USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 Single : A 9 SER OG : rot 130:sc= -1.65! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc=-0.00649 K(o=-0.0065,f=-1.6) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.556 K(o=-0.56,f=-1.1) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0533) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.268 -4.614 -3.716 1.00 15.03 N ATOM 40 CA CYS A 4 10.352 -5.503 -3.316 1.00 24.40 C ATOM 41 C CYS A 4 11.171 -5.941 -4.526 1.00 61.04 C ATOM 42 O CYS A 4 10.661 -6.002 -5.646 1.00 31.30 O ATOM 43 CB CYS A 4 9.794 -6.730 -2.593 1.00 23.53 C ATOM 44 SG CYS A 4 8.575 -7.674 -3.563 1.00 51.24 S ATOM 0 HA CYS A 4 11.005 -4.955 -2.636 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.621 -7.389 -2.328 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.330 -6.409 -1.660 1.00 23.53 H new ATOM 49 N LEU A 5 12.442 -6.247 -4.294 1.00 5.44 N ATOM 50 CA LEU A 5 13.333 -6.680 -5.365 1.00 45.40 C ATOM 51 C LEU A 5 13.049 -8.126 -5.758 1.00 74.35 C ATOM 52 O LEU A 5 12.672 -8.945 -4.921 1.00 34.53 O ATOM 53 CB LEU A 5 14.793 -6.535 -4.930 1.00 64.42 C ATOM 54 CG LEU A 5 15.364 -5.117 -4.957 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.789 -5.105 -4.424 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.317 -4.551 -6.369 1.00 34.22 C ATOM 0 H LEU A 5 12.879 -6.203 -3.374 1.00 5.44 H new ATOM 0 HA LEU A 5 13.154 -6.045 -6.233 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.890 -6.925 -3.917 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.407 -7.165 -5.574 1.00 64.42 H new ATOM 0 HG LEU A 5 14.751 -4.487 -4.313 1.00 22.11 H new ATOM 0 HD11 LEU A 5 17.179 -4.087 -4.451 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.796 -5.469 -3.397 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.414 -5.749 -5.042 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.727 -3.541 -6.370 1.00 34.22 H new ATOM 0 HD22 LEU A 5 15.906 -5.183 -7.034 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.284 -4.523 -6.716 1.00 34.22 H new ATOM 68 N GLY A 6 13.234 -8.433 -7.038 1.00 43.11 N ATOM 69 CA GLY A 6 12.995 -9.781 -7.520 1.00 71.22 C ATOM 70 C GLY A 6 14.142 -10.721 -7.207 1.00 54.34 C ATOM 71 O GLY A 6 14.833 -10.555 -6.203 1.00 31.32 O ATOM 0 H GLY A 6 13.545 -7.772 -7.750 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.080 -10.167 -7.071 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.835 -9.755 -8.598 1.00 71.22 H new ATOM 75 N ALA A 7 14.344 -11.712 -8.069 1.00 64.43 N ATOM 76 CA ALA A 7 15.416 -12.682 -7.881 1.00 33.11 C ATOM 77 C ALA A 7 16.691 -12.236 -8.589 1.00 0.15 C ATOM 78 O ALA A 7 16.638 -11.611 -9.649 1.00 31.34 O ATOM 79 CB ALA A 7 14.983 -14.052 -8.381 1.00 5.04 C ATOM 0 H ALA A 7 13.779 -11.864 -8.905 1.00 64.43 H new ATOM 0 HA ALA A 7 15.629 -12.748 -6.814 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.794 -14.766 -8.234 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.105 -14.381 -7.826 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.740 -13.992 -9.442 1.00 5.04 H new ATOM 85 N PHE A 8 17.835 -12.563 -7.999 1.00 61.13 N ATOM 86 CA PHE A 8 19.124 -12.194 -8.574 1.00 53.23 C ATOM 87 C PHE A 8 19.245 -10.679 -8.714 1.00 53.41 C ATOM 88 O PHE A 8 20.031 -10.181 -9.518 1.00 72.43 O ATOM 89 CB PHE A 8 19.307 -12.860 -9.940 1.00 12.21 C ATOM 90 CG PHE A 8 19.872 -14.250 -9.858 1.00 51.33 C ATOM 91 CD1 PHE A 8 19.373 -15.162 -8.942 1.00 43.12 C ATOM 92 CD2 PHE A 8 20.902 -14.643 -10.697 1.00 3.32 C ATOM 93 CE1 PHE A 8 19.890 -16.442 -8.865 1.00 73.43 C ATOM 94 CE2 PHE A 8 21.422 -15.920 -10.625 1.00 52.11 C ATOM 95 CZ PHE A 8 20.918 -16.821 -9.707 1.00 0.23 C ATOM 0 H PHE A 8 17.897 -13.083 -7.123 1.00 61.13 H new ATOM 0 HA