -6.809 1.00 52.31 N ATOM 136 CA GLN A 8 10.202 -0.067 -7.863 1.00 64.42 C ATOM 137 C GLN A 8 10.004 0.565 -9.237 1.00 32.50 C ATOM 138 O GLN A 8 10.464 0.033 -10.248 1.00 53.31 O ATOM 139 CB GLN A 8 9.174 -1.179 -7.647 1.00 1.15 C ATOM 140 CG GLN A 8 9.709 -2.570 -7.946 1.00 43.35 C ATOM 141 CD GLN A 8 9.700 -3.474 -6.729 1.00 51.45 C ATOM 142 OE1 GLN A 8 10.656 -3.500 -5.954 1.00 12.53 O ATOM 143 NE2 GLN A 8 8.617 -4.222 -6.556 1.00 15.44 N ATOM 0 H GLN A 8 9.200 0.937 -6.319 1.00 52.31 H new ATOM 0 HA GLN A 8 11.204 -0.495 -7.821 1.00 64.42 H new ATOM 0 HB2 GLN A 8 8.828 -1.146 -6.614 1.00 1.15 H new ATOM 0 HB3 GLN A 8 8.307 -0.989 -8.280 1.00 1.15 H new ATOM 0 HG2 GLN A 8 9.109 -3.024 -8.735 1.00 43.35 H new ATOM 0 HG3 GLN A 8 10.727 -2.489 -8.326 1.00 43.35 H new ATOM 0 HE21 GLN A 8 7.848 -4.168 -7.224 1.00 15.44 H new ATOM 0 HE22 GLN A 8 8.554 -4.851 -5.755 1.00 15.44 H new ATOM 152 N TYR A 9 9.316 1.701 -9.266 1.00 62.41 N ATOM 153 CA TYR A 9 9.054 2.404 -10.516 1.00 62.44 C ATOM 154 C TYR A 9 10.233 3.293 -10.899 1.00 4.13 C ATOM 155 O TYR A 9 10.534 3.474 -12.079 1.00 35.10 O ATOM 156 CB TYR A 9 7.784 3.246 -10.395 1.00 55.53 C ATOM 157 CG TYR A 9 6.510 2.447 -10.552 1.00 14.15 C ATOM 158 CD1 TYR A 9 6.497 1.075 -10.335 1.00 33.33 C ATOM 159 CD2 TYR A 9 5.319 3.064 -10.917 1.00 24.23 C ATOM 160 CE1 TYR A 9 5.335 0.340 -10.477 1.00 24.01 C ATOM 161 CE2 TYR A 9 4.153 2.337 -11.060 1.00 2.43 C ATOM 162 CZ TYR A 9 4.166 0.976 -10.839 1.00 62.10 C ATOM 163 OH TYR A 9 3.007 0.249 -10.982 1.00 32.52 O ATOM 0 H TYR A 9 8.930 2.155 -8.438 1.00 62.41 H new ATOM 0 HA TYR A 9 8.915 1.659 -11.300 1.00 62.44 H new ATOM 0 HB2 TYR A 9 7.776 3.739 -9.423 1.00 55.53 H new ATOM 0 HB3 TYR A 9 7.806 4.031 -11.150 1.00 55.53 H new ATOM 0 HD1 TYR A 9 7.410 0.574 -10.050 1.00 33.33 H new ATOM 0 HD2 TYR A 9 5.305 4.130 -11.092 1.00 24.23 H new ATOM 0 HE1 TYR A 9 5.342 -0.726 -10.305 1.00 24.01 H new ATOM 0 HE2 TYR A 9 3.236 2.832 -11.343 1.00 2.43 H new ATOM 0 HH TYR A 9 2.275 0.848 -11.239 1.00 32.52 H new ATOM 173 N LYS A 10 10.900 3.846 -9.891 1.00 53.30 N ATOM 174 CA LYS A 10 12.048 4.716 -10.118 1.00 72.12 C ATOM 175 C LYS A 10 13.304 3.897 -10.399 1.00 74.30 C ATOM 