USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.117) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -175:sc= 1.21 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.174 7.105 9.977 1.00 0.00 N ATOM 2 CA GLY A 1 0.068 5.655 10.229 1.00 0.00 C ATOM 3 C GLY A 1 -1.013 4.826 9.531 1.00 0.00 C ATOM 4 O GLY A 1 -1.989 4.428 10.140 1.00 0.00 O ATOM 0 H1 GLY A 1 0.561 7.667 10.452 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.144 7.289 8.954 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.108 7.371 10.350 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.054 5.371 9.860 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.059 5.455 11.300 1.00 0.00 H new ATOM 10 N CYS A 2 -0.847 4.565 8.258 1.00 0.00 N ATOM 11 CA CYS A 2 -1.865 3.762 7.514 1.00 0.00 C ATOM 12 C CYS A 2 -1.231 2.485 6.939 1.00 0.00 C ATOM 13 O CYS A 2 -1.598 2.030 5.871 1.00 0.00 O ATOM 14 CB CYS A 2 -2.349 4.681 6.387 1.00 0.00 C ATOM 15 SG CYS A 2 -3.035 6.200 7.098 1.00 0.00 S ATOM 0 H CYS A 2 -0.050 4.874 7.702 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.683 3.440 8.158 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.522 4.921 5.719 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.105 4.173 5.789 1.00 0.00 H new ATOM 20 N LEU A 3 -0.291 1.897 7.642 1.00 0.00 N ATOM 21 CA LEU A 3 0.354 0.646 7.135 1.00 0.00 C ATOM 22 C LEU A 3 -0.467 -0.575 7.560 1.00 0.00 C ATOM 23 O LEU A 3 -0.826 -0.719 8.714 1.00 0.00 O ATOM 24 CB LEU A 3 1.744 0.613 7.779 1.00 0.00 C ATOM 25 CG LEU A 3 2.688 -0.233 6.917 1.00 0.00 C ATOM 26 CD1 LEU A 3 4.133 0.215 7.147 1.00 0.00 C ATOM 27 CD2 LEU A 3 2.547 -1.710 7.302 1.00 0.00 C ATOM 0 H LEU A 3 0.056 2.229 8.542 1.00 0.00 H new ATOM 0 HA LEU A 3 0.417 0.628 6.047 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.135 1.626 7.878 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.681 0.196 8.784 1.00 0.00 H new ATOM 0 HG LEU A 3 2.430 -0.103 5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.803 -0.388 6.533 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.236 1.265 6.873 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.391 0.087 8.198 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.218 -2.311 6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.803 -1.838 8.354 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.519 -2.032 7.137 1.00 0.00 H new ATOM 39 N GLY A 4 -0.773 -1.450 6.634 1.00 0.00 N ATOM 40 CA GLY A 4 -1.578 -2.659 6.978 1.00 0.00 C ATOM 41 C GLY A 4 -3.027 -2.473 6.507 1.00 0.00 C ATOM 42 O GLY A 4 -3.744 -3.435 6.308 1.00 0.00 O ATOM 0 H GLY A 4 -0.499 -1.378 5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.144 -3.541 6.508 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.555 -2.828 8.055 1.00 0.00 H new ATOM 46 N ASP A 5 -3.463 -1.246 6.325 1.00 0.00 N ATOM 47 CA ASP A 5 -4.866 -1.004 5.866 1.00 0.00 C ATOM 48 C ASP A 5 -5.068 -1.576 4.461 1.00 0.00 C ATOM 49 O ASP A 5 -4.338 -1.256 3.542 1.00 0.00 O ATOM 50 CB ASP A 5 -5.035 0.519 5.853 1.00 0.00 C ATOM 51 CG ASP A 5 -5.162 1.031 7.289 1.00 0.00 C ATOM 52 OD1 ASP A 5 -6.268 1.020 7.806 1.00 0.00 O