PHE A 8 19.907 -12.542 -7.900 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.344 -12.897 -10.449 1.00 12.21 H new ATOM 0 HB3 PHE A 8 19.967 -12.244 -10.551 1.00 12.21 H new ATOM 0 HD1 PHE A 8 18.571 -14.870 -8.280 1.00 43.12 H new ATOM 0 HD2 PHE A 8 21.303 -13.943 -11.415 1.00 3.32 H new ATOM 0 HE1 PHE A 8 19.491 -17.144 -8.148 1.00 73.43 H new ATOM 0 HE2 PHE A 8 22.223 -16.215 -11.287 1.00 52.11 H new ATOM 0 HZ PHE A 8 21.326 -17.819 -9.648 1.00 0.23 H new ATOM 105 N SER A 9 18.457 -9.954 -7.926 1.00 22.20 N ATOM 106 CA SER A 9 18.472 -8.496 -7.964 1.00 51.31 C ATOM 107 C SER A 9 19.549 -7.939 -7.039 1.00 74.03 C ATOM 108 O SER A 9 19.895 -8.554 -6.030 1.00 32.23 O ATOM 109 CB SER A 9 17.103 -7.941 -7.565 1.00 64.22 C ATOM 110 OG SER A 9 16.854 -6.696 -8.195 1.00 3.42 O ATOM 0 H SER A 9 17.801 -10.352 -7.254 1.00 22.20 H new ATOM 0 HA SER A 9 18.699 -8.186 -8.984 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.325 -8.653 -7.839 1.00 64.22 H new ATOM 0 HB3 SER A 9 17.058 -7.820 -6.483 1.00 64.22 H new ATOM 0 HG SER A 9 15.972 -6.716 -8.622 1.00 3.42 H new ATOM 116 N ARG A 10 20.077 -6.771 -7.391 1.00 21.50 N ATOM 117 CA ARG A 10 21.115 -6.130 -6.594 1.00 1.45 C ATOM 118 C ARG A 10 20.619 -5.850 -5.178 1.00 4.24 C ATOM 119 O ARG A 10 19.632 -5.140 -4.984 1.00 51.14 O ATOM 120 CB ARG A 10 21.564 -4.825 -7.256 1.00 63.24 C ATOM 121 CG ARG A 10 22.959 -4.383 -6.846 1.00 34.44 C ATOM 122 CD ARG A 10 23.613 -3.531 -7.923 1.00 13.15 C ATOM 123 NE ARG A 10 25.034 -3.319 -7.665 1.00 71.02 N ATOM 124 CZ ARG A 10 25.751 -2.362 -8.245 1.00 12.44 C ATOM 125 NH1 ARG A 10 25.182 -1.534 -9.109 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 27.040 -2.233 -7.958 1.00 4.11 N ATOM 0 H ARG A 10 19.802 -6.250 -8.224 1.00 21.50 H new ATOM 0 HA ARG A 10 21.964 -6.811 -6.535 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.534 -4.948 -8.339 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.854 -4.037 -7.005 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.904 -3.817 -5.916 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.576 -5.259 -6.649 1.00 34.44 H new ATOM 0 HD2 ARG A 10 23.489 -4.014 -8.892 1.00 13.15 H new ATOM 0 HD3 ARG A 10 23.107 -2.567 -7.980 1.00 13.15 H new ATOM 0 HE ARG A 10 25.502 -3.939 -7.004 1.00 71.02 H new ATOM 0 HH11 ARG A 10 24.191 -1.630 -9.331 1.00 64.32 H new ATOM 0 HH12 ARG A 10 25.735 -0.801 -9.552 1.00 64.32 H new ATOM 0 HH21 ARG A 10 27.480 -2.868 -7.292 1.00 4.11 H new ATOM 0 HH22 ARG A 10 27.591 -1.499 -8.403 1.00 4.11 H new ATOM 140 N CYS A 11 21.310 -6.413 -4.193 1.00 2.53 N ATOM 141 CA CYS A 11 20.941 -6.226 -2.796 1.00 12.20 C ATOM 142 C CYS A 11 22.130 -6.497 -1.878 1.00 32.42 C ATOM 143 O CYS A 11 23.114 -7.113 -2.286 1.00 2.01 O ATOM 144 CB CYS A 11 19.777 -7.148 -2.426 1.00 35.01 C ATOM 145 SG CYS A 11 20.225 -8.912 -2.338 1.00 42.22 S ATOM 0 H CYS A 11 22.129 -7.003 -4.337 1.00 2.53 H new ATOM 0 HA CYS A 11 20.631 -5.189 -2.664 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.374 -6.838 -1.462 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.981 -7.022 -3.160 1.00 35.01 H new ATOM 150 N SER A 12 22.031 -6.032 -0.637 1.00 44.13 N ATOM 151 CA SER A 12 23.098 -6.220 0.338 1.00 23.44 C ATOM 152 C SER A 12 22.652 -7.155 1.459 1.00 50.32 C ATOM 153 O SER A 12 21.461 -7.365 1.690 1.00 64.41 O ATOM 154 CB SER A 12 23.528 -4.873 0.923 1.00 4.52 C ATOM 155 OG SER A 12 24.621 -4.331 0.205 1.00 71.50 O ATOM 0 H SER A 12 21.222 -5.522 -0.283 1.00 44.13 H new ATOM 0 HA SER A 12 23.947 -6.673 -0.174 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.690 -4.177 0.895 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.803 -4.999 1.970 1.00 4.52 H new ATOM 0 HG SER A 12 24.875 -3.470 0.597 1.00 71.50 H new ATOM 161 N PRO A 13 23.630 -7.731 2.173 1.00 32.44 N ATOM 162 CA PRO A 13 23.364 -8.653 3.282 1.00 4.52 C ATOM 163 C PRO A 13 22.764 -7.946 4.491 1.00 24.03 C ATOM 164 O PRO A 13 21.966 -8.524 5.229 1.00 34.20 O ATOM 165 CB PRO A 13 24.750 -9.209 3.621 1.00 1.50 C ATOM 166 CG PRO A 13 25.702 -8.158 3.164 1.00 21.34 C ATOM 167 CD PRO A 13 25.072 -7.526 1.953 1.00 13.32 C ATOM 0 HA PRO A 13 22.637 -9.419 3.011 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.851 -9.397 4.690 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.932 -10.156 3.113 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.872 -7.418 3.946 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.672 -8.590 2.918 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.320 -6.467 1.877 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.409 -8.000 1.031 1.00 13.32 H new ATOM 175 N LYS A 14 23.151 -6.690 4.690 1.00 41.42 N ATOM 176 CA LYS A 14 22.650 -5.903 5.810 1.00 5.21 C ATOM 177 C LYS A 14 21.357 -5.186 5.436 1.00 64.44 C ATOM 178 O LYS A 14 20.446 -5.062 6.253 1.00 61.31 O ATOM 179 CB LYS A 14 23.701 -4.882 6.253 1.00 12.11 C ATOM 180 CG LYS A 14 24.046 -3.860 5.183 1.00 71.10 C ATOM 181 CD LYS A 14 25.362 -3.162 5.482 1.00 64.24 C ATOM 182 CE LYS A 14 25.735 -2.182 4.380 1.00 1.43 C ATOM 183 NZ LYS A 14 24.979 -0.904 4.495 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.811 -6.196 4.089 1.00 41.42 H new ATOM 0 HA LYS A 14 22.442 -6.584 6.635 1.00 5.21 H new ATOM 0 HB2 LYS A 14 23.338 -4.360 7.138 1.00 12.11 H new ATOM 0 HB3 LYS A 14 24.609 -5.411 6.545 1.00 12.11 H new ATOM 0 HG2 LYS A 14 24.107 -4.354 4.213 1.00 71.10 H new ATOM 0 HG3 LYS A 14 23.248 -3.120 5.114 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.287 -2.632 6.432 1.00 64.24 H new ATOM 0 HD3 LYS A 14 26.152 -3.905 5.593 1.00 64.24 H new ATOM 0 HE2 LYS A 14 26.805 -1.976 4.424 1.00 1.43 H new ATOM 0 HE3 LYS A 14 25.537 -2.635 3.409 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 25.262 -0.263 3.726 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 23.959 -1.097 4.428 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 25.188 -0.458 5.411 1.00 63.32 H new ATOM 197 N ASN A 15 21.283 -4.718 4.194 1.00 2.35 N ATOM 198 CA ASN A 15 20.099 -4.016 3.711 1.00 32.43 C ATOM 199 C ASN A 15 19.322 -4.876 2.719 1.00 2.33 C ATOM 200 O ASN A 15 18.790 -4.373 1.729 1.00 70.43 O ATOM 201 CB ASN A 15 20.499 -2.693 3.053 1.00 44.44 C ATOM 202 CG ASN A 15 20.814 -1.614 4.071 1.00 61.40 C ATOM 203 OD1 ASN A 15 20.901 -1.881 5.270 1.00 20.01 O ATOM 204 ND2 ASN A 15 20.988 -0.386 3.595 1.00 61.41 N ATOM 0 H ASN A 15 22.028 -4.812 3.504 1.00 2.35 H new ATOM 0 HA ASN A 15 19.455 -3.810 4.566 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.370 -2.855 2.418 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.691 -2.353 2.405 1.00 44.44 H new ATOM 0 HD21 ASN A 15 21.203 0.382 4.231 1.00 61.41 H new ATOM 0 HD22 ASN A 15 20.906 -0.211 2.593 1.00 61.41 H new ATOM 211 N ASP A 16 19.262 -6.175 2.991 1.00 23.54 N ATOM 212 CA ASP A 16 18.549 -7.106 2.124 1.00 0.22 C ATOM 213 C ASP A 16 17.086 -6.700 1.978 1.00 55.13 C ATOM 214 O ASP A 16 16.288 -6.870 2.899 1.00 12.30 O ATOM 215 CB ASP A 16 18.645 -8.527 2.678 1.00 1.04 C ATOM 216 CG ASP A 16 17.533 -9.424 2.167 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.010 -10.232 2.963 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.188 -9.318 0.972 1.00 74.24 O1- ATOM 0 H ASP A 16 19.699 -6.607 3.805 1.00 23.54 H new ATOM 0 HA ASP A 16 19.015 -7.077 1.139 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.609 -8.956 2.404 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.609 -8.493 3.767 1.00 1.04 H