USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -86:sc= -0.95 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.867 K(o=-5.8,f=-12!) USER MOD Set 1.3: A 30 CYS SG : rot 68:sc= -3.96 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.344 USER MOD Single : A 11 THR OG1 : rot 93:sc= 1.11 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= 0.083 (180deg=0.027) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.583 X(o=-0.58,f=-0.33) USER MOD Single : A 24 THR OG1 : rot 74:sc= 1.69 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 6.434 -1.055 -0.288 1.00 10.00 N ATOM 31 CA ALA A 3 7.559 -0.178 -0.027 1.00 10.00 C ATOM 32 C ALA A 3 7.269 0.819 1.082 1.00 10.00 C ATOM 33 O ALA A 3 8.070 0.927 1.995 1.00 10.00 O ATOM 34 CB ALA A 3 7.920 0.581 -1.293 1.00 10.00 C ATOM 0 HA ALA A 3 8.390 -0.806 0.296 1.00 10.00 H new ATOM 0 HB1 ALA A 3 8.766 1.239 -1.094 1.00 10.00 H new ATOM 0 HB2 ALA A 3 8.188 -0.127 -2.078 1.00 10.00 H new ATOM 0 HB3 ALA A 3 7.066 1.176 -1.617 1.00 10.00 H new ATOM 40 N GLN A 4 6.112 1.490 1.042 1.00 10.00 N ATOM 41 CA GLN A 4 5.679 2.395 2.111 1.00 10.00 C ATOM 42 C GLN A 4 5.822 1.800 3.527 1.00 10.00 C ATOM 43 O GLN A 4 6.104 2.508 4.485 1.00 10.00 O ATOM 44 CB GLN A 4 4.217 2.794 1.876 1.00 10.00 C ATOM 45 CG GLN A 4 4.078 3.748 0.686 1.00 10.00 C ATOM 46 CD GLN A 4 2.727 4.446 0.689 1.00 10.00 C ATOM 47 OE1 GLN A 4 1.675 3.829 0.789 1.00 10.00 O ATOM 48 NE2 GLN A 4 2.741 5.759 0.645 1.00 10.00 N ATOM 0 H GLN A 4 5.451 1.421 0.268 1.00 10.00 H new ATOM 0 HA GLN A 4 6.339 3.262 2.070 1.00 10.00 H new ATOM 0 HB2 GLN A 4 3.619 1.900 1.698 1.00 10.00 H new ATOM 0 HB3 GLN A 4 3.820 3.270 2.773 1.00 10.00 H new ATOM 0 HG2 GLN A 4 4.874 4.492 0.720 1.00 10.00 H new ATOM 0 HG3 GLN A 4 4.200 3.192 -0.244 1.00 10.00 H new ATOM 0 HE21 GLN A 4 3.627 6.257 0.561 1.00 10.00 H new ATOM 0 HE22 GLN A 4 1.866 6.280 0.694 1.00 10.00 H new ATOM 57 N PHE A 5 5.641 0.486 3.652 1.00 10.00 N ATOM 58 CA PHE A 5 5.852 -0.306 4.864 1.00 10.00 C ATOM 59 C PHE A 5 7.307 -0.789 4.944 1.00 10.00 C ATOM 60 O PHE A 5 7.886 -0.705 6.011 1.00 10.00 O ATOM 61 CB PHE A 5 4.990 -1.544 4.723 1.00 10.00 C ATOM 62 CG PHE A 5 4.879 -2.277 6.009 1.00 10.00 C ATOM 63 CD1 PHE A 5 5.843 -3.236 6.377 1.00 10.00 C ATOM 64 CD2 PHE A 5 3.799 -1.978 6.838 1.00 10.00 C ATOM 65 CE1 PHE A 5 5.700 -3.914 7.594 1.00 10.00 C ATOM 66 CE2 PHE A 5 3.662 -2.671 8.040 1.00 10.00 C ATOM 67 CZ PHE A 5 4.616 -3.622 8.436 1.00 10.00 C ATOM 0 H PHE A 5 5.326 -0.086 2.868 1.00 10.00 H new ATOM 0 HA PHE A 5 5.614 0.292 5.744 1.00 10.00 H new ATOM 0 HB2 PHE A 5 3.996 -1.260 4.378 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.415 -2.201 3.964 1.00 10.00 H new ATOM 0 HD1 PHE A 5 6.681 -3.446 5.729 1.00 10.00 H new ATOM 0 HD2 PHE A 5 3.081 -1.223 6.554 1.00 10.00 H new ATOM 0 HE1 PHE A 5 6.424 -4.661 7.884 1.00 10.00 H new ATOM 0 HE2 PHE A 5 2.811 -2.474 8.675 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.516 -4.127 9.385 1.00 10.00 H new ATOM 77 N LYS A 6 7.939 -1.263 3.855 1.00 10.00 N ATOM 78 CA LYS A 6 9.353 -1.672 3.844 1.00 10.00 C ATOM 79 C LYS A 6 10.263 -0.552 4.309 1.00 10.00 C ATOM 80 O LYS A 6 11.278 -0.826 4.922 1.00 10.00 O ATOM 81 CB LYS A 6 9.782 -2.168 2.452 1.00 10.00 C ATOM 82 CG LYS A 6 10.322 -3.599 2.537 1.00 10.00 C ATOM 83 CD