ATOM 53 OD2 ASP A 5 -4.149 1.421 7.849 1.00 0.00 O ATOM 0 H ASP A 5 -2.906 -0.405 6.475 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.596 -1.485 6.517 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.180 0.986 5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.920 0.792 5.279 1.00 0.00 H new ATOM 58 N LYS A 6 -6.053 -2.423 4.293 1.00 0.00 N ATOM 59 CA LYS A 6 -6.311 -3.027 2.949 1.00 0.00 C ATOM 60 C LYS A 6 -6.593 -1.933 1.908 1.00 0.00 C ATOM 61 O LYS A 6 -7.081 -0.865 2.231 1.00 0.00 O ATOM 62 CB LYS A 6 -7.538 -3.929 3.138 1.00 0.00 C ATOM 63 CG LYS A 6 -8.774 -3.077 3.455 1.00 0.00 C ATOM 64 CD LYS A 6 -9.529 -3.687 4.639 1.00 0.00 C ATOM 65 CE LYS A 6 -10.704 -2.780 5.023 1.00 0.00 C ATOM 66 NZ LYS A 6 -11.766 -3.066 4.015 1.00 0.00 N ATOM 0 H LYS A 6 -6.691 -2.723 5.030 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.450 -3.588 2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.712 -4.514 2.235 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.358 -4.637 3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.474 -2.056 3.690 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.426 -3.025 2.583 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.894 -4.680 4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.857 -3.808 5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.053 -2.994 6.033 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.414 -1.730 5.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.094 -2.174 3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.381 -3.680 3.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.565 -3.544 4.479 1.00 0.00 H new ATOM 80 N CYS A 7 -6.287 -2.196 0.663 1.00 0.00 N ATOM 81 CA CYS A 7 -6.533 -1.179 -0.406 1.00 0.00 C ATOM 82 C CYS A 7 -8.038 -1.013 -0.643 1.00 0.00 C ATOM 83 O CYS A 7 -8.800 -1.957 -0.541 1.00 0.00 O ATOM 84 CB CYS A 7 -5.852 -1.739 -1.657 1.00 0.00 C ATOM 85 SG CYS A 7 -4.101 -1.285 -1.646 1.00 0.00 S ATOM 0 H CYS A 7 -5.877 -3.072 0.339 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.143 -0.198 -0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.957 -2.824 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.334 -1.348 -2.553 1.00 0.00 H new ATOM 90 N ASP A 8 -8.469 0.181 -0.965 1.00 0.00 N ATOM 91 CA ASP A 8 -9.924 0.415 -1.214 1.00 0.00 C ATOM 92 C ASP A 8 -10.281 0.001 -2.645 1.00 0.00 C ATOM 93 O ASP A 8 -11.164 -0.806 -2.867 1.00 0.00 O ATOM 94 CB ASP A 8 -10.126 1.921 -1.022 1.00 0.00 C ATOM 95 CG ASP A 8 -11.571 2.196 -0.600 1.00 0.00 C ATOM 96 OD1 ASP A 8 -12.404 2.352 -1.477 1.00 0.00 O ATOM 97 OD2 ASP A 8 -11.819 2.246 0.594 1.00 0.00 O ATOM 0 H ASP A 8 -7.875 1.004 -1.066 1.00 0.00 H new ATOM 0 HA ASP A 8 -10.559 -0.165 -0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.438 2.297 -0.265 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.900 2.449 -1.948 1.00 0.00 H new ATOM 102 N TYR A 9 -9.590 0.548 -3.613 1.00 0.00 N ATOM 103 CA TYR A 9 -9.864 0.201 -5.039 1.00 0.00 C ATOM 104 C TYR A 9 -8.669 0.614 -5.904 1.00 0.00 C ATOM 105 O TYR A 9 -8.058 -0.204 -6.564 1.00 0.00 O ATOM 106 CB TYR A 9 -11.113 1.002 -5.417 1.00 0.00 C ATOM 107 CG TYR A 9 -11.713 0.432 -6.679 1.00 0.00 C ATOM 108 CD1 TYR A 9 -12.138 -0.902 -6.711 1.00 0.00 C ATOM 109 CD2 TYR A 9 -11.844 1.236 -7.817 1.00 0.00 C ATOM 110 CE1 TYR A 9 -12.693 -1.432 -7.880 1.00 0.00 C ATOM 111 CE2 TYR A 9 -12.400 0.707 -8.987 1.00 0.00 C ATOM 112 CZ TYR A 9 -12.825 -0.628 -9.019 1.00 0.00 C ATOM 113 OH TYR A 9 -13.375 -1.149 -10.173 1.00 0.00 O ATOM 0 H TYR A 9 -8.841 1.226 -3.474 1.00 0.00 H new ATOM 0 HA TYR A 9 -10.018 -0.868 -5.189 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -11.841 0.965 -4.607 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -10.855 2.050 -5.566 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -12.037 -1.522 -5.832 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -11.516 2.265 -7.792 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -13.020 -2.461 -7.904 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -12.502 1.327 -9.865 1.00 0.00 H new ATOM 0 HH TYR A 9 -13.394 -0.458 -10.867 1.00 0.00 H new ATOM 123 N ASN A 10 -8.324 1.878 -5.884 1.00 0.00 N ATOM 124 CA ASN A 10 -7.156 2.359 -6.681 1.00 0.00 C ATOM 125 C ASN A 10 -5.918 2.439 -5.779 1.00 0.00 C ATOM 126 O ASN A 10 -4.807 2.204 -6.214 1.00 0.00 O ATOM 127 CB ASN A 10 -7.552 3.752 -7.178 1.00 0.00 C ATOM 128 CG ASN A 10 -7.285 3.857 -8.682 1.00 0.00 C ATOM 129 OD1 ASN A 10 -6.252 4.348 -9.093 1.00 0.00 O ATOM 130 ND2 ASN A 10 -8.177 3.415 -9.527 1.00 0.00 N ATOM 0 H ASN A 10 -8.804 2.600 -5.347 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.913 1.694 -7.510 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.606 3.936 -6.972 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.985 4.514 -6.644 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.006 3.482 -10.530 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.044 3.003 -9.184 1.00 0.00 H new ATOM 137 N ASN A 11 -6.111 2.762 -4.520 1.00 0.00 N ATOM 138 CA ASN A 11 -4.962 2.854 -3.572 1.00 0.00 C ATOM 139 C ASN A 11 -5.476 2.837 -2.128 1.00 0.00 C ATOM 140 O ASN A 11 -5.167 1.940 -1.365 1.00 0.00 O ATOM 141 CB ASN A 11 -4.275 4.188 -3.891 1.00 0.00 C ATOM 142 CG ASN A 11 -2.756 4.000 -3.864 1.00 0.00 C ATOM 143 OD1 ASN A 11 -2.192 3.664 -2.842 1.00 0.00 O ATOM 144 ND2 ASN A 11 -2.065 4.203 -4.954 1.00 0.00 N ATOM 0 H ASN A 11 -7.022 2.966 -4.110 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.272 2.017 -3.676 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.590 4.546 -4.871 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.571 4.945 -3.164 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.053 4.079 -4.946 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.538 4.485 -5.813 1.00 0.00 H new ATOM 151 N GLY A 12 -6.262 3.819 -1.752 1.00 0.00 N ATOM 152 CA GLY A 12 -6.805 3.869 -0.360 1.00 0.00 C ATOM 153 C GLY A 12 -5.652 3.894 0.651 1.00 0.00 C ATOM 154 O GLY A 12 -5.710 3.248 1.680 1.00 0.00 O ATOM 0 H GLY A 12 -6.551 4.590 -2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.428 4.754 -0.235 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.441 3.003 -0.177 1.00 0.00 H new ATOM 158 N CYS A 13 -4.606 