176 O LYS A 10 14.256 4.390 -11.004 1.00 14.21 O ATOM 177 CB LYS A 10 12.277 5.620 -8.905 1.00 13.11 C ATOM 178 CG LYS A 10 13.240 6.763 -9.172 1.00 3.54 C ATOM 179 CD LYS A 10 14.195 6.971 -8.008 1.00 65.32 C ATOM 180 CE LYS A 10 14.187 8.415 -7.530 1.00 60.35 C ATOM 181 NZ LYS A 10 13.220 8.625 -6.418 1.00 0.13 N ATOM 0 H LYS A 10 10.665 3.707 -8.908 1.00 53.30 H new ATOM 0 HA LYS A 10 11.836 5.335 -10.990 1.00 72.12 H new ATOM 0 HB2 LYS A 10 11.320 6.030 -8.582 1.00 13.11 H new ATOM 0 HB3 LYS A 10 12.660 5.018 -8.081 1.00 13.11 H new ATOM 0 HG2 LYS A 10 13.809 6.556 -10.078 1.00 3.54 H new ATOM 0 HG3 LYS A 10 12.678 7.680 -9.351 1.00 3.54 H new ATOM 0 HD2 LYS A 10 13.916 6.313 -7.185 1.00 65.32 H new ATOM 0 HD3 LYS A 10 15.205 6.693 -8.310 1.00 65.32 H new ATOM 0 HE2 LYS A 10 15.187 8.694 -7.199 1.00 60.35 H new ATOM 0 HE3 LYS A 10 13.932 9.072 -8.362 1.00 60.35 H new ATOM 0 HZ1 LYS A 10 13.244 9.621 -6.120 1.00 0.13 H new ATOM 0 HZ2 LYS A 10 12.261 8.383 -6.741 1.00 0.13 H new ATOM 0 HZ3 LYS A 10 13.478 8.017 -5.614 1.00 0.13 H new ATOM 195 N ASP A 11 13.298 2.644 -9.958 1.00 20.14 N ATOM 196 CA ASP A 11 14.436 1.755 -10.164 1.00 11.41 C ATOM 197 C ASP A 11 14.378 1.110 -11.545 1.00 31.11 C ATOM 198 O ASP A 11 15.410 0.801 -12.140 1.00 53.22 O ATOM 199 CB ASP A 11 14.469 0.674 -9.083 1.00 14.12 C ATOM 200 CG ASP A 11 15.687 -0.221 -9.196 1.00 74.42 C ATOM 201 OD1 ASP A 11 16.774 0.196 -8.745 1.00 62.33 O ATOM 202 OD2 ASP A 11 15.552 -1.340 -9.735 1.00 42.31 O ATOM 0 H ASP A 11 12.518 2.221 -9.456 1.00 20.14 H new ATOM 0 HA ASP A 11 15.347 2.350 -10.099 1.00 11.41 H new ATOM 0 HB2 ASP A 11 14.459 1.146 -8.101 1.00 14.12 H new ATOM 0 HB3 ASP A 11 13.567 0.066 -9.154 1.00 14.12 H new ATOM 207 N MET A 12 13.164 0.908 -12.048 1.00 3.14 N ATOM 208 CA MET A 12 12.972 0.299 -13.359 1.00 2.13 C ATOM 209 C MET A 12 13.079 1.344 -14.465 1.00 12.45 C ATOM 210 O MET A 12 13.571 1.059 -15.555 1.00 64.15 O ATOM 211 CB MET A 12 11.611 -0.396 -13.427 1.00 40.14 C ATOM 212 CG MET A 12 10.435 0.568 -13.417 1.00 24.40 C ATOM 213 SD MET A 12 8.846 -0.277 -13.304 1.00 42.24 S ATOM 214 CE MET A 12 9.035 -1.525 -14.575 1.00 24.13 C ATOM 0 H MET A 12 12.299 1.157 -11.568 1.00 