LYS A 6 10.931 -4.032 1.199 1.00 10.00 C ATOM 84 CE LYS A 6 12.447 -3.801 1.207 1.00 10.00 C ATOM 85 NZ LYS A 6 12.994 -3.861 -0.166 1.00 10.00 N ATOM 0 H LYS A 6 7.478 -1.373 2.952 1.00 10.00 H new ATOM 0 HA LYS A 6 9.450 -2.499 4.547 1.00 10.00 H new ATOM 0 HB2 LYS A 6 8.933 -2.133 1.769 1.00 10.00 H new ATOM 0 HB3 LYS A 6 10.547 -1.508 2.044 1.00 10.00 H new ATOM 0 HG2 LYS A 6 11.076 -3.662 3.322 1.00 10.00 H new ATOM 0 HG3 LYS A 6 9.517 -4.280 2.813 1.00 10.00 H new ATOM 0 HD2 LYS A 6 10.717 -5.085 1.018 1.00 10.00 H new ATOM 0 HD3 LYS A 6 10.474 -3.470 0.384 1.00 10.00 H new ATOM 0 HE2 LYS A 6 12.669 -2.830 1.650 1.00 10.00 H new ATOM 0 HE3 LYS A 6 12.931 -4.554 1.829 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 14.021 -3.702 -0.138 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 12.800 -4.797 -0.577 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 12.546 -3.127 -0.751 1.00 10.00 H new ATOM 99 N GLU A 7 9.870 0.693 4.076 1.00 10.00 N ATOM 100 CA GLU A 7 10.570 1.858 4.562 1.00 10.00 C ATOM 101 C GLU A 7 10.271 2.101 6.024 1.00 10.00 C ATOM 102 O GLU A 7 11.173 2.464 6.749 1.00 10.00 O ATOM 103 CB GLU A 7 10.210 3.113 3.752 1.00 10.00 C ATOM 104 CG GLU A 7 11.461 3.728 3.112 1.00 10.00 C ATOM 105 CD GLU A 7 11.404 5.254 3.171 1.00 10.00 C ATOM 106 OE1 GLU A 7 11.827 5.801 4.212 1.00 10.00 O ATOM 107 OE2 GLU A 7 10.902 5.848 2.189 1.00 10.00 O ATOM 0 H GLU A 7 9.037 0.918 3.532 1.00 10.00 H new ATOM 0 HA GLU A 7 11.635 1.660 4.442 1.00 10.00 H new ATOM 0 HB2 GLU A 7 9.489 2.856 2.976 1.00 10.00 H new ATOM 0 HB3 GLU A 7 9.731 3.846 4.402 1.00 10.00 H new ATOM 0 HG2 GLU A 7 12.352 3.372 3.629 1.00 10.00 H new ATOM 0 HG3 GLU A 7 11.543 3.402 2.075 1.00 10.00 H new ATOM 114 N CYS A 8 9.052 1.846 6.490 1.00 10.00 N ATOM 115 CA CYS A 8 8.734 1.967 7.897 1.00 10.00 C ATOM 116 C CYS A 8 9.409 0.864 8.676 1.00 10.00 C ATOM 117 O CYS A 8 9.987 1.156 9.682 1.00 10.00 O ATOM 118 CB CYS A 8 7.229 1.882 8.104 1.00 10.00 C ATOM 119 SG CYS A 8 6.630 2.954 9.432 1.00 10.00 S ATOM 0 H CYS A 8 8.269 1.553 5.905 1.00 10.00 H new ATOM 0 HA CYS A 8 9.092 2.933 8.252 1.00 10.00 H new ATOM 0 HB2 CYS A 8 6.725 2.149 7.175 1.00 10.00 H new ATOM 0 HB3 CYS A 8 6.957 0.850 8.328 1.00 10.00 H new ATOM 124 N TYR A 9 9.417 -0.377 8.227 1.00 10.00 N ATOM 125 CA TYR A 9 10.065 -1.500 8.879 1.00 10.00 C ATOM 126 C TYR A 9 11.568 -1.297 8.979 1.00 10.00 C ATOM 127 O TYR A 9 12.125 -1.403 10.067 1.00 10.00 O ATOM 128 CB TYR A 9 9.770 -2.740 8.040 1.00 10.00 C ATOM 129 CG TYR A 9 10.017 -4.033 8.762 1.00 10.00 C ATOM 130 CD1 TYR A 9 11.318 -4.555 8.881 1.00 10.00 C ATOM 131 CD2 TYR A 9 8.928 -4.728 9.303 1.00 10.00 C ATOM 132 CE1 TYR A 9 11.516 -5.790 9.520 1.00 10.00 C ATOM 133 CE2 TYR A 9 9.137 -5.957 9.933 1.00 10.00 C ATOM 134 CZ TYR A 9 10.414 -6.498 10.056 1.00 10.00 C ATOM 135 OH TYR A 9 10.517 -7.719 10.637 1.00 10.00 O ATOM 0 H TYR A 9 8.951 -0.642 7.359 1.00 10.00 H new ATOM 0 HA TYR A 9 9.685 -1.603 9.895 1.00 10.00 H new ATOM 0 HB2 TYR A 9 8.730 -2.709 7.716 1.00 10.00 H new ATOM 0 HB3 TYR A 9 10.385 -2.714 7.141 1.00 10.00 H new ATOM 0 HD1 TYR A 9 12.160 -4.009 8.483 1.00 10.00 H new ATOM 0 HD2 TYR A 9 7.932 -4.316 9.233 1.00 10.00 H new ATOM 0 HE1 TYR A 9 12.512 -6.200 9.603 1.00 10.00 H new ATOM 0 HE2 TYR A 9 8.292 -6.498 10.332 