USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Set 1.1: A 22 ASN :FLIP amide:sc= 0.182 F(o=-0.14,f=0.8) USER MOD Set 1.2: A 26 TYR OH : rot 30:sc= 0.62 USER MOD Single : A 1 CYS N :NH3+ -166:sc= -0.0572 (180deg=-0.0833) USER MOD Single : A 4 SER OG : rot 39:sc= 0.0562 USER MOD Single : A 7 MET CE :methyl -136:sc= -2.07! (180deg=-5.05!) USER MOD Single : A 9 SER OG : rot -52:sc= 0.411 USER MOD Single : A 13 THR OG1 : rot -36:sc= 1.04 USER MOD Single : A 19 SER OG : rot -16:sc= 0.278 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.15) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.442 2.812 -4.404 1.00 0.00 N ATOM 2 CA CYS A 1 3.961 1.453 -4.486 1.00 0.00 C ATOM 3 C CYS A 1 3.299 0.691 -5.621 1.00 0.00 C ATOM 4 O CYS A 1 3.591 -0.481 -5.839 1.00 0.00 O ATOM 5 CB CYS A 1 3.712 0.713 -3.167 1.00 0.00 C ATOM 6 SG CYS A 1 4.730 1.301 -1.780 1.00 0.00 S ATOM 0 H3 CYS A 1 4.060 3.383 -3.793 1.00 0.00 H new ATOM 0 HA CYS A 1 5.033 1.511 -4.676 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.660 0.814 -2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.902 -0.350 -3.318 1.00 0.00 H new ATOM 11 N GLY A 2 2.389 1.360 -6.326 1.00 0.00 N ATOM 12 CA GLY A 2 1.678 0.710 -7.416 1.00 0.00 C ATOM 13 C GLY A 2 0.878 -0.465 -6.893 1.00 0.00 C ATOM 14 O GLY A 2 0.729 -1.488 -7.555 1.00 0.00 O ATOM 0 H GLY A 2 2.132 2.334 -6.164 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.013 1.424 -7.903 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.387 0.369 -8.170 1.00 0.00 H new ATOM 18 N GLU A 3 0.393 -0.290 -5.677 1.00 0.00 N ATOM 19 CA GLU A 3 -0.378 -1.292 -4.969 1.00 0.00 C ATOM 20 C GLU A 3 -1.560 -0.606 -4.303 1.00 0.00 C ATOM 21 O GLU A 3 -1.449 0.552 -3.888 1.00 0.00 O ATOM 22 CB GLU A 3 0.536 -1.961 -3.936 1.00 0.00 C ATOM 23 CG GLU A 3 -0.172 -2.681 -2.801 1.00 0.00 C ATOM 24 CD GLU A 3 -0.854 -3.966 -3.217 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.487 -3.987 -4.291 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.777 -4.946 -2.440 1.00 0.00 O ATOM 0 H GLU A 3 0.527 0.570 -5.145 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.758 -2.058 -5.645 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.176 -2.676 -4.453 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.189 -1.200 -3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.553 -2.904 -2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.915 -2.012 -2.367 1.00 0.00 H new ATOM 33 N SER A 4 -2.687 -1.287 -4.218 1.00 0.00 N ATOM 34 CA SER A 4 -3.860 -0.683 -3.619 1.00 0.00 C ATOM 35 C SER A 4 -4.574 -1.618 -2.654 1.00 0.00 C ATOM 36 O SER A 4 -4.913 -2.752 -2.987 1.00 0.00 O ATOM 37 CB SER A 4 -4.823 -0.226 -4.718 1.00 0.00 C ATOM 38 OG SER A 4 -5.122 -1.286 -5.612 1.00 0.00 O ATOM 0 H SER A 4 -2.814 -2.243 -4.550 1.00 0.00 H new ATOM 0 HA SER A 4 -3.522 0.175 -3.037 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.744 0.144 -4.267 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.382 0.605 -5.269 1.00 0.00 H new ATOM 0 HG SER A 4 -5.211 -2.123 -5.109 1.00 0.00 H new ATOM 44 N CYS A 5 -4.847 -1.094 -1.472 1.00 0.00 N ATOM 45 CA CYS A 5 -5.570 -1.812 -0.439 1.00 0.00 C ATOM 46 C CYS A 5 -7.059 -1.513 -0.586 1.00 0.00 C ATOM 47 O CYS A 5 -7.787 -1.334 0.387 1.00 0.00 O ATOM 48 CB CYS A 5 -5.059 -1.390 0.943 1.00 0.00 C ATOM 49 SG CYS A 5 -4.747 0.401 1.099 1.00 0.00 S ATOM 0 H