USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -150:sc= -0.0944 (180deg=-0.937) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 130:sc= 0.00277 USER MOD Single : A 18 SER OG : rot 32:sc= 0.489 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 23 SER OG : rot -149:sc= 0.0166 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -139:sc= 0.272 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.634 6.664 1.962 1.00 0.00 N ATOM 11 CA CYS A 2 7.517 6.202 2.847 1.00 0.00 C ATOM 12 C CYS A 2 6.277 5.861 2.009 1.00 0.00 C ATOM 13 O CYS A 2 6.181 6.233 0.853 1.00 0.00 O ATOM 14 CB CYS A 2 7.229 7.388 3.772 1.00 0.00 C ATOM 15 SG CYS A 2 6.315 6.814 5.226 1.00 0.00 S ATOM 0 HA CYS A 2 7.779 5.302 3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.163 7.858 4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.651 8.144 3.241 1.00 0.00 H new ATOM 20 N GLY A 3 5.330 5.153 2.583 1.00 0.00 N ATOM 21 CA GLY A 3 4.094 4.784 1.826 1.00 0.00 C ATOM 22 C GLY A 3 3.423 6.046 1.272 1.00 0.00 C ATOM 23 O GLY A 3 2.990 6.906 2.013 1.00 0.00 O ATOM 0 H GLY A 3 5.363 4.816 3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.346 4.108 1.009 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.403 4.251 2.479 1.00 0.00 H new ATOM 27 N GLY A 4 3.338 6.157 -0.031 1.00 0.00 N ATOM 28 CA GLY A 4 2.698 7.360 -0.648 1.00 0.00 C ATOM 29 C GLY A 4 1.811 6.931 -1.821 1.00 0.00 C ATOM 30 O GLY A 4 1.873 7.504 -2.893 1.00 0.00 O ATOM 0 H GLY A 4 3.685 5.465 -0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.102 7.888 0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.464 8.054 -0.994 1.00 0.00 H new ATOM 34 N LEU A 5 0.991 5.920 -1.619 1.00 0.00 N ATOM 35 CA LEU A 5 0.077 5.419 -2.704 1.00 0.00 C ATOM 36 C LEU A 5 0.856 4.749 -3.857 1.00 0.00 C ATOM 37 O LEU A 5 0.260 4.214 -4.773 1.00 0.00 O ATOM 38 CB LEU A 5 -0.688 6.648 -3.209 1.00 0.00 C ATOM 39 CG LEU A 5 -2.191 6.365 -3.159 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.959 7.687 -3.108 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.606 5.580 -4.407 1.00 0.00 C ATOM 0 H LEU A 5 0.916 5.414 -0.736 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.594 4.652 -2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.449 7.517 -2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.385 6.885 -4.229 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.420 5.778 -2.269 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.029 7.485 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.665 8.244 -2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.730 8.275 -3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.677 5.379 -4.371 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.377 6.165 -5.298 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.060 4.637 -4.442 1.00 0.00 H new ATOM 53 N MET A 6 2.168 4.756 -3.819 1.00 0.00 N ATOM 54 CA MET A 6 2.959 4.103 -4.908 1.00 0.00 C ATOM 55 C MET A 6 4.308 3.608 -4.363 1.00 0.00 C ATOM 56 O MET A 6 5.282 3.516 -5.087 1.00 0.00 O ATOM 57 CB MET A 6 3.164 5.196 -5.961 1.00 0.00 C ATOM 58 CG MET A 6 2.437 4.805 -7.248 1.00 0.00 C ATOM 59 SD MET A 6 2.507 6.182 -8.421 1.00 0.00 S ATOM 60 CE MET A 6 2.504 5.190 -9.934 1.00 0.00 C ATOM 0 H MET A 6 2.724 5.186 -3.080 1.00 0.00 H new ATOM 0 HA MET A 6 2.451 3.232 -5.323 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.784 6.148 -5.591 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.227 5.332 -6.158 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.897 3.918 -7.684 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.400 4.551 -7.030 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.544 5.849 -10.801 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.372 4.531 -9.939 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.594 4.591 -9.975 1.00 0.00 H new ATOM 70 N ALA A 7 4.371 3.293 -3.091 1.00 0.00 N ATOM 71 CA ALA A 7 5.654 2.811 -2.494 1.00 0.00 C ATOM 72 C ALA A 7 5.759 1.286 -2.607 1.00 0.00 C ATOM 73 O ALA A 7 4.781 0.579 -2.464 1.00 0.00 O ATOM 74 CB ALA A 7 5.591 3.236 -1.027 1.00 0.00 C ATOM 0 H ALA A 7 3.587 3.350 -2.441 1.00 0.00 H new ATOM 0 HA ALA A 7 6.524 3.224 -3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.500 2.918 -0.517 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.501 4.321 -0.966 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.727 2.773 -0.551 1.00 0.00 H new ATOM 80 N GLY A 8 6.941 0.779 -2.858 1.00 0.00 N ATOM 81 CA GLY A 8 7.125 -0.700 -2.982 1.00 0.00 C ATOM 82 C GLY A 8 6.642 -1.391 -1.702 1.00 0.00 C ATOM 83 O GLY A 8 7.152 -1.145 -0.625 1.00 0.00 O ATOM 0 H GLY A 8 7.791 1.329 -2.983 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.568 -1.074 -3.841 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.176 -0.932 -3.157 1.00 0.00 H new ATOM 87 N CYS A 9 5.659 -2.252 -1.814 1.00 0.00 N ATOM 88 CA CYS A 9 5.137 -2.959 -0.605 1.00 0.00 C ATOM 89 C CYS A 9 5.205 -4.484 -0.789 1.00 0.00 C ATOM 90 O CYS A 9 4.417 -5.215 -0.219 1.00 0.00 O ATOM 91 CB CYS A 9 3.683 -2.488 -0.471 1.00 0.00 C ATOM 92 SG CYS A 9 2.655 -3.287 -1.733 1.00 0.00 S ATOM 0 H CYS A 9 5.197 -2.495 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 9 5.724 -2.735 0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.305 -2.727 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.631 -1.405 -0.580 1.00 0.00 H new ATOM 97 N ASP A 10 6.142 -4.969 -1.574 1.00 0.00 N ATOM 98 CA ASP A 10 6.261 -6.447 -1.789 1.00 0.00 C ATOM 99 C ASP A 10 6.315 -7.179 -0.439 1.00 0.00 C ATOM 100 O ASP A 10 7.265 -7.053 0.310 1.00 0.00 O ATOM 101 CB ASP A 10 7.571 -6.635 -2.566 1.00 0.00 C ATOM 102 CG ASP A 10 7.936 -8.122 -2.623 1.00 0.00 C ATOM 103 OD1 ASP A 10 7.216 -8.867 -3.269 1.00 0.00 O ATOM 104 OD2 ASP A 10 8.930 -8.490 -2.018 1.00 0.00 O ATOM 0 H ASP A 10 6.828 -4.404 -2.074 1.00 0.00 H new ATOM 0 HA ASP A 10 5.409 -6.855 -2.332 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.465 -6.239 -3.576 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.372 -6.073 -2.086 1.00 0.00 H new ATOM 109 N GLY A 11 5.291 -7.934 -0.126 1.00 0.00 N ATOM 110 CA GLY A 11 5.261 -8.671 1.170 1.00 0.00 C ATOM 111 C GLY A 11 3.841 -8.633 1.737 1.00 0.00 C ATOM 112 O GLY A 11 3.179 -7.612 1.707 1.00 0.00 O ATOM 0 H GLY A 11 4.471 -8.071 -0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.579 -9.703 1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.959 -8.220 1.875 1.00 0.00 H new ATOM 116 N LYS A 12 3.368 -9.739 2.254 1.00 0.00 N ATOM 117 CA LYS A 12 1.984 -9.773 2.829 1.00 0.00 C ATOM 118 C LYS A 12 1.909 -8.973 4.143 1.00 0.00 C ATOM 119 O LYS A 12 0.838 -8.763 4.681 1.00 0.00 O ATOM 120 CB LYS A 12 1.690 -11.259 3.081 1.00 0.00 C ATOM 121 CG LYS A 12 2.609 -11.795 4.187 1.00 0.00 C ATOM 122 CD LYS A 12 3.289 -13.084 3.714 1.00 0.00 C ATOM 123 CE LYS A 12 4.778 -13.045 4.086 1.00 0.00 C ATOM 124 NZ LYS A 12 5.489 -12.549 2.869 1.00 0.00 N ATOM 0 H LYS A 12 3.878 -10.621 2.304 1.00 0.00 H new ATOM 0 HA LYS A 12 1.257 -9.320 2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.647 -11.388 3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.840 -11.829 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.361 -11.048 4.442 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.032 -11.988 5.091 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.811 -13.949 4.173 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.176 -13.193 2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.951 -12.385 4.936 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.136 -14.034 4.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.447 -12.952 2.