1.00 10.00 H new ATOM 0 HH TYR A 9 9.632 -8.015 10.935 1.00 10.00 H new ATOM 145 N ASP A 10 12.215 -0.984 7.853 1.00 10.00 N ATOM 146 CA ASP A 10 13.660 -0.755 7.793 1.00 10.00 C ATOM 147 C ASP A 10 14.041 0.425 8.686 1.00 10.00 C ATOM 148 O ASP A 10 14.878 0.321 9.589 1.00 10.00 O ATOM 149 CB ASP A 10 14.084 -0.462 6.343 1.00 10.00 C ATOM 150 CG ASP A 10 15.523 -0.869 6.053 1.00 10.00 C ATOM 151 OD1 ASP A 10 15.794 -2.088 6.126 1.00 10.00 O ATOM 152 OD2 ASP A 10 16.336 0.030 5.753 1.00 10.00 O ATOM 0 H ASP A 10 11.747 -0.882 6.952 1.00 10.00 H new ATOM 0 HA ASP A 10 14.173 -1.650 8.145 1.00 10.00 H new ATOM 0 HB2 ASP A 10 13.418 -0.990 5.661 1.00 10.00 H new ATOM 0 HB3 ASP A 10 13.966 0.603 6.143 1.00 10.00 H new ATOM 157 N THR A 11 13.354 1.548 8.469 1.00 10.00 N ATOM 158 CA THR A 11 13.589 2.793 9.191 1.00 10.00 C ATOM 159 C THR A 11 13.252 2.627 10.664 1.00 10.00 C ATOM 160 O THR A 11 14.063 2.982 11.516 1.00 10.00 O ATOM 161 CB THR A 11 12.786 3.937 8.575 1.00 10.00 C ATOM 162 OG1 THR A 11 13.194 4.085 7.239 1.00 10.00 O ATOM 163 CG2 THR A 11 13.057 5.294 9.188 1.00 10.00 C ATOM 0 H THR A 11 12.609 1.616 7.776 1.00 10.00 H new ATOM 0 HA THR A 11 14.647 3.042 9.109 1.00 10.00 H new ATOM 0 HB THR A 11 11.740 3.671 8.725 1.00 10.00 H new ATOM 0 HG1 THR A 11 12.607 3.558 6.657 1.00 10.00 H new ATOM 0 HG21 THR A 11 12.445 6.047 8.691 1.00 10.00 H new ATOM 0 HG22 THR A 11 12.811 5.269 10.250 1.00 10.00 H new ATOM 0 HG23 THR A 11 14.111 5.545 9.066 1.00 10.00 H new ATOM 171 N CYS A 12 12.110 2.012 10.980 1.00 10.00 N ATOM 172 CA CYS A 12 11.691 1.702 12.340 1.00 10.00 C ATOM 173 C CYS A 12 12.772 0.857 12.985 1.00 10.00 C ATOM 174 O CYS A 12 13.248 1.213 14.052 1.00 10.00 O ATOM 175 CB CYS A 12 10.309 1.033 12.384 1.00 10.00 C ATOM 176 SG CYS A 12 9.478 0.987 13.967 1.00 10.00 S ATOM 0 H CYS A 12 11.437 1.710 10.276 1.00 10.00 H new ATOM 0 HA CYS A 12 11.572 2.625 12.908 1.00 10.00 H new ATOM 0 HB2 CYS A 12 9.660 1.549 11.676 1.00 10.00 H new ATOM 0 HB3 CYS A 12 10.417 0.008 12.029 1.00 10.00 H new ATOM 0 HG CYS A 12 9.862 -0.064 14.629 1.00 10.00 H new ATOM 181 N HIS A 13 13.298 -0.162 12.286 1.00 10.00 N ATOM 182 CA HIS A 13 14.413 -0.976 12.752 1.00 10.00 C ATOM 183 C HIS A 13 15.600 -0.133 13.137 1.00 10.00 C ATOM 184 O HIS A 13 16.248 -0.456 14.118 1.00 10.00 O ATOM 185 CB HIS A 13 14.841 -2.002 11.714 1.00 10.00 C ATOM 186 CG HIS A 13 15.373 -3.245 12.344 1.00 10.00 C ATOM 187 ND1 HIS A 13 16.707 -3.571 12.418 1.00 10.00 N ATOM 188 CD2 HIS A 13 14.627 -4.254 12.882 1.00 10.00 C ATOM 189 CE1 HIS A 13 16.780 -4.781 12.983 1.00 10.00 C ATOM 190 NE2 HIS A 13 15.535 -5.205 13.282 1.00 10.00 N ATOM 0 H HIS A 13 12.950 -0.441 11.369 1.00 10.00 H new ATOM 0 HA HIS A 13 14.053 -1.502 13.636 1.00 10.00 H new ATOM 0 HB2 HIS A 13 13.991 -2.252 11.080 1.00 10.00 H new ATOM 0 HB3 HIS A 13 15.604 -1.568 11.068 1.00 10.00 H new ATOM 0 HD2 HIS A 13 13.552 -4.296 12.974 1.00 10.00 H new ATOM 0 HE1 HIS A 13 17.691 -5.331 13.170 1.00 10.00 H new ATOM 0 HE2 HIS A 13 15.304 -6.090 13.733 1.00 10.00 H new ATOM 199 N LYS A 14 15.913 0.919 12.394 1.00 10.00 N ATOM 200 CA LYS A 14 16.976 1.850 12.749 1.00 10.00 C ATOM 201 C LYS A 14 16.812 2.415 14.153 1.00 10.00 C ATOM 202 O LYS A 14 17.674 2.163 14.992 1.00 10.00 O ATOM 203 CB LYS A 14 17.034 2.961 11.699 