new ATOM 223 N LYS A 17 16.740 -6.161 0.813 1.00 65.31 N ATOM 224 CA LYS A 17 15.373 -5.731 0.545 1.00 64.42 C ATOM 225 C LYS A 17 14.810 -6.440 -0.682 1.00 34.21 C ATOM 226 O LYS A 17 14.596 -5.822 -1.726 1.00 64.44 O ATOM 227 CB LYS A 17 15.325 -4.216 0.338 1.00 0.12 C ATOM 228 CG LYS A 17 15.644 -3.420 1.593 1.00 64.12 C ATOM 229 CD LYS A 17 14.384 -2.867 2.238 1.00 20.23 C ATOM 230 CE LYS A 17 14.332 -1.349 2.144 1.00 73.15 C ATOM 231 NZ LYS A 17 13.600 -0.894 0.929 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.388 -6.012 0.040 1.00 65.31 H new ATOM 0 HA LYS A 17 14.760 -5.994 1.407 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.032 -3.942 -0.445 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.333 -3.937 -0.016 1.00 0.12 H new ATOM 0 HG2 LYS A 17 16.169 -4.057 2.305 1.00 64.12 H new ATOM 0 HG3 LYS A 17 16.316 -2.599 1.343 1.00 64.12 H new ATOM 0 HD2 LYS A 17 13.507 -3.293 1.751 1.00 20.23 H new ATOM 0 HD3 LYS A 17 14.346 -3.170 3.284 1.00 20.23 H new ATOM 0 HE2 LYS A 17 13.846 -0.946 3.033 1.00 73.15 H new ATOM 0 HE3 LYS A 17 15.347 -0.951 2.127 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 13.586 0.146 0.901 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 14.078 -1.257 0.080 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 12.624 -1.252 0.957 1.00 54.54 H new ATOM 245 N CYS A 18 14.571 -7.741 -0.551 1.00 52.13 N ATOM 246 CA CYS A 18 14.032 -8.535 -1.648 1.00 72.21 C ATOM 247 C CYS A 18 12.699 -9.167 -1.259 1.00 34.33 C ATOM 248 O CYS A 18 12.393 -9.319 -0.076 1.00 62.51 O ATOM 249 CB CYS A 18 15.027 -9.624 -2.054 1.00 73.01 C ATOM 250 SG CYS A 18 16.643 -8.988 -2.606 1.00 71.41 S ATOM 0 H CYS A 18 14.743 -8.268 0.305 1.00 52.13 H new ATOM 0 HA CYS A 18 13.865 -7.871 -2.496 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.182 -10.293 -1.208 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.590 -10.220 -2.856 1.00 73.01 H new ATOM 255 N CYS A 19 11.909 -9.534 -2.263 1.00 63.21 N ATOM 256 CA CYS A 19 10.608 -10.150 -2.027 1.00 44.14 C ATOM 257 C CYS A 19 10.716 -11.268 -0.995 1.00 14.12 C ATOM 258 O CYS A 19 11.801 -11.759 -0.683 1.00 31.31 O ATOM 259 CB CYS A 19 10.038 -10.702 -3.335 1.00 3.51 C ATOM 260 SG CYS A 19 8.785 -9.632 -4.110 1.00 44.04 S ATOM 0 H CYS A 19 12.147 -9.416 -3.248 1.00 63.21 H new ATOM 0 HA CYS A 19 9.936 -9.385 -1.639 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.856 -10.855 -4.039 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.596 -11.680 -3.142 1.00 3.51 H new ATOM 265 N PRO A 20 9.562 -11.681 -0.449 1.00 65.15 N ATOM 266 CA PRO A 20 9.499 -12.746 0.556 1.00 40.34 C ATOM 267 C PRO A 20 9.827 -14.116 -0.028 1.00 73.01 C ATOM 268 O PRO A 20 9.801 -14.305 -1.243 1.00 33.22 O ATOM 269 CB PRO A 20 8.043 -12.701 1.030 1.00 54.43 C ATOM 270 CG PRO A 20 7.292 -12.114 -0.115 1.00 61.04 C ATOM 271 CD PRO A 20 8.230 -11.142 -0.772 1.00 23.22 C ATOM 0 HA PRO A 20 10.227 -12.596 1.354 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.675 -13.697 1.276 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.937 -12.092 1.927 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.980 -12.889 -0.815 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.388 -11.612 0.228 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.067 -11.092 -1.849 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.100 -10.132 -0.382 1.00 23.22 H new ATOM 279 N ASN A 21 10.134 -15.070 0.845 1.00 13.42 N ATOM 280 CA ASN A 21 10.467 -16.423 0.415 1.00 73.53 C ATOM 281 C ASN A 21 11.787 -16.440 -0.350 1.00 64.44 C ATOM 282 O ASN A 21 12.074 -17.381 -1.091 1.00 42.22 O ATOM 283 CB ASN A 21 9.349 -16.990 -0.461 1.00 30.11 C ATOM 284 CG ASN A 21 7.971 -16.572 0.016 