USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 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 -140:sc= 0 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= -0.104 K(o=-0.1,f=-2.8!) USER MOD Single : A 17 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0141) USER MOD Single : A 21 ASN : amide:sc= -0.415 X(o=-0.41,f=-0.67) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0309) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.179 -4.635 -3.874 1.00 15.03 N ATOM 40 CA CYS A 4 10.264 -5.527 -3.479 1.00 24.40 C ATOM 41 C CYS A 4 11.147 -5.873 -4.675 1.00 61.04 C ATOM 42 O CYS A 4 10.836 -5.519 -5.813 1.00 31.30 O ATOM 43 CB CYS A 4 9.700 -6.807 -2.859 1.00 23.53 C ATOM 44 SG CYS A 4 8.427 -7.626 -3.872 1.00 51.24 S ATOM 0 HA CYS A 4 10.874 -5.011 -2.738 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.518 -7.506 -2.688 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.275 -6.569 -1.884 1.00 23.53 H new ATOM 49 N LEU A 5 12.246 -6.569 -4.409 1.00 5.44 N ATOM 50 CA LEU A 5 13.175 -6.965 -5.463 1.00 45.40 C ATOM 51 C LEU A 5 12.930 -8.409 -5.890 1.00 74.35 C ATOM 52 O LEU A 5 12.487 -9.236 -5.093 1.00 34.53 O ATOM 53 CB LEU A 5 14.619 -6.799 -4.987 1.00 64.42 C ATOM 54 CG LEU A 5 15.140 -5.363 -4.911 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.436 -5.306 -4.119 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.341 -4.794 -6.309 1.00 34.22 C ATOM 0 H LEU A 5 12.516 -6.871 -3.473 1.00 5.44 H new ATOM 0 HA LEU A 5 13.007 -6.318 -6.324 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.709 -7.250 -3.999 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.268 -7.365 -5.655 1.00 64.42 H new ATOM 0 HG LEU A 5 14.397 -4.754 -4.396 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.791 -4.276 -4.076 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.261 -5.672 -3.107 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.187 -5.929 -4.605 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.712 -3.772 -6.236 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.064 -5.405 -6.850 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.391 -4.798 -6.843 1.00 34.22 H new ATOM 68 N GLY A 6 13.225 -8.706 -7.151 1.00 43.11 N ATOM 69 CA GLY A 6 13.034 -10.051 -7.660 1.00 71.22 C ATOM 70 C GLY A 6 14.232 -10.944 -7.405 1.00 54.34 C ATOM 71 O GLY A 6 14.925 -10.794 -6.400 1.00 31.32 O ATOM 0 H GLY A 6 13.593 -8.039 -7.830 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.152 -10.490 -7.194 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.840 -10.006 -8.732 1.00 71.22 H new ATOM 75 N ALA A 7 14.477 -11.879 -8.319 1.00 64.43 N ATOM 76 CA ALA A 7 15.600 -12.799 -8.188 1.00 33.11 C ATOM 77 C ALA A 7 16.841 -12.251 -8.883 1.00 0.15 C ATOM 78 O ALA A 7 16.748 -11.607 -9.928 1.00 31.34 O ATOM 79 CB ALA A 7 15.233 -14.162 -8.756 1.00 5.04 C ATOM 0 H ALA A 7 13.913 -12.018 -9.157 1.00 64.43 H new ATOM 0 HA ALA A 7 15.828 -12.908 -7.128 1.00 33.11 H new ATOM 0 HB1 ALA A 7 16.080 -14.840 -8.652 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.378 -14.564 -8.213 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.978 -14.060 -9.811 1.00 5.04 H new ATOM 85 N PHE A 8 18.005 -12.511 -8.296 1.00 61.13 N ATOM 86 CA PHE A 8 19.267 -12.043 -8.858 1.00 53.23 C ATOM 87 C PHE A 8 19.302 -10.518 -8.919 1.00 53.41 C ATOM 88 O PHE A 8 20.015 -9.935 -9.736 1.00 72.43 O ATOM 89 CB PHE A 8 19.474 -12.625 -10.257 1.00 12.21 C ATOM 90 CG PHE A 8 19.203 -14.100 -10.339 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.418 -14.619 -11.356 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.733 -14.968 -9.397 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.167 -15.975 -11.434 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.486 -16.326 -9.471 1.00 52.11 C ATOM 95 CZ PHE A 8 18.701 -16.831 -10.490 1.00 0.23 C ATOM 0 H PHE A 8 18.100 -13.043 -7.431 1.00 61.13 H new ATOM 0 HA PHE A 8 20.074 -12.382 -8.208 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.822 -12.104 -10.958 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.500 -12.434 -10.573 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.997 -13.955 -12.097 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.345 -14.579 -8.597 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.554 -16.366 -12.232 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.907 -16.992 -8.732 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.505 -17.892 -10.548 1.00 0.23 H new ATOM 105 N SER A 9 18.527 -9.879 -8.048 1.00 22.20 N ATOM 106 CA SER A 9 18.465 -8.423 -8.005 1.00 51.31 C ATOM 107 C SER A 9 19.497 -7.864 -7.031 1.00 74.03 C ATOM 108 O SER A 9 19.876 -8.525 -6.063 1.00 32.23 O ATOM 109 CB SER A 9 17.063 -7.962 -7.601 1.00 64.22 C ATOM 110 OG SER A 9 16.084 -8.467 -8.492 1.00 3.42 O ATOM 0 H SER A 9 17.934 -10.347 -7.363 1.00 22.20 H new ATOM 0 HA SER A 9 18.690 -8.045 -9.002 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.844 -8.298 -6.587 1.00 64.22 H new ATOM 0 HB3 SER A 9 17.023 -6.873 -7.592 1.00 64.22 H new ATOM 0 HG SER A 9 15.411 -7.776 -8.665 1.00 3.42 H new ATOM 116 N ARG A 10 19.948 -6.642 -7.292 1.00 21.50 N ATOM 117 CA ARG A 10 20.937 -5.993 -6.439 1.00 1.45 C ATOM 118 C ARG A 10 20.413 -5.848 -5.014 1.00 4.24 C ATOM 119 O ARG A 10 19.280 -5.420 -4.797 1.00 51.14 O ATOM 120 CB ARG A 10 21.303 -4.619 -7.002 1.00 63.24 C ATOM 121 CG ARG A 10 20.205 -3.580 -6.836 1.00 34.44 C ATOM 122 CD ARG A 10 20.353 -2.449 -7.841 1.00 13.15 C ATOM 123 NE ARG A 10 19.669 -1.235 -7.403 1.00 71.02 N ATOM 124 CZ ARG A 10 19.899 -0.034 -7.923 1.00 12.44 C ATOM 125 NH1 ARG A 10 20.789 0.112 -8.895 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 19.236 1.024 -7.471 1.00 4.11 N ATOM 0 H ARG A 10 19.644 -6.081 -8.088 1.00 21.50 H new ATOM 0 HA ARG A 10 21.829 -6.619 -6.418 1.00 1.45 H new ATOM 0 HB2 ARG A 10 22.207 -4.262 -6.508 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.538 -4.721 -8.061 1.00 63.24 H new ATOM 0 HG2 ARG A 10 19.232 -4.054 -6.961 1.00 34.44 H new ATOM 0 HG3 ARG A 10 20.235 -3.176 -5.824 1.00 34.44 H new ATOM 0 HD2 ARG A 10 21.411 -2.235 -7.992 1.00 13.15 H new ATOM 0 HD3 ARG A 10 19.951 -2.764 -8.804 1.00 13.15 H new ATOM 0 HE ARG A 10 18.977 -1.313 -6.658 1.00 71.02 H new ATOM 0 HH11 ARG A 10 21.299 -0.699 -9.245 1.00 64.32 H new ATOM 0 HH12 ARG A 10 20.963 1.035 -9.292 1.00 64.32 H new ATOM 0 HH21 ARG A 10 18.550 0.915 -6.724 1.00 4.11 H new ATOM 0 HH22 ARG A 10 19.413 1.946 -7.871 1.00 4.11 H new ATOM 140 N CYS A 11 21.247 -6.209 -4.043 1.00 2.53 N ATOM 141 CA CYS A 11 20.870 -6.121 -2.637 1.00 12.20 C ATOM 142 C CYS A 11 22.055 -6.450 -1.735 1.00 32.42 C ATOM 143 O CYS A 11 22.976 -7.160 -2.137 1.00 2.01 O ATOM 144 CB CYS A 11 19.708 -7.071 -2.339 1.00 35.01 C ATOM 145 SG CYS A 11 20.175 -8.832 -2.313 1.00 42.22 S ATOM 0 H CYS A 11 22.189 -6.565 -4.205 1.00 2.53 H new ATOM 0 HA CYS A 11 20.555 -5.097 -2.434 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.275 -6.807 -1.374 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.931 -6.923 -3.089 1.00 35.01 H new ATOM 150 N SER A 12 22.023 -5.928 -0.512 1.00 44.13 N ATOM 151 CA SER A 12 23.096 -6.163 0.447 1.00 23.44 C ATOM 152 C SER A 12 22.635 -7.102 1.558 1.00 50.32 C ATOM 153 O SER A 12 21.441 -7.280 1.799 1.00 64.41 O ATOM 154 CB SER A 12 23.570 -4.838 1.048 1.00 4.52 C ATOM 155 OG SER A 12 24.582 -4.249 0.248 1.00 71.50 O ATOM 0 H SER A 12 21.266 -5.340 -0.163 1.00 44.13 H new ATOM 0 HA SER A 12 23.926 -6.632 -0.081 