USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 182 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 19 LYS NZ :NH3+ -134:sc= 0.189 (180deg=0) USER MOD Set 1.2: A 26 HIS : no HE2:sc= -2.88 K(o=-3.2,f=-12!) USER MOD Set 1.3: A 28 TYR OH : rot 9:sc= -0.519 USER MOD Set 2.1: A 6 CYS SG : rot 111:sc= -21.1! USER MOD Set 2.2: A 20 CYS SG : rot -3:sc= 0.465 USER MOD Set 2.3: A 25 CYS SG : rot -96:sc= -20.1! USER MOD Single : A 5 ASN : amide:sc= -0.137 K(o=-0.14,f=-0.71) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.15 K(o=-2.2,f=-5.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.478 F(o=-1.5,f=-0.48) USER MOD Single : A 22 ASN : amide:sc= -0.868 K(o=-0.87,f=-4.2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.25 K(o=-1.2,f=-3.7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.249 6.420 -4.890 1.00 24.41 N ATOM 53 CA ASN A 5 8.333 6.449 -3.914 1.00 41.04 C ATOM 54 C ASN A 5 7.986 7.363 -2.743 1.00 32.30 C ATOM 55 O ASN A 5 7.827 8.572 -2.911 1.00 12.34 O ATOM 56 CB ASN A 5 9.630 6.920 -4.576 1.00 30.31 C ATOM 57 CG ASN A 5 9.764 6.424 -6.003 1.00 23.23 C ATOM 58 OD1 ASN A 5 9.337 5.316 -6.330 1.00 1.44 O ATOM 59 ND2 ASN A 5 10.361 7.244 -6.860 1.00 73.22 N ATOM 0 HA ASN A 5 8.473 5.437 -3.533 1.00 41.04 H new ATOM 0 HB2 ASN A 5 9.664 8.009 -4.568 1.00 30.31 H new ATOM 0 HB3 ASN A 5 10.481 6.570 -3.991 1.00 30.31 H new ATOM 0 HD21 ASN A 5 10.481 6.965 -7.834 1.00 73.22 H new ATOM 0 HD22 ASN A 5 10.699 8.153 -6.545 1.00 73.22 H new ATOM 66 N CYS A 6 7.870 6.776 -1.556 1.00 41.23 N ATOM 67 CA CYS A 6 7.542 7.536 -0.356 1.00 21.20 C ATOM 68 C CYS A 6 8.477 8.731 -0.196 1.00 64.10 C ATOM 69 O CYS A 6 8.100 9.756 0.372 1.00 71.11 O ATOM 70 CB CYS A 6 7.628 6.638 0.880 1.00 14.21 C ATOM 71 SG CYS A 6 6.009 6.133 1.546 1.00 51.22 S ATOM 0 H CYS A 6 7.998 5.776 -1.400 1.00 41.23 H new ATOM 0 HA CYS A 6 6.522 7.907 -0.458 1.00 21.20 H new ATOM 0 HB2 CYS A 6 8.200 5.745 0.628 1.00 14.21 H new ATOM 0 HB3 CYS A 6 8.182 7.162 1.659 1.00 14.21 H new ATOM 0 HG CYS A 6 5.837 4.860 1.349 1.00 51.22 H new ATOM 76 N ARG A 7 9.699 8.591 -0.701 1.00 13.10 N ATOM 77 CA ARG A 7 10.688 9.658 -0.614 1.00 3.14 C ATOM 78 C ARG A 7 10.161 10.942 -1.247 1.00 14.23 C ATOM 79 O ARG A 7 9.876 11.918 -0.552 1.00 55.24 O ATOM 80 CB ARG A 7 11.988 9.235 -1.301 1.00 30.23 C ATOM 81 CG ARG A 7 13.181 9.171 -0.361 1.00 11.30 C ATOM 82 CD ARG A 7 14.484 9.448 -1.095 1.00 14.40 C ATOM 83 NE ARG A 7 15.155 8.217 -1.502 1.00 3.12 N ATOM 84 CZ ARG A 7 16.201 8.186 -2.320 1.00 5.42 C ATOM 85 NH1 ARG A 7 16.693 9.314 -2.815 1.00 62.31 N ATOM 86 NH2 ARG A 7 16.758 7.026 -2.643 1.00 44.34 N ATOM 0 H ARG A 7 10.027 7.749 -1.174 1.00 13.10 H new ATOM 0 HA ARG A 7 10.887 