3.14 H new ATOM 0 HA MET A 12 13.758 -0.442 -13.507 1.00 2.13 H new ATOM 0 HB2 MET A 12 11.566 -1.001 -14.332 1.00 40.14 H new ATOM 0 HB3 MET A 12 11.518 -1.078 -12.582 1.00 40.14 H new ATOM 0 HG2 MET A 12 10.539 1.253 -12.575 1.00 24.40 H new ATOM 0 HG3 MET A 12 10.457 1.172 -14.324 1.00 24.40 H new ATOM 0 HE1 MET A 12 8.072 -1.709 -15.051 1.00 24.13 H new ATOM 0 HE2 MET A 12 9.748 -1.178 -15.322 1.00 24.13 H new ATOM 0 HE3 MET A 12 9.400 -2.449 -14.126 1.00 24.13 H new ATOM 224 N MET A 13 12.614 2.555 -14.175 1.00 13.21 N ATOM 225 CA MET A 13 12.658 3.643 -15.145 1.00 62.25 C ATOM 226 C MET A 13 14.092 4.115 -15.368 1.00 34.23 C ATOM 227 O MET A 13 14.351 4.958 -16.226 1.00 63.12 O ATOM 228 CB MET A 13 11.791 4.812 -14.674 1.00 23.33 C ATOM 229 CG MET A 13 12.415 5.613 -13.542 1.00 74.40 C ATOM 230 SD MET A 13 13.304 7.067 -14.128 1.00 51.44 S ATOM 231 CE MET A 13 12.349 8.378 -13.367 1.00 74.45 C ATOM 0 H MET A 13 12.203 2.807 -13.276 1.00 13.21 H new ATOM 0 HA MET A 13 12.266 3.269 -16.091 1.00 62.25 H new ATOM 0 HB2 MET A 13 11.602 5.476 -15.517 1.00 23.33 H new ATOM 0 HB3 MET A 13 10.824 4.428 -14.347 1.00 23.33 H new ATOM 0 HG2 MET A 13 11.634 5.925 -12.849 1.00 74.40 H new ATOM 0 HG3 MET A 13 13.099 4.974 -12.984 1.00 74.40 H new ATOM 0 HE1 MET A 13 12.777 9.344 -13.637 1.00 74.45 H new ATOM 0 HE2 MET A 13 11.318 8.327 -13.717 1.00 74.45 H new ATOM 0 HE3 MET A 13 12.370 8.262 -12.283 1.00 74.45 H new HETATM 241 N SEP A 14 15.018 3.566 -14.589 1.00 2.04 N HETATM 242 CA SEP A 14 16.425 3.934 -14.698 1.00 11.40 C HETATM 243 CB SEP A 14 17.109 3.830 -13.333 1.00 52.05 C HETATM 244 OG SEP A 14 18.267 4.645 -13.280 1.00 31.02 O HETATM 245 C SEP A 14 17.142 3.045 -15.709 1.00 24.24 C HETATM 246 O SEP A 14 17.974 3.515 -16.484 1.00 61.11 O HETATM 0 HB3 SEP A 14 16.413 4.130 -12.550 1.00 52.05 H new HETATM 0 HB2 SEP A 14 17.381 2.793 -13.137 1.00 52.05 H new HETATM 0 HA SEP A 14 16.480 4.966 -15.045 1.00 11.40 H new HETATM 0 H SEP A 14 14.631 3.291 -13.686 1.00 2.04 H new ATOM 251 N GLU A 15 16.814 1.757 -15.692 1.00 75.24 N ATOM 252 CA GLU A 15 17.427 0.801 -16.607 1.00 21.14 C ATOM 253 C GLU A 15 16.528 0.547 -17.813 1.00 14.40 C ATOM 254 O GLU A 15 