4.631 0.362 1.00 0.00 N ATOM 159 CA CYS A 13 -3.445 4.696 1.302 1.00 0.00 C ATOM 160 C CYS A 13 -3.121 6.151 1.654 1.00 0.00 C ATOM 161 O CYS A 13 -3.441 7.066 0.916 1.00 0.00 O ATOM 162 CB CYS A 13 -2.279 4.061 0.541 1.00 0.00 C ATOM 163 SG CYS A 13 -2.627 2.310 0.241 1.00 0.00 S ATOM 0 H CYS A 13 -4.507 5.190 -0.485 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.651 4.181 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.125 4.579 -0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.358 4.166 1.114 1.00 0.00 H new ATOM 168 N CYS A 14 -2.482 6.368 2.776 1.00 0.00 N ATOM 169 CA CYS A 14 -2.125 7.760 3.185 1.00 0.00 C ATOM 170 C CYS A 14 -0.825 8.196 2.496 1.00 0.00 C ATOM 171 O CYS A 14 -0.194 7.424 1.796 1.00 0.00 O ATOM 172 CB CYS A 14 -1.938 7.693 4.704 1.00 0.00 C ATOM 173 SG CYS A 14 -3.525 7.325 5.493 1.00 0.00 S ATOM 0 H CYS A 14 -2.192 5.639 3.428 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.890 8.484 2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.207 6.925 4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.547 8.640 5.075 1.00 0.00 H new ATOM 178 N SER A 15 -0.422 9.428 2.690 1.00 0.00 N ATOM 179 CA SER A 15 0.837 9.920 2.048 1.00 0.00 C ATOM 180 C SER A 15 2.033 9.084 2.520 1.00 0.00 C ATOM 181 O SER A 15 2.281 8.950 3.704 1.00 0.00 O ATOM 182 CB SER A 15 0.980 11.374 2.503 1.00 0.00 C ATOM 183 OG SER A 15 0.155 12.201 1.692 1.00 0.00 O ATOM 0 H SER A 15 -0.910 10.114 3.265 1.00 0.00 H new ATOM 0 HA SER A 15 0.803 9.840 0.961 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.694 11.470 3.550 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.020 11.691 2.427 1.00 0.00 H new ATOM 0 HG SER A 15 0.242 13.133 1.981 1.00 0.00 H new ATOM 189 N GLY A 16 2.766 8.514 1.596 1.00 0.00 N ATOM 190 CA GLY A 16 3.943 7.674 1.973 1.00 0.00 C ATOM 191 C GLY A 16 3.554 6.187 1.969 1.00 0.00 C ATOM 192 O GLY A 16 4.265 5.358 2.504 1.00 0.00 O ATOM 0 H GLY A 16 2.599 8.595 0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.761 7.846 1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.303 7.961 2.961 1.00 0.00 H new ATOM 196 N TYR A 17 2.437 5.843 1.369 1.00 0.00 N ATOM 197 CA TYR A 17 2.012 4.410 1.332 1.00 0.00 C ATOM 198 C TYR A 17 1.602 4.016 -0.091 1.00 0.00 C ATOM 199 O TYR A 17 1.011 4.795 -0.815 1.00 0.00 O ATOM 200 CB TYR A 17 0.811 4.319 2.277 1.00 0.00 C ATOM 201 CG TYR A 17 1.294 4.279 3.708 1.00 0.00 C ATOM 202 CD1 TYR A 17 1.860 3.108 4.224 1.00 0.00 C ATOM 203 CD2 TYR A 17 1.176 5.416 4.517 1.00 0.00 C ATOM 204 CE1 TYR A 17 2.309 3.073 5.548 1.00 0.00 C ATOM 205 CE2 TYR A 17 1.624 5.380 5.842 1.00 0.00 C ATOM 206 CZ TYR A 17 2.191 4.208 6.358 1.00 0.00 C ATOM 207 OH TYR A 17 2.633 4.173 7.665 1.00 0.00 O ATOM 0 H TYR A 17 1.804 6.494 0.905 1.00 0.00 H new ATOM 0 HA TYR A 17 2.816 3.738 1.632 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.153 5.175 2.128 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.227 3.426 2.054 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.950 2.231 3.600 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.740 6.320 4.118 