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.727 -4.153 1.137 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.950 -5.007 2.055 1.00 4.52 H new ATOM 0 HG SER A 12 24.867 -3.403 0.652 1.00 71.50 H new ATOM 161 N PRO A 13 23.605 -7.718 2.250 1.00 32.44 N ATOM 162 CA PRO A 13 23.325 -8.649 3.348 1.00 4.52 C ATOM 163 C PRO A 13 22.760 -7.945 4.576 1.00 24.03 C ATOM 164 O PRO A 13 21.954 -8.511 5.314 1.00 34.20 O ATOM 165 CB PRO A 13 24.697 -9.252 3.661 1.00 1.50 C ATOM 166 CG PRO A 13 25.675 -8.222 3.209 1.00 21.34 C ATOM 167 CD PRO A 13 25.050 -7.552 2.016 1.00 13.32 C ATOM 0 HA PRO A 13 22.572 -9.388 3.073 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.805 -9.460 4.726 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.844 -10.195 3.135 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.876 -7.500 4.001 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.629 -8.679 2.945 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.329 -6.500 1.954 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.362 -8.020 1.083 1.00 13.32 H new ATOM 175 N LYS A 14 23.186 -6.705 4.790 1.00 41.42 N ATOM 176 CA LYS A 14 22.721 -5.920 5.928 1.00 5.21 C ATOM 177 C LYS A 14 21.412 -5.210 5.601 1.00 64.44 C ATOM 178 O LYS A 14 20.531 -5.092 6.451 1.00 61.31 O ATOM 179 CB LYS A 14 23.783 -4.894 6.334 1.00 12.11 C ATOM 180 CG LYS A 14 24.092 -3.878 5.247 1.00 71.10 C ATOM 181 CD LYS A 14 25.529 -3.391 5.334 1.00 64.24 C ATOM 182 CE LYS A 14 25.671 -1.976 4.796 1.00 1.43 C ATOM 183 NZ LYS A 14 26.811 -1.254 5.426 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.854 -6.221 4.189 1.00 41.42 H new ATOM 0 HA LYS A 14 22.546 -6.602 6.760 1.00 5.21 H new ATOM 0 HB2 LYS A 14 23.445 -4.368 7.227 1.00 12.11 H new ATOM 0 HB3 LYS A 14 24.700 -5.419 6.601 1.00 12.11 H new ATOM 0 HG2 LYS A 14 23.917 -4.325 4.269 1.00 71.10 H new ATOM 0 HG3 LYS A 14 23.413 -3.030 5.336 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.863 -3.422 6.371 1.00 64.24 H new ATOM 0 HD3 LYS A 14 26.177 -4.062 4.770 1.00 64.24 H new ATOM 0 HE2 LYS A 14 25.816 -2.011 3.716 1.00 1.43 H new ATOM 0 HE3 LYS A 14 24.748 -1.425 4.976 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 26.874 -0.293 5.032 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 26.661 -1.198 6.454 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 27.695 -1.766 5.233 1.00 63.32 H new ATOM 197 N ASN A 15 21.291 -4.741 4.363 1.00 2.35 N ATOM 198 CA ASN A 15 20.087 -4.044 3.924 1.00 32.43 C ATOM 199 C ASN A 15 19.317 -4.877 2.904 1.00 2.33 C ATOM 200 O ASN A 15 18.793 -4.348 1.924 1.00 70.43 O ATOM 201 CB ASN A 15 20.451 -2.686 3.320 1.00 44.44 C ATOM 202 CG ASN A 15 20.724 -1.636 4.379 1.00 61.40 C ATOM 203 OD1 ASN A 15 21.208 -1.947 5.467 1.00 20.01 O ATOM 204 ND2 ASN A 15 20.411 -0.384 4.066 1.00 61.41 N ATOM 0 H ASN A 15 22.011 -4.831 3.647 1.00 2.35 H new ATOM 0 HA ASN A 15 19.450 -3.888 4.794 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.332 -2.797 2.687 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.638 -2.347 2.678 1.00 44.44 H new ATOM 0 HD21 ASN A 15 20.570 0.365 4.740 1.00 61.41 H new ATOM 0 HD22 ASN A 15 20.012 -0.171 3.152 1.00 61.41 H new ATOM 211 N ASP A 16 19.252 -6.182 3.143 1.00 23.54 N ATOM 212 CA ASP A 16 18.545 -7.089 2.246 1.00 0.22 C ATOM 213 C ASP A 16 17.073 -6.704 2.134 1.00 55.13 C ATOM 214 O ASP A 16 16.293 -6.912 3.064 1.00 12.30 O ATOM 215 CB ASP A 16 18.672 -8.531 2.740 1.00 1.04 C ATOM 216 CG ASP A 16 17.572 -9.425 2.203 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.087 -10.291 2.962 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.196 -9.260 1.025 1.00 74.24 O1- ATOM 0 H ASP A 16 19.680 -6.636 3.950 1.00 23.54 H new ATOM 0 HA ASP A 16 18.999 -7.011 1.258 