9.849 0.441 1.00 3.14 H new ATOM 0 HB2 ARG A 7 11.845 8.257 -1.760 1.00 30.23 H new ATOM 0 HB3 ARG A 7 12.208 9.936 -2.106 1.00 30.23 H new ATOM 0 HG2 ARG A 7 13.053 9.897 0.442 1.00 11.30 H new ATOM 0 HG3 ARG A 7 13.226 8.186 0.104 1.00 11.30 H new ATOM 0 HD2 ARG A 7 14.282 10.059 -1.975 1.00 14.40 H new ATOM 0 HD3 ARG A 7 15.147 10.026 -0.451 1.00 14.40 H new ATOM 0 HE ARG A 7 14.801 7.332 -1.138 1.00 3.12 H new ATOM 0 HH11 ARG A 7 16.268 10.208 -2.568 1.00 62.31 H new ATOM 0 HH12 ARG A 7 17.496 9.288 -3.443 1.00 62.31 H new ATOM 0 HH21 ARG A 7 16.383 6.157 -2.263 1.00 44.34 H new ATOM 0 HH22 ARG A 7 17.561 7.003 -3.271 1.00 44.34 H new ATOM 100 N LYS A 8 10.033 10.935 -2.569 1.00 63.33 N ATOM 101 CA LYS A 8 9.539 12.097 -3.297 1.00 44.45 C ATOM 102 C LYS A 8 8.070 12.356 -2.978 1.00 64.44 C ATOM 103 O LYS A 8 7.623 13.502 -2.952 1.00 41.43 O ATOM 104 CB LYS A 8 9.717 11.895 -4.804 1.00 21.41 C ATOM 105 CG LYS A 8 10.082 13.166 -5.550 1.00 54.40 C ATOM 106 CD LYS A 8 11.572 13.236 -5.838 1.00 10.32 C ATOM 107 CE LYS A 8 11.989 12.201 -6.871 1.00 23.21 C ATOM 108 NZ LYS A 8 13.359 11.678 -6.610 1.00 30.20 N ATOM 0 H LYS A 8 10.265 10.136 -3.159 1.00 63.33 H new ATOM 0 HA LYS A 8 10.119 12.964 -2.982 1.00 44.45 H new ATOM 0 HB2 LYS A 8 10.494 11.149 -4.973 1.00 21.41 H new ATOM 0 HB3 LYS A 8 8.793 11.493 -5.220 1.00 21.41 H new ATOM 0 HG2 LYS A 8 9.527 13.211 -6.487 1.00 54.40 H new ATOM 0 HG3 LYS A 8 9.783 14.033 -4.961 1.00 54.40 H new ATOM 0 HD2 LYS A 8 11.828 14.233 -6.197 1.00 10.32 H new ATOM 0 HD3 LYS A 8 12.130 13.076 -4.915 1.00 10.32 H new ATOM 0 HE2 LYS A 8 11.278 11.375 -6.865 1.00 23.21 H new ATOM 0 HE3 LYS A 8 11.953 12.646 -7.866 1.00 23.21 H new ATOM 0 HZ1 LYS A 8 13.606 10.975 -7.336 1.00 30.20 H new ATOM 0 HZ2 LYS A 8 14.042 12.462 -6.640 1.00 30.20 H new ATOM 0 HZ3 LYS A 8 13.387 11.231 -5.671 1.00 30.20 H new ATOM 122 N TYR A 9 7.325 11.283 -2.735 1.00 4.20 N ATOM 123 CA TYR A 9 5.906 11.394 -2.418 1.00 44.13 C ATOM 124 C TYR A 9 5.692 12.235 -1.163 1.00 64.33 C ATOM 125 O TYR A 9 4.729 12.996 -1.068 1.00 30.31 O ATOM 126 CB TYR A 9 5.295 10.005 -2.226 1.00 3.24 C ATOM 127 CG TYR A 9 3.943 10.027 -1.551 1.00 15.25 C ATOM 128 CD1 TYR A 9 2.809 10.447 -2.236 1.00 2.40 C ATOM 129 CD2 TYR A 9 3.798 9.629 -0.227 1.00 73.14 C ATOM 130 CE1 TYR A 9 1.571 10.470 -1.623 1.00 62.12 C ATOM 131 CE2 TYR A 9 2.564 9.647 0.393 1.00 75.21 C ATOM 132 CZ TYR A 9 1.453 10.068 -0.309 1.00 5.20 C ATOM 133 OH TYR A 9 0.223 10.089 0.306 1.00 75.32 O ATOM 0 H TYR A 9 7.680 10.327 -2.751 1.00 4.20 H new ATOM 0 HA TYR A 9 5.411 11.889 -3.253 1.00 44.13 H new ATOM 0 HB2 TYR A 9 5.199 9.522 -3.198 1.00 3.24 H new ATOM 0 HB3 TYR A 9 5.978 9.396 -1.634 1.00 