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.747 2.169 5.946 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.533 6.256 6.467 1.00 0.00 H new ATOM 0 HH TYR A 17 2.478 5.044 8.086 1.00 0.00 H new ATOM 217 N VAL A 18 1.909 2.809 -0.492 1.00 0.00 N ATOM 218 CA VAL A 18 1.538 2.352 -1.868 1.00 0.00 C ATOM 219 C VAL A 18 0.623 1.125 -1.791 1.00 0.00 C ATOM 220 O VAL A 18 0.736 0.310 -0.893 1.00 0.00 O ATOM 221 CB VAL A 18 2.864 1.997 -2.563 1.00 0.00 C ATOM 222 CG1 VAL A 18 3.687 3.269 -2.783 1.00 0.00 C ATOM 223 CG2 VAL A 18 3.669 1.015 -1.701 1.00 0.00 C ATOM 0 H VAL A 18 2.401 2.118 0.074 1.00 0.00 H new ATOM 0 HA VAL A 18 0.995 3.121 -2.417 1.00 0.00 H new ATOM 0 HB VAL A 18 2.643 1.531 -3.523 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.626 3.014 -3.275 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.125 3.962 -3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.897 3.737 -1.821 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.605 0.772 -2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.884 1.471 -0.735 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.090 0.104 -1.551 1.00 0.00 H new ATOM 233 N CYS A 19 -0.281 0.988 -2.729 1.00 0.00 N ATOM 234 CA CYS A 19 -1.204 -0.188 -2.718 1.00 0.00 C ATOM 235 C CYS A 19 -0.484 -1.424 -3.267 1.00 0.00 C ATOM 236 O CYS A 19 -0.301 -1.568 -4.463 1.00 0.00 O ATOM 237 CB CYS A 19 -2.371 0.209 -3.626 1.00 0.00 C ATOM 238 SG CYS A 19 -3.629 -1.092 -3.601 1.00 0.00 S ATOM 0 H CYS A 19 -0.420 1.640 -3.501 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.545 -0.439 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.802 1.152 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.016 0.366 -4.644 1.00 0.00 H new ATOM 243 N SER A 20 -0.072 -2.315 -2.400 1.00 0.00 N ATOM 244 CA SER A 20 0.641 -3.544 -2.866 1.00 0.00 C ATOM 245 C SER A 20 -0.341 -4.497 -3.553 1.00 0.00 C ATOM 246 O SER A 20 -1.372 -4.835 -3.008 1.00 0.00 O ATOM 247 CB SER A 20 1.210 -4.186 -1.599 1.00 0.00 C ATOM 248 OG SER A 20 1.723 -5.476 -1.912 1.00 0.00 O ATOM 0 H SER A 20 -0.198 -2.245 -1.390 1.00 0.00 H new ATOM 0 HA SER A 20 1.423 -3.313 -3.590 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.999 -3.560 -1.184 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.433 -4.266 -0.838 1.00 0.00 H new ATOM 0 HG SER A 20 2.013 -5.921 -1.089 1.00 0.00 H new ATOM 254 N ARG A 21 -0.021 -4.940 -4.740 1.00 0.00 N ATOM 255 CA ARG A 21 -0.931 -5.886 -5.456 1.00 0.00 C ATOM 256 C ARG A 21 -0.729 -7.315 -4.929 1.00 0.00 C ATOM 257 O ARG A 21 -1.551 -8.185 -5.150 1.00 0.00 O ATOM 258 CB ARG A 21 -0.532 -5.795 -6.931 1.00 0.00 C ATOM 259 CG ARG A 21 -1.073 -4.493 -7.529 1.00 0.00 C ATOM 260 CD ARG A 21 -2.131 -4.815 -8.589 1.00 0.00 C ATOM 261 NE ARG A 21 -2.100 -3.662 -9.533 1.00 0.00 N ATOM 262 CZ ARG A 21 -3.190 -3.296 -10.153 1.00 0.00 C ATOM 263 NH1 ARG A 21 -3.769 -2.164 -9.844 1.00 0.00 N ATOM 264 NH2 ARG A 21 -3.701 -4.062 -11.082 1.00 0.00 N ATOM 0 H ARG A 21 0.829 -4.689 -5.245 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.982 -5.636 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.553 -5.828 -7.028 