USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 225 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 26 ASN : amide:sc= -1.05 K(o=-1,f=-2.6) USER MOD Set 1.2: A 27 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0476) USER MOD Set 2.1: A 7 LYS NZ :NH3+ -113:sc= 1.3 (180deg=0.106) USER MOD Set 2.2: A 10 TYR OH : rot -94:sc= 0.769 USER MOD Single : A 2 SER OG : rot 26:sc= 0.368 USER MOD Single : A 4 THR OG1 : rot 91:sc= 0.0183 USER MOD Single : A 6 SER OG : rot 84:sc= 0.842 USER MOD Single : A 15 LYS NZ :NH3+ -137:sc= -3.05 (180deg=-5.62!) USER MOD Single : A 16 GLN : amide:sc= -0.45 X(o=-0.45,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.58 F(o=-5.2!,f=-0.58) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= -0.019 (180deg=-0.186) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0067 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.837 -0.985 -2.340 1.00 1.00 N ATOM 20 CA SER A 2 4.600 -2.243 -2.636 1.00 1.00 C ATOM 21 C SER A 2 6.112 -2.063 -2.560 1.00 1.00 C ATOM 22 O SER A 2 6.669 -1.197 -3.207 1.00 1.00 O ATOM 23 CB SER A 2 4.192 -2.738 -4.040 1.00 1.00 C ATOM 24 OG SER A 2 4.487 -1.655 -4.911 1.00 1.00 O ATOM 0 HA SER A 2 4.347 -2.977 -1.871 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.748 -3.633 -4.320 1.00 1.00 H new ATOM 0 HB3 SER A 2 3.134 -2.996 -4.075 1.00 1.00 H new ATOM 0 HG SER A 2 5.201 -1.108 -4.522 1.00 1.00 H new ATOM 30 N CYS A 3 6.719 -2.902 -1.760 1.00 1.00 N ATOM 31 CA CYS A 3 8.211 -2.839 -1.587 1.00 1.00 C ATOM 32 C CYS A 3 8.819 -4.190 -1.986 1.00 1.00 C ATOM 33 O CYS A 3 8.111 -5.045 -2.483 1.00 1.00 O ATOM 34 CB CYS A 3 8.480 -2.501 -0.124 1.00 1.00 C ATOM 35 SG CYS A 3 7.654 -3.606 1.018 1.00 1.00 S ATOM 0 H CYS A 3 6.251 -3.628 -1.218 1.00 1.00 H new ATOM 0 HA CYS A 3 8.667 -2.078 -2.221 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.554 -2.536 0.059 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.157 -1.479 0.072 1.00 1.00 H new ATOM 40 N THR A 4 10.100 -4.354 -1.769 1.00 1.00 N ATOM 41 CA THR A 4 10.766 -5.647 -2.134 1.00 1.00 C ATOM 42 C THR A 4 11.360 -6.332 -0.897 1.00 1.00 C ATOM 43 O THR A 4 11.185 -7.519 -0.705 1.00 1.00 O ATOM 44 CB THR A 4 11.877 -5.346 -3.160 1.00 1.00 C ATOM 45 OG1 THR A 4 11.207 -4.688 -4.229 1.00 1.00 O ATOM 46 CG2 THR A 4 12.446 -6.642 -3.779 1.00 1.00 C ATOM 0 H THR A 4 10.714 -3.652 -1.356 1.00 1.00 H new ATOM 0 HA THR A 4 10.028 -6.326 -2.561 1.00 1.00 H new ATOM 0 HB THR A 4 12.682 -4.787 -2.684 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.225 -3.720 -4.080 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.226 -6.390 -4.497 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.866 -7.268 -2.991 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.648 -7.184 -4.286 1.00 1.00 H new ATOM 54 N GLY A 5 12.041 -5.549 -0.104 1.00 1.00 N ATOM 55 CA GLY A 5 12.678 -6.074 1.127 1.00 1.00 C ATOM 56 C GLY A 5 12.651 -5.041 2.257 1.00 1.00 C ATOM 57 O GLY A 5 12.111 -3.960 2.115 1.00 1.00 O ATOM 0 H GLY A 5 12.182 -4.552 -0.265 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.162 -6.979 1.447 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.709 -6.354 0.913 1.00 1.00 H new ATOM 61 N SER A 6 13.244 -5.424 3.359 1.00 1.00 N ATOM 62 CA SER A 6 13.310 -4.529 4.555 1.00 1.00 C ATOM 63 C SER A 6 13.941 -3.204 4.093 1.00 1.00 C ATOM 64 O SER A 6 13.369 -2.146 4.269 1.00 1.00 O ATOM 65 CB SER A 6 14.171 -5.221 5.627 1.00 1.00 C ATOM 66 OG SER A 6 14.209 -4.320 6.724 1.00 1.00 O ATOM 0 H SER A 6 13.692 -6.332 3.483 1.00 1.00 H new ATOM 0 HA SER A 6 12.328 -4.331 4.984 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.739 -6.178 5.920 1.00 1.00 H new ATOM 0 HB3 SER A 6 15.174 -5.426 5.253 1.00 1.00 H new ATOM 0 HG SER A 6 13.413 -4.449 7.281 1.00 1.00 H new ATOM 72 N LYS A 7 15.107 -3.329 3.509 1.00 1.00 N ATOM 73 CA LYS A 7 15.883 -2.158 2.985 1.00 1.00 C ATOM 74 C LYS A 7 14.997 -1.279 2.079 1.00 1.00 C ATOM 75 O LYS A 7 15.147 -0.073 2.032 1.00 1.00 O ATOM 76 CB LYS A 7 17.090 -2.664 2.175 1.00 1.00 C ATOM 77 CG LYS A 7 17.943 -3.733 2.924 1.00 1.00 C ATOM 78 CD LYS A 7 18.541 -3.242 4.273 1.00 1.00 C ATOM 79 CE LYS A 7 17.545 -3.416 5.444 1.00 1.00 C ATOM 80 NZ LYS A 7 18.236 -3.120 6.730 1.00 1.00 N ATOM 0 H LYS A 7 15.570 -4.227 3.369 1.00 1.00 H new ATOM 0 HA LYS A 7 16.224 -1.561 3.831 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.734 -3.088 1.236 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.727 -1.817 1.921 1.00 1.00 H new ATOM 0 HG2 LYS A 7 17.323 -4.609 3.112 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.757 -4.052 2.274 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.454 -3.796 4.488 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.819 -2.192 4.186 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.694 -2.748 5.314 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.153 -4.433 5.455 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 18.310 -3.991 7.293 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 19.189 -2.752 6.535 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.692 -2.410 7.261 1.00 1.00 H new ATOM 94 N ASP A 8 14.098 -1.923 1.379 1.00 1.00 N ATOM 95 CA ASP A 8 13.167 -1.196 0.459 1.00 1.00 C ATOM 96 C ASP A 8 12.221 -0.376 1.344 1.00 1.00 C ATOM 97 O ASP A 8 11.985 0.774 1.099 1.00 1.00 O ATOM 98 CB ASP A 8 12.377 -2.227 -0.350 1.00 1.00 C ATOM 99 CG ASP A 8 11.627 -1.576 -1.530 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.837 -0.684 -1.270 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.887 -2.017 -2.638 1.00 1.00 O ATOM 0 H ASP A 8 13.967 -2.934 1.405 1.00 1.00 H new ATOM 0 HA ASP A 8 13.701 -0.544 -0.233 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.057 -2.991 -0.728 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.663 -2.730 0.301 1.00 1.00 H new ATOM 106 N CYS A 9 11.721 -1.043 2.354 1.00 1.00 N ATOM 107 CA CYS A 9 10.775 -0.402 3.327 1.00 1.00 C ATOM 108 C CYS A 9 11.470 0.628 4.234 1.00 1.00 C ATOM 109 O CYS A 9 10.802 1.402 4.899 1.00 1.00 O ATOM 110 CB CYS A 9 10.144 -1.531 4.152 1.00 1.00 C ATOM 111 SG CYS A 9 8.884 -1.127 5.390 1.00 1.00 S ATOM 0 H CYS A 9 11.930 -2.022 2.551 1.00 1.00 H new ATOM 0 HA CYS A 9 10.014 0.158 2.783 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.701 -2.240 3.452 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.952 -2.053 4.665 1.00 1.00 H new ATOM 116 N TYR A 10 12.782 0.632 4.232 1.00 1.00 N ATOM 117 CA TYR A 10 13.580 1.601 5.066 1.00 1.00 C ATOM 118 C TYR A 10 13.481 3.036 4.531 1.00 1.00 C ATOM 119 O TYR A 10 13.521 3.979 5.298 1.00 1.00 O ATOM 120 CB TYR A 10 15.045 1.179 5.067 1.00 1.00 C ATOM 121 CG TYR A 10 15.359 0.240 6.253 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.479 -0.729 6.667 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.556 0.382 6.931 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.794 -1.548 7.727 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.867 -0.423 7.994 1.00 1.00 C ATOM 126 CZ TYR A 10 15.986 -1.402 8.400 1.00 