USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 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 Set 1.1: A 10 TYR OH : rot 150:sc= -0.802 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -0.752 F(o=-2.1,f=-1.6) USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.0811 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 2:sc= 0.135 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.234 F(o=-2.1,f=-0.23) USER MOD Single : A 21 MET CE :methyl 138:sc= -1.95 (180deg=-4.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.067 -6.772 -0.888 1.00 25.32 N ATOM 2 CA GLY A 1 -1.238 -5.732 -1.470 1.00 33.52 C ATOM 3 C GLY A 1 -1.018 -5.931 -2.956 1.00 42.13 C ATOM 4 O GLY A 1 -1.694 -6.743 -3.588 1.00 42.10 O ATOM 0 H1 GLY A 1 -2.904 -6.342 -0.445 1.00 25.32 H new ATOM 0 H2 GLY A 1 -2.370 -7.432 -1.633 1.00 25.32 H new ATOM 0 H3 GLY A 1 -1.522 -7.289 -0.169 1.00 25.32 H new ATOM 0 HA2 GLY A 1 -1.706 -4.762 -1.302 1.00 33.52 H new ATOM 0 HA3 GLY A 1 -0.274 -5.713 -0.962 1.00 33.52 H new ATOM 8 N SER A 2 -0.070 -5.186 -3.517 1.00 73.21 N ATOM 9 CA SER A 2 0.234 -5.280 -4.940 1.00 74.22 C ATOM 10 C SER A 2 1.440 -6.184 -5.180 1.00 14.54 C ATOM 11 O SER A 2 1.402 -7.078 -6.025 1.00 24.35 O ATOM 12 CB SER A 2 0.501 -3.890 -5.519 1.00 52.51 C ATOM 13 OG SER A 2 0.220 -2.878 -4.567 1.00 74.22 O ATOM 0 H SER A 2 0.500 -4.511 -3.008 1.00 73.21 H new ATOM 0 HA SER A 2 -0.630 -5.715 -5.443 1.00 74.22 H new ATOM 0 HB2 SER A 2 1.542 -3.818 -5.835 1.00 52.51 H new ATOM 0 HB3 SER A 2 -0.113 -3.739 -6.407 1.00 52.51 H new ATOM 0 HG SER A 2 0.400 -1.999 -4.961 1.00 74.22 H new ATOM 19 N LYS A 3 2.509 -5.943 -4.429 1.00 44.43 N ATOM 20 CA LYS A 3 3.728 -6.733 -4.557 1.00 32.32 C ATOM 21 C LYS A 3 4.099 -7.379 -3.226 1.00 32.52 C ATOM 22 O LYS A 3 3.545 -7.036 -2.181 1.00 70.12 O ATOM 23 CB LYS A 3 4.881 -5.856 -5.049 1.00 12.53 C ATOM 24 CG LYS A 3 5.267 -4.756 -4.074 1.00 62.41 C ATOM 25 CD LYS A 3 4.993 -3.378 -4.651 1.00 41.22 C ATOM 26 CE LYS A 3 6.214 -2.820 -5.366 1.00 61.14 C ATOM 27 NZ LYS A 3 6.278 -1.335 -5.279 1.00 54.25 N ATOM 0 H LYS A 3 2.556 -5.207 -3.725 1.00 44.43 H new ATOM 0 HA LYS A 3 3.544 -7.522 -5.286 1.00 32.32 H new ATOM 0 HB2 LYS A 3 5.751 -6.485 -5.237 1.00 12.53 H new ATOM 0 HB3 LYS A 3 4.603 -5.405 -6.001 1.00 12.53 H new ATOM 0 HG2 LYS A 3 4.710 -4.880 -3.145 1.00 62.41 H new ATOM 0 HG3 LYS A 3 6.325 -4.844 -3.825 1.00 62.41 H new ATOM 0 HD2 LYS A 3 4.156 -3.434 -5.347 1.00 41.22 H new ATOM 0 HD3 LYS A 3 4.697 -2.700 -3.851 1.00 41.22 H new ATOM 0 HE2 LYS A 3 7.117 -3.248 -4.931 1.00 61.14 H new ATOM 0 HE3 LYS A 3 6.191 -3.122 -6.413 1.00 61.14 H new ATOM 0 HZ1 LYS A 3 7.124 -0.994 -5.778 1.00 54.25 H new ATOM 0 HZ2 LYS A 3 5.429 -0.925 -5.717 1.00 54.25 H new ATOM 0 HZ3 LYS A 3 6.326 -1.047 -4.281 1.00 54.25 H new ATOM 41 N LYS A 4 5.040 -8.316 -3.270 1.00 44.11 N ATOM 42 CA LYS A 4 5.488 -9.009 -2.068 1.00 3.31 C ATOM 43 C LYS A 4 6.937 -8.656 -1.745 1.00 32.43 C ATOM 44 O LYS A 4 7.864 -9.416 -2.028 1.00 15.05 O ATOM 45 CB LYS A 4 5.348 -10.522 -2.244 1.00 74.43 C ATOM 46 CG LYS A 4 3.906 -10.995 -2.316 1.00 11.03 C ATOM 47 CD LYS A 4 3.560 -11.907 -1.151 1.00 12.14 C ATOM 48 CE LYS A 4 4.030 -13.332 -1.399 1.00 42.22 C ATOM 49 NZ LYS A 4 4.879 -13.838 -0.285 1.00 43.14 N ATOM 0 H LYS A 4 5.508 -8.613 -4.126 1.00 44.11 H new ATOM 0 HA LYS A 4 4.860 -8.687 -1.238 1.00 3.31 H new ATOM 0 HB2 LYS A 4 5.866 -10.823 -3.154 1.00 74.43 H new ATOM 0 HB3 LYS A 4 5.845 -11.024 -1.414 1.00 74.43 H new ATOM 0 HG2 LYS A 4 3.239 -10.133 -2.315 1.00 11.03 H new ATOM 0 HG3 LYS A 4 3.742 -11.524 -3.255 1.00 11.03 H new ATOM 0 HD2 LYS A 4 4.020 -11.525 -0.240 1.00 12.14 H new ATOM 0 HD3 LYS A 4 2.482 -11.901 -0.991 1.00 12.14 H new ATOM 0 HE2 LYS A 4 3.165 -13.984 -1.521 1.00 42.22 H new ATOM 0 HE3 LYS A 4 4.593 -13.372 -2.332 1.00 42.22 H new ATOM 0 HZ1 LYS A 4 5.179 -14.812 -0.492 1.00 43.14 H new ATOM 0 HZ2 LYS A 4 5.718 -13.231 -0.185 1.00 43.14 H new ATOM 0 HZ3 LYS A 4 4.334 -13.824 0.601 1.00 43.14 H new ATOM 63 N PRO A 5 7.139 -7.478 -1.137 1.00 34.04 N ATOM 64 CA PRO A 5 8.472 -7.000 -0.760 1.00 1.31 C ATOM 65 C PRO A 5 9.075 -7.805 0.386 1.00 34.30 C ATOM 66 O PRO A 5 9.790 -8.782 0.163 1.00 41.13 O ATOM 67 CB PRO A 5 8.220 -5.554 -0.323 1.00 62.50 C ATOM 68 CG PRO A 5 6.795 -5.532 0.109 1.00 74.32 C ATOM 69 CD PRO A 5 6.080 -6.522 -0.769 1.00 64.14 C ATOM 0 HA PRO A 5 9.185 -7.095 -1.579 1.00 1.31 H new ATOM 0 HB2 PRO A 5 8.885 -5.265 0.491 1.00 62.50 H new ATOM 0 HB3 PRO A 5 8.396 -4.856 -1.142 1.00 62.50 H new ATOM 0 HG2 PRO A 5 6.702 -5.804 1.160 1.00 74.32 H new ATOM 0 HG3 PRO A 5 6.369 -4.535 -0.001 1.00 74.32 H new ATOM 0 HD2 PRO A 5 5.263 -7.012 -0.240 1.00 64.14 H new ATOM 0 HD3 PRO A 5 5.649 -6.042 -1.647 1.00 64.14 H new ATOM 77 N VAL A 6 8.780 -7.390 1.614 1.00 24.11 N ATOM 78 CA VAL A 6 9.292 -8.074 2.796 1.00 70.45 C ATOM 79 C VAL A 6 8.227 -8.973 3.414 1.00 23.40 C ATOM 80 O VAL A 6 7.077 -8.577 3.602 1.00 41.31 O ATOM 81 CB VAL A 6 9.781 -7.071 