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.739 -16.415 1.214 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.051 -16.390 -0.923 1.00 51.34 N ATOM 0 H ASN A 21 10.159 -14.931 1.855 1.00 13.42 H new ATOM 0 HA ASN A 21 10.574 -17.045 1.303 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.492 -16.656 -1.489 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.413 -18.078 -0.468 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.106 -16.108 -0.663 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.289 -16.532 -1.905 1.00 51.34 H new ATOM 293 N TYR A 22 12.586 -15.396 -0.164 1.00 12.41 N ATOM 294 CA TYR A 22 13.875 -15.290 -0.838 1.00 11.44 C ATOM 295 C TYR A 22 15.009 -15.155 0.174 1.00 73.44 C ATOM 296 O TYR A 22 14.790 -15.225 1.384 1.00 50.23 O ATOM 297 CB TYR A 22 13.881 -14.092 -1.789 1.00 14.02 C ATOM 298 CG TYR A 22 13.101 -14.328 -3.063 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.833 -13.783 -3.235 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.629 -15.095 -4.093 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.117 -13.995 -4.398 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.920 -15.312 -5.259 1.00 52.44 C ATOM 303 CZ TYR A 22 11.665 -14.760 -5.406 1.00 22.05 C ATOM 304 OH TYR A 22 10.955 -14.975 -6.565 1.00 65.51 O ATOM 0 H TYR A 22 12.364 -14.611 0.448 1.00 12.41 H new ATOM 0 HA TYR A 22 14.031 -16.203 -1.413 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.465 -13.227 -1.273 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.912 -13.846 -2.044 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.401 -13.184 -2.447 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.611 -15.530 -3.981 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.134 -13.564 -4.517 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.346 -15.910 -6.051 1.00 52.44 H new ATOM 0 HH TYR A 22 11.483 -15.533 -7.173 1.00 65.51 H new ATOM 314 N LYS A 23 16.223 -14.961 -0.330 1.00 21.22 N ATOM 315 CA LYS A 23 17.394 -14.814 0.527 1.00 43.42 C ATOM 316 C LYS A 23 18.476 -13.992 -0.168 1.00 72.43 C ATOM 317 O LYS A 23 18.662 -14.091 -1.380 1.00 20.52 O ATOM 318 CB LYS A 23 17.948 -16.189 0.908 1.00 11.31 C ATOM 319 CG LYS A 23 19.098 -16.127 1.899 1.00 33.23 C ATOM 320 CD LYS A 23 19.602 -17.515 2.254 1.00 41.41 C ATOM 321 CE LYS A 23 20.936 -17.454 2.982 1.00 31.43 C ATOM 322 NZ LYS A 23 20.785 -16.958 4.377 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.422 -14.902 -1.329 1.00 21.22 H new ATOM 0 HA LYS A 23 17.088 -14.289 1.432 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.145 -16.790 1.333 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.284 -16.699 0.005 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.913 -15.540 1.476 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.772 -15.614 2.804 1.00 33.23 H new ATOM 0 HD2 LYS A 23 18.867 -18.021 2.880 1.00 41.41 H new ATOM 0 HD3 LYS A 23 19.709 -18.108 1.346 1.00 41.41 H new ATOM 0 HE2 LYS A 23 21.387 -18.446 2.996 1.00 31.43 H new ATOM 0 HE3 LYS A 23 21.618 -16.801 2.437 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 21.717 -16.931 4.839 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 20.378 -16.001 4.363 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 20.155 -17.595 4.905 1.00 23.23 H new ATOM 336 N CYS A 24 19.187 -13.183 0.610 1.00 63.23 N ATOM 337 CA CYS A 24 20.252 -12.346 0.072 1.00 2.45 C ATOM 338 C CYS A 24 21.621 -12.858 0.508 1.00 24.42 C ATOM 339 O CYS A 24 22.004 -12.724 1.670 1.00 51.04 O ATOM 340 CB CYS A 24 20.068 -10.896 0.527 1.00 55.41 C ATOM 341 SG CYS A 24 20.788 -9.664 -0.606 1.00 21.31 S ATOM 0 H CYS A 24 19.045 -13.089 1.616 1.00 63.23 H new ATOM 0 HA CYS A 24 20.199 -12.389 -1.016 1.00 2.45 