CYS A 5 -4.571 -0.150 -1.201 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.410 -2.885 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.788 -1.689 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.137 -1.930 1.159 1.00 0.00 H new ATOM 54 N ALA A 6 -7.480 -1.430 -1.844 1.00 0.00 N ATOM 55 CA ALA A 6 -8.860 -1.119 -2.206 1.00 0.00 C ATOM 56 C ALA A 6 -9.855 -2.138 -1.668 1.00 0.00 C ATOM 57 O ALA A 6 -10.973 -1.785 -1.296 1.00 0.00 O ATOM 58 CB ALA A 6 -8.985 -1.024 -3.719 1.00 0.00 C ATOM 0 H ALA A 6 -6.869 -1.578 -2.647 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.105 -0.161 -1.747 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.016 -0.792 -3.985 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.329 -0.237 -4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.700 -1.975 -4.168 1.00 0.00 H new ATOM 64 N MET A 7 -9.449 -3.392 -1.655 1.00 0.00 N ATOM 65 CA MET A 7 -10.311 -4.470 -1.183 1.00 0.00 C ATOM 66 C MET A 7 -10.144 -4.664 0.312 1.00 0.00 C ATOM 67 O MET A 7 -11.093 -4.566 1.086 1.00 0.00 O ATOM 68 CB MET A 7 -9.969 -5.774 -1.902 1.00 0.00 C ATOM 69 CG MET A 7 -10.967 -6.905 -1.672 1.00 0.00 C ATOM 70 SD MET A 7 -12.539 -6.668 -2.533 1.00 0.00 S ATOM 71 CE MET A 7 -13.372 -5.492 -1.467 1.00 0.00 C ATOM 0 H MET A 7 -8.526 -3.695 -1.966 1.00 0.00 H new ATOM 0 HA MET A 7 -11.345 -4.199 -1.397 1.00 0.00 H new ATOM 0 HB2 MET A 7 -9.903 -5.577 -2.972 1.00 0.00 H new ATOM 0 HB3 MET A 7 -8.983 -6.105 -1.577 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.521 -7.844 -1.999 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.158 -6.998 -0.603 1.00 0.00 H new ATOM 0 HE1 MET A 7 -14.410 -5.796 -1.332 1.00 0.00 H new ATOM 0 HE2 MET A 7 -12.873 -5.462 -0.498 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.340 -4.502 -1.922 1.00 0.00 H new ATOM 81 N ILE A 8 -8.917 -4.931 0.700 1.00 0.00 N ATOM 82 CA ILE A 8 -8.574 -5.132 2.096 1.00 0.00 C ATOM 83 C ILE A 8 -7.461 -4.179 2.488 1.00 0.00 C ATOM 84 O ILE A 8 -6.593 -3.879 1.673 1.00 0.00 O ATOM 85 CB ILE A 8 -8.129 -6.588 2.380 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.977 -6.993 1.451 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.306 -7.541 2.229 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.417 -8.371 1.738 1.00 0.00 C ATOM 0 H ILE A 8 -8.127 -5.016 0.060 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.468 -4.935 2.688 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.770 -6.646 3.408 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.326 -6.960 0.419 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.176 -6.259 1.540 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.977 -8.560 2.432 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.090 -7.266 2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.695 -7.481 1.213 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.607 -8.587 1.041 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.036 -8.404 2.759 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.204 -9.115 1.620 1.00 0.00 H new ATOM 100 N SER A 9 -7.493 -3.699 3.724 1.00 0.00 N ATOM 101 CA SER A 9 -6.486 -2.766 4.224 1.00 0.00 C ATOM 102 C SER A 9 -5.168 -3.486 4.523 1.00 0.00 C ATOM 103 O SER A 9 -4.578 -3.315 5.588 1.00 0.00 O ATOM 104 CB SER A 9 -7.012 -2.058 5.477 1.00 0.00 C ATOM 105 OG SER A 9 -6.113 -1.061 5.930 1.00 0.00 O ATOM 