3.24 H new ATOM 0 HD1 TYR A 9 2.897 10.761 -3.266 1.00 2.40 H new ATOM 0 HD2 TYR A 9 4.665 9.300 0.326 1.00 73.14 H new ATOM 0 HE1 TYR A 9 0.700 10.801 -2.170 1.00 62.12 H new ATOM 0 HE2 TYR A 9 2.469 9.333 1.422 1.00 75.21 H new ATOM 0 HH TYR A 9 0.314 9.774 1.230 1.00 75.32 H new ATOM 143 N CYS A 10 6.599 12.092 -0.202 1.00 34.01 N ATOM 144 CA CYS A 10 6.512 12.837 1.048 1.00 32.23 C ATOM 145 C CYS A 10 7.295 14.143 0.959 1.00 42.34 C ATOM 146 O CYS A 10 6.874 15.168 1.494 1.00 40.43 O ATOM 147 CB CYS A 10 7.041 11.991 2.208 1.00 33.21 C ATOM 148 SG CYS A 10 6.167 12.261 3.784 1.00 64.41 S ATOM 0 H CYS A 10 7.403 11.467 -0.265 1.00 34.01 H new ATOM 0 HA CYS A 10 5.463 13.074 1.228 1.00 32.23 H new ATOM 0 HB2 CYS A 10 6.966 10.937 1.939 1.00 33.21 H new ATOM 0 HB3 CYS A 10 8.099 12.209 2.350 1.00 33.21 H new ATOM 153 N GLN A 11 8.436 14.097 0.279 1.00 42.15 N ATOM 154 CA GLN A 11 9.278 15.277 0.119 1.00 24.33 C ATOM 155 C GLN A 11 8.501 16.417 -0.529 1.00 52.14 C ATOM 156 O GLN A 11 8.851 17.587 -0.375 1.00 0.24 O ATOM 157 CB GLN A 11 10.510 14.940 -0.723 1.00 23.05 C ATOM 158 CG GLN A 11 11.580 14.177 0.042 1.00 34.42 C ATOM 159 CD GLN A 11 12.408 13.277 -0.854 1.00 1.21 C ATOM 160 OE1 GLN A 11 12.205 13.234 -2.068 1.00 22.13 O ATOM 161 NE2 GLN A 11 13.349 12.553 -0.259 1.00 73.22 N ATOM 0 H GLN A 11 8.799 13.256 -0.170 1.00 42.15 H new ATOM 0 HA GLN A 11 9.600 15.599 1.109 1.00 24.33 H new ATOM 0 HB2 GLN A 11 10.200 14.349 -1.585 1.00 23.05 H new ATOM 0 HB3 GLN A 11 10.940 15.864 -1.109 1.00 23.05 H new ATOM 0 HG2 GLN A 11 12.237 14.886 0.545 1.00 34.42 H new ATOM 0 HG3 GLN A 11 11.107 13.575 0.818 1.00 34.42 H new ATOM 0 HE21 GLN A 11 13.482 12.620 0.750 1.00 73.22 H new ATOM 0 HE22 GLN A 11 13.938 11.930 -0.811 1.00 73.22 H new ATOM 170 N ASP A 12 7.445 16.068 -1.256 1.00 51.31 N ATOM 171 CA ASP A 12 6.617 17.063 -1.928 1.00 71.12 C ATOM 172 C ASP A 12 5.657 17.725 -0.945 1.00 1.34 C ATOM 173 O ASP A 12 5.192 18.842 -1.171 1.00 52.40 O ATOM 174 CB ASP A 12 5.831 16.416 -3.070 1.00 11.13 C ATOM 175 CG ASP A 12 5.607 17.366 -4.230 1.00 0.23 C ATOM 176 OD1 ASP A 12 6.545 17.553 -5.033 1.00 53.33 O ATOM 177 OD2 ASP A 12 4.494 17.922 -4.334 1.00 51.14 O ATOM 0 H ASP A 12 7.142 15.104 -1.395 1.00 51.31 H new ATOM 0 HA ASP A 12 7.274 17.830 -2.338 1.00 71.12 H new ATOM 0 HB2 ASP A 12 6.368 15.536 -3.424 1.00 11.13 H new ATOM 0 HB3 ASP A 12 4.867 16.072 -2.695 1.00 11.13 H new ATOM 182 N LYS A 13 5.364 17.029 0.148 1.00 32.51 N ATOM 183 CA LYS A 13 4.460 17.548 1.167 1.00 33.34 C ATOM 184 C LYS A 13 5.230 17.964 2.416 1.00 13.45 C ATOM 185 O LYS A 13 4.637 18.362 3.419 1.00 45.03 O ATOM 186 CB LYS A 13 3.409 16.496 1.530 1.00 21.22 C ATOM 187 CG LYS A 13 