USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 248 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 27 LYS NZ :NH3+ -142:sc= -2.73 (180deg=-5.27!) USER MOD Set 1.2: A 29 THR OG1 : rot -130:sc= -1.17 USER MOD Set 2.1: A 15 SER OG : rot 130:sc= 0.634 USER MOD Set 2.2: A 18 LYS NZ :NH3+ 151:sc= -0.662 (180deg=-0.205) USER MOD Set 2.3: A 19 LYS NZ :NH3+ -151:sc= -1.04! (180deg=-0.476) USER MOD Single : A 5 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.3) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= -0.0823 (180deg=-0.59) USER MOD Single : A 25 THR OG1 : rot 56:sc= 2.04 USER MOD Single : A 30 ASN : amide:sc= -0.131 K(o=-0.13,f=1.2) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.708 -5.014 7.985 1.00 1.00 N ATOM 20 CA VAL A 2 3.964 -3.609 8.442 1.00 1.00 C ATOM 21 C VAL A 2 5.430 -3.252 8.169 1.00 1.00 C ATOM 22 O VAL A 2 6.310 -3.838 8.767 1.00 1.00 O ATOM 23 CB VAL A 2 3.670 -3.497 9.963 1.00 1.00 C ATOM 24 CG1 VAL A 2 3.836 -2.040 10.461 1.00 1.00 C ATOM 25 CG2 VAL A 2 2.253 -4.010 10.284 1.00 1.00 C ATOM 0 HA VAL A 2 3.315 -2.920 7.901 1.00 1.00 H new ATOM 0 HB VAL A 2 4.395 -4.120 10.486 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.623 -1.994 11.529 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.858 -1.708 10.280 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.143 -1.391 9.925 1.00 1.00 H new ATOM 0 HG21 VAL A 2 2.068 -3.922 11.355 1.00 1.00 H new ATOM 0 HG22 VAL A 2 1.519 -3.416 9.739 1.00 1.00 H new ATOM 0 HG23 VAL A 2 2.168 -5.055 9.985 1.00 1.00 H new ATOM 35 N ILE A 3 5.650 -2.312 7.280 1.00 1.00 N ATOM 36 CA ILE A 3 7.063 -1.911 6.958 1.00 1.00 C ATOM 37 C ILE A 3 7.284 -0.399 6.890 1.00 1.00 C ATOM 38 O ILE A 3 6.364 0.384 6.794 1.00 1.00 O ATOM 39 CB ILE A 3 7.500 -2.554 5.593 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.735 -1.964 4.376 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.157 -4.035 5.674 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.339 -2.474 3.050 1.00 1.00 C ATOM 0 H ILE A 3 4.925 -1.809 6.768 1.00 1.00 H new ATOM 0 HA ILE A 3 7.673 -2.280 7.783 1.00 1.00 H new ATOM 0 HB ILE A 3 8.562 -2.358 5.445 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.683 -2.242 4.432 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.779 -0.875 4.406 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.444 -4.526 4.744 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.697 -4.489 6.505 1.00 1.00 H new ATOM 0 HG23 ILE A 3 6.085 -4.152 5.831 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.788 -2.048 2.212 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.385 -2.173 2.987 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.271 -3.561 3.014 1.00 1.00 H new ATOM 54 N GLY A 4 8.549 -0.067 6.942 1.00 1.00 N ATOM 55 CA GLY A 4 9.002 1.340 6.891 1.00 1.00 C ATOM 56 C GLY A 4 8.549 2.057 5.617 1.00 1.00 C ATOM 57 O GLY A 4 8.180 3.212 5.692 1.00 1.00 O ATOM 0 H GLY A 4 9.307 -0.745 7.021 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.618 1.874 7.760 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.090 1.370 6.954 1.00 1.00 H new ATOM 61 N GLN A 5 8.602 1.337 4.514 1.00 1.00 N ATOM 62 CA GLN A 5 8.204 1.860 3.159 1.00 1.00 C ATOM 63 C GLN A 5 7.457 3.200 3.165 1.00 1.00 C ATOM 64 O GLN A 5 6.240 3.228 3.220 1.00 1.00 O ATOM 65 CB GLN A 5 7.343 0.787 2.443 1.00 1.00 C ATOM 66 CG GLN A 5 6.845 1.218 1.033 1.00 1.00 C ATOM 67 CD GLN A 5 8.018 1.555 0.102 1.00 1.00 C ATOM 68 OE1 GLN A 5 8.712 2.539 0.274 1.00 1.00 O ATOM 69 NE2 GLN A 5 8.276 0.759 -0.893 1.00 1.00 N ATOM 0 H GLN A 5 8.918 0.367 4.499 1.00 1.00 H new ATOM 0 HA GLN A 5 9.136 2.059 2.629 1.00 1.00 H new ATOM 0 HB2 GLN A 5 7.926 -0.129 2.348 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.480 