0 H SER A 9 -8.212 -3.942 4.406 1.00 0.00 H new ATOM 0 HA SER A 9 -6.288 -2.022 3.452 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.979 -1.605 5.260 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.173 -2.790 6.268 1.00 0.00 H new ATOM 0 HG SER A 9 -5.218 -1.448 6.028 1.00 0.00 H new ATOM 111 N PHE A 10 -4.722 -4.282 3.567 1.00 0.00 N ATOM 112 CA PHE A 10 -3.482 -5.026 3.688 1.00 0.00 C ATOM 113 C PHE A 10 -2.888 -5.268 2.308 1.00 0.00 C ATOM 114 O PHE A 10 -3.444 -6.015 1.500 1.00 0.00 O ATOM 115 CB PHE A 10 -3.716 -6.358 4.403 1.00 0.00 C ATOM 116 CG PHE A 10 -2.483 -7.213 4.518 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.324 -6.710 5.087 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.486 -8.519 4.057 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.191 -7.494 5.193 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.357 -9.309 4.161 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.207 -8.794 4.729 1.00 0.00 C ATOM 0 H PHE A 10 -5.211 -4.430 2.684 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.781 -4.439 4.282 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.103 -6.160 5.402 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.485 -6.916 3.868 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.306 -5.694 5.452 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.382 -8.925 3.611 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.706 -7.090 5.638 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.373 -10.326 3.799 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.678 -9.408 4.810 1.00 0.00 H new ATOM 131 N CYS A 11 -1.768 -4.630 2.055 1.00 0.00 N ATOM 132 CA CYS A 11 -1.071 -4.760 0.785 1.00 0.00 C ATOM 133 C CYS A 11 0.014 -5.821 0.879 1.00 0.00 C ATOM 134 O CYS A 11 0.619 -6.009 1.936 1.00 0.00 O ATOM 135 CB CYS A 11 -0.438 -3.431 0.386 1.00 0.00 C ATOM 136 SG CYS A 11 -1.619 -2.082 0.077 1.00 0.00 S ATOM 0 H CYS A 11 -1.311 -4.006 2.720 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.799 -5.055 0.030 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.248 -3.121 1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.159 -3.585 -0.513 1.00 0.00 H new ATOM 141 N PHE A 12 0.285 -6.504 -0.220 1.00 0.00 N ATOM 142 CA PHE A 12 1.321 -7.527 -0.222 1.00 0.00 C ATOM 143 C PHE A 12 2.711 -6.896 -0.123 1.00 0.00 C ATOM 144 O PHE A 12 3.666 -7.534 0.310 1.00 0.00 O ATOM 145 CB PHE A 12 1.208 -8.442 -1.456 1.00 0.00 C ATOM 146 CG PHE A 12 1.110 -7.737 -2.787 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.145 -6.940 -3.256 1.00 0.00 C ATOM 148 CD2 PHE A 12 -0.020 -7.885 -3.575 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.052 -6.306 -4.481 1.00 0.00 C ATOM 150 CE2 PHE A 12 -0.119 -7.254 -4.800 1.00 0.00 C ATOM 151 CZ PHE A 12 0.919 -6.463 -5.253 1.00 0.00 C ATOM 0 H PHE A 12 -0.190 -6.373 -1.113 1.00 0.00 H new ATOM 0 HA PHE A 12 1.173 -8.152 0.659 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.076 -9.101 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.330 -9.076 -1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.034 -6.814 -2.656 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.835 -8.502 -3.227 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.865 -5.689 -4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.007 -7.379 -5.403 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.844 -5.968 -6.210 1.00 0.00 H new ATOM 161 N THR A 13 2.819 -5.639 -0.542 1.00 0.00 N ATOM 162 CA THR A 13 4.092 -4.932 -0.518 1.00 0.00 C ATOM 163 C THR A 13 4.215 -3.978 0.676 1.00 0.00 C ATOM 164 O THR A 13 5.205 -3.258 0.802 1.00 0.00 O ATOM 165 CB THR A 13 4.302 -4.144 -1.834 1.00 0.00 C ATOM 166 OG1 THR A 13 5.555 -3.453 -1.823 1.00 0.00 O ATOM 167 CG2 THR A 13 3.181 -3.140 -2.047 1.00 0.00 C ATOM 0 H THR A 13 2.039 -5.090 -0.902 1.00 0.00 H new ATOM 0 HA THR A 13 4.867 -5.692 -0.415 1.00 0.00 H new ATOM 0 HB THR A 13 4.299 -4.866 -2.651 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.739 -3.124 -0.918 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.350 -2.598 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.227 -3.665 -2.101 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.161 -2.435 -1.216 1.00 0.00 H new ATOM 175 N GLU A 14 3.231 -3.955 1.559 1.00 0.00 N ATOM 176 CA GLU A 14 3.312 -3.053 2.706 1.00 0.00 C ATOM 177 C GLU A 14 4.232 -3.618 3.782 1.00 0.00 C ATOM 178 O GLU A 14 4.932 -2.876 4.465 1.00 0.00 O ATOM 179 CB GLU A 14 1.931 -2.727 3.277 1.00 0.00 C ATOM 180 CG GLU A 14 1.256 -3.865 4.014 1.00 0.00 C ATOM 181 CD GLU A 14 -0.051 -3.429 4.632 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.912 -2.920 3.884 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.215 -3.586 5.854 1.00 0.00 O ATOM 0 H GLU A 14 2.389 -4.529 1.513 1.00 0.00 H new ATOM 0 HA GLU A 14 3.741 -2.116 2.350 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.027 -1.880 3.957 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.283 -2.409 2.460 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.076 -4.690 3.324 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.920 -4.240 4.793 1.00 0.00 H new ATOM 190 N VAL A 15 4.233 -4.935 3.916 1.00 0.00 N ATOM 191 CA VAL A 15 5.065 -5.610 4.904 1.00 0.00 C ATOM 192 C VAL A 15 6.555 -5.286 4.714 1.00 0.00 C ATOM 193 O VAL A 15 7.331 -5.320 5.667 1.00 0.00 O ATOM 194 CB VAL A 15 4.843 -7.143 4.857 1.00 0.00 C ATOM 195 CG1 VAL A 15 5.240 -7.717 3.503 1.00 0.00 C ATOM 196 CG2 VAL A 15 5.593 -7.841 5.982 1.00 0.00 C ATOM 0 H VAL A 15 3.663 -5.563 3.349 1.00 0.00 H new ATOM 0 HA VAL A 15 4.764 -5.239 5.884 1.00 0.00 H new ATOM 0 HB VAL A 15 3.778 -7.326 4.999 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.073 -8.794 3.501 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.637 -7.255 2.721 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.294 -7.513 3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.419 -8.915 5.924 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.660 -7.641 5.887 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.238 -7.467 6.943 1.00 0.00 H new ATOM 206 N ILE A 16 6.955 -4.982 3.483 1.00 0.00 N ATOM 207 CA ILE A 16 8.353 -4.674 3.200 1.00 0.00 C ATOM 208 C ILE A 16 8.656 -3.171 3.218 1.00 0.00 C ATOM 209 O ILE A 16 9.780 -2.770 2.922 1.00 0.00 O ATOM 210 CB ILE A 16 8.807 -5.266 1.848 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.945 -4.727 0.701 1.00 0.00 C ATOM 212 CG2 ILE A 16 8.752 -6.787 1.893 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.401 -5.180 -0.670 1.00 0.00 C ATOM 0 H ILE A 16 6.337 -4.942 2.672 1.00 0.00 H new ATOM 0 HA ILE A 16 8.916 -5.140 4.009 1.00 0.00 H new ATOM 0 HB ILE A 16 9.838 -4.961 1.667 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.913 -5.044 0.854 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.952 -3.638 0.735 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.075 -7.191 0.934 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.411 -7.152 2.681 1.00 0.00 H new ATOM 0 HG23 ILE A 16 7.731 -7.108 2.097 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.743 -4.759 -1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.422 -4.840 -0.845 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.367 -6.268 -0.724 1.00 0.00 H new ATOM 225 N GLY A 17 7.679 -2.338 3.574 1.00 0.00 N ATOM 226 CA GLY A 17 7.946 -0.907 3.619 1.00 0.00 C ATOM 227 C GLY A 17 6.742 -0.041 3.298 1.00 0.00 C ATOM 228 O GLY A 17 6.562 1.021 3.895 1.00 0.00 O ATOM 0 H GLY A 17 6.731 -2.617 3.826 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.312 -0.648 4.613 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.745 -0.675 2.915 1.00 0.00 H new ATOM 232 N CYS A 18 5.933 -0.472 2.341 1.00 0.00 N ATOM 233 CA CYS A 18 4.753 0.290 1.932 1.00 0.00 C ATOM 234 C CYS A 18 3.726 0.380 3.062 1.00 0.00 C ATOM 235 O CYS A 18 3.818 -0.330 4.058 1.00 0.00 O ATOM 236 CB CYS A 18 4.120 -0.344 0.692 1.00 0.00 C ATOM 237 SG CYS A 18 5.214 -0.390 -0.763 1.00 0.00 S ATOM 0 H CYS A 18 6.069 -1.345 1.831 1.00 0.00 H new ATOM 0 HA CYS A 18 5.075 1.303 1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.813 -1.361 0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.216 0.209 0.436 1.00 0.00 H new ATOM 242 N SER A 19 2.751 1.258 2.904 1.00 0.00 N ATOM 243 CA SER A 19 1.714 1.440 3.908 1.00 0.00 C ATOM 244 C SER A 19 0.393 1.827 3.249 1.00 0.00 C ATOM 245 O SER A 19 0.370 2.658 2.337 1.00 0.00 O ATOM 246 CB SER A 19 2.150 2.506 4.917 1.00 0.00 C ATOM 247 OG SER A 19 2.657 3.657 4.258 1.00 0.00 O ATOM 0 H SER A 19 2.655 1.860 2.086 1.00 0.00 H new ATOM 0 HA SER A 19 1.563 0.499 4.436 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.303 2.786 5.544 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.914 2.095 5.577 1.00 0.00 H new ATOM 0 HG SER A 19 2.866 3.435 3.327 1.00 0.00 H new ATOM 253 N CYS A 20 -0.694 1.210 3.699 1.00 0.00 N ATOM 254 CA CYS A 20 -2.015 1.481 3.145 1.00 0.00 C ATOM 255 C CYS A 20 -2.505 2.865 3.562 1.00 0.00 C ATOM 256 O CYS A 20 -2.566 3.185 4.752 1.00 0.00 O ATOM 257 CB CYS A 20 -3.011 0.402 3.594 1.00 0.00 C ATOM 258 SG CYS A 20 -4.739 0.725 3.101 1.00 0.00 S ATOM 0 H CYS A 20 -0.686 0.517 4.448 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.942 1.460 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.701 -0.558 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.966 0.311 4.679 1.00 0.00 H new ATOM 263 N LYS A 21 -2.847 3.688 2.579 1.00 0.00 N ATOM 264 CA LYS A 21 -3.326 5.030 2.845 1.00 0.00 C ATOM 265 C LYS A 21 -4.276 5.449 1.731 1.00 0.00 C ATOM 266 O LYS A 21 -3.933 5.352 0.567 1.00 0.00 O ATOM 267 CB LYS A 21 -2.142 6.002 2.924 1.00 0.00 C ATOM 268 CG LYS A 21 -2.359 7.171 3.873 1.00 0.00 C ATOM 269 CD LYS A 21 -2.369 6.702 5.322 1.00 0.00 C ATOM 270 CE LYS A 21 -2.270 7.865 6.299 1.00 0.00 C ATOM 271 NZ LYS A 21 -3.458 8.758 6.237 1.00 0.00 N ATOM 0 H LYS A 21 -2.800 3.445 1.589 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.854 5.049 3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.255 5.452 3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.938 6.391 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.571 7.910 3.732 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.303 7.663 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.284 6.143 5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.537 6.018 5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.162 7.477 7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.372 8.443 6.