17.005 0.400 -18.937 1.00 42.32 O ATOM 255 CB GLU A 15 17.714 -0.517 -15.885 1.00 31.35 C ATOM 256 CG GLU A 15 18.733 -0.389 -14.765 1.00 13.34 C ATOM 257 CD GLU A 15 19.567 -1.642 -14.588 1.00 60.50 C ATOM 258 OE1 GLU A 15 19.129 -2.717 -15.049 1.00 43.04 O ATOM 259 OE2 GLU A 15 20.658 -1.548 -13.988 1.00 65.42 O ATOM 0 H GLU A 15 16.128 1.352 -15.055 1.00 75.24 H new ATOM 0 HA GLU A 15 18.366 1.227 -16.960 1.00 21.14 H new ATOM 0 HB2 GLU A 15 16.783 -0.907 -15.474 1.00 31.35 H new ATOM 0 HB3 GLU A 15 18.073 -1.248 -16.610 1.00 31.35 H new ATOM 0 HG2 GLU A 15 19.391 0.455 -14.973 1.00 13.34 H new ATOM 0 HG3 GLU A 15 18.215 -0.167 -13.832 1.00 13.34 H new ATOM 266 N GLY A 16 15.221 0.497 -17.570 1.00 3.12 N ATOM 267 CA GLY A 16 14.275 0.261 -18.645 1.00 23.34 C ATOM 268 C GLY A 16 14.571 -1.016 -19.407 1.00 33.05 C ATOM 269 O GLY A 16 14.125 -1.188 -20.540 1.00 52.01 O ATOM 0 H GLY A 16 14.801 0.616 -16.648 1.00 3.12 H new ATOM 0 HA2 GLY A 16 13.267 0.210 -18.233 1.00 23.34 H new ATOM 0 HA3 GLY A 16 14.295 1.105 -19.334 1.00 23.34 H new ATOM 273 N GLY A 17 15.327 -1.914 -18.783 1.00 31.42 N ATOM 274 CA GLY A 17 15.670 -3.170 -19.425 1.00 41.43 C ATOM 275 C GLY A 17 17.167 -3.357 -19.568 1.00 64.34 C ATOM 276 O GLY A 17 17.769 -4.226 -18.936 1.00 10.40 O ATOM 0 H GLY A 17 15.708 -1.794 -17.844 1.00 31.42 H new ATOM 0 HA2 GLY A 17 15.257 -3.996 -18.845 1.00 41.43 H new ATOM 0 HA3 GLY A 17 15.206 -3.210 -20.411 1.00 41.43 H new ATOM 280 N PRO A 18 17.793 -2.530 -20.419 1.00 12.22 N ATOM 281 CA PRO A 18 19.237 -2.590 -20.664 1.00 32.01 C ATOM 282 C PRO A 18 20.049 -2.125 -19.460 1.00 40.00 C ATOM 283 O PRO A 18 19.508 -1.642 -18.465 1.00 42.31 O ATOM 284 CB PRO A 18 19.436 -1.636 -21.844 1.00 63.13 C ATOM 285 CG PRO A 18 18.294 -0.684 -21.759 1.00 0.42 C ATOM 286 CD PRO A 18 17.139 -1.471 -21.206 1.00 75.31 C ATOM 0 HA PRO A 18 19.576 -3.608 -20.859 1.00 32.01 H new ATOM 0 HB2 PRO A 18 20.391 -1.115 -21.775 1.00 63.13 H new ATOM 0 HB3 PRO A 18 19.433 -2.173 -22.792 1.00 63.13 H new ATOM 0 HG2 PRO A 18 18.536 0.160 -21.113 1.00 0.42 H new ATOM 0 HG3 PRO A 18 18.053 -0.275 -22.740 1.00 0.42 H new ATOM 0 HD2 PRO A 18 16.491 -0.852 -20.586 1.00 75.31 H new ATOM 0 