H new ATOM 0 HB2 CYS A 24 19.003 -10.693 0.637 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.519 -10.775 1.512 1.00 55.41 H new ATOM 346 N SER A 25 22.355 -13.445 -0.432 1.00 31.33 N ATOM 347 CA SER A 25 23.680 -13.982 -0.144 1.00 72.03 C ATOM 348 C SER A 25 24.755 -12.922 -0.369 1.00 5.10 C ATOM 349 O SER A 25 24.783 -12.262 -1.408 1.00 73.33 O ATOM 350 CB SER A 25 23.960 -15.203 -1.022 1.00 0.41 C ATOM 351 OG SER A 25 24.069 -16.379 -0.238 1.00 20.10 O ATOM 0 H SER A 25 22.054 -13.561 -1.400 1.00 31.33 H new ATOM 0 HA SER A 25 23.704 -14.283 0.903 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.159 -15.321 -1.752 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.882 -15.049 -1.582 1.00 0.41 H new ATOM 0 HG SER A 25 24.246 -17.146 -0.822 1.00 20.10 H new ATOM 357 N SER A 26 25.637 -12.767 0.612 1.00 23.20 N ATOM 358 CA SER A 26 26.713 -11.786 0.524 1.00 12.01 C ATOM 359 C SER A 26 27.737 -12.195 -0.529 1.00 50.22 C ATOM 360 O SER A 26 28.515 -11.371 -1.010 1.00 13.35 O ATOM 361 CB SER A 26 27.397 -11.626 1.883 1.00 21.41 C ATOM 362 OG SER A 26 28.139 -12.786 2.220 1.00 74.42 O ATOM 0 H SER A 26 25.628 -13.308 1.477 1.00 23.20 H new ATOM 0 HA SER A 26 26.278 -10.831 0.229 1.00 12.01 H new ATOM 0 HB2 SER A 26 28.059 -10.761 1.861 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.647 -11.434 2.651 1.00 21.41 H new ATOM 0 HG SER A 26 28.568 -12.658 3.092 1.00 74.42 H new ATOM 368 N LYS A 27 27.732 -13.475 -0.884 1.00 53.10 N ATOM 369 CA LYS A 27 28.658 -13.997 -1.881 1.00 72.13 C ATOM 370 C LYS A 27 28.553 -13.214 -3.185 1.00 61.11 C ATOM 371 O LYS A 27 29.520 -12.595 -3.629 1.00 23.34 O ATOM 372 CB LYS A 27 28.379 -15.479 -2.141 1.00 21.54 C ATOM 373 CG LYS A 27 29.134 -16.414 -1.212 1.00 55.42 C ATOM 374 CD LYS A 27 28.548 -16.399 0.191 1.00 31.24 C ATOM 375 CE LYS A 27 29.455 -17.112 1.180 1.00 22.55 C ATOM 376 NZ LYS A 27 30.489 -16.199 1.743 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.096 -14.171 -0.495 1.00 53.10 H new ATOM 0 HA LYS A 27 29.670 -13.887 -1.492 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.310 -15.662 -2.036 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.643 -15.714 -3.172 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.102 -17.428 -1.610 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.183 -16.120 -1.172 1.00 55.42 H new ATOM 0 HD2 LYS A 27 28.396 -15.369 0.512 1.00 31.24 H new ATOM 0 HD3 LYS A 27 27.569 -16.878 0.183 1.00 31.24 H new ATOM 0 HE2 LYS A 27 28.855 -17.525 1.991 1.00 22.55 H new ATOM 0 HE3 LYS A 27 29.943 -17.952 0.685 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 31.087 -16.723 2.413 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 31.078 -15.825 0.972 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 30.024 -15.411 2.237 1.00 0.24 H new ATOM 390 N ASP A 28 27.372 -13.241 -3.794 1.00 21.34 N ATOM 391 CA ASP A 28 27.139 -12.531 -5.046 1.00 70.10 C ATOM 392 C ASP A 28 26.418 -11.210 -4.794 1.00 12.41 C ATOM 393 O ASP A 28 26.344 -10.353 -5.677 1.00 75.54 O ATOM 394 CB ASP A 28 26.323 -13.397 -6.005 1.00 63.45 C ATOM 395 CG ASP A 28 27.197 -14.281 -6.874 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.248 -15.501 -6.618 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.829 -13.750 -7.811 1.00 40.51 O1- ATOM 0 H ASP A 28 26.561 -13.748 -3.440 1.00 21.34 H new ATOM 0 HA ASP A 28 28.107 -12.316 -5.499 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.637 -14.021 -5.432 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.714 -12.755 -6.642 1.00 63.45 H new ATOM 402 N LEU A 29 25.886 -11.052 -3.587 1.00 23.51 N ATOM 403 CA LEU A 29 25.169 -9.836 -3.221 1.00 34.44 C ATOM 404 C LEU A 29 23.900 -9.681 -4.051 1.00 