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.345 9.534 6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.548 9.150 5.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.313 8.214 6.470 1.00 0.00 H new ATOM 285 N ASN A 22 -5.477 5.884 2.101 1.00 0.00 N ATOM 286 CA ASN A 22 -6.513 6.302 1.138 1.00 0.00 C ATOM 287 C ASN A 22 -6.744 5.249 0.047 1.00 0.00 C ATOM 288 O ASN A 22 -7.000 5.585 -1.108 1.00 0.00 O ATOM 289 CB ASN A 22 -6.230 7.704 0.527 1.00 0.00 C ATOM 290 CG ASN A 22 -4.971 7.812 -0.333 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.049 8.674 0.076 1.00 0.00 O flip ATOM 292 ND2 ASN A 22 -4.828 7.154 -1.362 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.768 5.960 3.076 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.439 6.388 1.707 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.088 7.995 -0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.155 8.426 1.340 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.553 6.498 -1.653 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.984 7.264 -1.925 1.00 0.00 H new ATOM 299 N LYS A 23 -6.677 3.968 0.445 1.00 0.00 N ATOM 300 CA LYS A 23 -6.896 2.827 -0.459 1.00 0.00 C ATOM 301 C LYS A 23 -5.665 2.515 -1.327 1.00 0.00 C ATOM 302 O LYS A 23 -5.592 1.459 -1.955 1.00 0.00 O ATOM 303 CB LYS A 23 -8.171 3.053 -1.305 1.00 0.00 C ATOM 304 CG LYS A 23 -8.242 2.279 -2.611 1.00 0.00 C ATOM 305 CD LYS A 23 -9.574 2.503 -3.311 1.00 0.00 C ATOM 306 CE LYS A 23 -10.740 2.045 -2.447 1.00 0.00 C ATOM 307 NZ LYS A 23 -12.048 2.225 -3.133 1.00 0.00 N ATOM 0 H LYS A 23 -6.469 3.694 1.405 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.050 1.940 0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.038 2.788 -0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.252 4.117 -1.530 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.427 2.589 -3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.106 1.216 -2.415 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.689 3.561 -3.548 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.585 1.961 -4.257 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.608 0.994 -2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.741 2.606 -1.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.815 1.901 -2.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.187 3.231 -3.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.058 1.669 -4.012 1.00 0.00 H new ATOM 321 N VAL A 24 -4.682 3.400 -1.342 1.00 0.00 N ATOM 322 CA VAL A 24 -3.470 3.167 -2.118 1.00 0.00 C ATOM 323 C VAL A 24 -2.263 3.006 -1.194 1.00 0.00 C ATOM 324 O VAL A 24 -2.104 3.747 -0.233 1.00 0.00 O ATOM 325 CB VAL A 24 -3.205 4.321 -3.114 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.009 4.010 -4.002 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.441 4.599 -3.958 1.00 0.00 C ATOM 0 H VAL A 24 -4.696 4.282 -0.830 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.619 2.248 -2.684 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.975 