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 10 TYR OH : rot 180:sc= -0.157 USER MOD Set 1.2: A 21 ASN : amide:sc= -0.17 K(o=-0.33,f=-2.7) USER MOD Single : A 2 SER OG : rot 37:sc= 0.645 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.684 USER MOD Single : A 7 LYS NZ :NH3+ 140:sc= 1.39 (180deg=0.183) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0297 (180deg=-0.321) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.768 F(o=-2!,f=-0.77) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -107:sc= -1.49! (180deg=-2.67!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 2:sc= 0.839 USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= 1.7 (180deg=-0.951!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.551 -1.328 -2.333 1.00 1.00 N ATOM 20 CA SER A 2 4.336 -2.567 -2.646 1.00 1.00 C ATOM 21 C SER A 2 5.847 -2.373 -2.492 1.00 1.00 C ATOM 22 O SER A 2 6.457 -1.583 -3.184 1.00 1.00 O ATOM 23 CB SER A 2 3.996 -3.003 -4.091 1.00 1.00 C ATOM 24 OG SER A 2 4.299 -1.876 -4.897 1.00 1.00 O ATOM 0 HA SER A 2 4.056 -3.338 -1.928 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.584 -3.871 -4.390 1.00 1.00 H new ATOM 0 HB3 SER A 2 2.946 -3.282 -4.182 1.00 1.00 H new ATOM 0 HG SER A 2 5.102 -1.433 -4.552 1.00 1.00 H new ATOM 30 N CYS A 3 6.382 -3.124 -1.565 1.00 1.00 N ATOM 31 CA CYS A 3 7.849 -3.061 -1.274 1.00 1.00 C ATOM 32 C CYS A 3 8.543 -4.401 -1.578 1.00 1.00 C ATOM 33 O CYS A 3 7.873 -5.396 -1.765 1.00 1.00 O ATOM 34 CB CYS A 3 7.993 -2.678 0.167 1.00 1.00 C ATOM 35 SG CYS A 3 9.663 -2.736 0.848 1.00 1.00 S ATOM 0 H CYS A 3 5.861 -3.786 -0.990 1.00 1.00 H new ATOM 0 HA CYS A 3 8.335 -2.324 -1.914 1.00 1.00 H new ATOM 0 HB2 CYS A 3 7.608 -1.666 0.292 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.359 -3.336 0.761 1.00 1.00 H new ATOM 40 N THR A 4 9.856 -4.413 -1.613 1.00 1.00 N ATOM 41 CA THR A 4 10.593 -5.688 -1.907 1.00 1.00 C ATOM 42 C THR A 4 11.441 -6.186 -0.733 1.00 1.00 C ATOM 43 O THR A 4 11.408 -7.357 -0.404 1.00 1.00 O ATOM 44 CB THR A 4 11.489 -5.446 -3.144 1.00 1.00 C ATOM 45 OG1 THR A 4 10.594 -5.066 -4.183 1.00 1.00 O ATOM 46 CG2 THR A 4 12.118 -6.758 -3.660 1.00 1.00 C ATOM 0 H THR A 4 10.448 -3.598 -1.451 1.00 1.00 H new ATOM 0 HA THR A 4 9.856 -6.469 -2.093 1.00 1.00 H new ATOM 0 HB THR A 4 12.267 -4.728 -2.887 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.100 -4.894 -5.004 1.00 1.00 H new ATOM 0 HG21 THR A 4 12.740 -6.546 -4.529 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.731 -7.201 -2.875 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.328 -7.455 -3.940 1.00 1.00 H new ATOM 54 N GLY A 5 12.174 -5.280 -0.137 1.00 1.00 N ATOM 55 CA GLY A 5 13.047 -5.632 1.014 1.00 1.00 C ATOM 56 C GLY A 5 12.999 -4.606 2.149 1.00 1.00 C ATOM 57 O GLY A 5 12.370 -3.566 2.056 1.00 1.00 O ATOM 0 H GLY A 5 12.202 -4.297 -0.407 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.749 -6.606 1.402 1.00 1.00 H new ATOM 0 HA3 GLY A 5 14.075 -5.729 0.665 1.00 1.00 H new ATOM 61 N SER A 6 13.687 -4.942 3.212 1.00 1.00 N ATOM 62 CA SER A 6 13.739 -4.037 4.396 1.00 1.00 C ATOM 63 C SER A 6 14.373 -2.724 3.908 1.00 1.00 C ATOM 64 O SER A 6 13.783 -1.675 4.054 1.00 1.00 O ATOM 65 CB SER A 6 14.585 -4.718 5.500 1.00 1.00 C ATOM 66 OG SER A 6 15.786 -5.127 4.860 1.00 1.00 O ATOM 0 H SER A 6 14.216 -5.809 3.309 1.00 1.00 H new ATOM 0 HA SER A 6 12.756 -3.832 4.820 1.00 1.00 H new ATOM 0 HB2 SER A 6 14.792 -4.028 6.318 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.058 -5.571 5.928 1.00 1.00 H new ATOM 0 HG SER A 6 16.370 -5.567 5.512 1.00 1.00 H new ATOM 72 N LYS A 7 15.550 -2.838 3.340 1.00 1.00 N ATOM 73 CA LYS A 7 16.306 -1.659 2.800 1.00 1.00 C ATOM 74 C LYS A 7 15.371 -0.780 1.957 1.00 1.00 C ATOM 75 O LYS A 7 15.437 0.418 2.001 1.00 1.00 O ATOM 76 CB LYS A 7 17.467 -2.157 1.926 1.00 1.00 C ATOM 77 CG LYS A 7 18.342 -3.251 2.612 1.00 1.00 C ATOM 78 CD LYS A 7 19.059 -2.784 3.907 1.00 1.00 C ATOM 79 CE LYS A 7 18.127 -2.778 5.139 1.00 1.00 C ATOM 80 NZ LYS A 7 18.945 -2.587 6.370 1.00 1.00 N ATOM 0 H LYS A 7 16.034 -3.728 3.224 1.00 1.00 H new ATOM 0 HA LYS A 7 16.697 -1.071 3.630 1.00 1.00 H new ATOM 0 HB2 LYS A 7 17.064 -2.557 0.995 1.00 1.00 H new ATOM 0 HB3 LYS A 7 18.100 -1.310 1.661 1.00 1.00 H new ATOM 0 HG2 LYS A 7 17.710 -4.107 2.850 1.00 1.00 H new ATOM 0 HG3 LYS A 7 19.092 -3.597 1.901 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.908 -3.439 4.103 1.00 1.00 H new ATOM 0 HD3 LYS A 7 19.458 -1.781 3.754 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.391 -1.979 5.049 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.574 -3.716 5.197 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 18.447 -1.948 7.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 19.096 -3.506 6.833 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 19.864 -2.173 6.115 1.00 1.00 H new ATOM 94 N ASP A 8 14.522 -1.437 1.209 1.00 1.00 N ATOM 95 CA ASP A 8 13.551 -0.708 0.346 1.00 1.00 C ATOM 96 C ASP A 8 12.581 0.050 1.248 1.00 1.00 C ATOM 97 O ASP A 8 12.324 1.210 1.026 1.00 1.00 O ATOM 98 CB ASP A 8 12.809 -1.707 -0.496 1.00 1.00 C ATOM 99 CG ASP A 8 13.778 -2.387 -1.477 1.00 1.00 C ATOM 100 OD1 ASP A 8 14.190 -1.703 -2.399 1.00 1.00 O ATOM 101 OD2 ASP A 8 14.056 -3.554 -1.252 1.00 1.00 O ATOM 0 H ASP A 8 14.461 -2.454 1.160 1.00 1.00 H new ATOM 0 HA ASP A 8 14.063 -0.003 -0.308 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.339 -2.455 0.142 1.00 1.00 H new ATOM 0 HB3 ASP A 8 12.010 -1.210 -1.046 1.00 1.00 H new ATOM 106 N CYS A 9 12.075 -0.630 2.244 1.00 1.00 N ATOM 107 CA CYS A 9 11.112 0.013 3.195 1.00 1.00 C ATOM 108 C CYS A 9 11.781 1.041 4.126 1.00 1.00 C ATOM 109 O CYS A 9 11.100 1.842 4.738 1.00 1.00 O ATOM 110 CB CYS A 9 10.450 -1.045 4.052 1.00 1.00 C ATOM 111 SG CYS A 9 9.069 -0.482 5.077 1.00 1.00 S ATOM 0 H CYS A 9 12.287 -1.608 2.443 1.00 1.00 H new ATOM 0 HA CYS A 9 10.380 0.539 2.582 1.00 1.00 H new ATOM 0 HB2 CYS A 9 10.092 -1.842 3.400 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.206 -1.482 4.704 1.00 1.00 H new ATOM 116 N TYR A 10 13.089 0.999 4.202 1.00 1.00 N ATOM 117 CA TYR A 10 13.871 1.943 5.069 1.00 1.00 C ATOM 118 C TYR A 10 13.856 3.391 4.574 1.00 1.00 C ATOM 119 O TYR A 10 13.888 4.302 5.376 1.00 1.00 O ATOM 120 CB TYR A 10 15.312 1.445 5.139 1.00 1.00 C ATOM 121 CG TYR A 10 15.498 0.344 6.213 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.505 -0.554 6.531 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.706 0.256 6.878 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.720 -1.528 7.485 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.916 -0.700 7.833 1.00 1.00 C ATOM 126 CZ TYR A 10 15.927 -1.604 8.141 1.00 1.00 C ATOM 127 OH TYR A 10 16.149 -2.576 9.099 1.00 1.00 O ATOM 0 H TYR A 10 13.664 0.333 3.686 1.00 1.00 H new ATOM 0 HA TYR A 10 13.396 1.953 6.050 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.607 1.054 4.165 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.974 