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.927 -6.651 -7.479 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.507 -3.873 -6.744 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.260 -3.920 -7.975 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.904 -5.750 -9.101 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.117 -4.930 -8.139 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.228 -3.159 -9.695 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.369 -1.568 -9.119 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.620 -1.878 -10.328 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.248 -4.944 -11.322 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.552 -3.777 -11.567 1.00 0.00 H new ATOM 278 N THR A 22 0.357 -7.562 -4.231 1.00 0.00 N ATOM 279 CA THR A 22 0.614 -8.930 -3.687 1.00 0.00 C ATOM 280 C THR A 22 -0.104 -9.111 -2.343 1.00 0.00 C ATOM 281 O THR A 22 -0.758 -10.111 -2.115 1.00 0.00 O ATOM 282 CB THR A 22 2.135 -9.011 -3.501 1.00 0.00 C ATOM 283 OG1 THR A 22 2.785 -8.552 -4.680 1.00 0.00 O ATOM 284 CG2 THR A 22 2.542 -10.459 -3.227 1.00 0.00 C ATOM 0 H THR A 22 1.076 -6.871 -4.016 1.00 0.00 H new ATOM 0 HA THR A 22 0.245 -9.711 -4.351 1.00 0.00 H new ATOM 0 HB THR A 22 2.428 -8.386 -2.658 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.756 -8.603 -4.559 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.623 -10.514 -3.095 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.047 -10.811 -2.322 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.247 -11.085 -4.069 1.00 0.00 H new ATOM 292 N TRP A 23 0.014 -8.154 -1.453 1.00 0.00 N ATOM 293 CA TRP A 23 -0.664 -8.275 -0.120 1.00 0.00 C ATOM 294 C TRP A 23 -1.971 -7.465 -0.093 1.00 0.00 C ATOM 295 O TRP A 23 -2.798 -7.652 0.779 1.00 0.00 O ATOM 296 CB TRP A 23 0.315 -7.707 0.915 1.00 0.00 C ATOM 297 CG TRP A 23 1.727 -8.098 0.603 1.00 0.00 C ATOM 298 CD1 TRP A 23 2.765 -7.233 0.520 1.00 0.00 C ATOM 299 CD2 TRP A 23 2.274 -9.424 0.347 1.00 0.00 C ATOM 300 NE1 TRP A 23 3.913 -7.944 0.219 1.00 0.00 N ATOM 301 CE2 TRP A 23 3.662 -9.298 0.103 1.00 0.00 C ATOM 302 CE3 TRP A 23 1.707 -10.710 0.300 1.00 0.00 C ATOM 303 CZ2 TRP A 23 4.459 -10.409 -0.178 1.00 0.00 C ATOM 304 CZ3 TRP A 23 2.505 -11.830 0.018 1.00 0.00 C ATOM 305 CH2 TRP A 23 3.879 -11.679 -0.221 1.00 0.00 C ATOM 0 H TRP A 23 0.549 -7.296 -1.590 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.919 -9.314 0.088 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.233 -6.620 0.938 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.047 -8.068 1.908 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.707 -6.164 0.665 1.00 0.00 H new ATOM 0 HE1 TRP A 23 4.833 -7.520 0.097 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.650 -10.837 0.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.516 -10.288 -0.