0.552 3.066 1.00 1.00 H new ATOM 0 HG2 GLN A 5 6.250 0.416 0.595 1.00 1.00 H new ATOM 0 HG3 GLN A 5 6.192 2.086 1.126 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.700 -0.069 -1.046 1.00 1.00 H new ATOM 0 HE22 GLN A 5 9.054 0.962 -1.520 1.00 1.00 H new ATOM 78 N ARG A 6 8.230 4.260 3.127 1.00 1.00 N ATOM 79 CA ARG A 6 7.660 5.645 3.119 1.00 1.00 C ATOM 80 C ARG A 6 6.417 5.716 2.238 1.00 1.00 C ATOM 81 O ARG A 6 6.470 5.392 1.068 1.00 1.00 O ATOM 82 CB ARG A 6 8.731 6.621 2.606 1.00 1.00 C ATOM 83 CG ARG A 6 9.814 6.743 3.686 1.00 1.00 C ATOM 84 CD ARG A 6 10.942 7.655 3.184 1.00 1.00 C ATOM 85 NE ARG A 6 11.976 7.739 4.258 1.00 1.00 N ATOM 86 CZ ARG A 6 13.191 7.317 4.032 1.00 1.00 C ATOM 87 NH1 ARG A 6 13.445 6.042 4.140 1.00 1.00 N ATOM 88 NH2 ARG A 6 14.110 8.182 3.704 1.00 1.00 N ATOM 0 H ARG A 6 9.249 4.222 3.101 1.00 1.00 H new ATOM 0 HA ARG A 6 7.366 5.917 4.133 1.00 1.00 H new ATOM 0 HB2 ARG A 6 9.162 6.258 1.673 1.00 1.00 H new ATOM 0 HB3 ARG A 6 8.290 7.595 2.396 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.384 7.149 4.602 1.00 1.00 H new ATOM 0 HG3 ARG A 6 10.211 5.758 3.930 1.00 1.00 H new ATOM 0 HD2 ARG A 6 11.376 7.256 2.267 1.00 1.00 H new ATOM 0 HD3 ARG A 6 10.555 8.646 2.948 1.00 1.00 H new ATOM 0 HE ARG A 6 11.733 8.127 5.170 1.00 1.00 H new ATOM 0 HH11 ARG A 6 12.701 5.394 4.397 1.00 1.00 H new ATOM 0 HH12 ARG A 6 14.388 5.693 3.967 1.00 1.00 H new ATOM 0 HH21 ARG A 6 13.875 9.172 3.627 1.00 1.00 H new ATOM 0 HH22 ARG A 6 15.064 7.869 3.524 1.00 1.00 H new ATOM 102 N CYS A 7 5.342 6.138 2.846 1.00 1.00 N ATOM 103 CA CYS A 7 4.058 6.246 2.110 1.00 1.00 C ATOM 104 C CYS A 7 3.615 7.674 1.791 1.00 1.00 C ATOM 105 O CYS A 7 4.025 8.631 2.416 1.00 1.00 O ATOM 106 CB CYS A 7 2.966 5.562 2.929 1.00 1.00 C ATOM 107 SG CYS A 7 1.282 5.906 2.366 1.00 1.00 S ATOM 0 H CYS A 7 5.302 6.413 3.827 1.00 1.00 H new ATOM 0 HA CYS A 7 4.221 5.763 1.147 1.00 1.00 H new ATOM 0 HB2 CYS A 7 3.131 4.485 2.904 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.059 5.875 3.969 1.00 1.00 H new ATOM 112 N TYR A 8 2.765 7.723 0.794 1.00 1.00 N ATOM 113 CA TYR A 8 2.174 8.990 0.283 1.00 1.00 C ATOM 114 C TYR A 8 0.653 8.813 0.372 1.00 1.00 C ATOM 115 O TYR A 8 -0.034 9.587 1.002 1.00 1.00 O ATOM 116 CB TYR A 8 2.620 9.160 -1.154 1.00 1.00 C ATOM 117 CG TYR A 8 2.495 10.617 -1.631 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.266 11.245 -1.716 1.00 1.00 C ATOM 119 CD2 TYR A 8 3.629 11.323 -1.989 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.172 12.550 -2.149 1.00 1.00 C ATOM 121 CE2 TYR A 8 3.535 12.629 -2.421 1.00 1.00 C ATOM 122 CZ TYR A 8 2.306 13.253 -2.506 1.00 1.00 C ATOM 123 OH TYR A 8 2.210 14.559 -2.938 1.00 1.00 O ATOM 0 H TYR A 8 2.446 6.893 0.294 1.00 1.00 H new ATOM 0 HA TYR A 8 2.483 9.870 0.847 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.656 8.835 -1.252 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.021 8.516 -1.798 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.371 10.707 -1.440 1.00 1.00 H new ATOM 0 HD2 TYR A 8 4.597 10.847 -1.930 1.00 1.00 H new ATOM 0 HE1 TYR A 8 0.205 13.026 -2.210 1.00 1.00 H new ATOM 0 HE2 TYR A 8 4.430 13.168 -2.695 1.00 1.00 H new ATOM 0 HH TYR A 8 3.104 14.901 -3.146 1.00 1.00 H new ATOM 133 N ARG A 9 0.213 7.768 -0.278 1.00 1.00 N ATOM 134 CA ARG A 9 -1.233 7.408 -0.325 1.00 1.00 C ATOM 135 C ARG A 9 -1.462 6.065 0.376 1.00 1.00 C ATOM 136 O ARG A 9 -0.561 5.252 0.441 1.00 1.00 O ATOM 137 CB ARG A 9 -1.733 7.247 -1.787 1.00 1.00 C ATOM 138 CG ARG A 9 -0.939 8.090 -2.811 1.00 1.00 C ATOM 139 CD ARG A 9 0.282 7.296 -3.311 1.00 1.00 C ATOM 140 NE ARG A 9 1.147 8.226 -4.100 1.00 1.00 N ATOM 141 CZ ARG A 9 1.456 7.944 -5.330 1.00 1.00 