2.282 5.361 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.550 -0.496 6.030 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.496 0.953 6.640 1.00 1.00 H new ATOM 0 HE1 TYR A 10 13.937 -2.234 7.718 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.864 -0.745 8.348 1.00 1.00 H new ATOM 0 HH TYR A 10 17.056 -2.481 9.458 1.00 1.00 H new ATOM 137 N ALA A 11 13.815 3.571 3.280 1.00 1.00 N ATOM 138 CA ALA A 11 13.795 4.958 2.718 1.00 1.00 C ATOM 139 C ALA A 11 12.471 5.686 3.078 1.00 1.00 C ATOM 140 O ALA A 11 12.531 6.810 3.543 1.00 1.00 O ATOM 141 CB ALA A 11 13.974 4.875 1.188 1.00 1.00 C ATOM 0 H ALA A 11 13.794 2.822 2.588 1.00 1.00 H new ATOM 0 HA ALA A 11 14.611 5.536 3.152 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.961 5.880 0.765 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.926 4.397 0.958 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.161 4.290 0.758 1.00 1.00 H new ATOM 147 N PRO A 12 11.323 5.064 2.875 1.00 1.00 N ATOM 148 CA PRO A 12 10.006 5.681 3.188 1.00 1.00 C ATOM 149 C PRO A 12 9.947 5.684 4.710 1.00 1.00 C ATOM 150 O PRO A 12 9.581 6.679 5.292 1.00 1.00 O ATOM 151 CB PRO A 12 8.980 4.773 2.515 1.00 1.00 C ATOM 152 CG PRO A 12 9.642 3.396 2.662 1.00 1.00 C ATOM 153 CD PRO A 12 11.130 3.687 2.346 1.00 1.00 C ATOM 0 HA PRO A 12 9.830 6.698 2.837 1.00 1.00 H new ATOM 0 HB2 PRO A 12 8.009 4.816 3.009 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.819 5.041 1.471 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.515 2.992 3.667 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.218 2.669 1.970 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.793 2.971 2.832 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.333 3.634 1.276 1.00 1.00 H new ATOM 161 N CYS A 13 10.301 4.562 5.296 1.00 1.00 N ATOM 162 CA CYS A 13 10.304 4.440 6.809 1.00 1.00 C ATOM 163 C CYS A 13 10.911 5.691 7.454 1.00 1.00 C ATOM 164 O CYS A 13 10.314 6.382 8.261 1.00 1.00 O ATOM 165 CB CYS A 13 11.133 3.224 7.180 1.00 1.00 C ATOM 166 SG CYS A 13 11.958 3.068 8.783 1.00 1.00 S ATOM 0 H CYS A 13 10.590 3.719 4.799 1.00 1.00 H new ATOM 0 HA CYS A 13 9.281 4.336 7.170 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.480 2.357 7.079 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.908 3.130 6.419 1.00 1.00 H new ATOM 171 N ARG A 14 12.127 5.879 7.023 1.00 1.00 N ATOM 172 CA ARG A 14 12.971 7.023 7.470 1.00 1.00 C ATOM 173 C ARG A 14 12.260 8.343 7.164 1.00 1.00 C ATOM 174 O ARG A 14 11.958 9.103 8.065 1.00 1.00 O ATOM 175 CB ARG A 14 14.304 6.938 6.748 1.00 1.00 C ATOM 176 CG ARG A 14 15.234 8.027 7.130 1.00 1.00 C ATOM 177 CD ARG A 14 16.589 7.852 6.426 1.00 1.00 C ATOM 178 NE ARG A 14 17.476 8.977 6.847 1.00 1.00 N ATOM 179 CZ ARG A 14 18.594 8.727 7.476 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.560 8.523 8.764 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.706 8.691 6.795 1.00 1.00 N ATOM 0 H ARG A 14 12.587 5.262 6.353 1.00 1.00 H new ATOM 0 HA ARG A 14 13.140 6.980 8.546 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.769 5.976 6.965 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.132 6.974 5.672 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.802 8.992 6.864 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.377 8.028 8.211 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.036 6.894 6.692 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.459 7.853 5.344 1.00 1.00 H new ATOM 0 HE ARG A 14 