1.00 C ATOM 127 OH TYR A 10 16.294 -2.223 9.462 1.00 1.00 O ATOM 0 H TYR A 10 13.350 -0.008 3.677 1.00 1.00 H new ATOM 0 HA TYR A 10 13.169 1.584 6.075 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.281 0.675 4.130 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.680 2.063 5.123 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.534 -0.849 6.158 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.257 1.141 6.617 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.098 -2.314 8.035 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.804 -0.291 8.515 1.00 1.00 H new ATOM 0 HH TYR A 10 16.032 -1.787 10.299 1.00 1.00 H new ATOM 137 N ALA A 11 13.363 3.157 3.236 1.00 1.00 N ATOM 138 CA ALA A 11 13.258 4.511 2.604 1.00 1.00 C ATOM 139 C ALA A 11 11.910 5.208 2.940 1.00 1.00 C ATOM 140 O ALA A 11 11.926 6.368 3.310 1.00 1.00 O ATOM 141 CB ALA A 11 13.412 4.351 1.078 1.00 1.00 C ATOM 0 H ALA A 11 13.334 2.374 2.583 1.00 1.00 H new ATOM 0 HA ALA A 11 14.049 5.146 3.003 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.338 5.328 0.600 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.384 3.910 0.855 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.623 3.701 0.699 1.00 1.00 H new ATOM 147 N PRO A 12 10.787 4.520 2.822 1.00 1.00 N ATOM 148 CA PRO A 12 9.455 5.087 3.159 1.00 1.00 C ATOM 149 C PRO A 12 9.489 5.187 4.678 1.00 1.00 C ATOM 150 O PRO A 12 9.097 6.198 5.212 1.00 1.00 O ATOM 151 CB PRO A 12 8.448 4.083 2.602 1.00 1.00 C ATOM 152 CG PRO A 12 9.195 2.764 2.797 1.00 1.00 C ATOM 153 CD PRO A 12 10.645 3.113 2.381 1.00 1.00 C ATOM 0 HA PRO A 12 9.195 6.064 2.751 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.504 4.104 3.146 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.216 4.272 1.554 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.144 2.422 3.831 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.778 1.970 2.177 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.372 2.462 2.867 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.793 3.010 1.306 1.00 1.00 H new ATOM 161 N CYS A 13 9.939 4.130 5.317 1.00 1.00 N ATOM 162 CA CYS A 13 10.039 4.119 6.830 1.00 1.00 C ATOM 163 C CYS A 13 10.601 5.451 7.347 1.00 1.00 C ATOM 164 O CYS A 13 10.022 6.159 8.152 1.00 1.00 O ATOM 165 CB CYS A 13 10.972 2.998 7.240 1.00 1.00 C ATOM 166 SG CYS A 13 11.891 3.039 8.797 1.00 1.00 S ATOM 0 H CYS A 13 10.244 3.269 4.862 1.00 1.00 H new ATOM 0 HA CYS A 13 9.045 3.973 7.254 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.380 2.083 7.248 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.708 2.894 6.443 1.00 1.00 H new ATOM 171 N ARG A 14 11.761 5.691 6.804 1.00 1.00 N ATOM 172 CA ARG A 14 12.566 6.911 7.099 1.00 1.00 C ATOM 173 C ARG A 14 11.791 8.189 6.770 1.00 1.00 C ATOM 174 O ARG A 14 11.556 9.013 7.636 1.00 1.00 O ATOM 175 CB ARG A 14 13.847 6.829 6.285 1.00 1.00 C ATOM 176 CG ARG A 14 14.746 7.990 6.508 1.00 1.00 C ATOM 177 CD ARG A 14 16.057 7.815 5.724 1.00 1.00 C ATOM 178 NE ARG A 14 16.912 9.010 5.990 1.00 1.00 N ATOM 179 CZ ARG A 14 18.083 8.864 6.552 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.149 8.771 7.850 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.145 8.821 5.794 1.00 1.00 N ATOM 0 H ARG A 14 12.204 5.061 6.136 1.00 1.00 H new ATOM 0 HA ARG A 14 12.794 6.953 8.164 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.376 5.911 6.541 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.596 6.768 5.226 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.248 