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.640 -8.931 2.440 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.646 -8.542 3.830 1.00 1.04 H new ATOM 223 N LYS A 17 16.701 -6.140 0.990 1.00 65.31 N ATOM 224 CA LYS A 17 15.323 -5.726 0.755 1.00 64.42 C ATOM 225 C LYS A 17 14.748 -6.419 -0.476 1.00 34.21 C ATOM 226 O LYS A 17 14.507 -5.784 -1.503 1.00 64.44 O ATOM 227 CB LYS A 17 15.248 -4.207 0.578 1.00 0.12 C ATOM 228 CG LYS A 17 15.024 -3.454 1.878 1.00 64.12 C ATOM 229 CD LYS A 17 16.327 -2.916 2.444 1.00 20.23 C ATOM 230 CE LYS A 17 16.092 -1.698 3.326 1.00 73.15 C ATOM 231 NZ LYS A 17 15.269 -2.030 4.521 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.334 -5.959 0.211 1.00 65.31 H new ATOM 0 HA LYS A 17 14.731 -6.015 1.623 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.173 -3.857 0.120 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.440 -3.970 -0.114 1.00 0.12 H new ATOM 0 HG2 LYS A 17 14.333 -2.629 1.707 1.00 64.12 H new ATOM 0 HG3 LYS A 17 14.556 -4.116 2.607 1.00 64.12 H new ATOM 0 HD2 LYS A 17 16.823 -3.695 3.023 1.00 20.23 H new ATOM 0 HD3 LYS A 17 16.998 -2.651 1.627 1.00 20.23 H new ATOM 0 HE2 LYS A 17 17.051 -1.291 3.647 1.00 73.15 H new ATOM 0 HE3 LYS A 17 15.594 -0.921 2.747 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 15.160 -1.182 5.114 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 14.332 -2.362 4.216 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 15.740 -2.778 5.070 1.00 54.54 H new ATOM 245 N CYS A 18 14.530 -7.725 -0.365 1.00 52.13 N ATOM 246 CA CYS A 18 13.983 -8.505 -1.469 1.00 72.21 C ATOM 247 C CYS A 18 12.663 -9.160 -1.070 1.00 34.33 C ATOM 248 O CYS A 18 12.380 -9.341 0.115 1.00 62.51 O ATOM 249 CB CYS A 18 14.984 -9.576 -1.910 1.00 73.01 C ATOM 250 SG CYS A 18 16.584 -8.912 -2.470 1.00 71.41 S ATOM 0 H CYS A 18 14.724 -8.265 0.478 1.00 52.13 H new ATOM 0 HA CYS A 18 13.796 -7.828 -2.302 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.157 -10.260 -1.079 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.543 -10.160 -2.717 1.00 73.01 H new ATOM 255 N CYS A 19 11.860 -9.515 -2.067 1.00 63.21 N ATOM 256 CA CYS A 19 10.570 -10.149 -1.822 1.00 44.14 C ATOM 257 C CYS A 19 10.708 -11.291 -0.819 1.00 14.12 C ATOM 258 O CYS A 19 11.803 -11.779 -0.543 1.00 31.31 O ATOM 259 CB CYS A 19 9.979 -10.675 -3.132 1.00 3.51 C ATOM 260 SG CYS A 19 8.767 -9.556 -3.903 1.00 44.04 S ATOM 0 H CYS A 19 12.080 -9.374 -3.053 1.00 63.21 H new ATOM 0 HA CYS A 19 9.898 -9.399 -1.404 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.790 -10.856 -3.837 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.501 -11.636 -2.942 1.00 3.51 H new ATOM 265 N PRO A 20 9.569 -11.728 -0.260 1.00 65.15 N ATOM 266 CA PRO A 20 9.535 -12.818 0.720 1.00 40.34 C ATOM 267 C PRO A 20 9.863 -14.170 0.095 1.00 73.01 C ATOM 268 O PRO A 20 9.819 -14.327 -1.124 1.00 33.22 O ATOM 269 CB PRO A 20 8.090 -12.797 1.223 1.00 54.43 C ATOM 270 CG PRO A 20 7.309 -12.188 0.110 1.00 61.04 C ATOM 271 CD PRO A 20 8.227 -11.192 -0.542 1.00 23.22 C ATOM 0 HA PRO A 20 10.277 -12.682 1.507 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.736 -13.802 1.451 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.998 -12.211 2.138 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.988 -12.948 -0.603 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.409 -11.702 0.485 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.042 -11.116 -1.613 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.098 -10.193 -0.125 1.00 23.22 H new ATOM 279 N ASN A 21 10.190 -15.142 0.939 1.00 13.42 N ATOM 280 CA ASN A 21 10.525 -16.481 0.469 1.00 73.53 C ATOM 281 C ASN A 21 11.830 -16.470 -0.321 1.00 64.44 C ATOM 282 O ASN A 21 12.112 -17.392 -1.088 1.00 42.22 O ATOM 283 