3.857 1.00 23.51 C ATOM 82 CG1 VAL A 6 10.329 -7.805 5.072 1.00 12.53 C ATOM 83 CG2 VAL A 6 10.831 -6.142 3.267 1.00 0.24 C ATOM 0 H VAL A 6 8.189 -6.584 1.816 1.00 24.11 H new ATOM 0 HA VAL A 6 10.134 -8.684 2.469 1.00 70.45 H new ATOM 0 HB VAL A 6 8.933 -6.466 4.179 1.00 23.51 H new ATOM 0 HG11 VAL A 6 10.670 -7.081 5.812 1.00 12.53 H new ATOM 0 HG12 VAL A 6 9.545 -8.425 5.506 1.00 12.53 H new ATOM 0 HG13 VAL A 6 11.165 -8.436 4.770 1.00 12.53 H new ATOM 0 HG21 VAL A 6 11.166 -5.440 4.030 1.00 0.24 H new ATOM 0 HG22 VAL A 6 11.680 -6.729 2.916 1.00 0.24 H new ATOM 0 HG23 VAL A 6 10.401 -5.591 2.431 1.00 0.24 H new ATOM 93 N PRO A 7 8.617 -10.215 3.739 1.00 4.25 N ATOM 94 CA PRO A 7 7.712 -11.197 4.343 1.00 15.52 C ATOM 95 C PRO A 7 7.335 -10.834 5.776 1.00 50.24 C ATOM 96 O PRO A 7 7.127 -11.712 6.614 1.00 54.34 O ATOM 97 CB PRO A 7 8.525 -12.493 4.316 1.00 74.21 C ATOM 98 CG PRO A 7 9.946 -12.049 4.310 1.00 5.45 C ATOM 99 CD PRO A 7 9.973 -10.755 3.544 1.00 61.43 C ATOM 0 HA PRO A 7 6.765 -11.261 3.808 1.00 15.52 H new ATOM 0 HB2 PRO A 7 8.308 -13.114 5.185 1.00 74.21 H new ATOM 0 HB3 PRO A 7 8.292 -13.088 3.433 1.00 74.21 H new ATOM 0 HG2 PRO A 7 10.315 -11.909 5.326 1.00 5.45 H new ATOM 0 HG3 PRO A 7 10.586 -12.795 3.838 1.00 5.45 H new ATOM 0 HD2 PRO A 7 10.735 -10.077 3.928 1.00 61.43 H new ATOM 0 HD3 PRO A 7 10.193 -10.917 2.489 1.00 61.43 H new ATOM 107 N ILE A 8 7.249 -9.537 6.049 1.00 1.54 N ATOM 108 CA ILE A 8 6.896 -9.059 7.381 1.00 51.05 C ATOM 109 C ILE A 8 5.501 -9.528 7.781 1.00 64.41 C ATOM 110 O ILE A 8 4.774 -10.105 6.972 1.00 13.00 O ATOM 111 CB ILE A 8 6.950 -7.522 7.460 1.00 5.11 C ATOM 112 CG1 ILE A 8 6.379 -6.903 6.183 1.00 41.22 C ATOM 113 CG2 ILE A 8 8.380 -7.054 7.689 1.00 51.24 C ATOM 114 CD1 ILE A 8 5.020 -7.447 5.803 1.00 12.03 C ATOM 0 H ILE A 8 7.419 -8.798 5.367 1.00 1.54 H new ATOM 0 HA ILE A 8 7.629 -9.476 8.071 1.00 51.05 H new ATOM 0 HB ILE A 8 6.341 -7.194 8.303 1.00 5.11 H new ATOM 0 HG12 ILE A 8 6.306 -5.823 6.314 1.00 41.22 H new ATOM 0 HG13 ILE A 8 7.074 -7.078 5.362 1.00 41.22 H new ATOM 0 HG21 ILE A 8 8.402 -5.966 7.743 1.00 51.24 H new ATOM 0 HG22 ILE A 8 8.754 -7.471 8.624 1.00 51.24 H new ATOM 0 HG23 ILE A 8 9.009 -7.390 6.865 1.00 51.24 H new ATOM 0 HD11 ILE A 8 4.677 -6.963 4.888 1.00 12.03 H new ATOM 0 HD12 ILE A 8 5.091 -8.522 5.640 1.00 12.03 H new ATOM 0 HD13 ILE A 8 4.311 -7.248 6.606 1.00 12.03 H new ATOM 126 N ILE A 9 5.135 -9.276 9.033 1.00 61.11 N ATOM 127 CA ILE A 9 3.826 -9.670 9.540 