1.00 10.00 C ATOM 204 CG LYS A 14 18.484 3.366 11.436 1.00 10.00 C ATOM 205 CD LYS A 14 18.784 4.793 11.915 1.00 10.00 C ATOM 206 CE LYS A 14 20.065 4.825 12.752 1.00 10.00 C ATOM 207 NZ LYS A 14 19.800 4.396 14.154 1.00 10.00 N ATOM 0 H LYS A 14 15.435 1.152 11.524 1.00 10.00 H new ATOM 0 HA LYS A 14 17.922 1.308 12.758 1.00 10.00 H new ATOM 0 HB2 LYS A 14 16.571 2.620 10.773 1.00 10.00 H new ATOM 0 HB3 LYS A 14 16.464 3.825 12.042 1.00 10.00 H new ATOM 0 HG2 LYS A 14 19.152 2.667 11.940 1.00 10.00 H new ATOM 0 HG3 LYS A 14 18.692 3.292 10.369 1.00 10.00 H new ATOM 0 HD2 LYS A 14 18.888 5.456 11.056 1.00 10.00 H new ATOM 0 HD3 LYS A 14 17.948 5.167 12.506 1.00 10.00 H new ATOM 0 HE2 LYS A 14 20.813 4.171 12.303 1.00 10.00 H new ATOM 0 HE3 LYS A 14 20.480 5.833 12.749 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 20.702 4.198 14.633 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 19.298 5.154 14.660 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 19.215 3.536 14.149 1.00 10.00 H new ATOM 221 N GLU A 15 15.755 3.182 14.401 1.00 10.00 N ATOM 222 CA GLU A 15 15.415 3.671 15.746 1.00 10.00 C ATOM 223 C GLU A 15 15.068 2.519 16.718 1.00 10.00 C ATOM 224 O GLU A 15 15.023 2.672 17.930 1.00 10.00 O ATOM 225 CB GLU A 15 14.239 4.648 15.648 1.00 10.00 C ATOM 226 CG GLU A 15 14.166 5.546 16.895 1.00 10.00 C ATOM 227 CD GLU A 15 12.903 6.414 16.906 1.00 10.00 C ATOM 228 OE1 GLU A 15 11.850 5.909 16.452 1.00 10.00 O ATOM 229 OE2 GLU A 15 13.007 7.580 17.350 1.00 10.00 O ATOM 0 H GLU A 15 15.104 3.487 13.677 1.00 10.00 H new ATOM 0 HA GLU A 15 16.292 4.178 16.149 1.00 10.00 H new ATOM 0 HB2 GLU A 15 14.347 5.265 14.756 1.00 10.00 H new ATOM 0 HB3 GLU A 15 13.307 4.092 15.540 1.00 10.00 H new ATOM 0 HG2 GLU A 15 14.186 4.925 17.790 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.047 6.187 16.932 1.00 10.00 H new ATOM 236 N CYS A 16 14.878 1.307 16.207 1.00 10.00 N ATOM 237 CA CYS A 16 14.587 0.148 17.012 1.00 10.00 C ATOM 238 C CYS A 16 15.866 -0.436 17.567 1.00 10.00 C ATOM 239 O CYS A 16 16.030 -0.511 18.767 1.00 10.00 O ATOM 240 CB CYS A 16 13.859 -0.926 16.230 1.00 10.00 C ATOM 241 SG CYS A 16 13.115 -2.166 17.310 1.00 10.00 S ATOM 0 H CYS A 16 14.925 1.110 15.207 1.00 10.00 H new ATOM 0 HA CYS A 16 13.938 0.481 17.822 1.00 10.00 H new ATOM 0 HB2 CYS A 16 13.083 -0.466 15.619 1.00 10.00 H new ATOM 0 HB3 CYS A 16 14.556 -1.412 15.547 1.00 10.00 H new ATOM 246 N SER A 17 16.786 -0.898 16.719 1.00 10.00 N ATOM 247 CA SER A 17 18.103 -1.393 17.098 1.00 10.00 C ATOM 248 C SER A 17 18.848 -0.389 17.971 1.00 10.00 C ATOM 249 O SER A 17 19.684 -0.819 18.751 1.00 10.00 O ATOM 250 CB SER A 17 18.972 -1.633 15.858 1.00 10.00 C ATOM 251 OG SER A 17 19.571 -2.911 15.854 1.00 10.00 O ATOM 0 H SER A 17 16.625 -0.938 15.713 1.00 10.00 H new ATOM 0 HA SER A 17 17.936 -2.321 17.645 1.00 10.00 H new ATOM 0 HB2 SER A 17 18.360 -1.520 14.963 1.00 10.00 H new ATOM 0 HB3 SER A 17 19.750 -0.871 15.811 1.00 10.00 H new ATOM 0 HG SER A 17 20.112 -3.016 15.044 1.00 10.00 H new ATOM 257 N ASP A 18 18.529 0.912 17.876 1.00 10.00 N ATOM 258 CA ASP A 18 19.002 1.946 18.810 1.00 10.00 C ATOM 259 C ASP A 18 18.764 1.569 20.276 1.00 10.00 C ATOM 260 O ASP A 18 19.632 1.760 21.125 1.00 10.00 O ATOM 261 CB ASP A 18 18.305 3.282 18.520 1.00 10.00 C