5.217 -2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.844 4.837 -4.693 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.122 3.872 -3.383 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.203 3.098 -4.567 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.232 5.414 -4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.707 3.704 -4.520 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.270 4.879 -3.308 1.00 0.00 H new ATOM 337 N CYS A 25 -1.408 2.037 -1.469 1.00 0.00 N ATOM 338 CA CYS A 25 -0.236 1.839 -0.631 1.00 0.00 C ATOM 339 C CYS A 25 0.945 2.674 -1.108 1.00 0.00 C ATOM 340 O CYS A 25 1.323 2.643 -2.287 1.00 0.00 O ATOM 341 CB CYS A 25 0.139 0.360 -0.530 1.00 0.00 C ATOM 342 SG CYS A 25 -0.681 -0.473 0.871 1.00 0.00 S ATOM 0 H CYS A 25 -1.498 1.386 -2.249 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.497 2.183 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.131 -0.144 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.220 0.269 -0.421 1.00 0.00 H new ATOM 347 N TYR A 26 1.521 3.427 -0.177 1.00 0.00 N ATOM 348 CA TYR A 26 2.658 4.286 -0.469 1.00 0.00 C ATOM 349 C TYR A 26 3.842 3.927 0.420 1.00 0.00 C ATOM 350 O TYR A 26 3.669 3.502 1.561 1.00 0.00 O ATOM 351 CB TYR A 26 2.317 5.766 -0.243 1.00 0.00 C ATOM 352 CG TYR A 26 1.074 6.261 -0.952 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.144 6.791 -2.232 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.163 6.225 -0.322 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.013 7.273 -2.867 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.298 6.698 -0.952 1.00 0.00 C ATOM 357 CZ TYR A 26 -1.205 7.220 -2.222 1.00 0.00 C ATOM 358 OH TYR A 26 -2.333 7.700 -2.848 1.00 0.00 O ATOM 0 H TYR A 26 1.214 3.458 0.795 1.00 0.00 H new ATOM 0 HA TYR A 26 2.913 4.131 -1.517 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.196 5.934 0.827 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.164 6.370 -0.567 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.096 6.828 -2.741 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.239 5.821 0.677 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.084 7.688 -3.862 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.254 6.658 -0.450 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.240 7.593 -3.818 1.00 0.00 H new ATOM 368 N LEU A 27 5.036 4.140 -0.101 1.00 0.00 N ATOM 369 CA LEU A 27 6.265 3.896 0.624 1.00 0.00 C ATOM 370 C LEU A 27 7.019 5.211 0.666 1.00 0.00 C ATOM 371 O LEU A 27 7.564 5.651 -0.346 1.00 0.00 O ATOM 372 CB LEU A 27 7.102 2.810 -0.069 1.00 0.00 C ATOM 373 CG LEU A 27 8.158 2.108 0.800 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.702 0.886 0.078 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.301 3.050 1.155 1.00 0.00 C ATOM 0 H LEU A 27 5.179 4.490 -1.048 1.00 0.00 H new ATOM 0 HA LEU A 27 6.055 3.537 1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.423 2.053 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.606 3.260 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 27 7.675 1.797 1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.449 0.397 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.887 0.191 -0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.160 1.193 -0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.030 2.522 1.770 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.782 