C ATOM 142 NH1 ARG A 9 2.513 7.210 -5.553 1.00 1.00 N ATOM 143 NH2 ARG A 9 0.705 8.400 -6.293 1.00 1.00 N ATOM 0 H ARG A 9 0.818 7.129 -0.795 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.777 8.214 0.168 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.671 6.196 -2.069 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.785 7.529 -1.835 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.580 8.355 -3.652 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.613 9.023 -2.352 1.00 1.00 H new ATOM 0 HD2 ARG A 9 0.837 6.881 -2.470 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -0.037 6.456 -3.928 1.00 1.00 H new ATOM 0 HE ARG A 9 1.495 9.084 -3.672 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.074 6.873 -4.771 1.00 1.00 H new ATOM 0 HH12 ARG A 9 2.778 6.974 -6.509 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -0.113 8.970 -6.076 1.00 1.00 H new ATOM 0 HH22 ARG A 9 0.935 8.187 -7.264 1.00 1.00 H new ATOM 157 N SER A 10 -2.663 5.899 0.871 1.00 1.00 N ATOM 158 CA SER A 10 -3.081 4.646 1.598 1.00 1.00 C ATOM 159 C SER A 10 -2.286 3.380 1.220 1.00 1.00 C ATOM 160 O SER A 10 -1.696 2.774 2.093 1.00 1.00 O ATOM 161 CB SER A 10 -4.581 4.378 1.346 1.00 1.00 C ATOM 162 OG SER A 10 -5.238 5.456 1.992 1.00 1.00 O ATOM 0 H SER A 10 -3.400 6.601 0.802 1.00 1.00 H new ATOM 0 HA SER A 10 -2.870 4.839 2.650 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.808 4.354 0.280 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.889 3.418 1.759 1.00 1.00 H new ATOM 0 HG SER A 10 -6.207 5.364 1.878 1.00 1.00 H new ATOM 168 N PRO A 11 -2.282 3.008 -0.036 1.00 1.00 N ATOM 169 CA PRO A 11 -1.437 1.886 -0.519 1.00 1.00 C ATOM 170 C PRO A 11 0.055 2.173 -0.342 1.00 1.00 C ATOM 171 O PRO A 11 0.593 1.874 0.700 1.00 1.00 O ATOM 172 CB PRO A 11 -1.872 1.711 -1.984 1.00 1.00 C ATOM 173 CG PRO A 11 -2.274 3.148 -2.389 1.00 1.00 C ATOM 174 CD PRO A 11 -3.068 3.593 -1.165 1.00 1.00 C ATOM 0 HA PRO A 11 -1.574 0.966 0.049 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.062 1.326 -2.604 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.705 1.015 -2.079 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.406 3.782 -2.569 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -2.875 3.166 -3.298 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.131 4.679 -1.095 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.090 3.215 -1.186 1.00 1.00 H new ATOM 182 N ASP A 12 0.656 2.748 -1.357 1.00 1.00 N ATOM 183 CA ASP A 12 2.118 3.106 -1.407 1.00 1.00 C ATOM 184 C ASP A 12 2.926 2.016 -0.665 1.00 1.00 C ATOM 185 O ASP A 12 3.919 2.245 -0.005 1.00 1.00 O ATOM 186 CB ASP A 12 2.272 4.500 -0.750 1.00 1.00 C ATOM 187 CG ASP A 12 3.556 5.201 -1.240 1.00 1.00 C ATOM 188 OD1 ASP A 12 4.627 4.664 -1.010 1.00 1.00 O ATOM 189 OD2 ASP A 12 3.388 6.256 -1.830 1.00 1.00 O ATOM 0 H ASP A 12 0.158 3.001 -2.211 1.00 1.00 H new ATOM 0 HA ASP A 12 2.498 3.152 -2.428 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.404 5.116 -0.986 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.302 4.394 0.334 1.00 1.00 H new ATOM 194 N CYS A 13 2.394 0.839 -0.849 1.00 1.00 N ATOM 195 CA CYS A 13 2.930 -0.415 -0.266 1.00 1.00 C ATOM 196 C CYS A 13 2.240 -1.672 -0.832 1.00 1.00 C ATOM 197 O CYS A 13 2.826 -2.734 -0.774 1.00 1.00 O ATOM 198 CB CYS A 13 2.730 -0.405 1.216 1.00 1.00 C ATOM 199 SG CYS A 13 3.488 -1.795 2.095 1.00 1.00 S ATOM 0 H CYS A 13 1.558 0.695 -1.416 1.00 1.00 H new ATOM 0 HA CYS A 13 3.988 -0.456 -0.525 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.135 0.524 1.617 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.660 -0.402 1.424 1.00 1.00 H new ATOM 204 N TYR A 14 1.035 -1.536 -1.344 1.00 1.00 N ATOM 205 CA TYR A 14 0.270 -2.688 -1.924 1.00 1.00 C ATOM 206 C TYR A 14 1.181 -3.633 -2.696 1.00 1.00 C ATOM 207 O TYR A 14 1.276 -4.793 -2.361 1.00 1.00 O ATOM 208 CB TYR A 14 -0.813 -2.129 -2.868 1.00 1.00 C ATOM 209 CG TYR A 14 -2.112 -1.671 -2.158 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.225 -1.515 -0.791 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.222 -1.413 -2.947 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.419 -1.113 -0.231 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.413 -1.012 -2.384 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.519 -0.859 -1.020 1.00 1.00 C ATOM 215 OH TYR A 14 -5.712 -0.458 -0.450 1.00 1.00 O ATOM 0 H TYR A 14 0.538 -0.646 -1.384 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.181 -3.255 -1.110 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.397 -1.284 -3.417 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.066 -2.893 -3.603 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.373 -1.709 -0.156 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.152 -1.528 -4.019 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.493 -0.996 0.840 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.267 -0.817 -3.015 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.381 -0.322 -1.153 1.00 1.00 H new ATOM 225 N SER A 15 1.810 -3.093 -3.700 1.00 1.00 N ATOM 226 CA SER A 15 2.748 -3.879 -4.557 1.00 1.00 C ATOM 227 C SER A 15 3.742 -4.704 -3.726 1.00 1.00 C ATOM 228 O SER A 15 4.037 -5.833 -4.063 1.00 1.00 O ATOM 229 CB SER A 15 3.493 -2.892 -5.472 1.00 1.00 C ATOM 230 OG SER A 15 4.358 -3.704 -6.251 1.00 1.00 O ATOM 0 H SER A 15 1.713 -2.115 -3.972 1.00 1.00 H new ATOM 0 HA SER A 15 2.176 -4.595 -5.147 1.00 1.00 H new ATOM 0 HB2 SER A 15 2.799 -2.335 -6.102 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.054 -2.160 -4.891 1.00 1.00 H new ATOM 0 HG SER A 15 4.252 -3.480 -7.199 1.00 1.00 H new ATOM 236 N ALA A 16 4.229 -4.112 -2.666 1.00 1.00 N ATOM 237 CA ALA A 16 5.204 -4.823 -1.783 1.00 1.00 C ATOM 238 C ALA A 16 4.502 -5.951 -1.024 1.00 1.00 C ATOM 239 O ALA A 16 4.922 -7.091 -1.085 1.00 1.00 O ATOM 240 CB ALA A 16 5.812 -3.815 -0.789 1.00 1.00 C ATOM 0 H ALA A 16 3.993 -3.164 -2.372 1.00 1.00 H new ATOM 0 HA ALA A 16 5.997 -5.257 -2.392 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.524 -4.327 -0.142 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.324 -3.025 -1.339 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.019 -3.379 -0.182 1.00 1.00 H new ATOM 246 N CYS A 17 3.446 -5.595 -0.335 1.00 1.00 N ATOM 247 CA CYS A 17 2.671 -6.610 0.443 1.00 1.00 C ATOM 248 C CYS A 17 2.256 -7.737 -0.505 1.00 1.00 C ATOM 249 O CYS A 17 2.158 -8.879 -0.111 1.00 1.00 O ATOM 250 CB CYS A 17 1.401 -5.995 1.068 1.00 1.00 C ATOM 251 SG CYS A 17 0.767 -6.904 2.503 1.00 1.00 S ATOM 0 H CYS A 17 3.087 -4.642 -0.278 1.00 1.00 H new ATOM 0 HA CYS A 17 3.303 -6.984 1.249 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.617 -4.969 1.367 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.621 -5.948 0.308 1.00 1.00 H new ATOM 256 N LYS A 18 2.014 -7.382 -1.743 1.00 1.00 N ATOM 257 CA LYS A 18 1.614 -8.382 -2.759 1.00 1.00 C ATOM 258 C LYS A 18 2.837 -9.283 -2.966 1.00 1.00 C ATOM 259 O LYS A 18 2.765 -10.492 -2.908 1.00 1.00 O ATOM 260 CB LYS A 18 1.246 -7.656 -4.054 1.00 1.00 C ATOM 261 CG LYS A 18 0.682 -8.659 -5.084 1.00 1.00 C ATOM 262 CD LYS A 18 0.315 -7.938 -6.407 1.00 1.00 C ATOM 263 CE LYS A 18 1.555 -7.284 -7.068 1.00 1.00 C ATOM 264 NZ LYS A 18 2.613 -8.301 -7.334 1.00 1.00 N ATOM 0 H LYS A 18 2.080 -6.425 -2.090 1.00 1.00 H new ATOM 0 HA LYS A 18 0.749 -8.970 -2.450 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.508 -6.881 -3.848 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.125 -7.158 -4.463 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.418 -9.438 -5.281 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.201 -9.150 -4.675 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.132 -8.652 -7.099 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.437 -7.174 -6.208 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.264 -6.803 -8.002 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.950 -6.504 -6.418 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.176 -8.009 -8.159 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 3.233 -8.382 -6.503 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 2.169 -9.222 -7.526 1.00 1.00 H new ATOM 278 N LYS A 19 3.939 -8.627 -3.200 1.00 1.00 N ATOM 279 CA LYS A 19 5.234 -9.340 -3.424 1.00 1.00 C ATOM 280 C LYS A 19 5.757 -9.985 -2.126 1.00 1.00 C ATOM 281 O LYS A 19 6.707 -10.742 -2.157 1.00 1.00 O ATOM 282 CB LYS A 19 6.236 -8.314 -3.988 1.00 1.00 C ATOM 283 CG LYS A 19 5.773 -7.947 -5.417 1.00 1.00 C ATOM 284 CD LYS A 19 6.593 -6.763 -5.962 1.00 1.00 C ATOM 285 CE LYS A 19 6.143 -6.464 -7.407 1.00 1.00 C ATOM 286 NZ LYS A 19 4.692 -6.125 -7.452 1.00 1.00 N ATOM 0 H LYS A 19 4.001 -7.610 -3.247 1.00 1.00 H new ATOM 0 HA LYS A 19 5.095 -10.158 -4.131 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.271 -7.426 -3.357 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.243 -8.732 -4.007 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.886 -8.809 -6.075 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.714 -7.690 -5.408 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.449 -5.884 -5.333 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.657 -7.000 -5.940 1.00 1.00 H new ATOM 0 HE2 LYS A 19 6.727 -5.636 -7.810 1.00 1.00 H new ATOM 0 HE3 LYS A 19 6.338 -7.330 -8.040 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 4.299 -6.402 -8.374 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 4.193 -6.635 -6.696 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 4.570 -5.101 -7.317 1.00 1.00 H new ATOM 300 N LEU A 20 5.114 -9.664 -1.027 1.00 1.00 N ATOM 301 CA LEU A 20 5.510 -10.218 0.302 1.00 1.00 C ATOM 302 C LEU A 20 4.723 -11.520 0.549 1.00 1.00 C ATOM 303 O LEU A 20 5.311 -12.572 0.710 1.00 1.00 O ATOM 304 CB LEU A 20 5.173 -9.154 1.380 1.00 1.00 C ATOM 305 CG LEU A 20 5.821 -9.383 2.778 1.00 1.00 C ATOM 306 CD1 LEU A 20 5.375 -10.705 3.442 1.00 1.00 C ATOM 307 CD2 LEU A 20 7.364 -9.350 2.678 1.00 1.00 C ATOM 0 H LEU A 20 4.316 -9.029 -0.998 1.00 1.00 H new ATOM 0 HA LEU A 20 6.575 -10.445 0.340 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.485 -8.177 1.011 1.00 1.00 H new ATOM 0 HB3 LEU A 20 4.091 -9.118 1.503 1.00 1.00 H new ATOM 0 HG LEU A 20 5.473 -8.566 3.411 1.00 1.00 H new ATOM 0 HD11 LEU A 20 5.861 -10.807 4.413 1.00 1.00 H new ATOM 0 HD12 LEU A 20 4.293 -10.698 3.576 1.00 1.00 H new ATOM 0 HD13 LEU A 20 5.656 -11.544 2.806 1.00 1.00 H new ATOM 0 HD21 LEU A 20 7.796 -9.512 3.665 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.702 -10.135 2.001 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.683 -8.380 2.297 1.00 1.00 H new ATOM 319 N VAL A 21 3.419 -11.397 0.565 1.00 1.00 N ATOM 320 CA VAL A 21 2.514 -12.572 0.798 1.00 1.00 C ATOM 321 C VAL A 21 1.705 -12.953 -0.446 1.00 1.00 C ATOM 322 O VAL A 21 1.525 -14.125 -0.713 1.00 1.00 O ATOM 323 CB VAL A 21 1.564 -12.229 1.998 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.750 -10.938 1.765 1.00 1.00 C ATOM 325 CG2 VAL A 21 0.601 -13.405 2.289 1.00 1.00 C ATOM 0 H VAL A 21 2.931 -10.513 0.423 1.00 1.00 H new ATOM 0 HA VAL A 21 3.128 -13.442 1.032 1.00 1.00 H new ATOM 0 HB VAL A 21 2.208 -12.060 2.861 1.00 1.00 H new ATOM 0 HG11 VAL A 21 0.110 -10.750 2.628 1.00 1.00 H new ATOM 0 HG12 VAL A 21 1.431 -10.098 1.629 1.00 1.00 H new ATOM 0 HG13 VAL A 21 0.133 -11.053 0.874 1.00 1.00 H new ATOM 0 HG21 VAL A 21 -0.049 -13.145 3.125 1.00 1.00 H new ATOM 0 HG22 VAL A 21 -0.006 -13.605 1.406 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.179 -14.294 2.541 1.00 1.00 H new ATOM 335 N GLY A 22 1.244 -11.967 -1.175 1.00 1.00 N ATOM 336 CA GLY A 22 0.445 -12.211 -2.412 1.00 1.00 C ATOM 337 C GLY A 22 -0.828 -11.379 -2.480 1.00 1.00 C ATOM 338 O GLY A 22 -1.690 -11.663 -3.291 1.00 1.00 O ATOM 0 H GLY A 22 1.393 -10.982 -0.958 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.061 -11.991 -3.284 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.183 -13.268 -2.465 1.00 1.00 H new ATOM 342 N LYS A 23 -0.919 -10.381 -1.632 1.00 1.00 N ATOM 343 CA LYS A 23 -2.128 -9.501 -1.618 1.00 1.00 C ATOM 344 C LYS A 23 -1.711 -8.027 -1.603 1.00 1.00 C ATOM 345 O LYS A 23 -0.916 -7.627 -0.773 1.00 1.00 O ATOM 346 CB LYS A 23 -2.994 -9.776 -0.365 1.00 1.00 C ATOM 347 CG LYS A 23 -3.478 -11.251 -0.313 1.00 1.00 C ATOM 348 CD LYS A 23 -2.419 -12.173 0.346 1.00 1.00 C ATOM 349 CE LYS A 23 -2.862 -13.638 0.228 1.00 1.00 C ATOM 350 NZ LYS A 23 -2.889 -14.053 -1.197 1.00 1.00 N ATOM 0 H LYS A 23 -0.204 -10.139 -0.947 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.706 -9.718 -2.516 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.418 -9.550 0.532 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.857 -9.110 -0.366 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.412 -11.309 0.247 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.689 -11.602 -1.323 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -1.452 -12.036 -0.138 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.292 -11.905 1.395 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.180 -14.278 0.788 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.851 -13.763 0.669 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.819 -15.089 -1.258 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.780 -13.740 -1.633 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.087 -13.621 -1.700 1.00 1.00 H new ATOM 364 N ALA A 24 -2.260 -7.289 -2.537 1.00 1.00 N ATOM 365 CA ALA A 24 -1.991 -5.818 -2.689 1.00 1.00 C ATOM 366 C ALA A 24 -2.678 -5.044 -1.550 1.00 1.00 C ATOM 367 O ALA A 24 -3.623 -4.309 -1.755 1.00 1.00 O ATOM 368 CB ALA A 24 -2.519 -5.390 -4.072 1.00 1.00 C ATOM 0 H ALA A 24 -2.911 -7.660 -3.230 1.00 1.00 H new ATOM 0 HA ALA A 24 -0.925 -5.600 -2.627 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.340 -4.325 -4.216 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.002 -5.953 -4.849 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.589 -5.589 -4.130 1.00 1.00 H new ATOM 374 N THR A 25 -2.160 -5.253 -0.372 1.00 1.00 N ATOM 375 CA THR A 25 -2.651 -4.635 0.863 1.00 1.00 C ATOM 376 C THR A 25 -1.618 -3.756 1.584 1.00 1.00 C ATOM 377 O THR A 25 -0.497 -3.590 1.147 1.00 1.00 O ATOM 378 CB THR A 25 -3.095 -5.808 1.704 1.00 1.00 C ATOM 379 OG1 THR A 25 -2.064 -6.788 1.610 1.00 1.00 O ATOM 380 CG2 THR A 25 -4.365 -6.477 1.163 1.00 1.00 C ATOM 0 H THR A 25 -1.363 -5.872 -0.223 1.00 1.00 H new ATOM 0 HA THR A 25 -3.455 -3.929 0.656 1.00 1.00 H new ATOM 0 HB THR A 25 -3.291 -5.449 2.714 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.211 -6.393 1.886 1.00 1.00 H new ATOM 0 HG21 THR A 25 -4.638 -7.313 1.806 1.00 1.00 H new ATOM 0 HG22 THR A 25 -5.179 -5.752 1.145 1.00 1.00 H new ATOM 0 HG23 THR A 25 -4.182 -6.842 0.152 1.00 1.00 H new ATOM 388 N GLY A 26 -2.069 -3.227 2.695 1.00 1.00 N ATOM 389 CA GLY A 26 -1.238 -2.342 3.566 1.00 1.00 C ATOM 390 C GLY A 26 -1.860 -0.967 3.725 1.00 1.00 C ATOM 391 O GLY A 26 -2.598 -0.510 2.876 1.00 1.00 O ATOM 0 H GLY A 26 -3.015 -3.379 3.045 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.120 -2.804 4.546 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.240 -2.243 3.138 1.00 1.00 H new ATOM 395 N LYS A 27 -1.529 -0.351 4.828 1.00 1.00 N ATOM 396 CA LYS A 27 -2.059 0.998 5.116 1.00 1.00 C ATOM 397 C LYS A 27 -0.883 1.970 5.242 1.00 1.00 C ATOM 398 O LYS A 27 0.257 1.573 5.346 1.00 1.00 O ATOM 399 CB LYS A 27 -2.874 0.911 6.426 1.00 1.00 C ATOM 400 CG LYS A 27 -3.650 2.226 6.686 1.00 1.00 C ATOM 401 CD LYS A 27 -4.611 2.100 7.897 1.00 1.00 C ATOM 402 CE LYS A 27 -3.840 1.956 9.227 1.00 1.00 C ATOM 403 NZ LYS A 27 -3.212 0.612 9.352 1.00 1.00 N ATOM 0 H LYS A 27 -0.909 -0.733 5.542 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.709 1.360 4.319 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.574 0.077 6.368 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.205 0.708 7.262 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.943 3.035 6.866 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.220 2.493 5.796 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.255 2.978 7.943 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.260 1.236 7.758 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.070 2.725 9.287 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.520 2.120 10.063 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -3.279 0.288 10.338 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.706 -0.061 8.732 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.212 0.669 9.074 1.00 1.00 H new ATOM 417 N CYS A 28 -1.248 3.224 5.232 1.00 1.00 N ATOM 418 CA CYS A 28 -0.285 4.355 5.338 1.00 1.00 C ATOM 419 C CYS A 28 -0.416 4.777 6.789 1.00 1.00 C ATOM 420 O CYS A 28 -1.217 5.601 7.189 1.00 1.00 O ATOM 421 CB CYS A 28 -0.742 5.400 4.383 1.00 1.00 C ATOM 422 SG CYS A 28 0.350 6.764 3.936 1.00 1.00 S ATOM 0 H CYS A 28 -2.220 3.521 5.151 1.00 1.00 H new ATOM 0 HA CYS A 28 0.754 4.134 5.095 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.020 4.893 3.459 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.652 5.837 4.794 1.00 1.00 H new ATOM 427 N THR A 29 0.434 4.130 7.502 1.00 1.00 N ATOM 428 CA THR A 29 0.551 4.303 8.981 1.00 1.00 C ATOM 429 C THR A 29 1.851 4.992 9.358 1.00 1.00 C ATOM 430 O THR A 29 2.935 4.476 9.167 1.00 1.00 O ATOM 431 CB THR A 29 0.508 2.950 9.627 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.663 2.337 9.122 1.00 1.00 O ATOM 433 CG2 THR A 29 0.334 3.018 11.146 1.00 1.00 C ATOM 0 H THR A 29 1.090 3.452 7.114 1.00 1.00 H new ATOM 0 HA THR A 29 -0.275 4.925 9.324 1.00 1.00 H new ATOM 0 HB THR A 29 1.440 2.426 9.418 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.191 1.977 9.865 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.310 2.008 11.555 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.168 3.567 11.584 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.600 3.527 11.383 1.00 1.00 H new ATOM 441 N ASN A 30 1.655 6.155 9.909 1.00 1.00 N ATOM 442 CA ASN A 30 2.767 7.042 10.369 1.00 1.00 C ATOM 443 C ASN A 30 3.753 7.234 9.201 1.00 1.00 C ATOM 444 O ASN A 30 4.957 7.262 9.361 1.00 1.00 O ATOM 445 CB ASN A 30 3.428 6.355 11.592 1.00 1.00 C ATOM 446 CG ASN A 30 4.259 7.351 12.406 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.230 7.920 11.948 1.00 1.00 O ATOM 448 ND2 ASN A 30 3.897 7.583 13.638 1.00 1.00 N ATOM 0 H ASN A 30 0.727 6.547 10.068 1.00 1.00 H new ATOM 0 HA ASN A 30 2.418 8.030 10.669 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.658 5.917 12.226 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.065 5.538 11.253 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.428 8.239 14.211 