3.992 15.116 1.784 1.00 0.30 C ATOM 188 CD LYS A 13 2.907 14.104 2.109 1.00 71.52 C ATOM 189 CE LYS A 13 2.776 13.888 3.609 1.00 65.02 C ATOM 190 NZ LYS A 13 1.388 14.137 4.086 1.00 21.03 N ATOM 0 H LYS A 13 5.740 16.103 0.351 1.00 32.51 H new ATOM 0 HA LYS A 13 3.960 18.427 0.760 1.00 33.34 H new ATOM 0 HB2 LYS A 13 2.871 16.824 2.420 1.00 21.22 H new ATOM 0 HB3 LYS A 13 2.679 16.430 0.723 1.00 21.22 H new ATOM 0 HG2 LYS A 13 4.546 14.787 0.905 1.00 0.30 H new ATOM 0 HG3 LYS A 13 4.703 15.166 2.609 1.00 0.30 H new ATOM 0 HD2 LYS A 13 1.955 14.448 1.706 1.00 71.52 H new ATOM 0 HD3 LYS A 13 3.135 13.156 1.623 1.00 71.52 H new ATOM 0 HE2 LYS A 13 3.067 12.867 3.856 1.00 65.02 H new ATOM 0 HE3 LYS A 13 3.464 14.551 4.133 1.00 65.02 H new ATOM 0 HZ1 LYS A 13 1.340 13.979 5.113 1.00 21.03 H new ATOM 0 HZ2 LYS A 13 1.119 15.119 3.874 1.00 21.03 H new ATOM 0 HZ3 LYS A 13 0.734 13.487 3.605 1.00 21.03 H new ATOM 204 N GLY A 14 6.554 17.872 2.348 1.00 24.42 N ATOM 205 CA GLY A 14 7.383 18.244 3.480 1.00 64.22 C ATOM 206 C GLY A 14 7.996 17.041 4.170 1.00 44.32 C ATOM 207 O GLY A 14 7.370 16.426 5.032 1.00 71.33 O ATOM 0 H GLY A 14 7.068 17.546 1.529 1.00 24.42 H new ATOM 0 HA2 GLY A 14 8.178 18.909 3.142 1.00 64.22 H new ATOM 0 HA3 GLY A 14 6.783 18.804 4.197 1.00 64.22 H new ATOM 211 N ALA A 15 9.224 16.705 3.789 1.00 64.11 N ATOM 212 CA ALA A 15 9.922 15.568 4.377 1.00 2.42 C ATOM 213 C ALA A 15 11.322 15.420 3.790 1.00 33.22 C ATOM 214 O ALA A 15 11.518 15.570 2.584 1.00 5.43 O ATOM 215 CB ALA A 15 9.122 14.292 4.168 1.00 74.41 C ATOM 0 H ALA A 15 9.756 17.204 3.076 1.00 64.11 H new ATOM 0 HA ALA A 15 10.023 15.749 5.447 1.00 2.42 H new ATOM 0 HB1 ALA A 15 9.655 13.451 4.612 1.00 74.41 H new ATOM 0 HB2 ALA A 15 8.145 14.393 4.641 1.00 74.41 H new ATOM 0 HB3 ALA A 15 8.991 14.115 3.100 1.00 74.41 H new ATOM 221 N ARG A 16 12.291 15.124 4.650 1.00 12.24 N ATOM 222 CA ARG A 16 13.673 14.957 4.217 1.00 53.34 C ATOM 223 C ARG A 16 13.848 13.648 3.453 1.00 43.24 C ATOM 224 O ARG A 16 14.559 13.594 2.450 1.00 53.02 O ATOM 225 CB ARG A 16 14.615 14.987 5.421 1.00 11.54 C ATOM 226 CG ARG A 16 15.350 16.308 5.587 1.00 35.31 C ATOM 227 CD ARG A 16 14.715 17.166 6.670 1.00 0.13 C ATOM 228 NE ARG A 16 15.106 18.569 6.556 1.00 31.42 N ATOM 229 CZ ARG A 16 14.981 19.449 7.543 1.00 25.24 C ATOM 230 NH1 ARG A 16 14.480 19.073 8.712 1.00 50.02 N ATOM 231 NH2 ARG A 16 15.360 20.708 7.363 1.00 73.21 N ATOM 0 H ARG A 16 12.144 14.995 5.651 1.00 12.24 H new ATOM 0 HA ARG A 16 13.921 15.783 3.551 1.00 53.34 H new ATOM 0 HB2 ARG A 16 14.042 14.784 6.325 1.00 11.54 H new ATOM 0 HB3 ARG A 16 15.346 14.185 5.320 1.00 11.54 H new ATOM 0 HG2 ARG A 16 16.393 16.116 5.838 1.00 35.31 H