3.399 0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.910 3.904 1.708 1.00 0.00 H new ATOM 387 N ASN A 28 7.001 5.853 1.822 1.00 0.00 N ATOM 388 CA ASN A 28 7.651 7.150 2.001 1.00 0.00 C ATOM 389 C ASN A 28 7.061 8.158 1.011 1.00 0.00 C ATOM 390 O ASN A 28 7.784 8.881 0.326 1.00 0.00 O ATOM 391 CB ASN A 28 9.172 7.032 1.822 1.00 0.00 C ATOM 392 CG ASN A 28 9.913 8.279 2.272 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.813 8.691 3.425 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.662 8.887 1.364 1.00 0.00 N ATOM 0 H ASN A 28 6.540 5.497 2.660 1.00 0.00 H new ATOM 0 HA ASN A 28 7.467 7.501 3.017 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.535 6.174 2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.397 6.839 0.773 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.182 9.729 1.612 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.719 8.513 0.417 1.00 0.00 H new ATOM 401 N SER A 29 5.726 8.168 0.945 1.00 0.00 N ATOM 402 CA SER A 29 4.963 9.054 0.057 1.00 0.00 C ATOM 403 C SER A 29 5.045 8.627 -1.416 1.00 0.00 C ATOM 404 O SER A 29 4.355 9.187 -2.265 1.00 0.00 O ATOM 405 CB SER A 29 5.420 10.509 0.217 1.00 0.00 C ATOM 406 OG SER A 29 5.371 10.906 1.579 1.00 0.00 O ATOM 0 H SER A 29 5.138 7.556 1.511 1.00 0.00 H new ATOM 0 HA SER A 29 3.918 8.973 0.357 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.436 10.620 -0.162 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.784 11.162 -0.380 1.00 0.00 H new ATOM 0 HG SER A 29 5.668 11.836 1.659 1.00 0.00 H new ATOM 412 N ILE A 30 5.875 7.635 -1.720 1.00 0.00 N ATOM 413 CA ILE A 30 6.018 7.160 -3.092 1.00 0.00 C ATOM 414 C ILE A 30 5.003 6.056 -3.385 1.00 0.00 C ATOM 415 O ILE A 30 4.841 5.132 -2.596 1.00 0.00 O ATOM 416 CB ILE A 30 7.446 6.630 -3.357 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.482 7.703 -3.007 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.596 6.192 -4.808 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.916 7.228 -3.125 1.00 0.00 C ATOM 0 H ILE A 30 6.456 7.146 -1.039 1.00 0.00 H new ATOM 0 HA ILE A 30 5.833 8.007 -3.753 1.00 0.00 H new ATOM 0 HB ILE A 30 7.617 5.761 -2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.338 8.562 -3.663 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.305 8.047 -1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.608 5.822 -4.974 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.880 5.399 -5.025 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.407 7.041 -5.466 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.592 8.042 -2.862 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.078 6.389 -2.449 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.111 6.911 -4.150 1.00 0.00 H new ATOM 431 N SER A 31 4.321 6.160 -4.519 1.00 0.00 N ATOM 432 CA SER A 31 3.328 5.172 -4.913 1.00 0.00 C ATOM 433 C SER A 31 3.972 3.804 -5.103 1.00 0.00 C ATOM 434 O SER A 31 4.927 3.655 -5.863 1.00 0.00 O ATOM 435 CB SER A 31 2.647 5.621 -6.204 1.00 0.00 C ATOM 436 OG SER A 31 2.174 6.953 -6.087 1.00 0.00 O ATOM 0 H SER A 31 4.440 6.924 -5.184 1.00 0.00 H new ATOM 0 HA SER A 31 2.583 5.087 -4.122 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.350 5.551 -7.034 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.816 4.954 -6.433 1.00 0.00 H new ATOM 0 HG SER A 31 1.743 7.222 -6.925 1.00 0.00 H new