CB ASN A 21 9.395 -17.037 -0.399 1.00 30.11 C ATOM 284 CG ASN A 21 8.023 -16.652 0.121 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.346 -15.800 -0.453 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.608 -17.282 1.214 1.00 51.34 N ATOM 0 H ASN A 21 10.230 -15.028 1.952 1.00 13.42 H new ATOM 0 HA ASN A 21 10.654 -17.123 1.340 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.510 -16.670 -1.419 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.473 -18.123 -0.440 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.694 -17.066 1.611 1.00 51.34 H new ATOM 0 HD22 ASN A 21 8.204 -17.982 1.656 1.00 51.34 H new ATOM 293 N TYR A 22 12.623 -15.422 -0.128 1.00 12.41 N ATOM 294 CA TYR A 22 13.898 -15.289 -0.824 1.00 11.44 C ATOM 295 C TYR A 22 15.050 -15.174 0.169 1.00 73.44 C ATOM 296 O TYR A 22 14.855 -15.277 1.380 1.00 50.23 O ATOM 297 CB TYR A 22 13.876 -14.067 -1.742 1.00 14.02 C ATOM 298 CG TYR A 22 13.078 -14.274 -3.010 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.805 -13.736 -3.149 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.597 -15.009 -4.068 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.072 -13.924 -4.305 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.872 -15.202 -5.228 1.00 52.44 C ATOM 303 CZ TYR A 22 11.610 -14.658 -5.341 1.00 22.05 C ATOM 304 OH TYR A 22 10.884 -14.847 -6.495 1.00 65.51 O ATOM 0 H TYR A 22 12.406 -14.652 0.505 1.00 12.41 H new ATOM 0 HA TYR A 22 14.050 -16.184 -1.427 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.460 -13.220 -1.196 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.900 -13.804 -2.007 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.381 -13.161 -2.339 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.585 -15.437 -3.982 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.084 -13.499 -4.397 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.291 -15.776 -6.041 1.00 52.44 H new ATOM 0 HH TYR A 22 11.407 -15.385 -7.126 1.00 65.51 H new ATOM 314 N LYS A 23 16.252 -14.959 -0.354 1.00 21.22 N ATOM 315 CA LYS A 23 17.439 -14.827 0.483 1.00 43.42 C ATOM 316 C LYS A 23 18.493 -13.960 -0.198 1.00 72.43 C ATOM 317 O LYS A 23 18.658 -14.009 -1.418 1.00 20.52 O ATOM 318 CB LYS A 23 18.023 -16.206 0.797 1.00 11.31 C ATOM 319 CG LYS A 23 19.172 -16.169 1.789 1.00 33.23 C ATOM 320 CD LYS A 23 18.680 -15.918 3.204 1.00 41.41 C ATOM 321 CE LYS A 23 19.680 -16.412 4.238 1.00 31.43 C ATOM 322 NZ LYS A 23 19.319 -15.971 5.614 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.430 -14.872 -1.355 1.00 21.22 H new ATOM 0 HA LYS A 23 17.143 -14.344 1.414 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.233 -16.844 1.193 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.369 -16.664 -0.130 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.715 -17.114 1.754 1.00 33.23 H new ATOM 0 HG3 LYS A 23 19.875 -15.387 1.503 1.00 33.23 H new ATOM 0 HD2 LYS A 23 18.505 -14.851 3.346 1.00 41.41 H new ATOM 0 HD3 LYS A 23 17.724 -16.420 3.352 1.00 41.41 H new ATOM 0 HE2 LYS A 23 19.727 -17.501 4.206 1.00 31.43 H new ATOM 0 HE3 LYS A 23 20.674 -16.042 3.987 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 20.025 -16.328 6.289 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 19.299 -14.932 5.651 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 18.381 -16.345 5.864 1.00 23.23 H new ATOM 336 N CYS A 24 19.204 -13.168 0.596 1.00 63.23 N ATOM 337 CA CYS A 24 20.243 -12.290 0.069 1.00 2.45 C ATOM 338 C CYS A 24 21.627 -12.765 0.503 1.00 24.42 C ATOM 339 O CYS A 24 22.067 -12.492 1.621 1.00 51.04 O ATOM 340 CB CYS A 24 20.014 -10.853 0.542 1.00 55.41 C ATOM 341 SG CYS A 24 20.851 -9.595 -0.475 1.00 21.31 S ATOM 0 H CYS A 24 19.080 -13.115 1.607 1.00 63.23 H new ATOM 