22.52 C ATOM 405 O LEU A 29 23.602 -8.596 -4.552 1.00 72.13 O ATOM 406 CB LEU A 29 26.069 -8.613 -3.410 1.00 24.32 C ATOM 407 CG LEU A 29 27.490 -8.733 -2.857 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.417 -7.747 -3.551 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.498 -8.508 -1.352 1.00 33.24 C ATOM 0 H LEU A 29 25.938 -11.751 -2.846 1.00 23.51 H new ATOM 0 HA LEU A 29 24.886 -9.913 -2.171 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.133 -8.395 -4.476 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.588 -7.756 -2.938 1.00 24.32 H new ATOM 0 HG LEU A 29 27.853 -9.742 -3.054 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.424 -7.846 -3.145 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.435 -7.956 -4.621 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.058 -6.731 -3.385 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.517 -8.597 -0.976 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.116 -7.511 -1.131 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.867 -9.254 -0.869 1.00 33.24 H new ATOM 421 N TRP A 30 23.154 -10.771 -4.191 1.00 11.11 N ATOM 422 CA TRP A 30 21.915 -10.754 -4.960 1.00 2.03 C ATOM 423 C TRP A 30 20.818 -11.532 -4.239 1.00 15.11 C ATOM 424 O TRP A 30 20.998 -11.972 -3.104 1.00 12.24 O ATOM 425 CB TRP A 30 22.145 -11.346 -6.351 1.00 73.34 C ATOM 426 CG TRP A 30 22.688 -12.743 -6.322 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.794 -13.557 -5.230 1.00 31.43 C ATOM 428 CD2 TRP A 30 23.200 -13.487 -7.432 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.342 -14.763 -5.595 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.599 -14.746 -6.940 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.360 -13.214 -8.793 1.00 24.53 C ATOM 432 CZ2 TRP A 30 24.147 -15.726 -7.764 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.904 -14.188 -9.608 1.00 34.14 C ATOM 434 CH2 TRP A 30 24.292 -15.431 -9.092 1.00 3.11 C ATOM 0 H TRP A 30 23.385 -11.677 -3.783 1.00 11.11 H new ATOM 0 HA TRP A 30 21.594 -9.717 -5.063 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.203 -11.342 -6.900 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.837 -10.707 -6.900 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.492 -13.292 -4.228 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.527 -15.544 -4.966 1.00 5.31 H new ATOM 0 HE3 TRP A 30 23.064 -12.259 -9.201 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.447 -16.685 -7.368 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 24.032 -13.987 -10.661 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.714 -16.171 -9.756 1.00 3.11 H new ATOM 445 N CYS A 31 19.680 -11.697 -4.907 1.00 13.10 N ATOM 446 CA CYS A 31 18.553 -12.420 -4.330 1.00 53.23 C ATOM 447 C CYS A 31 18.512 -13.858 -4.840 1.00 60.33 C ATOM 448 O CYS A 31 18.847 -14.130 -5.994 1.00 73.22 O ATOM 449 CB CYS A 31 17.239 -11.711 -4.664 1.00 11.20 C ATOM 450 SG CYS A 31 17.274 -9.912 -4.384 1.00 42.54 S ATOM 0 H CYS A 31 19.515 -11.340 -5.848 1.00 13.10 H new ATOM 0 HA CYS A 31 18.682 -12.440 -3.248 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.991 -11.901 -5.708 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.441 -12.146 -4.063 1.00 11.20 H new ATOM 455 N LYS A 32 18.098 -14.775 -3.973 1.00 4.22 N ATOM 456 CA LYS A 32 18.010 -16.186 -4.334 1.00 23.14 C ATOM 457 C LYS A 32 16.740 -16.814 -3.769 1.00 33.41 C ATOM 458 O LYS A 32 16.346 -16.531 -2.638 1.00 61.31 O ATOM 459 CB LYS A 32 19.238 -16.942 -3.821 1.00 74.12 C ATOM 460 CG LYS A 32 20.551 -16.419 -4.376 1.00 1.31 C ATOM 461 CD LYS A 32 21.277 -17.482 -5.184 1.00 70.04 C ATOM 462 CE LYS A 32 22.399 -18.123 -4.381 1.00 65.31 C ATOM 463 NZ LYS A 32 21.891 -18.768 -3.138 