1.00 64.34 C ATOM 128 C ILE A 9 2.806 -8.552 9.355 1.00 30.23 C ATOM 129 O ILE A 9 3.121 -7.375 9.531 1.00 11.01 O ATOM 130 CB ILE A 9 3.891 -10.050 11.031 1.00 61.44 C ATOM 131 CG1 ILE A 9 2.481 -10.255 11.589 1.00 42.31 C ATOM 132 CG2 ILE A 9 4.629 -8.978 11.819 1.00 73.41 C ATOM 133 CD1 ILE A 9 1.720 -11.373 10.913 1.00 71.40 C ATOM 0 H ILE A 9 5.726 -8.801 9.715 1.00 61.11 H new ATOM 0 HA ILE A 9 3.514 -10.542 8.965 1.00 64.34 H new ATOM 0 HB ILE A 9 4.440 -10.987 11.129 1.00 61.44 H new ATOM 0 HG12 ILE A 9 2.549 -10.466 12.656 1.00 42.31 H new ATOM 0 HG13 ILE A 9 1.919 -9.327 11.482 1.00 42.31 H new ATOM 0 HG21 ILE A 9 4.667 -9.261 12.871 1.00 73.41 H new ATOM 0 HG22 ILE A 9 5.644 -8.877 11.434 1.00 73.41 H new ATOM 0 HG23 ILE A 9 4.106 -8.027 11.718 1.00 73.41 H new ATOM 0 HD11 ILE A 9 0.730 -11.461 11.359 1.00 71.40 H new ATOM 0 HD12 ILE A 9 1.621 -11.155 9.850 1.00 71.40 H new ATOM 0 HD13 ILE A 9 2.260 -12.311 11.042 1.00 71.40 H new ATOM 145 N TYR A 10 1.582 -8.928 9.002 1.00 61.41 N ATOM 146 CA TYR A 10 0.514 -7.957 8.793 1.00 25.42 C ATOM 147 C TYR A 10 -0.773 -8.408 9.476 1.00 72.40 C ATOM 148 O TYR A 10 -1.185 -9.562 9.352 1.00 63.41 O ATOM 149 CB TYR A 10 0.267 -7.753 7.298 1.00 63.45 C ATOM 150 CG TYR A 10 -0.717 -8.738 6.707 1.00 43.44 C ATOM 151 CD1 TYR A 10 -2.043 -8.382 6.496 1.00 52.44 C ATOM 152 CD2 TYR A 10 -0.321 -10.023 6.360 1.00 24.42 C ATOM 153 CE1 TYR A 10 -2.946 -9.278 5.957 1.00 51.44 C ATOM 154 CE2 TYR A 10 -1.216 -10.925 5.819 1.00 32.44 C ATOM 155 CZ TYR A 10 -2.528 -10.548 5.620 1.00 43.03 C ATOM 156 OH TYR A 10 -3.423 -11.444 5.082 1.00 33.15 O ATOM 0 H TYR A 10 1.304 -9.898 8.854 1.00 61.41 H new ATOM 0 HA TYR A 10 0.826 -7.011 9.235 1.00 25.42 H new ATOM 0 HB2 TYR A 10 -0.102 -6.741 7.134 1.00 63.45 H new ATOM 0 HB3 TYR A 10 1.215 -7.836 6.767 1.00 63.45 H new ATOM 0 HD1 TYR A 10 -2.374 -7.388 6.758 1.00 52.44 H new ATOM 0 HD2 TYR A 10 0.705 -10.322 6.516 1.00 24.42 H new ATOM 0 HE1 TYR A 10 -3.974 -8.985 5.800 1.00 51.44 H new ATOM 0 HE2 TYR A 10 -0.891 -11.920 5.553 1.00 32.44 H new ATOM 0 HH TYR A 10 -2.950 -12.059 4.483 1.00 33.15 H new ATOM 166 N CYS A 11 -1.406 -7.489 10.197 1.00 22.03 N ATOM 167 CA CYS A 11 -2.647 -7.789 10.901 1.00 70.13 C ATOM 168 C CYS A 11 -3.858 -7.400 10.058 1.00 42.25 C ATOM 169 O CYS A 11 -4.062 -6.226 9.750 1.00 24.15 O ATOM 170 CB CYS A 11 -2.688 -7.054 12.242 1.00 51.01 C ATOM 171 SG CYS A 11 -1.584 -7.757 13.509 1.00 33.02 S ATOM 0 H CYS A 11 -1.080 -6.529 10.309 1.00 