HD3 PRO A 18 16.518 -1.886 -22.000 1.00 75.31 H new ATOM 294 N PRO A 19 21.379 -2.273 -19.550 1.00 2.42 N ATOM 295 CA PRO A 19 22.294 -1.872 -18.477 1.00 23.52 C ATOM 296 C PRO A 19 22.375 -0.358 -18.318 1.00 73.01 C ATOM 297 O PRO A 19 23.428 0.243 -18.525 1.00 62.54 O ATOM 298 CB PRO A 19 23.643 -2.435 -18.933 1.00 10.33 C ATOM 299 CG PRO A 19 23.534 -2.526 -20.416 1.00 14.23 C ATOM 300 CD PRO A 19 22.092 -2.841 -20.706 1.00 22.10 C ATOM 0 HA PRO A 19 21.968 -2.242 -17.505 1.00 23.52 H new ATOM 0 HB2 PRO A 19 24.465 -1.783 -18.636 1.00 10.33 H new ATOM 0 HB3 PRO A 19 23.834 -3.412 -18.489 1.00 10.33 H new ATOM 0 HG2 PRO A 19 23.831 -1.589 -20.887 1.00 14.23 H new ATOM 0 HG3 PRO A 19 24.190 -3.303 -20.809 1.00 14.23 H new ATOM 0 HD2 PRO A 19 21.763 -2.390 -21.642 1.00 22.10 H new ATOM 0 HD3 PRO A 19 21.925 -3.915 -20.793 1.00 22.10 H new ATOM 308 N GLY A 20 21.254 0.254 -17.949 1.00 13.34 N ATOM 309 CA GLY A 20 21.220 1.694 -17.768 1.00 75.22 C ATOM 310 C GLY A 20 21.338 2.445 -19.079 1.00 43.41 C ATOM 311 O GLY A 20 22.079 3.424 -19.177 1.00 34.44 O ATOM 0 H GLY A 20 20.369 -0.221 -17.772 1.00 13.34 H new ATOM 0 HA2 GLY A 20 20.289 1.973 -17.275 1.00 75.22 H new ATOM 0 HA3 GLY A 20 22.033 1.993 -17.107 1.00 75.22 H new ATOM 315 N ALA A 21 20.608 1.987 -20.091 1.00 25.34 N ATOM 316 CA ALA A 21 20.635 2.623 -21.402 1.00 21.40 C ATOM 317 C ALA A 21 19.428 3.534 -21.595 1.00 33.31 C ATOM 318 O ALA A 21 19.563 4.756 -21.644 1.00 30.34 O ATOM 319 CB ALA A 21 20.684 1.569 -22.499 1.00 24.15 C ATOM 0 H ALA A 21 19.991 1.178 -20.028 1.00 25.34 H new ATOM 0 HA ALA A 21 21.534 3.237 -21.462 1.00 21.40 H new ATOM 0 HB1 ALA A 21 20.704 2.058 -23.473 1.00 24.15 H new ATOM 0 HB2 ALA A 21 21.581 0.961 -22.380 1.00 24.15 H new ATOM 0 HB3 ALA A 21 19.802 0.932 -22.431 1.00 24.15 H new ATOM 325 N GLU A 22 18.248 2.930 -21.705 1.00 2.20 N ATOM 326 CA GLU A 22 17.017 3.689 -21.894 1.00 65.14 C ATOM 327 C GLU A 22 16.078 3.508 -20.705 1.00 45.31 C ATOM 328 O GLU A 22 15.978 2.430 -20.120 1.00 32.14 O ATOM 329 CB GLU A 22 16.316 3.253 -23.183 1.00 24.24 C ATOM 330 CG GLU A 22 16.218 4.354 -24.225 1.00 22.01 C ATOM 331 CD GLU A 22 14.785 4.674 -24.602 1.00 51.21 C ATOM 332 OE1 