0 HA CYS A 24 20.192 -12.320 -1.019 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.943 -10.649 0.545 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.359 -10.761 1.572 1.00 55.41 H new ATOM 346 N SER A 25 22.309 -13.477 -0.388 1.00 31.33 N ATOM 347 CA SER A 25 23.642 -13.992 -0.097 1.00 72.03 C ATOM 348 C SER A 25 24.707 -12.941 -0.388 1.00 5.10 C ATOM 349 O SER A 25 24.698 -12.307 -1.443 1.00 73.33 O ATOM 350 CB SER A 25 23.915 -15.253 -0.919 1.00 0.41 C ATOM 351 OG SER A 25 24.102 -16.380 -0.080 1.00 20.10 O ATOM 0 H SER A 25 21.961 -13.711 -1.318 1.00 31.33 H new ATOM 0 HA SER A 25 23.684 -14.242 0.963 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.082 -15.436 -1.598 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.801 -15.104 -1.535 1.00 0.41 H new ATOM 0 HG SER A 25 24.273 -17.173 -0.630 1.00 20.10 H new ATOM 357 N SER A 26 25.625 -12.759 0.557 1.00 23.20 N ATOM 358 CA SER A 26 26.695 -11.781 0.405 1.00 12.01 C ATOM 359 C SER A 26 27.681 -12.217 -0.675 1.00 50.22 C ATOM 360 O SER A 26 28.389 -11.394 -1.256 1.00 13.35 O ATOM 361 CB SER A 26 27.430 -11.587 1.733 1.00 21.41 C ATOM 362 OG SER A 26 28.082 -12.780 2.134 1.00 74.42 O ATOM 0 H SER A 26 25.648 -13.276 1.436 1.00 23.20 H new ATOM 0 HA SER A 26 26.247 -10.834 0.103 1.00 12.01 H new ATOM 0 HB2 SER A 26 28.161 -10.785 1.634 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.722 -11.279 2.503 1.00 21.41 H new ATOM 0 HG SER A 26 28.546 -12.630 2.984 1.00 74.42 H new ATOM 368 N LYS A 27 27.720 -13.519 -0.941 1.00 53.10 N ATOM 369 CA LYS A 27 28.615 -14.067 -1.951 1.00 72.13 C ATOM 370 C LYS A 27 28.459 -13.328 -3.276 1.00 61.11 C ATOM 371 O LYS A 27 29.406 -12.723 -3.776 1.00 23.34 O ATOM 372 CB LYS A 27 28.340 -15.560 -2.152 1.00 21.54 C ATOM 373 CG LYS A 27 29.040 -16.449 -1.139 1.00 55.42 C ATOM 374 CD LYS A 27 28.503 -17.870 -1.179 1.00 31.24 C ATOM 375 CE LYS A 27 29.058 -18.642 -2.366 1.00 22.55 C ATOM 376 NZ LYS A 27 28.694 -20.085 -2.308 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.141 -14.214 -0.470 1.00 53.10 H new ATOM 0 HA LYS A 27 29.639 -13.937 -1.601 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.266 -15.734 -2.094 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.656 -15.847 -3.155 1.00 21.54 H new ATOM 0 HG2 LYS A 27 30.111 -16.458 -1.340 1.00 55.42 H new ATOM 0 HG3 LYS A 27 28.907 -16.037 -0.139 1.00 55.42 H new ATOM 0 HD2 LYS A 27 28.764 -18.385 -0.254 1.00 31.24 H new ATOM 0 HD3 LYS A 27 27.415 -17.847 -1.235 1.00 31.24 H new ATOM 0 HE2 LYS A 27 28.678 -18.208 -3.291 1.00 22.55 H new ATOM 0 HE3 LYS A 27 30.143 -18.542 -2.389 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 29.091 -20.577 -3.134 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 29.078 -20.505 -1.438 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 27.659 -20.182 -2.312 1.00 0.24 H new ATOM 390 N ASP A 28 27.256 -13.382 -3.839 1.00 21.34 N ATOM 391 CA ASP A 28 26.974 -12.716 -5.105 1.00 70.10 C ATOM 392 C ASP A 28 26.313 -11.361 -4.871 1.00 12.41 C ATOM 393 O ASP A 28 26.236 -10.531 -5.778 1.00 75.54 O ATOM 394 CB ASP A 28 26.075 -13.592 -5.979 1.00 63.45 C ATOM 395 CG ASP A 28 26.860 -14.386 -7.004 1.00 65.25 C ATOM 396 OD1 ASP A 28 26.775 -15.632 -6.981 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.558 -13.762 -7.830 1.00 40.51 O1- ATOM 0 H ASP A 28 26.461 -13.880 -3.438 1.00 21.34 H new ATOM 0 HA ASP A 28 27.921 -12.554 -5.620 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.514 -14.278 -5.345 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.347 -12.963 -6.491 1.00 63.45 H new ATOM 402 N LEU A 29 25.838 -11.144 -3.650 1.00 23.51 N ATOM 403 CA LEU A 29 25.181 -9.890 -3.296 1.00 34.44 C ATOM 404 C LEU A 29 23.898 -9.701 -4.098 1.00 22.52 C