22.03 H new ATOM 0 HA CYS A 11 -2.682 -8.863 11.082 1.00 70.13 H new ATOM 0 HB2 CYS A 11 -2.420 -6.010 12.080 1.00 51.01 H new ATOM 0 HB3 CYS A 11 -3.711 -7.066 12.619 1.00 51.01 H new ATOM 176 N ASN A 12 -4.658 -8.394 9.687 1.00 73.00 N ATOM 177 CA ASN A 12 -5.849 -8.156 8.879 1.00 20.11 C ATOM 178 C ASN A 12 -7.079 -7.978 9.763 1.00 14.43 C ATOM 179 O ASN A 12 -7.714 -8.953 10.166 1.00 41.13 O ATOM 180 CB ASN A 12 -6.070 -9.316 7.906 1.00 53.32 C ATOM 181 CG ASN A 12 -6.534 -8.844 6.541 1.00 34.51 C ATOM 182 OD1 ASN A 12 -7.354 -7.799 6.523 1.00 35.44 O flip ATOM 183 ND2 ASN A 12 -6.160 -9.413 5.515 1.00 25.43 N flip ATOM 0 H ASN A 12 -4.504 -9.372 9.933 1.00 73.00 H new ATOM 0 HA ASN A 12 -5.696 -7.238 8.311 1.00 20.11 H new ATOM 0 HB2 ASN A 12 -5.142 -9.878 7.797 1.00 53.32 H new ATOM 0 HB3 ASN A 12 -6.810 -10.000 8.322 1.00 53.32 H new ATOM 0 HD21 ASN A 12 -5.529 -10.212 5.576 1.00 25.43 H new ATOM 0 HD22 ASN A 12 -6.481 -9.085 4.604 1.00 25.43 H new ATOM 190 N ARG A 13 -7.411 -6.726 10.061 1.00 42.50 N ATOM 191 CA ARG A 13 -8.565 -6.419 10.898 1.00 43.13 C ATOM 192 C ARG A 13 -9.825 -7.081 10.349 1.00 54.41 C ATOM 193 O ARG A 13 -10.765 -7.362 11.093 1.00 1.11 O ATOM 194 CB ARG A 13 -8.768 -4.905 10.988 1.00 72.40 C ATOM 195 CG ARG A 13 -10.051 -4.423 10.331 1.00 34.24 C ATOM 196 CD ARG A 13 -10.195 -2.913 10.432 1.00 12.33 C ATOM 197 NE ARG A 13 -10.811 -2.504 11.692 1.00 74.42 N ATOM 198 CZ ARG A 13 -12.105 -2.646 11.957 1.00 53.12 C ATOM 199 NH1 ARG A 13 -12.915 -3.183 11.055 1.00 72.21 N ATOM 200 NH2 ARG A 13 -12.591 -2.250 13.126 1.00 35.13 N ATOM 0 H ARG A 13 -6.897 -5.907 9.735 1.00 42.50 H new ATOM 0 HA ARG A 13 -8.374 -6.813 11.896 1.00 43.13 H new ATOM 0 HB2 ARG A 13 -8.774 -4.609 12.037 1.00 72.40 H new ATOM 0 HB3 ARG A 13 -7.920 -4.405 10.520 1.00 72.40 H new ATOM 0 HG2 ARG A 13 -10.058 -4.721 9.283 1.00 34.24 H new ATOM 0 HG3 ARG A 13 -10.907 -4.904 10.805 1.00 34.24 H new ATOM 0 HD2 ARG A 13 -9.213 -2.449 10.341 1.00 12.33 H new ATOM 0 HD3 ARG A 13 -10.798 -2.550 9.599 1.00 12.33 H new ATOM 0 HE ARG A 13 -10.215 -2.087 12.407 1.00 74.42 H new ATOM 0 HH11 ARG A 13 -12.545 -3.488 10.155 1.00 72.21 H new ATOM 0 HH12 ARG A 13 -13.908 -3.291 11.261 1.00 72.21 H new ATOM 0 HH21 ARG A 13 -11.971 -1.836 13.822 1.00 35.13 H new ATOM 0 HH22 ARG A 13 -13.585 -2.359 13.329 1.00 35.13 H new ATOM 214 N ARG A 14 -9.838 -7.326 9.043 1.00 52.53 N ATOM 215 CA ARG A 14 -10.984 -7.952 8.394 1.00 23.21 C ATOM 216 C ARG A 14 -11.287 -9.310 9.020 