8.908 6.195 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.962 8.091 7.572 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.568 6.903 6.033 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.854 7.720 4.657 1.00 1.00 H new ATOM 0 HE ARG A 14 16.582 9.940 5.733 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.296 8.813 8.408 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.053 8.657 8.308 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.052 8.901 4.781 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.067 8.708 6.214 1.00 1.00 H new ATOM 195 N LYS A 15 11.417 8.299 5.522 1.00 1.00 N ATOM 196 CA LYS A 15 10.652 9.490 5.035 1.00 1.00 C ATOM 197 C LYS A 15 9.384 9.767 5.869 1.00 1.00 C ATOM 198 O LYS A 15 9.028 10.902 6.121 1.00 1.00 O ATOM 199 CB LYS A 15 10.275 9.245 3.555 1.00 1.00 C ATOM 200 CG LYS A 15 9.606 10.517 2.963 1.00 1.00 C ATOM 201 CD LYS A 15 9.353 10.395 1.432 1.00 1.00 C ATOM 202 CE LYS A 15 8.287 9.331 1.090 1.00 1.00 C ATOM 203 NZ LYS A 15 8.814 7.951 1.288 1.00 1.00 N ATOM 0 H LYS A 15 11.613 7.601 4.805 1.00 1.00 H new ATOM 0 HA LYS A 15 11.284 10.372 5.139 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.166 8.991 2.981 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.595 8.397 3.479 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.659 10.697 3.472 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.241 11.382 3.156 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.035 11.362 1.042 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.288 10.142 0.932 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.408 9.480 1.717 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.966 9.455 0.056 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.519 7.349 0.493 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.853 7.979 1.334 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.439 7.560 2.176 1.00 1.00 H new ATOM 217 N GLN A 16 8.758 8.694 6.266 1.00 1.00 N ATOM 218 CA GLN A 16 7.507 8.740 7.078 1.00 1.00 C ATOM 219 C GLN A 16 7.737 9.215 8.509 1.00 1.00 C ATOM 220 O GLN A 16 7.322 10.287 8.905 1.00 1.00 O ATOM 221 CB GLN A 16 6.881 7.320 7.107 1.00 1.00 C ATOM 222 CG GLN A 16 5.514 7.335 7.825 1.00 1.00 C ATOM 223 CD GLN A 16 4.979 5.898 7.897 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.699 5.268 6.895 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.830 5.342 9.069 1.00 1.00 N ATOM 0 H GLN A 16 9.076 7.749 6.052 1.00 1.00 H new ATOM 0 HA GLN A 16 6.840 9.462 6.608 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.757 6.952 6.089 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.556 6.631 7.615 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.619 7.750 8.828 1.00 1.00 H new ATOM 0 HG3 GLN A 16 4.812 7.973 7.288 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.063 5.864 9.914 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.481 4.386 9.139 1.00 1.00 H new ATOM 234 N THR A 17 8.410 8.353 9.222 1.00 1.00 N ATOM 235 CA THR A 17 8.753 8.564 10.640 1.00 1.00 C ATOM 236 C THR A 17 10.231 8.363 10.987 1.00 1.00 C ATOM 237 O THR A 17 10.841 9.229 11.584 1.00 1.00 O ATOM 238 CB THR A 17 7.819 7.599 11.433 1.00 1.00 C ATOM 239 OG1 THR A 17 8.343 7.495 12.750 1.00 1.00 O ATOM 240 CG2 THR A 17 7.821 6.161 10.833 1.00 1.00 C ATOM 0 H THR A 17 8.749 7.467 8.848 1.00 1.00 H new ATOM 0 HA THR A 17 8.597 9.610 10.906 1.00 1.00 H new ATOM 0 HB THR A 17 6.804 7.994 11.398 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.778 