17.209 9.940 6.644 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.671 8.560 9.263 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.422 8.326 9.272 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.693 8.856 5.789 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.588 8.497 7.269 1.00 1.00 H new ATOM 195 N LYS A 15 12.025 8.554 5.891 1.00 1.00 N ATOM 196 CA LYS A 15 11.338 9.791 5.406 1.00 1.00 C ATOM 197 C LYS A 15 10.106 10.165 6.256 1.00 1.00 C ATOM 198 O LYS A 15 9.925 11.306 6.634 1.00 1.00 O ATOM 199 CB LYS A 15 10.919 9.562 3.937 1.00 1.00 C ATOM 200 CG LYS A 15 10.265 10.843 3.354 1.00 1.00 C ATOM 201 CD LYS A 15 9.858 10.633 1.873 1.00 1.00 C ATOM 202 CE LYS A 15 8.784 9.529 1.727 1.00 1.00 C ATOM 203 NZ LYS A 15 7.576 9.859 2.535 1.00 1.00 N ATOM 0 H LYS A 15 12.288 7.903 5.151 1.00 1.00 H new ATOM 0 HA LYS A 15 12.033 10.626 5.492 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.790 9.288 3.342 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.218 8.729 3.878 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.386 11.107 3.943 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.962 11.678 3.429 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.476 11.569 1.464 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.738 10.365 1.288 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.508 9.420 0.678 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.193 8.572 2.050 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.787 9.245 2.247 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.781 9.708 3.543 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.315 10.854 2.379 1.00 1.00 H new ATOM 217 N GLN A 16 9.307 9.166 6.523 1.00 1.00 N ATOM 218 CA GLN A 16 8.061 9.337 7.321 1.00 1.00 C ATOM 219 C GLN A 16 8.306 9.608 8.806 1.00 1.00 C ATOM 220 O GLN A 16 8.014 10.675 9.311 1.00 1.00 O ATOM 221 CB GLN A 16 7.200 8.055 7.181 1.00 1.00 C ATOM 222 CG GLN A 16 5.794 8.301 7.770 1.00 1.00 C ATOM 223 CD GLN A 16 4.950 7.028 7.619 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.481 6.453 8.692 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.710 6.546 6.531 1.00 1.00 N flip ATOM 0 H GLN A 16 9.474 8.210 6.210 1.00 1.00 H new ATOM 0 HA GLN A 16 7.553 10.216 6.924 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.120 7.773 6.131 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.681 7.225 7.699 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.871 8.577 8.822 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.313 9.133 7.256 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.072 6.988 5.686 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.146 5.699 6.462 1.00 1.00 H new ATOM 234 N THR A 17 8.842 8.596 9.435 1.00 1.00 N ATOM 235 CA THR A 17 9.152 8.619 10.878 1.00 1.00 C ATOM 236 C THR A 17 10.580 8.234 11.285 1.00 1.00 C ATOM 237 O THR A 17 11.229 8.988 11.986 1.00 1.00 O ATOM 238 CB THR A 17 8.084 7.694 11.537 1.00 1.00 C ATOM 239 OG1 THR A 17 8.533 7.386 12.851 1.00 1.00 O ATOM 240 CG2 THR A 17 7.939 6.342 10.788 1.00 1.00 C ATOM 0 H THR A 17 9.085 7.718 8.976 1.00 1.00 H new ATOM 0 HA THR A 17 9.109 9.651 11.226 1.00 1.00 H new ATOM 0 HB THR A 17 7.127 8.215 11.517 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.879 6.805 13.292 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.184 5.731 11.283 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.637 6.528 9.757 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.894 