ATOM 262 CG ASP A 18 18.353 4.263 19.702 1.00 10.00 C ATOM 263 OD1 ASP A 18 19.487 4.576 20.117 1.00 10.00 O ATOM 264 OD2 ASP A 18 17.272 4.684 20.163 1.00 10.00 O ATOM 0 H ASP A 18 17.928 1.280 17.139 1.00 10.00 H new ATOM 0 HA ASP A 18 20.077 2.036 18.656 1.00 10.00 H new ATOM 0 HB2 ASP A 18 18.773 3.747 17.652 1.00 10.00 H new ATOM 0 HB3 ASP A 18 17.264 3.091 18.257 1.00 10.00 H new ATOM 269 N LYS A 19 17.642 0.900 20.574 1.00 10.00 N ATOM 270 CA LYS A 19 17.357 0.382 21.899 1.00 10.00 C ATOM 271 C LYS A 19 18.408 -0.602 22.402 1.00 10.00 C ATOM 272 O LYS A 19 18.374 -0.962 23.580 1.00 10.00 O ATOM 273 CB LYS A 19 15.936 -0.209 21.919 1.00 10.00 C ATOM 274 CG LYS A 19 14.963 0.718 22.652 1.00 10.00 C ATOM 275 CD LYS A 19 14.450 0.067 23.942 1.00 10.00 C ATOM 276 CE LYS A 19 14.476 1.071 25.097 1.00 10.00 C ATOM 277 NZ LYS A 19 15.502 0.688 26.100 1.00 10.00 N ATOM 0 H LYS A 19 16.909 0.707 19.892 1.00 10.00 H new ATOM 0 HA LYS A 19 17.404 1.212 22.604 1.00 10.00 H new ATOM 0 HB2 LYS A 19 15.591 -0.369 20.897 1.00 10.00 H new ATOM 0 HB3 LYS A 19 15.951 -1.184 22.406 1.00 10.00 H new ATOM 0 HG2 LYS A 19 15.460 1.659 22.888 1.00 10.00 H new ATOM 0 HG3 LYS A 19 14.122 0.956 22.001 1.00 10.00 H new ATOM 0 HD2 LYS A 19 13.434 -0.298 23.793 1.00 10.00 H new ATOM 0 HD3 LYS A 19 15.066 -0.797 24.190 1.00 10.00 H new ATOM 0 HE2 LYS A 19 14.689 2.069 24.714 1.00 10.00 H new ATOM 0 HE3 LYS A 19 13.495 1.114 25.571 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 15.505 1.381 26.876 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 15.282 -0.255 26.479 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 16.439 0.670 25.649 1.00 10.00 H new ATOM 291 N GLY A 20 19.282 -1.057 21.505 1.00 10.00 N ATOM 292 CA GLY A 20 20.356 -1.999 21.745 1.00 10.00 C ATOM 293 C GLY A 20 19.821 -3.425 21.752 1.00 10.00 C ATOM 294 O GLY A 20 20.471 -4.331 22.262 1.00 10.00 O ATOM 0 H GLY A 20 19.250 -0.753 20.532 1.00 10.00 H new ATOM 0 HA2 GLY A 20 21.119 -1.894 20.974 1.00 10.00 H new ATOM 0 HA3 GLY A 20 20.835 -1.779 22.699 1.00 10.00 H new ATOM 298 N ASN A 21 18.600 -3.625 21.242 1.00 10.00 N ATOM 299 CA ASN A 21 17.995 -4.935 21.141 1.00 10.00 C ATOM 300 C ASN A 21 18.552 -5.726 19.955 1.00 10.00 C ATOM 301 O ASN A 21 19.311 -5.229 19.124 1.00 10.00 O ATOM 302 CB ASN A 21 16.473 -4.788 21.060 1.00 10.00 C ATOM 303 CG ASN A 21 15.810 -5.105 22.381 1.00 10.00 C ATOM 304 OD1 ASN A 21 16.090 -6.087 23.041 1.00 10.00 O ATOM 305 ND2 ASN A 21 14.856 -4.298 22.765 1.00 10.00 N ATOM 0 H ASN A 21 18.010 -2.871 20.889 1.00 10.00 H new ATOM 0 HA ASN A 21 18.245 -5.507 22.035 1.00 10.00 H new ATOM 0 HB2 ASN A 21 16.221 -3.771 20.761 1.00 10.00 H new ATOM 0 HB3 ASN A 21 16.084 -5.452 20.289 1.00 10.00 H new ATOM 0 HD21 ASN A 21 14.340 -4.490 23.624 1.00 10.00 H new ATOM 0 HD22 ASN A 21 14.627 -3.476 22.206 1.00 10.00 H new ATOM 312 N GLY A 22 18.076 -6.961 19.817 1.00 10.00 N ATOM 313 CA GLY A 22 18.425 -7.789 18.675 1.00 10.00 C ATOM 314 C GLY A 22 17.597 -7.435 17.459 1.00 10.00 C ATOM 315 O GLY A 22 16.414 -7.122 17.580 1.00 10.00 O ATOM 0 H GLY A 22 17.447 -7.407 20.485 1.00 10.00 H new ATOM 0 HA2 GLY A 22 19.483 -7.665 18.444 1.00 10.00 H new ATOM 0 HA3 GLY A 22 18.274 -8.839 18.926 1.00 10.00 H new ATOM 319 N PHE A 23 18.211 -7.563 16.281 1.00 10.00 N ATOM 