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.059 -12.813 -0.015 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.488 -12.544 -0.438 1.00 0.00 H new ATOM 316 N LYS A 24 -2.153 -6.568 -1.038 1.00 0.00 N ATOM 317 CA LYS A 24 -3.396 -5.728 -1.096 1.00 0.00 C ATOM 318 C LYS A 24 -3.535 -4.823 0.144 1.00 0.00 C ATOM 319 O LYS A 24 -4.632 -4.557 0.600 1.00 0.00 O ATOM 320 CB LYS A 24 -4.568 -6.715 -1.195 1.00 0.00 C ATOM 321 CG LYS A 24 -4.589 -7.351 -2.589 1.00 0.00 C ATOM 322 CD LYS A 24 -5.200 -6.370 -3.596 1.00 0.00 C ATOM 323 CE LYS A 24 -4.595 -6.615 -4.983 1.00 0.00 C ATOM 324 NZ LYS A 24 -5.745 -6.543 -5.931 1.00 0.00 N ATOM 0 H LYS A 24 -1.482 -6.380 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.368 -5.052 -1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.471 -7.488 -0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.509 -6.198 -1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.577 -7.616 -2.894 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.168 -8.274 -2.569 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.282 -6.497 -3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.010 -5.344 -3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.841 -5.865 -5.221 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.105 -7.587 -5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.406 -6.702 -6.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.444 -7.273 -5.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.188 -5.604 -5.868 1.00 0.00 H new ATOM 338 N TRP A 25 -2.440 -4.317 0.669 1.00 0.00 N ATOM 339 CA TRP A 25 -2.526 -3.397 1.850 1.00 0.00 C ATOM 340 C TRP A 25 -1.577 -2.206 1.639 1.00 0.00 C ATOM 341 O TRP A 25 -0.648 -2.276 0.855 1.00 0.00 O ATOM 342 CB TRP A 25 -2.176 -4.252 3.098 1.00 0.00 C ATOM 343 CG TRP A 25 -0.722 -4.163 3.488 1.00 0.00 C ATOM 344 CD1 TRP A 25 -0.046 -3.025 3.763 1.00 0.00 C ATOM 345 CD2 TRP A 25 0.226 -5.250 3.701 1.00 0.00 C ATOM 346 NE1 TRP A 25 1.260 -3.341 4.084 1.00 0.00 N ATOM 347 CE2 TRP A 25 1.475 -4.698 4.067 1.00 0.00 C ATOM 348 CE3 TRP A 25 0.128 -6.645 3.600 1.00 0.00 C ATOM 349 CZ2 TRP A 25 2.586 -5.501 4.323 1.00 0.00 C ATOM 350 CZ3 TRP A 25 1.244 -7.458 3.860 1.00 0.00 C ATOM 351 CH2 TRP A 25 2.470 -6.886 4.219 1.00 0.00 C ATOM 0 H TRP A 25 -1.495 -4.501 0.332 1.00 0.00 H new ATOM 0 HA TRP A 25 -3.519 -2.967 1.984 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -2.791 -3.928 3.937 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -2.430 -5.293 2.900 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -0.461 -2.028 3.736 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.977 -2.651 4.307 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.812 -7.098 3.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 3.529 -5.053 4.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.155 -8.532 3.782 1.00 0.00 H new ATOM 0 HH2 TRP A 25 3.325 -7.517 4.415 1.00 0.00 H new ATOM 362 N CYS A 26 -1.815 -1.109 2.319 1.00 0.00 N ATOM 363 CA CYS A 26 -0.936 0.092 2.146 1.00 0.00 C ATOM 364 C CYS A 26 0.445 -0.154 2.759 1.00 0.00 C ATOM 365 O CYS A 26 0.618 -0.121 3.964 1.00 0.00 O ATOM 366 CB CYS A 26 -1.647 1.223 2.883 1.00 0.00 C ATOM 367 SG CYS A 26 -3.203 1.604 2.044 1.00 0.00 S ATOM 0 H CYS A 26 -2.579 -0.993 2.985 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.777 0.325 1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.840 