5.817 10.797 1.00 1.00 H new ATOM 248 N GLY A 18 11.033 7.087 10.840 1.00 1.00 N ATOM 249 CA GLY A 18 12.409 6.628 11.199 1.00 1.00 C ATOM 250 C GLY A 18 12.254 5.384 12.070 1.00 1.00 C ATOM 251 O GLY A 18 12.534 5.405 13.252 1.00 1.00 O ATOM 0 H GLY A 18 10.507 6.449 10.243 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.986 6.401 10.302 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.948 7.409 11.735 1.00 1.00 H new ATOM 255 N CYS A 19 11.800 4.335 11.433 1.00 1.00 N ATOM 256 CA CYS A 19 11.583 3.036 12.132 1.00 1.00 C ATOM 257 C CYS A 19 12.929 2.276 12.182 1.00 1.00 C ATOM 258 O CYS A 19 13.736 2.438 11.284 1.00 1.00 O ATOM 259 CB CYS A 19 10.543 2.229 11.337 1.00 1.00 C ATOM 260 SG CYS A 19 11.116 1.520 9.768 1.00 1.00 S ATOM 0 H CYS A 19 11.567 4.326 10.440 1.00 1.00 H new ATOM 0 HA CYS A 19 11.221 3.191 13.148 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.182 1.418 11.969 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.691 2.876 11.131 1.00 1.00 H new ATOM 265 N PRO A 20 13.153 1.472 13.202 1.00 1.00 N ATOM 266 CA PRO A 20 14.351 0.586 13.283 1.00 1.00 C ATOM 267 C PRO A 20 14.398 -0.348 12.071 1.00 1.00 C ATOM 268 O PRO A 20 15.260 -0.234 11.223 1.00 1.00 O ATOM 269 CB PRO A 20 14.192 -0.108 14.643 1.00 1.00 C ATOM 270 CG PRO A 20 12.658 -0.072 14.891 1.00 1.00 C ATOM 271 CD PRO A 20 12.272 1.313 14.396 1.00 1.00 C ATOM 0 HA PRO A 20 15.311 1.100 13.239 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.571 -1.130 14.619 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.738 0.416 15.427 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.140 -0.858 14.341 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.415 -0.208 15.945 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.216 1.373 14.135 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.459 2.081 15.146 1.00 1.00 H new ATOM 279 N ASN A 21 13.452 -1.251 12.050 1.00 1.00 N ATOM 280 CA ASN A 21 13.324 -2.253 10.963 1.00 1.00 C ATOM 281 C ASN A 21 11.882 -2.225 10.460 1.00 1.00 C ATOM 282 O ASN A 21 11.030 -1.601 11.061 1.00 1.00 O ATOM 283 CB ASN A 21 13.677 -3.650 11.507 1.00 1.00 C ATOM 284 CG ASN A 21 15.147 -3.681 11.951 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.550 -3.007 12.875 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.981 -4.454 11.310 1.00 1.00 N ATOM 0 H ASN A 21 12.738 -1.333 12.774 1.00 1.00 H new ATOM 0 HA ASN A 21 14.005 -2.022 10.144 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.029 -3.897 12.348 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.504 -4.404 10.739 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.962 -4.487 11.588 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.652 -5.025 10.531 1.00 1.00 H new ATOM 293 N ALA A 22 11.652 -2.898 9.363 1.00 1.00 N ATOM 294 CA ALA A 22 10.277 -2.947 8.773 1.00 1.00 C ATOM 295 C ALA A 22 9.970 -4.334 8.191 1.00 1.00 C ATOM 296 O ALA A 22 10.872 -5.122 7.980 1.00 1.00 O ATOM 297 CB ALA A 22 10.210 -1.879 7.689 1.00 1.00 C ATOM 0 H ALA A 22 12.360 -3.419 8.846 1.00 1.00 H new ATOM 0 HA ALA A 22 9.530 -2.759 9.544 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.219 -1.884 7.234 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.402 -0.901 8.130 1.00 1.00 H new ATOM 0 HB3 ALA A 22 10.961 -2.087 6.926 1.00 1.00 H new ATOM 303 N LYS A 23 8.702 -4.588 7.951 1.00 1.00 N ATOM 304 CA LYS A 23 8.288 -5.912 7.371 1.00 1.00 C ATOM 305 C LYS A 23 7.743 -5.544 5.982 1.00 1.00 C ATOM 306 O