320 CA PHE A 23 17.571 -7.355 14.999 1.00 10.00 C ATOM 321 C PHE A 23 16.268 -8.122 14.921 1.00 10.00 C ATOM 322 O PHE A 23 15.266 -7.500 14.663 1.00 10.00 O ATOM 323 CB PHE A 23 18.518 -7.764 13.864 1.00 10.00 C ATOM 324 CG PHE A 23 18.618 -9.263 13.661 1.00 10.00 C ATOM 325 CD1 PHE A 23 19.317 -10.055 14.590 1.00 10.00 C ATOM 326 CD2 PHE A 23 17.892 -9.888 12.628 1.00 10.00 C ATOM 327 CE1 PHE A 23 19.333 -11.453 14.450 1.00 10.00 C ATOM 328 CE2 PHE A 23 17.906 -11.281 12.487 1.00 10.00 C ATOM 329 CZ PHE A 23 18.644 -12.066 13.388 1.00 10.00 C ATOM 0 H PHE A 23 19.194 -7.822 16.200 1.00 10.00 H new ATOM 0 HA PHE A 23 17.341 -6.295 14.890 1.00 10.00 H new ATOM 0 HB2 PHE A 23 18.179 -7.303 12.936 1.00 10.00 H new ATOM 0 HB3 PHE A 23 19.512 -7.368 14.072 1.00 10.00 H new ATOM 0 HD1 PHE A 23 19.841 -9.588 15.411 1.00 10.00 H new ATOM 0 HD2 PHE A 23 17.319 -9.287 11.938 1.00 10.00 H new ATOM 0 HE1 PHE A 23 19.876 -12.059 15.160 1.00 10.00 H new ATOM 0 HE2 PHE A 23 17.351 -11.750 11.688 1.00 10.00 H new ATOM 0 HZ PHE A 23 18.682 -13.138 13.266 1.00 10.00 H new ATOM 339 N THR A 24 16.257 -9.396 15.291 1.00 10.00 N ATOM 340 CA THR A 24 15.093 -10.267 15.190 1.00 10.00 C ATOM 341 C THR A 24 13.932 -9.712 15.994 1.00 10.00 C ATOM 342 O THR A 24 12.869 -9.426 15.464 1.00 10.00 O ATOM 343 CB THR A 24 15.482 -11.672 15.659 1.00 10.00 C ATOM 344 OG1 THR A 24 15.757 -12.430 14.518 1.00 10.00 O ATOM 345 CG2 THR A 24 14.387 -12.405 16.427 1.00 10.00 C ATOM 0 H THR A 24 17.076 -9.863 15.679 1.00 10.00 H new ATOM 0 HA THR A 24 14.763 -10.320 14.152 1.00 10.00 H new ATOM 0 HB THR A 24 16.329 -11.557 16.336 1.00 10.00 H new ATOM 0 HG1 THR A 24 16.620 -12.155 14.143 1.00 10.00 H new ATOM 0 HG21 THR A 24 14.747 -13.391 16.721 1.00 10.00 H new ATOM 0 HG22 THR A 24 14.123 -11.835 17.317 1.00 10.00 H new ATOM 0 HG23 THR A 24 13.508 -12.514 15.792 1.00 10.00 H new ATOM 353 N PHE A 25 14.134 -9.548 17.299 1.00 10.00 N ATOM 354 CA PHE A 25 13.124 -9.004 18.182 1.00 10.00 C ATOM 355 C PHE A 25 12.647 -7.661 17.667 1.00 10.00 C ATOM 356 O PHE A 25 11.449 -7.454 17.546 1.00 10.00 O ATOM 357 CB PHE A 25 13.748 -8.839 19.561 1.00 10.00 C ATOM 358 CG PHE A 25 12.926 -7.976 20.492 1.00 10.00 C ATOM 359 CD1 PHE A 25 11.798 -8.513 21.136 1.00 10.00 C ATOM 360 CD2 PHE A 25 13.252 -6.618 20.665 1.00 10.00 C ATOM 361 CE1 PHE A 25 11.033 -7.709 21.999 1.00 10.00 C ATOM 362 CE2 PHE A 25 12.470 -5.811 21.509 1.00 10.00 C ATOM 363 CZ PHE A 25 11.380 -6.362 22.198 1.00 10.00 C ATOM 0 H PHE A 25 15.007 -9.791 17.768 1.00 10.00 H new ATOM 0 HA PHE A 25 12.266 -9.674 18.230 1.00 10.00 H new ATOM 0 HB2 PHE A 25 13.881 -9.823 20.012 1.00 10.00 H new ATOM 0 HB3 PHE A 25 14.740 -8.401 19.453 1.00 10.00 H new ATOM 0 HD1 PHE A 25 11.519 -9.543 20.968 1.00 10.00 H new ATOM 0 HD2 PHE A 25 14.102 -6.196 20.150 1.00 10.00 H new ATOM 0 HE1 PHE A 25 10.178 -8.127 22.509 1.00 10.00 H new ATOM 0 HE2 PHE A 25 12.709 -4.764 21.627 1.00 10.00 H new ATOM 0 HZ PHE A 25 10.808 -5.752 22.881 1.00 10.00 H new ATOM 373 N CYS A 26 13.587 -6.775 17.331 1.00 10.00 N ATOM 374 CA CYS A 26 13.268 -5.503 16.748 1.00 10.00 C ATOM 375 C CYS A 26 12.511 -5.664 15.442 1.00 10.00 C ATOM 376 O CYS A 26 11.663 -4.853 15.178 1.00 10.00 O ATOM 377 CB CYS A 26 14.534 -4.676 16.535 1.00 10.00 C ATOM 378 SG CYS A 26 