new ATOM 0 HG3 ARG A 16 15.344 16.850 4.641 1.00 35.31 H new ATOM 0 HD2 ARG A 16 13.630 17.086 6.606 1.00 0.13 H new ATOM 0 HD3 ARG A 16 15.006 16.787 7.650 1.00 0.13 H new ATOM 0 HE ARG A 16 15.496 18.890 5.670 1.00 31.42 H new ATOM 0 HH11 ARG A 16 14.189 18.106 8.855 1.00 50.02 H new ATOM 0 HH12 ARG A 16 14.385 19.751 9.468 1.00 50.02 H new ATOM 0 HH21 ARG A 16 15.748 21.001 6.466 1.00 73.21 H new ATOM 0 HH22 ARG A 16 15.264 21.383 8.122 1.00 73.21 H new ATOM 245 N ASN A 17 13.196 12.595 3.935 1.00 1.40 N ATOM 246 CA ASN A 17 13.281 11.286 3.298 1.00 1.13 C ATOM 247 C ASN A 17 11.984 10.505 3.486 1.00 62.31 C ATOM 248 O ASN A 17 11.070 10.955 4.176 1.00 63.33 O ATOM 249 CB ASN A 17 14.456 10.492 3.873 1.00 72.23 C ATOM 250 CG ASN A 17 15.020 9.494 2.880 1.00 40.24 C ATOM 251 OD1 ASN A 17 14.592 8.242 2.991 1.00 32.34 O flip ATOM 252 ND2 ASN A 17 15.831 9.846 2.022 1.00 40.11 N flip ATOM 0 H ASN A 17 12.603 12.623 4.764 1.00 1.40 H new ATOM 0 HA ASN A 17 13.441 11.438 2.231 1.00 1.13 H new ATOM 0 HB2 ASN A 17 15.243 11.182 4.177 1.00 72.23 H new ATOM 0 HB3 ASN A 17 14.130 9.964 4.769 1.00 72.23 H new ATOM 0 HD21 ASN A 17 16.132 10.819 1.974 1.00 40.11 H new ATOM 0 HD22 ASN A 17 16.201 9.164 1.360 1.00 40.11 H new ATOM 259 N GLY A 18 11.912 9.330 2.867 1.00 42.23 N ATOM 260 CA GLY A 18 10.724 8.505 2.978 1.00 20.50 C ATOM 261 C GLY A 18 10.866 7.183 2.250 1.00 62.32 C ATOM 262 O GLY A 18 11.585 7.087 1.255 1.00 42.21 O ATOM 0 H GLY A 18 12.655 8.935 2.291 1.00 42.23 H new ATOM 0 HA2 GLY A 18 10.514 8.316 4.031 1.00 20.50 H new ATOM 0 HA3 GLY A 18 9.869 9.048 2.575 1.00 20.50 H new ATOM 266 N LYS A 19 10.181 6.159 2.746 1.00 35.35 N ATOM 267 CA LYS A 19 10.233 4.835 2.138 1.00 61.24 C ATOM 268 C LYS A 19 8.975 4.036 2.463 1.00 53.24 C ATOM 269 O LYS A 19 8.086 4.517 3.166 1.00 2.34 O ATOM 270 CB LYS A 19 11.471 4.077 2.623 1.00 74.52 C ATOM 271 CG LYS A 19 12.157 4.729 3.810 1.00 1.02 C ATOM 272 CD LYS A 19 13.410 3.971 4.215 1.00 4.43 C ATOM 273 CE LYS A 19 13.254 3.327 5.584 1.00 3.12 C ATOM 274 NZ LYS A 19 12.633 1.977 5.494 1.00 32.11 N ATOM 0 H LYS A 19 9.582 6.221 3.569 1.00 35.35 H new ATOM 0 HA LYS A 19 10.292 4.962 1.057 1.00 61.24 H new ATOM 0 HB2 LYS A 19 11.182 3.062 2.894 1.00 74.52 H new ATOM 0 HB3 LYS A 19 12.183 3.997 1.801 1.00 74.52 H new ATOM 0 HG2 LYS A 19 12.417 5.758 3.561 1.00 1.02 H new ATOM 0 HG3 LYS A 19 11.467 4.770 4.653 1.00 1.02 H new ATOM 0 HD2 LYS A 19 13.627 3.203 3.473 1.00 4.43 H new ATOM 0 HD3 LYS A 19 14.261 4.652 4.227 1.00 4.43 H new ATOM 0 HE2 LYS A 19 14.231 3.246 6.061 1.00 3.12 H new ATOM 0 HE3 LYS A 19 12.641 3.967 6.219 1.00 3.12 H new ATOM 0 HZ1 LYS A 19 11.887 1.889 6.213 1.00 32.11 H new ATOM 0 HZ2 LYS