LYS A 23 6.586 -5.219 5.802 1.00 1.00 O ATOM 307 CB LYS A 23 7.165 -6.583 8.221 1.00 1.00 C ATOM 308 CG LYS A 23 7.351 -8.135 8.258 1.00 1.00 C ATOM 309 CD LYS A 23 7.661 -8.789 6.882 1.00 1.00 C ATOM 310 CE LYS A 23 6.480 -8.675 5.923 1.00 1.00 C ATOM 311 NZ LYS A 23 6.867 -9.240 4.597 1.00 1.00 N ATOM 0 H LYS A 23 7.937 -3.938 8.131 1.00 1.00 H new ATOM 0 HA LYS A 23 9.113 -6.624 7.343 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.184 -6.185 9.236 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.189 -6.339 7.801 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.161 -8.373 8.948 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.445 -8.586 8.662 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.535 -8.311 6.441 1.00 1.00 H new ATOM 0 HD3 LYS A 23 7.912 -9.840 7.027 1.00 1.00 H new ATOM 0 HE2 LYS A 23 5.619 -9.211 6.323 1.00 1.00 H new ATOM 0 HE3 LYS A 23 6.184 -7.632 5.815 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 6.998 -8.466 3.915 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 7.755 -9.772 4.692 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 6.117 -9.876 4.259 1.00 1.00 H new ATOM 325 N CYS A 24 8.637 -5.622 5.039 1.00 1.00 N ATOM 326 CA CYS A 24 8.330 -5.300 3.614 1.00 1.00 C ATOM 327 C CYS A 24 7.680 -6.444 2.814 1.00 1.00 C ATOM 328 O CYS A 24 8.276 -7.491 2.655 1.00 1.00 O ATOM 329 CB CYS A 24 9.664 -4.878 3.003 1.00 1.00 C ATOM 330 SG CYS A 24 9.817 -4.715 1.215 1.00 1.00 S ATOM 0 H CYS A 24 9.603 -5.906 5.201 1.00 1.00 H new ATOM 0 HA CYS A 24 7.574 -4.516 3.574 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.933 -3.917 3.442 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.414 -5.599 3.329 1.00 1.00 H new ATOM 335 N ILE A 25 6.472 -6.204 2.341 1.00 1.00 N ATOM 336 CA ILE A 25 5.720 -7.212 1.546 1.00 1.00 C ATOM 337 C ILE A 25 5.541 -6.623 0.129 1.00 1.00 C ATOM 338 O ILE A 25 5.458 -5.415 -0.017 1.00 1.00 O ATOM 339 CB ILE A 25 4.306 -7.471 2.155 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.324 -7.434 3.713 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.882 -8.899 1.723 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.888 -7.348 4.263 1.00 1.00 C ATOM 0 H ILE A 25 5.973 -5.326 2.482 1.00 1.00 H new ATOM 0 HA ILE A 25 6.265 -8.156 1.538 1.00 1.00 H new ATOM 0 HB ILE A 25 3.624 -6.697 1.804 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.815 -8.327 4.099 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.904 -6.577 4.056 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.895 -9.124 2.128 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.849 -8.955 0.635 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.603 -9.623 2.102 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.916 -7.323 5.352 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.410 -6.442 3.892 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.320 -8.218 3.935 1.00 1.00 H new ATOM 354 N ASN A 26 5.451 -7.488 -0.842 1.00 1.00 N ATOM 355 CA ASN A 26 5.285 -7.035 -2.269 1.00 1.00 C ATOM 356 C ASN A 26 3.919 -6.409 -2.569 1.00 1.00 C ATOM 357 O ASN A 26 3.559 -6.183 -3.709 1.00 1.00 O ATOM 358 CB ASN A 26 5.522 -8.255 -3.177 1.00 1.00 C ATOM 359 CG ASN A 26 6.955 -8.765 -2.959 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.921 -8.071 -3.205 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.133 -9.972 -2.496 1.00 1.00 N ATOM 0 H ASN A 26 5.485 -8.500 -0.716 1.00 1.00 H new ATOM 0 HA ASN A 26 6.010 -6.243 -2.456 