1.00 62.52 C ATOM 217 O ARG A 14 -12.444 -9.642 9.282 1.00 43.20 O ATOM 218 CB ARG A 14 -10.722 -8.116 6.896 1.00 42.02 C ATOM 219 CG ARG A 14 -10.543 -6.797 6.161 1.00 24.52 C ATOM 220 CD ARG A 14 -11.768 -5.909 6.304 1.00 14.14 C ATOM 221 NE ARG A 14 -12.145 -5.288 5.038 1.00 50.45 N ATOM 222 CZ ARG A 14 -13.009 -4.283 4.940 1.00 61.22 C ATOM 223 NH1 ARG A 14 -13.582 -3.789 6.028 1.00 1.04 N ATOM 224 NH2 ARG A 14 -13.301 -3.771 3.751 1.00 4.21 N ATOM 0 H ARG A 14 -9.068 -7.101 8.413 1.00 52.53 H new ATOM 0 HA ARG A 14 -11.849 -7.304 8.535 1.00 23.21 H new ATOM 0 HB2 ARG A 14 -9.828 -8.724 6.756 1.00 42.02 H new ATOM 0 HB3 ARG A 14 -11.552 -8.662 6.448 1.00 42.02 H new ATOM 0 HG2 ARG A 14 -9.668 -6.277 6.552 1.00 24.52 H new ATOM 0 HG3 ARG A 14 -10.354 -6.990 5.105 1.00 24.52 H new ATOM 0 HD2 ARG A 14 -12.603 -6.501 6.680 1.00 14.14 H new ATOM 0 HD3 ARG A 14 -11.569 -5.133 7.043 1.00 14.14 H new ATOM 0 HE ARG A 14 -11.722 -5.645 4.181 1.00 50.45 H new ATOM 0 HH11 ARG A 14 -13.360 -4.180 6.944 1.00 1.04 H new ATOM 0 HH12 ARG A 14 -14.245 -3.018 5.950 1.00 1.04 H new ATOM 0 HH21 ARG A 14 -12.862 -4.149 2.911 1.00 4.21 H new ATOM 0 HH22 ARG A 14 -13.964 -3.000 3.677 1.00 4.21 H new ATOM 238 N THR A 15 -10.239 -10.094 9.257 1.00 75.33 N ATOM 239 CA THR A 15 -10.393 -11.417 9.850 1.00 51.24 C ATOM 240 C THR A 15 -9.809 -11.459 11.257 1.00 33.51 C ATOM 241 O THR A 15 -9.690 -12.526 11.858 1.00 32.32 O ATOM 242 CB THR A 15 -9.713 -12.500 8.991 1.00 51.21 C ATOM 243 OG1 THR A 15 -9.633 -13.727 9.724 1.00 23.30 O ATOM 244 CG2 THR A 15 -8.318 -12.061 8.572 1.00 71.33 C ATOM 0 H THR A 15 -9.275 -9.835 9.047 1.00 75.33 H new ATOM 0 HA THR A 15 -11.463 -11.620 9.897 1.00 51.24 H new ATOM 0 HB THR A 15 -10.313 -12.652 8.094 1.00 51.21 H new ATOM 0 HG1 THR A 15 -10.053 -13.612 10.602 1.00 23.30 H new ATOM 0 HG21 THR A 15 -7.857 -12.842 7.966 1.00 71.33 H new ATOM 0 HG22 THR A 15 -8.385 -11.142 7.990 1.00 71.33 H new ATOM 0 HG23 THR A 15 -7.710 -11.884 9.459 1.00 71.33 H new ATOM 252 N GLY A 16 -9.447 -10.291 11.778 1.00 23.23 N ATOM 253 CA GLY A 16 -8.880 -10.218 13.112 1.00 1.03 C ATOM 254 C GLY A 16 -7.769 -11.226 13.326 1.00 23.53 C ATOM 255 O GLY A 16 -7.759 -11.949 14.323 1.00 21.20 O ATOM 0 H GLY A 16 -9.536 -9.394 11.300 1.00 23.23 H new ATOM 0 HA2 GLY A 16 -8.493 -9.214 13.284 1.00 1.03 H new ATOM 0 HA3 GLY A 16 -9.667 -10.387 13.847 1.00 1.03 H new ATOM 259 N LYS A 17 -6.830 -11.278 12.388 1.00 43.24 N ATOM 260 CA LYS A 17 -5.708 -12.205 12.477 