6.895 13.280 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.157 5.523 11.416 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.475 6.197 9.800 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.832 5.756 10.862 1.00 1.00 H new ATOM 248 N GLY A 18 10.756 7.226 10.601 1.00 1.00 N ATOM 249 CA GLY A 18 12.185 6.906 10.889 1.00 1.00 C ATOM 250 C GLY A 18 12.150 5.740 11.873 1.00 1.00 C ATOM 251 O GLY A 18 12.475 5.888 13.035 1.00 1.00 O ATOM 0 H GLY A 18 10.249 6.500 10.094 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.718 6.635 9.978 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.701 7.765 11.317 1.00 1.00 H new ATOM 255 N CYS A 19 11.755 4.612 11.346 1.00 1.00 N ATOM 256 CA CYS A 19 11.656 3.364 12.157 1.00 1.00 C ATOM 257 C CYS A 19 13.043 2.673 12.184 1.00 1.00 C ATOM 258 O CYS A 19 13.910 3.042 11.415 1.00 1.00 O ATOM 259 CB CYS A 19 10.606 2.462 11.494 1.00 1.00 C ATOM 260 SG CYS A 19 11.151 1.596 9.999 1.00 1.00 S ATOM 0 H CYS A 19 11.491 4.501 10.367 1.00 1.00 H new ATOM 0 HA CYS A 19 11.359 3.575 13.184 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.278 1.721 12.223 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.737 3.070 11.244 1.00 1.00 H new ATOM 265 N PRO A 20 13.225 1.701 13.052 1.00 1.00 N ATOM 266 CA PRO A 20 14.519 0.987 13.215 1.00 1.00 C ATOM 267 C PRO A 20 14.567 -0.316 12.424 1.00 1.00 C ATOM 268 O PRO A 20 15.387 -0.479 11.540 1.00 1.00 O ATOM 269 CB PRO A 20 14.597 0.821 14.726 1.00 1.00 C ATOM 270 CG PRO A 20 13.106 0.636 15.180 1.00 1.00 C ATOM 271 CD PRO A 20 12.219 1.183 14.021 1.00 1.00 C ATOM 0 HA PRO A 20 15.383 1.517 12.815 1.00 1.00 H new ATOM 0 HB2 PRO A 20 15.205 -0.041 14.999 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.050 1.693 15.198 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.887 -0.414 15.374 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.912 1.178 16.106 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.600 0.401 13.582 1.00 1.00 H new ATOM 0 HD3 PRO A 20 11.545 1.968 14.363 1.00 1.00 H new ATOM 279 N ASN A 21 13.675 -1.210 12.771 1.00 1.00 N ATOM 280 CA ASN A 21 13.561 -2.539 12.131 1.00 1.00 C ATOM 281 C ASN A 21 12.219 -2.648 11.395 1.00 1.00 C ATOM 282 O ASN A 21 11.177 -2.842 11.996 1.00 1.00 O ATOM 283 CB ASN A 21 13.700 -3.643 13.230 1.00 1.00 C ATOM 284 CG ASN A 21 12.737 -3.485 14.431 1.00 1.00 C ATOM 285 OD1 ASN A 21 11.920 -2.473 14.521 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 12.729 -4.312 15.321 1.00 1.00 N flip ATOM 0 H ASN A 21 12.991 -1.054 13.511 1.00 1.00 H new ATOM 0 HA ASN A 21 14.355 -2.675 11.397 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.530 -4.617 12.771 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.725 -3.640 13.601 1.00 1.00 H new ATOM 0 HD21 ASN A 21 13.357 -5.114 15.277 1.00 1.00 H new ATOM 0 HD22 ASN A 21 12.094 -4.204 16.112 1.00 1.00 H new ATOM 293 N ALA A 22 12.297 -2.513 10.098 1.00 1.00 N ATOM 294 CA ALA A 22 11.075 -2.591 9.240 1.00 1.00 C ATOM 295 C ALA A 22 10.981 -3.932 8.508 1.00 1.00 C ATOM 296 O ALA A 22 11.955 -4.646 8.358 1.00 1.00 O ATOM 297 CB ALA A 22 11.126 -1.453 8.220 1.00 1.00 C ATOM 0 H ALA A 22 13.166 -2.350 9.589 1.00 1.00 H new ATOM 0 HA ALA A 22 10.195 -2.502 9.877 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.241 -1.494 7.585 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.153 -0.497 8.743 1.00 1.00 H new ATOM 0 HB3 ALA A 22 12.020 -1.556 7.605 1.00 1.00 H new ATOM 303 N LYS A 23 9.777 -4.205 8.075 1.00 1.00 N