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.803 -9.041 -2.948 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.374 -7.982 -4.222 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.078 -10.326 -2.343 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.328 -10.562 -2.287 1.00 1.00 H new ATOM 368 N LYS A 27 3.210 -6.151 -1.509 1.00 1.00 N ATOM 369 CA LYS A 27 1.875 -5.542 -1.544 1.00 1.00 C ATOM 370 C LYS A 27 2.034 -4.167 -0.888 1.00 1.00 C ATOM 371 O LYS A 27 1.590 -3.164 -1.415 1.00 1.00 O ATOM 372 CB LYS A 27 0.892 -6.382 -0.720 1.00 1.00 C ATOM 373 CG LYS A 27 1.139 -7.926 -0.810 1.00 1.00 C ATOM 374 CD LYS A 27 1.285 -8.480 -2.249 1.00 1.00 C ATOM 375 CE LYS A 27 0.210 -7.900 -3.154 1.00 1.00 C ATOM 376 NZ LYS A 27 0.198 -8.605 -4.467 1.00 1.00 N ATOM 0 H LYS A 27 3.535 -6.356 -0.564 1.00 1.00 H new ATOM 0 HA LYS A 27 1.492 -5.475 -2.562 1.00 1.00 H new ATOM 0 HB2 LYS A 27 0.955 -6.075 0.324 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.123 -6.167 -1.055 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.042 -8.168 -0.250 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.312 -8.441 -0.320 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.271 -8.233 -2.642 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.210 -9.567 -2.236 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.765 -7.992 -2.676 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.390 -6.836 -3.307 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.542 -8.197 -5.073 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.124 -8.495 -4.928 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 0.004 -9.616 -4.317 1.00 1.00 H new ATOM 390 N SER A 28 2.683 -4.209 0.236 1.00 1.00 N ATOM 391 CA SER A 28 2.969 -3.005 1.084 1.00 1.00 C ATOM 392 C SER A 28 3.927 -3.430 2.185 1.00 1.00 C ATOM 393 O SER A 28 4.176 -4.603 2.376 1.00 1.00 O ATOM 394 CB SER A 28 1.676 -2.468 1.749 1.00 1.00 C ATOM 395 OG SER A 28 0.894 -1.924 0.701 1.00 1.00 O ATOM 0 H SER A 28 3.050 -5.076 0.629 1.00 1.00 H new ATOM 0 HA SER A 28 3.390 -2.220 0.456 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.140 -3.267 2.261 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.908 -1.710 2.497 1.00 1.00 H new ATOM 0 HG SER A 28 1.353 -2.059 -0.154 1.00 1.00 H new ATOM 401 N CYS A 29 4.442 -2.459 2.890 1.00 1.00 N ATOM 402 CA CYS A 29 5.376 -2.756 3.994 1.00 1.00 C ATOM 403 C CYS A 29 4.726 -2.453 5.342 1.00 1.00 C ATOM 404 O CYS A 29 3.646 -1.900 5.413 1.00 1.00 O ATOM 405 CB CYS A 29 6.625 -1.934 3.839 1.00 1.00 C ATOM 406 SG CYS A 29 7.862 -2.098 5.151 1.00 1.00 S ATOM 0 H CYS A 29 4.249 -1.468 2.741 1.00 1.00 H new ATOM 0 HA CYS A 29 5.631 -3.815 3.958 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.094 -2.200 2.892 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.338 -0.885 3.769 1.00 1.00 H new ATOM 411 N LYS A 30 5.434 -2.842 6.368 1.00 1.00 N ATOM 412 CA LYS A 30 4.972 -2.644 7.774 1.00 1.00 C ATOM 413 C LYS A 30 6.038 -1.776 8.453 1.00 1.00 C ATOM 414 O LYS A 30 7.211 -2.083 8.384 1.00 1.00 O ATOM 415 CB LYS A 30 4.856 -4.043 8.421 1.00 1.00 C ATOM 416 CG LYS A 30 3.965 -4.081 9.690 1.00 1.00 C ATOM 417 CD LYS A 30 4.511 -3.242 10.868 1.00 1.00 C ATOM 418 CE LYS A 30 5.923 -3.697 11.287 1.00 1.00 C ATOM 419 NZ LYS A 30 6.371 -2.921 12.477 1.00 1.00 N ATOM 0 H LYS A 30 6.341 -3.303 6.288 1.00 1.00 H new ATOM 0 HA LYS A 30 4.003 -2.152 7.858 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.453 -4.739 