1.00 72.44 C ATOM 261 C LYS A 17 -4.512 -11.691 11.682 1.00 52.30 C ATOM 262 O LYS A 17 -4.666 -11.169 10.577 1.00 1.34 O ATOM 263 CB LYS A 17 -6.120 -13.586 11.962 1.00 61.43 C ATOM 264 CG LYS A 17 -7.053 -14.332 12.900 1.00 61.10 C ATOM 265 CD LYS A 17 -7.333 -15.741 12.405 1.00 64.12 C ATOM 266 CE LYS A 17 -8.788 -15.910 11.996 1.00 40.40 C ATOM 267 NZ LYS A 17 -9.628 -16.399 13.124 1.00 62.51 N ATOM 0 H LYS A 17 -6.824 -10.688 11.556 1.00 43.24 H new ATOM 0 HA LYS A 17 -5.418 -12.285 13.525 1.00 72.44 H new ATOM 0 HB2 LYS A 17 -6.607 -13.473 10.993 1.00 61.43 H new ATOM 0 HB3 LYS A 17 -5.225 -14.186 11.801 1.00 61.43 H new ATOM 0 HG2 LYS A 17 -6.611 -14.376 13.895 1.00 61.10 H new ATOM 0 HG3 LYS A 17 -7.991 -13.785 12.992 1.00 61.10 H new ATOM 0 HD2 LYS A 17 -6.687 -15.964 11.556 1.00 64.12 H new ATOM 0 HD3 LYS A 17 -7.089 -16.458 13.189 1.00 64.12 H new ATOM 0 HE2 LYS A 17 -9.178 -14.957 11.639 1.00 40.40 H new ATOM 0 HE3 LYS A 17 -8.852 -16.612 11.164 1.00 40.40 H new ATOM 0 HZ1 LYS A 17 -10.613 -16.501 12.805 1.00 62.51 H new ATOM 0 HZ2 LYS A 17 -9.272 -17.321 13.448 1.00 62.51 H new ATOM 0 HZ3 LYS A 17 -9.587 -15.717 13.908 1.00 62.51 H new ATOM 281 N CYS A 18 -3.321 -11.842 12.250 1.00 24.42 N ATOM 282 CA CYS A 18 -2.098 -11.394 11.595 1.00 22.20 C ATOM 283 C CYS A 18 -1.426 -12.545 10.852 1.00 24.20 C ATOM 284 O CYS A 18 -1.286 -13.644 11.387 1.00 31.53 O ATOM 285 CB CYS A 18 -1.131 -10.802 12.623 1.00 72.42 C ATOM 286 SG CYS A 18 -1.912 -9.657 13.804 1.00 10.24 S ATOM 0 H CYS A 18 -3.176 -12.272 13.164 1.00 24.42 H new ATOM 0 HA CYS A 18 -2.364 -10.624 10.871 1.00 22.20 H new ATOM 0 HB2 CYS A 18 -0.664 -11.616 13.177 1.00 72.42 H new ATOM 0 HB3 CYS A 18 -0.334 -10.276 12.096 1.00 72.42 H new ATOM 291 N GLN A 19 -1.011 -12.283 9.617 1.00 53.13 N ATOM 292 CA GLN A 19 -0.354 -13.297 8.800 1.00 13.14 C ATOM 293 C GLN A 19 0.855 -12.714 8.077 1.00 3.23 C ATOM 294 O GLN A 19 1.191 -11.543 8.254 1.00 2.31 O ATOM 295 CB GLN A 19 -1.338 -13.880 7.785 1.00 71.43 C ATOM 296 CG GLN A 19 -2.616 -13.070 7.641 1.00 34.33 C ATOM 297 CD GLN A 19 -3.764 -13.644 8.448 1.00 15.11 C ATOM 298 OE1 GLN A 19 -3.440 -14.297 9.558 1.00 33.10 O flip ATOM 299 NE2 GLN A 19 -4.930 -13.502 8.078 1.00 13.20 N flip ATOM 0 H GLN A 19 -1.118 -11.377 9.160 1.00 53.13 H new ATOM 0 HA GLN A 19 -0.010 -14.093 9.460 1.00 13.14 H new ATOM 0 HB2 GLN A 19 -0.848 -13.946 6.813 1.00 71.43 H new ATOM 0 HB3 GLN A 19 -1.594 -14.897 8.083 1.00 71.43 H new ATOM 0 HG2 GLN A 19 -2.430 -12.044 7.960 1.00 34.33 H new ATOM 0 HG3 GLN A 19 -2.900 -13.030 6.589 1.00 34.33 H new ATOM 0 HE21 GLN A 19 -5.134 -12.993 7.218 1.00 13.20 H new ATOM 0 HE22 GLN A 19 -5.692 -13.894 8.632 1.00 13.20 H new ATOM 308 N ARG A 20 1.506 -13.538 7.263 1.00 31.40 N ATOM 309 CA ARG A 20 2.679 -13.105 6.514 1.00 3.44 C ATOM 310 C ARG A 20 2.377 -13.039 5.020 1.00 23.21 C ATOM 311 O ARG A 20 1.964 -14.029 4.417 1.00 43.14 O ATOM 312 CB ARG A 20 3.852 -14.054 6.768 1.00 72.15 C ATOM 313 CG ARG A 20 3.566 -15.494 6.372 1.00 0.40 C ATOM 314 CD ARG A 20 4.564 -16.453 7.002 1.00 51.13 C ATOM 315 NE ARG A 20 5.393 -17.116 5.999 1.00 3.01 N ATOM 316 CZ ARG A 20 6.458 -16.554 5.437 1.00 12.25 C ATOM 317 NH1 ARG A 20 6.820 -15.325 5.779 1.00 65.10 N ATOM 318 NH2 ARG A 20 7.162 -17.221 4.533 1.00 62.35 N ATOM 0 H ARG A 20 1.241 -14.510 7.105 1.00 31.40 H new ATOM 0 HA ARG A 20 2.949 -12.106 6.856 1.00 3.44 H new ATOM 0 HB2 ARG A 20 4.722 -13.700 6.215 1.00 72.15 H new ATOM 0 HB3 ARG A 20 4.112 -14.022 7.826 1.00 72.15 H new ATOM 0 HG2 ARG A 20 2.556 -15.764 6.680 1.00 0.40 H new ATOM 0 HG3 ARG A 20 3.604 -15.589 5.287 1.00 0.40 H new ATOM 0 HD2 ARG A 20 5.202 -15.907 7.697 1.00 51.13 H new ATOM 0 HD3 ARG A 20 4.028 -17.203 7.583 1.00 51.13 H new ATOM 0 HE ARG A 20 5.141 -18.062 5.714 1.00 3.01 H new ATOM 0 HH11 ARG A 20 6.281 -14.809 6.475 1.00 65.10 H new ATOM 0 HH12 ARG A 20 7.638 -14.895 5.347 1.00 65.10 H new ATOM 0 HH21 ARG A 20 6.886 -18.167 4.268 1.00 62.35 H new ATOM 0 HH22 ARG A 20 7.979 -16.788 4.102 1.00 62.35 H new ATOM 332 N MET A 21 2.586 -11.867 4.430 1.00 11.33 N ATOM 333 CA MET A 21 2.337 -11.673 3.007 1.00 54.34 C ATOM 334 C MET A 21 3.644 -11.466 2.249 1.00 62.32 C ATOM 335 O MET A 21 4.721 -11.802 2.745 1.00 54.35 O ATOM 336 CB MET A 21 1.412 -10.474 2.788 1.00 50.43 C ATOM 337 CG MET A 21 1.774 -9.265 3.635 1.00 13.42 C ATOM 338 SD MET A 21 0.827 -7.796 3.190 1.00 33.23 S ATOM 339 CE MET A 21 -0.833 -8.467 3.139 1.00 15.53 C ATOM 0 H MET A 21 2.927 -11.037 4.915 1.00 11.33 H new ATOM 0 HA MET A 21 1.853 -12.571 2.623 1.00 54.34 H new ATOM 0 HB2 MET A 21 1.440 -10.192 1.736 1.00 50.43 H new ATOM 0 HB3 MET A 21 0.387 -10.770 3.012 1.00 50.43 H new ATOM 0 HG2 MET A 21 1.603 -9.498 4.686 1.00 13.42 H new ATOM 0 HG3 MET A 21 2.838 -9.054 3.524 1.00 13.42 H new ATOM 0 HE1 MET A 21 -1.524 -7.765 3.607 1.00 15.53 H new ATOM 0 HE2 MET A 21 -1.128 -8.630 2.102 1.00 15.53 H new ATOM 0 HE3 MET A 21 -0.859 -9.415 3.676 1.00 15.53 H new TER 349 MET A 21