ATOM 304 CA LYS A 23 9.461 -5.462 7.329 1.00 1.00 C ATOM 305 C LYS A 23 8.838 -5.026 6.000 1.00 1.00 C ATOM 306 O LYS A 23 8.406 -3.897 5.872 1.00 1.00 O ATOM 307 CB LYS A 23 8.484 -6.290 8.200 1.00 1.00 C ATOM 308 CG LYS A 23 8.064 -7.625 7.520 1.00 1.00 C ATOM 309 CD LYS A 23 9.280 -8.537 7.193 1.00 1.00 C ATOM 310 CE LYS A 23 10.072 -8.910 8.467 1.00 1.00 C ATOM 311 NZ LYS A 23 9.195 -9.623 9.437 1.00 1.00 N ATOM 0 H LYS A 23 8.975 -3.590 8.212 1.00 1.00 H new ATOM 0 HA LYS A 23 10.332 -6.085 7.125 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.953 -6.507 9.160 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.594 -5.696 8.407 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.377 -8.162 8.175 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.521 -7.405 6.600 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.932 -9.446 6.701 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.939 -8.027 6.491 1.00 1.00 H new ATOM 0 HE2 LYS A 23 10.921 -9.541 8.203 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.476 -8.009 8.928 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 9.777 -10.028 10.198 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 8.511 -8.954 9.843 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 8.685 -10.386 8.948 1.00 1.00 H new ATOM 325 N CYS A 24 8.808 -5.922 5.046 1.00 1.00 N ATOM 326 CA CYS A 24 8.218 -5.573 3.714 1.00 1.00 C ATOM 327 C CYS A 24 7.292 -6.605 3.053 1.00 1.00 C ATOM 328 O CYS A 24 7.425 -7.797 3.258 1.00 1.00 O ATOM 329 CB CYS A 24 9.364 -5.283 2.753 1.00 1.00 C ATOM 330 SG CYS A 24 8.864 -5.218 1.019 1.00 1.00 S ATOM 0 H CYS A 24 9.164 -6.874 5.129 1.00 1.00 H new ATOM 0 HA CYS A 24 7.570 -4.721 3.919 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.822 -4.332 3.025 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.129 -6.051 2.872 1.00 1.00 H new ATOM 335 N ILE A 25 6.377 -6.072 2.276 1.00 1.00 N ATOM 336 CA ILE A 25 5.384 -6.873 1.518 1.00 1.00 C ATOM 337 C ILE A 25 5.438 -6.368 0.054 1.00 1.00 C ATOM 338 O ILE A 25 5.659 -5.190 -0.170 1.00 1.00 O ATOM 339 CB ILE A 25 3.985 -6.638 2.130 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.038 -6.851 3.672 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.009 -7.657 1.514 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.831 -6.176 4.317 1.00 1.00 C ATOM 0 H ILE A 25 6.282 -5.066 2.137 1.00 1.00 H new ATOM 0 HA ILE A 25 5.596 -7.942 1.558 1.00 1.00 H new ATOM 0 HB ILE A 25 3.658 -5.619 1.922 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.040 -7.916 3.904 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.961 -6.435 4.076 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.014 -7.508 1.934 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.972 -7.518 0.434 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.349 -8.668 1.738 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.865 -6.323 5.396 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.850 -5.109 4.096 1.00 1.00 H new ATOM 0 HD13 ILE A 25 1.915 -6.613 3.920 1.00 1.00 H new ATOM 354 N ASN A 26 5.209 -7.245 -0.883 1.00 1.00 N ATOM 355 CA ASN A 26 5.251 -6.810 -2.320 1.00 1.00 C ATOM 356 C ASN A 26 3.968 -6.059 -2.736 1.00 1.00 C ATOM 357 O ASN A 26 3.632 -5.944 -3.899 1.00 1.00 O ATOM 358 CB ASN A 26 5.476 -8.079 -3.183 1.00 1.00 C ATOM 359 CG ASN A 26 4.282 -9.035 -3.094 1.00 1.00 C ATOM 360 OD1 ASN A 26 3.312 -8.895 -3.812 1.00 1.00 O ATOM 361 ND2 ASN A 26 4.310 -10.011 -2.232 1.00 1.00 N ATOM 0 H ASN A 26 4.997 -8.231 -0.727 1.00 1.00 H new ATOM 0 HA ASN A 26 6.066 -6.101 -2.469 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.636 -7.791 -4.222 1.00 1.00 H new ATOM 0 HB3 ASN A 26 6.379 -8.591 -2.851 1.00 1.00 H new ATOM 0 HD21 ASN A 26 3.520 -10.653 -2.162 1.00 1.00 H new ATOM 0 HD22 ASN A 26 5.122 -10.134 -1.627 1.00 1.00 H new ATOM 368 N LYS A 27 3.311 -5.574 -1.717 1.00 1.00 N ATOM 369 CA LYS A 27 2.054 -4.798 -1.800 1.00 1.00 C ATOM 370 C LYS A 27 2.190 -3.506 -0.977 1.00 1.00 C ATOM 371 O LYS A 27 1.665 -2.478 -1.357 1.00 1.00 O ATOM 372 CB LYS A 27 0.870 -5.595 -1.235 1.00 1.00 C ATOM 373 CG LYS A 27 0.452 -6.752 -2.185 1.00 1.00 C ATOM 374 CD LYS A 27 1.242 -8.047 -1.905 1.00 1.00 C ATOM 375 CE LYS A 27 0.710 -8.737 -0.637 1.00 1.00 C ATOM 376 NZ LYS A 27 1.552 -9.928 -0.326 1.00 1.00 N ATOM 0 H LYS A 27 3.631 -5.701 -0.757 1.00 1.00 H new ATOM 0 HA LYS A 27 1.871 -4.575 -2.851 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.138 -6.003 -0.260 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.023 -4.927 -1.079 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.614 -6.947 -2.071 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.612 -6.447 -3.219 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.159 -8.723 -2.756 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.300 -7.816 -1.784 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.723 -8.040 0.201 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.327 -9.040 -0.783 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.234 -10.354 0.568 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.464 -10.625 -1.093 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.546 -9.636 -0.236 1.00 1.00 H new ATOM 390 N SER A 28 2.892 -3.607 0.113 1.00 1.00 N ATOM 391 CA SER A 28 3.103 -2.438 1.018 1.00 1.00 C ATOM 392 C SER A 28 4.315 -2.664 1.917 1.00 1.00 C ATOM 393 O SER A 28 4.909 -3.719 1.920 1.00 1.00 O ATOM 394 CB SER A 28 1.830 -2.239 1.873 1.00 1.00 C ATOM 395 OG SER A 28 1.644 -3.466 2.568 1.00 1.00 O ATOM 0 H SER A 28 3.340 -4.469 0.425 1.00 1.00 H new ATOM 0 HA SER A 28 3.292 -1.546 0.422 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.950 -1.408 2.568 1.00 1.00 H new ATOM 0 HB3 SER A 28 0.968 -2.008 1.246 1.00 1.00 H new ATOM 0 HG SER A 28 0.847 -3.404 3.134 1.00 1.00 H new ATOM 401 N CYS A 29 4.635 -1.639 2.661 1.00 1.00 N ATOM 402 CA CYS A 29 5.780 -1.679 3.600 1.00 1.00 C ATOM 403 C CYS A 29 5.281 -1.656 5.043 1.00 1.00 C ATOM 404 O CYS A 29 4.202 -1.174 5.328 1.00 1.00 O ATOM 405 CB CYS A 29 6.685 -0.483 3.299 1.00 1.00 C ATOM 406 SG CYS A 29 7.698 0.281 4.584 1.00 1.00 S ATOM 0 H CYS A 29 4.131 -0.752 2.652 1.00 1.00 H new ATOM 0 HA CYS A 29 6.348 -2.600 3.472 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.363 -0.791 2.503 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.048 0.301 2.890 1.00 1.00 H new ATOM 411 N LYS A 30 6.112 -2.190 5.899 1.00 1.00 N ATOM 412 CA LYS A 30 5.804 -2.266 7.359 1.00 1.00 C ATOM 413 C LYS A 30 6.845 -1.534 8.202 1.00 1.00 C ATOM 414 O LYS A 30 8.020 -1.844 8.158 1.00 1.00 O ATOM 415 CB LYS A 30 5.737 -3.759 7.765 1.00 1.00 C ATOM 416 CG LYS A 30 4.359 -4.367 7.393 1.00 1.00 C ATOM 417 CD LYS A 30 3.402 -4.373 8.620 1.00 1.00 C ATOM 418 CE LYS A 30 3.239 -2.972 9.249 1.00 1.00 C ATOM 419 NZ LYS A 30 2.251 -3.032 10.365 1.00 1.00 N ATOM 0 H LYS A 30 7.015 -2.587 5.640 1.00 1.00 H new ATOM 0 HA LYS A 30 4.848 -1.775 7.543 1.00 1.00 H new ATOM 0 HB2 LYS A 30 6.531 -4.313 7.265 