ATOM 405 O LEU A 29 23.610 -8.604 -4.577 1.00 72.13 O ATOM 406 CB LEU A 29 26.126 -8.711 -3.538 1.00 24.32 C ATOM 407 CG LEU A 29 27.546 -8.867 -2.993 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.505 -7.949 -3.735 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.579 -8.582 -1.499 1.00 33.24 C ATOM 0 H LEU A 29 25.895 -11.820 -2.888 1.00 23.51 H new ATOM 0 HA LEU A 29 24.923 -9.930 -2.238 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.188 -8.535 -4.612 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.684 -7.819 -3.094 1.00 24.32 H new ATOM 0 HG LEU A 29 27.865 -9.897 -3.152 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.511 -8.073 -3.334 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.503 -8.201 -4.795 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.189 -6.914 -3.608 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.598 -8.698 -1.129 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.240 -7.562 -1.316 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.923 -9.281 -0.981 1.00 33.24 H new ATOM 421 N TRP A 30 23.132 -10.776 -4.240 1.00 11.11 N ATOM 422 CA TRP A 30 21.878 -10.729 -4.984 1.00 2.03 C ATOM 423 C TRP A 30 20.783 -11.499 -4.255 1.00 15.11 C ATOM 424 O TRP A 30 20.978 -11.958 -3.128 1.00 12.24 O ATOM 425 CB TRP A 30 22.072 -11.300 -6.389 1.00 73.34 C ATOM 426 CG TRP A 30 22.549 -12.720 -6.392 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.702 -13.536 -5.306 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.939 -13.492 -7.533 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.163 -14.767 -5.705 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.315 -14.766 -7.066 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.004 -13.230 -8.904 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.751 -15.773 -7.924 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.436 -14.230 -9.753 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.805 -15.489 -9.261 1.00 3.11 C ATOM 0 H TRP A 30 23.357 -11.691 -3.850 1.00 11.11 H new ATOM 0 HA TRP A 30 21.571 -9.686 -5.063 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.128 -11.240 -6.931 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.790 -10.682 -6.929 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.491 -13.254 -4.285 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.360 -15.554 -5.087 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.721 -12.263 -9.293 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.036 -16.744 -7.547 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.490 -14.038 -10.814 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.139 -16.250 -9.951 1.00 3.11 H new ATOM 445 N CYS A 31 19.632 -11.637 -4.901 1.00 13.10 N ATOM 446 CA CYS A 31 18.504 -12.353 -4.315 1.00 53.23 C ATOM 447 C CYS A 31 18.408 -13.769 -4.876 1.00 60.33 C ATOM 448 O CYS A 31 18.626 -13.994 -6.066 1.00 73.22 O ATOM 449 CB CYS A 31 17.200 -11.598 -4.579 1.00 11.20 C ATOM 450 SG CYS A 31 17.292 -9.813 -4.231 1.00 42.54 S ATOM 0 H CYS A 31 19.454 -11.262 -5.833 1.00 13.10 H new ATOM 0 HA CYS A 31 18.666 -12.418 -3.239 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.915 -11.740 -5.621 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.409 -12.036 -3.970 1.00 11.20 H new ATOM 455 N LYS A 32 18.078 -14.721 -4.009 1.00 4.22 N ATOM 456 CA LYS A 32 17.950 -16.115 -4.416 1.00 23.14 C ATOM 457 C LYS A 32 16.705 -16.749 -3.803 1.00 33.41 C ATOM 458 O LYS A 32 16.276 -16.369 -2.714 1.00 61.31 O ATOM 459 CB LYS A 32 19.194 -16.906 -4.001 1.00 74.12 C ATOM 460 CG LYS A 32 20.479 -16.385 -4.620 1.00 1.31 C ATOM 461 CD LYS A 32 21.064 -17.380 -5.608 1.00 70.04 C ATOM 462 CE LYS A 32 21.538 -18.646 -4.910 1.00 65.31 C ATOM 463 NZ LYS A 32 21.186 -19.870 -5.681 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.894 -14.552 -3.020 1.00 4.22 H new ATOM 0 HA LYS A 32 17.854 -16.143 -5.501 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.286 -16.879 -2.915 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.062 -17.950 -4.284 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.283 -15.440 -5.127 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.206 -16.181 -3.834 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.314 -17.635 -6.356 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.899 -16.921 -6.137 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.618 -18.602 -4.772 1.00 65.31 H new ATOM 0 HE3 LYS A 32 21.092 -18.702 -3.917 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 21.526 -20.711 -5.172 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 20.153 -19.926 -5.791 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 21.632 -19.829 -6.620 1.00 5.14 H new ATOM 477 N TYR A 33 16.130 -17.716 -4.510 1.00 10.33 N ATOM 478 CA TYR A 33 14.934 -18.401 -4.036 1.00 32.45 C ATOM 479 C TYR A 33 15.292 -19.483 -3.021 1.00 51.00 C ATOM 480 O TYR A 33 16.171 -20.310 -3.262 1.00 43.42 O ATOM 481 CB TYR A 33 14.176 -19.020 -5.212 1.00 71.11 C ATOM 482 CG TYR A 33 14.914 -20.158 -5.877 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.831 -19.918 -6.894 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.696 -21.475 -5.489 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.507 -20.955 -7.505 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.370 -22.519 -6.094 1.00 14.11 C ATOM 487 CZ TYR A 33 16.275 -22.254 -7.102 1.00 34.23 C ATOM 488 OH TYR A 33 16.946 -23.290 -7.707 1.00 3.31 O ATOM 0 H TYR A 33 16.473 -18.043 -5.413 1.00 10.33 H new ATOM 0 HA TYR A 33 14.295 -17.666 -3.546 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.210 -19.381 -4.860 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.977 -18.246 -5.953 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.018 -18.903 -7.212 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.988 -21.686 -4.701 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.214 -20.750 -8.295 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.190 -23.536 -5.780 1.00 14.11 H new ATOM 0 HH TYR A 33 16.668 -24.139 -7.305 1.00 3.31 H new ATOM 498 N LYS A 34 14.603 -19.470 -1.886 1.00 1.23 N ATOM 499 CA LYS A 34 14.844 -20.449 -0.832 1.00 21.24 C ATOM 500 C LYS A 34 13.529 -20.989 -0.279 1.00 3.31 C ATOM 501 O LYS A 34 12.562 -20.245 -0.116 1.00 45.23 O ATOM 502 CB LYS A 34 15.666 -19.824 0.296 1.00 54.43 C ATOM 503 CG LYS A 34 17.163 -19.842 0.041 1.00 51.52 C ATOM 504 CD LYS A 34 17.728 -21.249 0.137 1.00 41.51 C ATOM 505 CE LYS A 34 19.156 -21.313 -0.382 1.00 24.22 C ATOM 506 NZ LYS A 34 19.208 -21.265 -1.870 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.872 -18.792 -1.672 1.00 1.23 H new ATOM 0 HA LYS A 34 15.404 -21.279 -1.264 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.343 -18.793 0.441 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.458 -20.357 1.224 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.369 -19.433 -0.948 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.664 -19.198 0.764 1.00 51.52 H new ATOM 0 HD2 LYS A 34 17.702 -21.583 1.174 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.101 -21.934 -0.434 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.729 -20.482 0.028 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.629 -22.230 -0.031 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.187 -21.413 -2.188 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 18.600 -22.011 -2.263 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 18.874 -20.337 -2.199 1.00 11.31 H new