A 19 12.219 1.848 4.549 1.00 32.11 H new ATOM 0 HZ3 LYS A 19 13.358 1.250 5.657 1.00 32.11 H new ATOM 288 N CYS A 20 8.906 2.814 1.947 1.00 71.52 N ATOM 289 CA CYS A 20 7.757 1.947 2.183 1.00 43.24 C ATOM 290 C CYS A 20 7.979 1.073 3.413 1.00 21.33 C ATOM 291 O CYS A 20 9.106 0.674 3.709 1.00 71.11 O ATOM 292 CB CYS A 20 7.496 1.067 0.959 1.00 51.34 C ATOM 293 SG CYS A 20 6.288 1.764 -0.214 1.00 2.12 S ATOM 0 H CYS A 20 9.632 2.401 1.362 1.00 71.52 H new ATOM 0 HA CYS A 20 6.887 2.579 2.360 1.00 43.24 H new ATOM 0 HB2 CYS A 20 8.438 0.900 0.437 1.00 51.34 H new ATOM 0 HB3 CYS A 20 7.140 0.093 1.294 1.00 51.34 H new ATOM 0 HG CYS A 20 5.825 2.885 0.254 1.00 2.12 H new ATOM 298 N ILE A 21 6.897 0.779 4.126 1.00 31.21 N ATOM 299 CA ILE A 21 6.973 -0.049 5.323 1.00 20.13 C ATOM 300 C ILE A 21 5.886 -1.118 5.322 1.00 32.43 C ATOM 301 O ILE A 21 4.884 -0.999 4.618 1.00 44.12 O ATOM 302 CB ILE A 21 6.843 0.798 6.603 1.00 51.11 C ATOM 303 CG1 ILE A 21 7.326 0.003 7.818 1.00 14.51 C ATOM 304 CG2 ILE A 21 5.403 1.248 6.796 1.00 55.43 C ATOM 305 CD1 ILE A 21 8.105 0.835 8.813 1.00 71.21 C ATOM 0 H ILE A 21 5.957 1.102 3.895 1.00 31.21 H new ATOM 0 HA ILE A 21 7.952 -0.529 5.313 1.00 20.13 H new ATOM 0 HB ILE A 21 7.469 1.684 6.500 1.00 51.11 H new ATOM 0 HG12 ILE A 21 6.464 -0.437 8.320 1.00 14.51 H new ATOM 0 HG13 ILE A 21 7.952 -0.822 7.477 1.00 14.51 H new ATOM 0 HG21 ILE A 21 5.327 1.845 7.705 1.00 55.43 H new ATOM 0 HG22 ILE A 21 5.091 1.847 5.941 1.00 55.43 H new ATOM 0 HG23 ILE A 21 4.757 0.374 6.881 1.00 55.43 H new ATOM 0 HD11 ILE A 21 8.416 0.207 9.648 1.00 71.21 H new ATOM 0 HD12 ILE A 21 8.986 1.254 8.326 1.00 71.21 H new ATOM 0 HD13 ILE A 21 7.475 1.644 9.182 1.00 71.21 H new ATOM 317 N ASN A 22 6.090 -2.163 6.118 1.00 1.03 N ATOM 318 CA ASN A 22 5.126 -3.254 6.210 1.00 3.34 C ATOM 319 C ASN A 22 3.698 -2.718 6.224 1.00 11.22 C ATOM 320 O ASN A 22 2.903 -3.017 5.333 1.00 42.20 O ATOM 321 CB ASN A 22 5.383 -4.084 7.469 1.00 25.24 C ATOM 322 CG ASN A 22 5.864 -3.238 8.632 1.00 1.22 C ATOM 323 OD1 ASN A 22 7.017 -2.808 8.667 1.00 41.34 O ATOM 324 ND2 ASN A 22 4.980 -2.995 9.592 1.00 15.05 N ATOM 0 H ASN A 22 6.914 -2.277 6.708 1.00 1.03 H new ATOM 0 HA ASN A 22 5.248 -3.889 5.333 1.00 3.34 H new ATOM 0 HB2 ASN A 22 4.466 -4.600 7.754 1.00 25.24 H new ATOM 0 HB3 ASN A 22 6.126 -4.851 7.250 1.00 25.24 H new ATOM 0 HD21 ASN A 22 5.246 -2.432 10.400 1.00 15.05 H new ATOM 0 HD22 ASN A 22 4.035 -3.372 9.522 1.00 15.05 H new ATOM 331 N SER A 23 3.379 -1.924 7.241 1.00 4.34 N ATOM 332 CA SER A 23 2.046 -1.348 7.373 1.00 21.25 C ATOM 333 C SER A 23 1.610 -0.684 6.071 1.00 34.21 C ATOM 334 O SER A 23 0.460 -0.812 5.652 1.00 41.43 O ATOM 335 CB SER A 23 2.018 -0.328 8.513 1.00 24.24 C ATOM 336 OG SER A 23 1.005 0.640 8.307 1.00 75.01 O ATOM 0 H SER A 23 4.026 -1.665 7.986 1.00 4.34 H new ATOM 0 HA SER A 23 1.350 -2.155 7.600 1.00 21.25 H new ATOM 0 HB2 SER A 23 1.848 -0.841 9.460 1.00 24.24 H new ATOM 0 HB3 SER A 23 2.987 0.165 8.587 1.00 24.24 H new ATOM 0 HG SER A 23 1.007 1.279 9.050 1.00 75.01 H new ATOM 342 N ASN A 24 2.537 0.025 5.436 1.00 10.11 N ATOM 343 CA ASN A 24 2.249 0.710 4.181 1.00 0.53 C ATOM 344 C ASN A 24 3.417 1.600 3.767 1.00 64.44 C ATOM 345 O ASN A 24 4.197 1.246 2.882 1.00 43.34 O ATOM 346 CB ASN A 24 0.977 1.550 4.315 1.00 51.10 C ATOM 347 CG ASN A 24 -0.197 0.943 3.572 1.00 34.43 C ATOM 348 OD1 ASN A 24 -0.173 -0.232 3.203 1.00 4.25 O ATOM 349 ND2 ASN A 24 -1.234 1.742 3.349 1.00 2.31 N ATOM 0 H ASN A 24 3.494 0.140 5.770 1.00 10.11 H new ATOM 0 HA ASN A 24 2.099 -0.045 3.410 1.00 0.53 H new ATOM 0 HB2 ASN A 24 0.722 1.653 5.370 1.00 51.10 H new ATOM 0 HB3 ASN A 24 1.166 2.553 3.933 1.00 51.10 H new ATOM 0 HD21 ASN A 24 -2.053 1.389 2.854 1.00 2.31 H new ATOM 0 HD22 ASN A 24 -1.211 2.709 3.672 1.00 2.31 H new ATOM 356 N CYS A 25 3.533 2.755 4.412 1.00 14.24 N ATOM 357 CA CYS A 25 4.605 3.696 4.112 1.00 0.01 C ATOM 358 C CYS A 25 4.998 4.488 5.356 1.00 24.41 C ATOM 359 O CYS A 25 4.294 4.468 6.366 1.00 0.30 O ATOM 360 CB CYS A 25 4.175 4.654 3.000 1.00 73.05 C ATOM 361 SG CYS A 25 5.399 4.840 1.664 1.00 62.14 S ATOM 0 H CYS A 25 2.897 3.063 5.147 1.00 14.24 H new ATOM 0 HA CYS A 25 5.471 3.126 3.777 1.00 0.01 H new ATOM 0 HB2 CYS A 25 3.237 4.299 2.572 1.00 73.05 H new ATOM 0 HB3 CYS A 25 3.977 5.633 3.435 1.00 73.05 H new ATOM 0 HG CYS A 25 6.121 5.899 1.881 1.00 62.14 H new ATOM 366 N HIS A 26 6.128 5.183 5.275 1.00 1.42 N ATOM 367 CA HIS A 26 6.615 5.983 6.394 1.00 63.32 C ATOM 368 C HIS A 26 7.686 6.967 5.932 1.00 15.54 C ATOM 369 O HIS A 26 8.650 6.586 5.268 1.00 10.34 O ATOM 370 CB HIS A 26 7.178 5.076 7.489 1.00 40.20 C ATOM 371 CG HIS A 26 8.401 4.320 7.071 1.00 71.55 C ATOM 372 ND1 HIS A 26 8.562 3.788 5.808 1.00 0.33 N ATOM 373 CD2 HIS A 26 9.526 4.007 7.755 1.00 43.51 C ATOM 374 CE1 HIS A 26 9.733 3.181 5.735 1.00 72.22 C ATOM 375 NE2 HIS A 26 10.338 3.300 6.903 1.00 71.31 N ATOM 0 H HIS A 26 6.723 5.209 4.447 1.00 1.42 H new ATOM 0 HA HIS A 26 5.775 6.549 6.797 1.00 63.32 H new ATOM 0 HB2 HIS A 26 7.416 5.681 8.364 1.00 40.20 H new ATOM 0 HB3 HIS A 26 6.408 4.366 7.793 1.00 40.20 H new ATOM 0 HD1 HIS A 26 7.883 3.853 5.050 1.00 0.33 H new ATOM 0 HD2 HIS A 26 9.745 4.265 8.781 1.00 43.51 H new ATOM 0 HE1 HIS A 26 10.129 2.674 4.868 1.00 72.22 H new ATOM 383 N CYS A 27 7.508 8.236 6.288 1.00 65.43 N ATOM 384 CA CYS A 27 8.457 9.276 5.910 1.00 64.23 C ATOM 385 C CYS A 27 