0.934 3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.011 2.108 2.913 1.00 0.00 H new ATOM 372 N VAL A 27 1.427 -0.393 1.934 1.00 0.00 N ATOM 373 CA VAL A 27 2.807 -0.640 2.454 1.00 0.00 C ATOM 374 C VAL A 27 3.634 0.645 2.345 1.00 0.00 C ATOM 375 O VAL A 27 3.342 1.511 1.543 1.00 0.00 O ATOM 376 CB VAL A 27 3.411 -1.744 1.568 1.00 0.00 C ATOM 377 CG1 VAL A 27 4.504 -2.482 2.345 1.00 0.00 C ATOM 378 CG2 VAL A 27 2.330 -2.751 1.152 1.00 0.00 C ATOM 0 H VAL A 27 1.335 -0.429 0.919 1.00 0.00 H new ATOM 0 HA VAL A 27 2.797 -0.942 3.501 1.00 0.00 H new ATOM 0 HB VAL A 27 3.832 -1.281 0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.932 -3.264 1.717 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.286 -1.778 2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.074 -2.930 3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.775 -3.525 0.526 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.897 -3.209 2.042 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.549 -2.236 0.592 1.00 0.00 H new ATOM 388 N LEU A 28 4.661 0.773 3.144 1.00 0.00 N ATOM 389 CA LEU A 28 5.507 2.005 3.085 1.00 0.00 C ATOM 390 C LEU A 28 6.232 2.085 1.737 1.00 0.00 C ATOM 391 O LEU A 28 6.874 1.143 1.311 1.00 0.00 O ATOM 392 CB LEU A 28 6.511 1.864 4.233 1.00 0.00 C ATOM 393 CG LEU A 28 6.889 3.252 4.756 1.00 0.00 C ATOM 394 CD1 LEU A 28 5.725 3.831 5.564 1.00 0.00 C ATOM 395 CD2 LEU A 28 8.126 3.140 5.651 1.00 0.00 C ATOM 0 H LEU A 28 4.951 0.080 3.834 1.00 0.00 H new ATOM 0 HA LEU A 28 4.914 2.915 3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.079 1.267 5.036 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.402 1.339 3.888 1.00 0.00 H new ATOM 0 HG LEU A 28 7.107 3.909 3.914 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.996 4.819 5.936 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.844 3.912 4.927 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.505 3.175 6.406 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.396 4.128 6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.908 2.482 6.492 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.956 2.730 5.075 1.00 0.00 H new ATOM 407 N ALA A 29 6.126 3.205 1.063 1.00 0.00 N ATOM 408 CA ALA A 29 6.802 3.356 -0.262 1.00 0.00 C ATOM 409 C ALA A 29 8.324 3.398 -0.082 1.00 0.00 C ATOM 410 O ALA A 29 8.887 4.409 0.293 1.00 0.00 O ATOM 411 CB ALA A 29 6.289 4.685 -0.825 1.00 0.00 C ATOM 0 H ALA A 29 5.600 4.021 1.375 1.00 0.00 H new ATOM 0 HA ALA A 29 6.586 2.522 -0.930 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.742 4.866 -1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.205 4.641 -0.931 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.554 5.495 -0.145 1.00 0.00 H new ATOM 417 N GLY A 30 8.989 2.301 -0.346 1.00 0.00 N ATOM 418 CA GLY A 30 10.474 2.264 -0.193 1.00 0.00 C ATOM 419 C GLY A 30 11.134 2.264 -1.577 1.00 0.00 C ATOM 420 O GLY A 30 10.572 2.771 -2.529 1.00 0.00 O ATOM 0 H GLY A 30 8.566 1.428 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.812 3.126 0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.770 1.374 0.362 1.00 0.00 H new