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.083 7.109 14.028 1.00 1.00 H new ATOM 455 N GLY A 31 3.157 7.360 8.042 1.00 1.00 N ATOM 456 CA GLY A 31 3.901 7.550 6.773 1.00 1.00 C ATOM 457 C GLY A 31 4.780 6.341 6.441 1.00 1.00 C ATOM 458 O GLY A 31 5.775 6.460 5.758 1.00 1.00 O ATOM 0 H GLY A 31 2.144 7.337 7.927 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.195 7.720 5.960 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.523 8.442 6.847 1.00 1.00 H new ATOM 462 N ARG A 32 4.371 5.217 6.957 1.00 1.00 N ATOM 463 CA ARG A 32 5.082 3.922 6.753 1.00 1.00 C ATOM 464 C ARG A 32 4.021 2.873 6.466 1.00 1.00 C ATOM 465 O ARG A 32 2.868 3.039 6.791 1.00 1.00 O ATOM 466 CB ARG A 32 5.811 3.516 8.006 1.00 1.00 C ATOM 467 CG ARG A 32 6.797 4.609 8.446 1.00 1.00 C ATOM 468 CD ARG A 32 7.189 4.323 9.885 1.00 1.00 C ATOM 469 NE ARG A 32 8.319 5.228 10.252 1.00 1.00 N ATOM 470 CZ ARG A 32 9.474 4.720 10.589 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.211 4.176 9.668 1.00 1.00 N ATOM 472 NH2 ARG A 32 9.848 4.779 11.837 1.00 1.00 N ATOM 0 H ARG A 32 3.536 5.140 7.538 1.00 1.00 H new ATOM 0 HA ARG A 32 5.802 4.018 5.940 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.093 3.326 8.804 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.349 2.584 7.833 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.677 4.612 7.803 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.338 5.594 8.363 1.00 1.00 H new ATOM 0 HD2 ARG A 32 6.340 4.487 10.549 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.486 3.280 9.998 1.00 1.00 H new ATOM 0 HE ARG A 32 8.189 6.240 10.239 1.00 1.00 H new ATOM 0 HH11 ARG A 32 9.884 4.151 8.702 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.116 3.774 9.911 1.00 1.00 H new ATOM 0 HH21 ARG A 32 9.242 5.216 12.531 1.00 1.00 H new ATOM 0 HH22 ARG A 32 10.747 4.388 12.119 1.00 1.00 H new ATOM 486 N CYS A 33 4.447 1.805 5.860 1.00 1.00 N ATOM 487 CA CYS A 33 3.484 0.714 5.536 1.00 1.00 C ATOM 488 C CYS A 33 3.017 -0.083 6.738 1.00 1.00 C ATOM 489 O CYS A 33 3.792 -0.386 7.624 1.00 1.00 O ATOM 490 CB CYS A 33 4.061 -0.315 4.627 1.00 1.00 C ATOM 491 SG CYS A 33 2.911 -1.563 4.012 1.00 1.00 S ATOM 0 H CYS A 33 5.412 1.637 5.575 1.00 1.00 H new ATOM 0 HA CYS A 33 2.660 1.265 5.082 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.506 0.193 3.772 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.870 -0.823 5.152 1.00 1.00 H new ATOM 496 N ASP A 34 1.755 -0.398 6.711 1.00 1.00 N ATOM 497 CA ASP A 34 1.156 -1.205 7.803 1.00 1.00 C ATOM 498 C ASP A 34 0.276 -2.278 7.149 1.00 1.00 C ATOM 499 O ASP A 34 -0.910 -2.089 7.001 1.00 1.00 O ATOM 500 CB ASP A 34 0.338 -0.297 8.706 1.00 1.00 C ATOM 501 CG ASP A 34 -0.209 -1.094 9.898 1.00 1.00 C ATOM 502 OD1 ASP A 34 0.576 -1.353 10.791 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.387 -1.402 9.851 1.00 1.00 O ATOM 0 H ASP A 34 1.107 -0.127 5.971 1.00 1.00 H new ATOM 0 HA ASP A 34 1.921 -1.682 8.416 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.956 0.527 9.062 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.486 0.142 8.143 1.00 1.00 H new ATOM 508 N CYS A 35 0.893 -3.372 6.765 1.00 1.00 N ATOM 509 CA CYS A 35 0.142 -4.494 6.109 1.00 1.00 C ATOM 510 C CYS A 35 0.245 -5.794 6.935 1.00 1.00 C ATOM 511 O CYS A 35 0.767 -5.708 8.028 1.00 1.00 O ATOM 512 CB CYS A 35 0.717 -4.697 4.684 1.00 1.00 C ATOM 513 SG CYS A 35 -0.352 -5.576 3.525 1.00 1.00 S ATOM 514 OXT CYS A 35 -0.202 -6.809 6.429 1.00 1.00 O ATOM 0 H CYS A 35 1.893 -3.537 6.879 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.916 -4.239 6.049 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.950 -3.719 4.264 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.658 -5.241 4.766 1.00 1.00 H new