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.818 -14.567 -3.015 1.00 4.22 H new ATOM 0 HA LYS A 32 17.976 -16.256 -5.421 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.263 -16.881 -2.733 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.139 -17.996 -4.079 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.361 -15.549 -5.005 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.187 -16.086 -3.556 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.569 -18.249 -5.498 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.686 -17.036 -6.090 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.906 -18.867 -4.995 1.00 65.31 H new ATOM 0 HE3 LYS A 32 23.139 -17.366 -4.121 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 22.666 -19.280 -2.671 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 21.520 -18.039 -2.495 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 21.131 -19.436 -3.379 1.00 5.14 H new ATOM 477 N TYR A 33 16.104 -17.668 -4.564 1.00 10.33 N ATOM 478 CA TYR A 33 14.879 -18.335 -4.144 1.00 32.45 C ATOM 479 C TYR A 33 15.177 -19.433 -3.127 1.00 51.00 C ATOM 480 O TYR A 33 16.055 -20.271 -3.339 1.00 43.42 O ATOM 481 CB TYR A 33 14.155 -18.929 -5.353 1.00 71.11 C ATOM 482 CG TYR A 33 14.911 -20.056 -6.019 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.863 -19.799 -6.998 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.676 -21.380 -5.666 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.556 -20.826 -7.608 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.365 -22.413 -6.270 1.00 14.11 C ATOM 487 CZ TYR A 33 16.304 -22.132 -7.240 1.00 34.23 C ATOM 488 OH TYR A 33 16.993 -23.158 -7.845 1.00 3.31 O ATOM 0 H TYR A 33 16.417 -17.914 -5.503 1.00 10.33 H new ATOM 0 HA TYR A 33 14.236 -17.592 -3.673 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.178 -19.295 -5.037 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.978 -18.140 -6.084 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.065 -18.778 -7.287 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.942 -21.604 -4.906 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.291 -20.608 -8.369 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.169 -23.436 -5.984 1.00 14.11 H new ATOM 0 HH TYR A 33 16.698 -24.015 -7.472 1.00 3.31 H new ATOM 498 N LYS A 34 14.439 -19.423 -2.022 1.00 1.23 N ATOM 499 CA LYS A 34 14.621 -20.417 -0.971 1.00 21.24 C ATOM 500 C LYS A 34 13.275 -20.929 -0.467 1.00 3.31 C ATOM 501 O LYS A 34 12.402 -20.144 -0.098 1.00 45.23 O ATOM 502 CB LYS A 34 15.420 -19.822 0.191 1.00 54.43 C ATOM 503 CG LYS A 34 16.920 -20.016 0.061 1.00 51.52 C ATOM 504 CD LYS A 34 17.306 -21.480 0.196 1.00 41.51 C ATOM 505 CE LYS A 34 18.785 -21.640 0.511 1.00 24.22 C ATOM 506 NZ LYS A 34 19.275 -23.010 0.198 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.709 -18.737 -1.831 1.00 1.23 H new ATOM 0 HA LYS A 34 15.175 -21.256 -1.392 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.205 -18.756 0.260 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.083 -20.276 1.123 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.254 -19.638 -0.905 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.431 -19.432 0.826 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.713 -21.942 0.985 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.071 -22.006 -0.729 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.359 -20.910 -0.060 1.00 24.22 H new ATOM 0 HE3 LYS A 34 18.957 -21.425 1.566 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.287 -23.077 0.427 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 18.745 -23.705 0.762 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.135 -23.206 -0.814 1.00 11.31 H new