7.686 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.854 -4.396 8.680 1.00 1.00 H new ATOM 0 HG2 LYS A 30 2.969 -3.722 9.433 1.00 1.00 H new ATOM 0 HG3 LYS A 30 3.857 -5.116 10.014 1.00 1.00 H new ATOM 0 HD2 LYS A 30 4.537 -2.190 10.584 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.834 -3.326 11.719 1.00 1.00 H new ATOM 0 HE2 LYS A 30 5.918 -4.762 11.517 1.00 1.00 H new ATOM 0 HE3 LYS A 30 6.621 -3.552 10.463 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 7.403 -2.798 12.443 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 5.911 -1.988 12.477 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 6.112 -3.434 13.344 1.00 1.00 H new ATOM 433 N CYS A 31 5.588 -0.725 9.092 1.00 1.00 N ATOM 434 CA CYS A 31 6.507 0.206 9.801 1.00 1.00 C ATOM 435 C CYS A 31 6.424 0.000 11.307 1.00 1.00 C ATOM 436 O CYS A 31 5.383 -0.355 11.826 1.00 1.00 O ATOM 437 CB CYS A 31 6.084 1.639 9.453 1.00 1.00 C ATOM 438 SG CYS A 31 6.783 3.031 10.379 1.00 1.00 S ATOM 0 H CYS A 31 4.602 -0.472 9.151 1.00 1.00 H new ATOM 0 HA CYS A 31 7.535 0.018 9.491 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.314 1.800 8.400 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.000 1.692 9.554 1.00 1.00 H new ATOM 443 N TYR A 32 7.531 0.213 11.967 1.00 1.00 N ATOM 444 CA TYR A 32 7.621 0.051 13.418 1.00 1.00 C ATOM 445 C TYR A 32 7.507 1.437 13.962 1.00 1.00 C ATOM 446 O TYR A 32 6.440 1.808 14.414 1.00 1.00 O ATOM 447 CB TYR A 32 8.962 -0.639 13.598 1.00 1.00 C ATOM 448 CG TYR A 32 8.780 -2.058 14.157 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.203 -2.279 15.393 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.191 -3.146 13.406 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.040 -3.567 15.864 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.028 -4.428 13.878 1.00 1.00 C ATOM 453 CZ TYR A 32 8.451 -4.647 15.110 1.00 1.00 C ATOM 454 OH TYR A 32 8.287 -5.935 15.580 1.00 1.00 O ATOM 0 H TYR A 32 8.403 0.504 11.526 1.00 1.00 H new ATOM 0 HA TYR A 32 6.866 -0.542 13.934 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.483 -0.685 12.641 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.587 -0.056 14.274 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.878 -1.442 15.993 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.645 -2.987 12.439 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.587 -3.730 16.831 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.354 -5.266 13.280 1.00 1.00 H new ATOM 0 HH TYR A 32 8.632 -6.571 14.919 1.00 1.00 H new ATOM 464 N GLY A 33 8.601 2.133 13.900 1.00 1.00 N ATOM 465 CA GLY A 33 8.719 3.516 14.357 1.00 1.00 C ATOM 466 C GLY A 33 7.386 4.225 14.601 1.00 1.00 C ATOM 467 O GLY A 33 7.026 4.544 15.717 1.00 1.00 O ATOM 0 H GLY A 33 9.471 1.759 13.522 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.297 3.531 15.281 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.286 4.082 13.617 1.00 1.00 H new ATOM 471 N CYS A 34 6.744 4.421 13.474 1.00 1.00 N ATOM 472 CA CYS A 34 5.407 5.079 13.323 1.00 1.00 C ATOM 473 C CYS A 34 4.589 5.269 14.615 1.00 1.00 C ATOM 474 O CYS A 34 3.628 4.574 14.883 1.00 1.00 O ATOM 475 CB CYS A 34 4.639 4.229 12.275 1.00 1.00 C ATOM 476 SG CYS A 34 5.244 4.326 10.571 1.00 1.00 S ATOM 0 H CYS A 34 7.132 4.123 12.579 1.00 1.00 H new ATOM 0 HA CYS A 34 5.566 6.110 13.007 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.669 3.186 12.591 1.00 1.00 H new ATOM 0 HB3 CYS A 34 3.593 4.535 12.285 1.00 1.00 H new