14.685 -3.380 17.771 1.00 10.00 S ATOM 0 H CYS A 26 14.586 -6.934 17.462 1.00 10.00 H new ATOM 0 HA CYS A 26 12.619 -4.973 17.445 1.00 10.00 H new ATOM 0 HB2 CYS A 26 15.407 -5.327 16.579 1.00 10.00 H new ATOM 0 HB3 CYS A 26 14.517 -4.232 15.540 1.00 10.00 H new ATOM 383 N GLU A 27 12.782 -6.687 14.646 1.00 10.00 N ATOM 384 CA GLU A 27 12.120 -7.016 13.394 1.00 10.00 C ATOM 385 C GLU A 27 10.671 -7.351 13.661 1.00 10.00 C ATOM 386 O GLU A 27 9.816 -6.541 13.333 1.00 10.00 O ATOM 387 CB GLU A 27 12.839 -8.176 12.670 1.00 10.00 C ATOM 388 CG GLU A 27 13.491 -7.706 11.375 1.00 10.00 C ATOM 389 CD GLU A 27 14.895 -8.245 11.207 1.00 10.00 C ATOM 390 OE1 GLU A 27 15.029 -9.359 10.661 1.00 10.00 O ATOM 391 OE2 GLU A 27 15.821 -7.531 11.666 1.00 10.00 O ATOM 0 H GLU A 27 13.520 -7.354 14.873 1.00 10.00 H new ATOM 0 HA GLU A 27 12.164 -6.150 12.734 1.00 10.00 H new ATOM 0 HB2 GLU A 27 13.597 -8.602 13.327 1.00 10.00 H new ATOM 0 HB3 GLU A 27 12.124 -8.969 12.452 1.00 10.00 H new ATOM 0 HG2 GLU A 27 12.880 -8.021 10.529 1.00 10.00 H new ATOM 0 HG3 GLU A 27 13.519 -6.616 11.360 1.00 10.00 H new ATOM 398 N MET A 28 10.405 -8.454 14.368 1.00 10.00 N ATOM 399 CA MET A 28 9.041 -8.856 14.710 1.00 10.00 C ATOM 400 C MET A 28 8.274 -7.736 15.412 1.00 10.00 C ATOM 401 O MET A 28 7.052 -7.654 15.324 1.00 10.00 O ATOM 402 CB MET A 28 9.096 -10.068 15.644 1.00 10.00 C ATOM 403 CG MET A 28 9.197 -11.371 14.854 1.00 10.00 C ATOM 404 SD MET A 28 10.294 -12.579 15.640 1.00 10.00 S ATOM 405 CE MET A 28 9.087 -13.452 16.665 1.00 10.00 C ATOM 0 H MET A 28 11.125 -9.088 14.716 1.00 10.00 H new ATOM 0 HA MET A 28 8.523 -9.096 13.782 1.00 10.00 H new ATOM 0 HB2 MET A 28 9.953 -9.977 16.312 1.00 10.00 H new ATOM 0 HB3 MET A 28 8.204 -10.088 16.271 1.00 10.00 H new ATOM 0 HG2 MET A 28 8.203 -11.805 14.747 1.00 10.00 H new ATOM 0 HG3 MET A 28 9.561 -11.155 13.849 1.00 10.00 H new ATOM 0 HE1 MET A 28 9.589 -14.240 17.227 1.00 10.00 H new ATOM 0 HE2 MET A 28 8.624 -12.751 17.359 1.00 10.00 H new ATOM 0 HE3 MET A 28 8.320 -13.892 16.028 1.00 10.00 H new ATOM 415 N LYS A 29 8.990 -6.879 16.149 1.00 10.00 N ATOM 416 CA LYS A 29 8.398 -5.744 16.823 1.00 10.00 C ATOM 417 C LYS A 29 8.080 -4.634 15.853 1.00 10.00 C ATOM 418 O LYS A 29 6.915 -4.296 15.773 1.00 10.00 O ATOM 419 CB LYS A 29 9.293 -5.258 17.952 1.00 10.00 C ATOM 420 CG LYS A 29 8.462 -4.550 19.015 1.00 10.00 C ATOM 421 CD LYS A 29 7.967 -3.178 18.533 1.00 10.00 C ATOM 422 CE LYS A 29 8.097 -2.138 19.639 1.00 10.00 C ATOM 423 NZ LYS A 29 6.771 -1.779 20.174 1.00 10.00 N ATOM 0 H LYS A 29 9.997 -6.963 16.288 1.00 10.00 H new ATOM 0 HA LYS A 29 7.455 -6.069 17.262 1.00 10.00 H new ATOM 0 HB2 LYS A 29 9.822 -6.102 18.396 1.00 10.00 H new ATOM 0 HB3 LYS A 29 10.050 -4.579 17.559 1.00 10.00 H new ATOM 0 HG2 LYS A 29 7.607 -5.172 19.282 1.00 10.00 H new ATOM 0 HG3 LYS A 29 9.059 -4.424 19.918 1.00 10.00 H new ATOM 0 HD2 LYS A 29 8.543 -2.864 17.662 1.00 10.00 H new ATOM 0 HD3 LYS A 29 6.926 -3.252 18.217 1.00 10.00 H new ATOM 0 HE2 LYS A 29 8.725 -2.528 20.440 1.00 10.00 H new ATOM 0 HE3 LYS A 29 8.592 -1.247 19.251 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 6.881 -1.069 20.926 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 6.183 -1.387 19.411 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 6.312 -2.627 20.563 1.00 10.00 H new ATOM 437 N CYS A 30 9.080 -4.053 15.193 1.00 10.00 N ATOM 438 CA CYS A 30 8.951 -3.059 14.134 1.00 10.00 C ATOM 439 C CYS A 30 7.872 -3.464 13.115 1.00 10.00 C ATOM 440 O CYS A 30 7.228 -2.602 12.525 1.00 10.00 O ATOM 441 CB CYS A 30 10.282 -2.934 13.381 1.00 10.00 C ATOM 442 SG CYS A 30 11.634 -2.101 14.203 1.00 10.00 S ATOM 0 H CYS A 30 10.054 -4.277 15.395 1.00 10.00 H new ATOM 0 HA CYS A 30 8.673 -2.114 14.601 1.00 10.00 H new ATOM 0 HB2 CYS A 30 10.616 -3.939 13.123 1.00 10.00 H new ATOM 0 HB3 CYS A 30 10.088 -2.412 12.444 1.00 10.00 H new ATOM 0 HG CYS A 30 12.038 -2.818 15.209 1.00 10.00 H new ATOM 447 N ASP A 31 7.652 -4.772 12.954 1.00 10.00 N ATOM 448 CA ASP A 31 6.586 -5.334 12.141 1.00 10.00 C ATOM 449 C ASP A 31 5.215 -4.881 12.633 1.00 10.00 C ATOM 450 O ASP A 31 4.463 -4.193 11.947 1.00 10.00 O ATOM 451 CB ASP A 31 6.646 -6.877 12.179 1.00 10.00 C ATOM 452 CG ASP A 31 6.124 -7.531 10.899 1.00 10.00 C ATOM 453 OD1 ASP A 31 5.868 -6.803 9.913 1.00 10.00 O ATOM 454 OD2 ASP A 31 6.044 -8.778 10.910 1.00 10.00 O ATOM 0 H ASP A 31 8.230 -5.483 13.401 1.00 10.00 H new ATOM 0 HA ASP A 31 6.729 -4.979 11.120 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.677 -7.190 12.345 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.063 -7.236 13.027 1.00 10.00 H new ATOM 459 N THR A 32 4.899 -5.245 13.877 1.00 10.00 N ATOM 460 CA THR A 32 3.651 -4.851 14.515 1.00 10.00 C ATOM 461 C THR A 32 3.650 -3.370 14.886 1.00 10.00 C ATOM 462 O THR A 32 2.576 -2.797 15.050 1.00 10.00 O ATOM 463 CB THR A 32 3.399 -5.745 15.739 1.00 10.00 C ATOM 464 OG1 THR A 32 2.709 -6.897 15.331 1.00 10.00 O ATOM 465 CG2 THR A 32 2.488 -5.142 16.802 1.00 10.00 C ATOM 0 H THR A 32 5.502 -5.820 14.466 1.00 10.00 H new ATOM 0 HA THR A 32 2.835 -4.990 13.806 1.00 10.00 H new ATOM 0 HB THR A 32 4.391 -5.913 16.157 1.00 10.00 H new ATOM 0 HG1 THR A 32 2.546 -7.473 16.107 1.00 10.00 H new ATOM 0 HG21 THR A 32 2.371 -5.848 17.624 1.00 10.00 H new ATOM 0 HG22 THR A 32 2.928 -4.218 17.177 1.00 10.00 H new ATOM 0 HG23 THR A 32 1.512 -4.928 16.366 1.00 10.00 H new ATOM 473 N ASP A 33 4.822 -2.746 15.042 1.00 10.00 N ATOM 474 CA ASP A 33 4.975 -1.327 15.334 1.00 10.00 C ATOM 475 C ASP A 33 4.217 -0.510 14.295 1.00 10.00 C ATOM 476 O ASP A 33 3.145 0.034 14.585 1.00 10.00 O ATOM 477 CB ASP A 33 6.456 -0.924 15.355 1.00 10.00 C ATOM 478 CG ASP A 33 6.705 0.575 15.555 1.00 10.00 C ATOM 479 OD1 ASP A 33 6.132 1.408 14.820 1.00 10.00 O ATOM 480 OD2 ASP A 33 7.489 0.851 16.489 1.00 10.00 O ATOM 0 H ASP A 33 5.714 -3.234 14.965 1.00 10.00 H new ATOM 0 HA ASP A 33 4.562 -1.127 16.323 1.00 10.00 H new ATOM 0 HB2 ASP A 33 6.957 -1.472 16.153 1.00 10.00 H new ATOM 0 HB3 ASP A 33 6.917 -1.234 14.417 1.00 10.00 H new ATOM 485 N CYS A 34 4.773 -0.460 13.077 1.00 10.00 N ATOM 486 CA CYS A 34 4.219 0.327 11.991 1.00 10.00 C ATOM 487 C CYS A 34 3.090 -0.448 11.325 1.00 10.00 C ATOM 488 O CYS A 34 3.061 -0.626 10.115 1.00 10.00 O ATOM 489 CB CYS A 34 5.304 0.718 10.982 1.00 10.00 C ATOM 490 SG CYS A 34 4.841 2.147 9.959 1.00 10.00 S ATOM 0 H CYS A 34 5.621 -0.969 12.827 1.00 10.00 H new ATOM 0 HA CYS A 34 3.813 1.254 12.396 1.00 10.00 H new ATOM 0 HB2 CYS A 34 6.226 0.945 11.518 1.00 10.00 H new ATOM 0 HB3 CYS A 34 5.513 -0.133 10.334 1.00 10.00 H new