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.906 -3.857 8.837 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.912 -3.793 6.581 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.494 -5.385 7.027 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.425 -4.746 8.313 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.785 -5.063 9.372 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.200 -2.616 9.620 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.906 -2.260 8.494 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 2.144 -2.087 10.785 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.332 -3.353 9.998 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 2.586 -3.698 11.090 1.00 1.00 H new ATOM 433 N CYS A 31 6.346 -0.582 8.948 1.00 1.00 N ATOM 434 CA CYS A 31 7.188 0.245 9.852 1.00 1.00 C ATOM 435 C CYS A 31 6.963 -0.166 11.298 1.00 1.00 C ATOM 436 O CYS A 31 5.958 -0.778 11.613 1.00 1.00 O ATOM 437 CB CYS A 31 6.784 1.726 9.703 1.00 1.00 C ATOM 438 SG CYS A 31 7.106 2.768 11.147 1.00 1.00 S ATOM 0 H CYS A 31 5.355 -0.339 8.965 1.00 1.00 H new ATOM 0 HA CYS A 31 8.236 0.102 9.587 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.314 2.145 8.848 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.720 1.773 9.472 1.00 1.00 H new ATOM 443 N TYR A 32 7.909 0.157 12.135 1.00 1.00 N ATOM 444 CA TYR A 32 7.849 -0.148 13.557 1.00 1.00 C ATOM 445 C TYR A 32 7.663 1.174 14.219 1.00 1.00 C ATOM 446 O TYR A 32 6.567 1.481 14.653 1.00 1.00 O ATOM 447 CB TYR A 32 9.160 -0.850 13.810 1.00 1.00 C ATOM 448 CG TYR A 32 8.883 -2.307 14.208 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.410 -3.180 13.243 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.086 -2.771 15.491 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.142 -4.493 13.556 1.00 1.00 C ATOM 452 CE2 TYR A 32 8.818 -4.088 15.800 1.00 1.00 C ATOM 453 CZ TYR A 32 8.345 -4.958 14.837 1.00 1.00 C ATOM 454 OH TYR A 32 8.077 -6.275 15.146 1.00 1.00 O ATOM 0 H TYR A 32 8.759 0.646 11.856 1.00 1.00 H new ATOM 0 HA TYR A 32 7.050 -0.790 13.928 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.783 -0.817 12.916 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.711 -0.343 14.602 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.250 -2.827 12.235 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.455 -2.102 16.254 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.771 -5.162 12.794 1.00 1.00 H new ATOM 0 HE2 TYR A 32 8.980 -4.443 16.807 1.00 1.00 H new ATOM 0 HH TYR A 32 8.276 -6.436 16.092 1.00 1.00 H new ATOM 464 N GLY A 33 8.738 1.901 14.276 1.00 1.00 N ATOM 465 CA GLY A 33 8.794 3.238 14.858 1.00 1.00 C ATOM 466 C GLY A 33 7.435 3.925 15.062 1.00 1.00 C ATOM 467 O GLY A 33 6.939 4.026 16.165 1.00 1.00 O ATOM 0 H GLY A 33 9.636 1.584 13.911 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.299 3.175 15.822 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.409 3.870 14.217 1.00 1.00 H new ATOM 471 N CYS A 34 6.929 4.354 13.927 1.00 1.00 N ATOM 472 CA CYS A 34 5.612 5.059 13.759 1.00 1.00 C ATOM 473 C CYS A 34 4.680 5.062 14.988 1.00 1.00 C ATOM 474 O CYS A 34 3.696 4.355 15.058 1.00 1.00 O ATOM 475 CB CYS A 34 4.948 4.393 12.517 1.00 1.00 C ATOM 476 SG CYS A 34 5.409 2.664 12.239 1.00 1.00 S ATOM 0 H CYS A 34 7.419 4.232 13.041 1.00 1.00 H new ATOM 0 HA CYS A 34 5.796 6.125 13.626 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.865 4.452 12.627 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.210 4.970 11.630 1.00 1.00 H new