9.506 9.477 7.000 1.00 42.54 C ATOM 386 O CYS A 27 9.494 8.792 8.022 1.00 14.24 O ATOM 387 CB CYS A 27 7.724 10.592 5.643 1.00 70.35 C ATOM 388 SG CYS A 27 6.235 10.416 4.608 1.00 41.33 S ATOM 0 H CYS A 27 6.715 8.568 6.838 1.00 65.43 H new ATOM 0 HA CYS A 27 8.962 8.958 4.998 1.00 64.23 H new ATOM 0 HB2 CYS A 27 7.440 11.038 6.596 1.00 70.35 H new ATOM 0 HB3 CYS A 27 8.411 11.286 5.158 1.00 70.35 H new ATOM 393 N TYR A 28 10.412 10.422 6.773 1.00 23.10 N ATOM 394 CA TYR A 28 11.470 10.713 7.734 1.00 73.11 C ATOM 395 C TYR A 28 11.798 12.203 7.749 1.00 74.24 C ATOM 396 O TYR A 28 12.198 12.772 6.733 1.00 63.00 O ATOM 397 CB TYR A 28 12.726 9.906 7.401 1.00 11.15 C ATOM 398 CG TYR A 28 12.603 8.434 7.724 1.00 60.01 C ATOM 399 CD1 TYR A 28 11.927 7.570 6.871 1.00 52.20 C ATOM 400 CD2 TYR A 28 13.162 7.907 8.881 1.00 20.14 C ATOM 401 CE1 TYR A 28 11.811 6.225 7.162 1.00 63.44 C ATOM 402 CE2 TYR A 28 13.053 6.562 9.179 1.00 12.53 C ATOM 403 CZ TYR A 28 12.376 5.725 8.317 1.00 44.54 C ATOM 404 OH TYR A 28 12.264 4.386 8.611 1.00 61.25 O ATOM 0 H TYR A 28 10.435 10.999 5.932 1.00 23.10 H new ATOM 0 HA TYR A 28 11.115 10.428 8.724 1.00 73.11 H new ATOM 0 HB2 TYR A 28 12.950 10.019 6.340 1.00 11.15 H new ATOM 0 HB3 TYR A 28 13.571 10.321 7.951 1.00 11.15 H new ATOM 0 HD1 TYR A 28 11.485 7.957 5.965 1.00 52.20 H new ATOM 0 HD2 TYR A 28 13.691 8.560 9.560 1.00 20.14 H new ATOM 0 HE1 TYR A 28 11.281 5.568 6.489 1.00 63.44 H new ATOM 0 HE2 TYR A 28 13.496 6.168 10.082 1.00 12.53 H new ATOM 0 HH TYR A 28 11.886 3.912 7.841 1.00 61.25 H new ATOM 414 N TYR A 29 11.625 12.828 8.908 1.00 51.34 N ATOM 415 CA TYR A 29 11.900 14.252 9.056 1.00 3.41 C ATOM 416 C TYR A 29 13.287 14.480 9.651 1.00 52.14 C ATOM 417 O TYR A 29 14.214 13.713 9.399 1.00 63.11 O ATOM 418 CB TYR A 29 10.839 14.909 9.941 1.00 25.22 C ATOM 419 CG TYR A 29 9.426 14.494 9.601 1.00 52.54 C ATOM 420 CD1 TYR A 29 9.011 14.392 8.278 1.00 15.55 C ATOM 421 CD2 TYR A 29 8.505 14.206 10.600 1.00 2.14 C ATOM 422 CE1 TYR A 29 7.720 14.015 7.962 1.00 13.03 C ATOM 423 CE2 TYR A 29 7.213 13.826 10.294 1.00 50.45 C ATOM 424 CZ TYR A 29 6.825 13.733 8.973 1.00 31.43 C ATOM 425 OH TYR A 29 5.538 13.356 8.664 1.00 41.15 O ATOM 0 H TYR A 29 11.296 12.371 9.758 1.00 51.34 H new ATOM 0 HA TYR A 29 11.870 14.707 8.066 1.00 3.41 H new ATOM 0 HB2 TYR A 29 11.041 14.659 10.983 1.00 25.22 H new ATOM 0 HB3 TYR A 29 10.922 15.992 9.851 1.00 25.22 H new ATOM 0 HD1 TYR A 29 9.710 14.611 7.484 1.00 15.55 H new ATOM 0 HD2 TYR A 29 8.805 14.281 11.635 1.00 2.14 H new ATOM 0 HE1 TYR A 29 7.413 13.941 6.929 1.00 13.03 H new ATOM 0 HE2 TYR A 29 6.511 13.603 11.084 1.00 50.45 H new ATOM 0 HH TYR A 29 5.038 13.193 9.491 1.00 41.15 H new