GLU A 22 13.978 3.729 -24.726 1.00 42.23 O ATOM 333 OE2 GLU A 22 14.470 5.871 -24.773 1.00 21.33 O ATOM 0 H GLU A 22 18.119 1.919 -21.667 1.00 2.20 H new ATOM 0 HA GLU A 22 17.279 4.744 -21.970 1.00 65.14 H new ATOM 0 HB2 GLU A 22 16.854 2.407 -23.610 1.00 24.24 H new ATOM 0 HB3 GLU A 22 15.312 2.904 -22.940 1.00 24.24 H new ATOM 0 HG2 GLU A 22 16.699 5.254 -23.843 1.00 22.01 H new ATOM 0 HG3 GLU A 22 16.766 4.054 -25.118 1.00 22.01 H new ATOM 340 N PRO A 23 15.374 4.589 -20.338 1.00 43.33 N ATOM 341 CA PRO A 23 14.431 4.576 -19.216 1.00 40.32 C ATOM 342 C PRO A 23 13.187 3.746 -19.514 1.00 42.01 C ATOM 343 O PRO A 23 12.620 3.831 -20.603 1.00 62.11 O ATOM 344 CB PRO A 23 14.061 6.052 -19.047 1.00 20.13 C ATOM 345 CG PRO A 23 14.287 6.656 -20.390 1.00 32.33 C ATOM 346 CD PRO A 23 15.444 5.907 -20.991 1.00 3.41 C ATOM 0 HA PRO A 23 14.866 4.126 -18.323 1.00 40.32 H new ATOM 0 HB2 PRO A 23 13.024 6.166 -18.731 1.00 20.13 H new ATOM 0 HB3 PRO A 23 14.680 6.531 -18.288 1.00 20.13 H new ATOM 0 HG2 PRO A 23 13.397 6.566 -21.013 1.00 32.33 H new ATOM 0 HG3 PRO A 23 14.511 7.719 -20.307 1.00 32.33 H new ATOM 0 HD2 PRO A 23 15.350 5.824 -22.074 1.00 3.41 H new ATOM 0 HD3 PRO A 23 16.393 6.405 -20.790 1.00 3.41 H new ATOM 354 N GLN A 24 12.769 2.945 -18.540 1.00 33.13 N ATOM 355 CA GLN A 24 11.592 2.099 -18.699 1.00 55.32 C ATOM 356 C GLN A 24 10.576 2.750 -19.633 1.00 3.22 C ATOM 357 O GLN A 24 10.417 2.334 -20.781 1.00 33.21 O ATOM 358 CB GLN A 24 10.948 1.823 -17.339 1.00 51.33 C ATOM 359 CG GLN A 24 9.811 0.816 -17.398 1.00 15.33 C ATOM 360 CD GLN A 24 8.512 1.430 -17.883 1.00 41.01 C ATOM 361 OE1 GLN A 24 8.007 2.388 -17.296 1.00 61.34 O ATOM 362 NE2 GLN A 24 7.964 0.881 -18.961 1.00 33.35 N ATOM 0 H GLN A 24 13.228 2.864 -17.632 1.00 33.13 H new ATOM 0 HA GLN A 24 11.911 1.155 -19.140 1.00 55.32 H new ATOM 0 HB2 GLN A 24 11.711 1.457 -16.652 1.00 51.33 H new ATOM 0 HB3 GLN A 24 10.572 2.760 -16.928 1.00 51.33 H new ATOM 0 HG2 GLN A 24 10.091 -0.003 -18.060 1.00 15.33 H new ATOM 0 HG3 GLN A 24 9.658 0.388 -16.407 1.00 15.33 H new ATOM 0 HE21 GLN A 24 8.417 0.088 -19.416 1.00 33.35 H new ATOM 0 HE22 GLN A 24 7.090 1.252 -19.334 1.00 33.35 H new TER 371 GLN A 24