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.964 -12.837 2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.551 -11.511 2.902 1.00 0.00 H new ATOM 138 N SER A 13 3.031 -8.525 4.665 1.00 0.00 N ATOM 139 CA SER A 13 3.009 -7.743 5.940 1.00 0.00 C ATOM 140 C SER A 13 4.009 -6.578 5.868 1.00 0.00 C ATOM 141 O SER A 13 4.784 -6.354 6.779 1.00 0.00 O ATOM 142 CB SER A 13 3.413 -8.744 7.026 1.00 0.00 C ATOM 143 OG SER A 13 2.992 -8.258 8.294 1.00 0.00 O ATOM 0 H SER A 13 3.957 -8.669 4.262 1.00 0.00 H new ATOM 0 HA SER A 13 2.032 -7.303 6.140 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.960 -9.715 6.828 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.493 -8.888 7.020 1.00 0.00 H new ATOM 0 HG SER A 13 3.248 -8.898 8.991 1.00 0.00 H new ATOM 149 N THR A 14 3.988 -5.834 4.788 1.00 0.00 N ATOM 150 CA THR A 14 4.932 -4.677 4.644 1.00 0.00 C ATOM 151 C THR A 14 4.457 -3.483 5.490 1.00 0.00 C ATOM 152 O THR A 14 3.481 -3.571 6.214 1.00 0.00 O ATOM 153 CB THR A 14 4.915 -4.331 3.147 1.00 0.00 C ATOM 154 OG1 THR A 14 5.966 -3.416 2.862 1.00 0.00 O ATOM 155 CG2 THR A 14 3.571 -3.701 2.767 1.00 0.00 C ATOM 0 H THR A 14 3.358 -5.977 3.999 1.00 0.00 H new ATOM 0 HA THR A 14 5.936 -4.920 4.991 1.00 0.00 H new ATOM 0 HB THR A 14 5.055 -5.244 2.568 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.484 -3.741 2.096 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.570 -3.460 1.704 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.766 -4.404 2.980 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.420 -2.790 3.346 1.00 0.00 H new ATOM 163 N PHE A 15 5.144 -2.369 5.405 1.00 0.00 N ATOM 164 CA PHE A 15 4.741 -1.171 6.203 1.00 0.00 C ATOM 165 C PHE A 15 4.735 0.089 5.328 1.00 0.00 C ATOM 166 O PHE A 15 5.517 0.220 4.403 1.00 0.00 O ATOM 167 CB PHE A 15 5.797 -1.057 7.305 1.00 0.00 C ATOM 168 CG PHE A 15 5.277 -1.699 8.571 1.00 0.00 C ATOM 169 CD1 PHE A 15 4.075 -1.256 9.140 1.00 0.00 C ATOM 170 CD2 PHE A 15 5.995 -2.738 9.176 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.593 -1.851 10.312 1.00 0.00 C ATOM 172 CE2 PHE A 15 5.513 -3.333 10.348 1.00 0.00 C ATOM 173 CZ PHE A 15 4.312 -2.890 10.915 1.00 0.00 C ATOM 0 H PHE A 15 5.967 -2.239 4.817 1.00 0.00 H new ATOM 0 HA PHE A 15 3.734 -1.270 6.608 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.720 -1.544 6.990 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.036 -0.009 7.488 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.520 -0.455 8.674 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.921 -3.080 8.738 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.667 -1.509 10.751 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.068 -4.134 10.815 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.940 -3.350 11.818 1.00 0.00 H new ATOM 183 N CYS A 16 3.855 1.016 5.620 1.00 0.00 N ATOM 184 CA CYS A 16 3.781 2.278 4.819 1.00 0.00 C ATOM 185 C CYS A 16 3.799 3.496 5.758 1.00 0.00 C ATOM 186 O CYS A 16 4.184 3.390 6.907 1.00 0.00 O ATOM 187 CB CYS A 16 2.452 2.179 4.063 1.00 0.00 C ATOM 188 SG CYS A 16 2.507 0.760 2.938 1.00 0.00 S ATOM 0 H CYS A 16 3.181 0.952 6.383 1.00 0.00 H new ATOM 0 HA CYS A 16 4.623 2.399 4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.627 2.068 4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.270 3.096 3.502 1.00 0.00 H new ATOM 193 N CYS A 17 3.393 4.650 5.283 1.00 0.00 N ATOM 194 CA CYS A 17 3.401 5.864 6.161 1.00 0.00 C ATOM 195 C CYS A 17 2.220 5.829 7.140 1.00 0.00 C ATOM 196 O CYS A 17 2.385 5.531 8.307 1.00 0.00 O ATOM 197 CB CYS A 17 3.294 7.062 5.211 1.00 0.00 C ATOM 198 SG CYS A 17 4.767 8.104 5.377 1.00 0.00 S ATOM 0 H CYS A 17 3.059 4.803 4.332 1.00 0.00 H new ATOM 0 HA CYS A 17 4.305 5.919 6.768 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.196 6.715 4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.399 7.641 5.439 1.00 0.00 H new ATOM 203 N SER A 18 1.034 6.135 6.677 1.00 0.00 N ATOM 204 CA SER A 18 -0.157 6.126 7.581 1.00 0.00 C ATOM 205 C SER A 18 -1.450 5.976 6.768 1.00 0.00 C ATOM 206 O SER A 18 -1.732 6.761 5.882 1.00 0.00 O ATOM 207 CB SER A 18 -0.126 7.483 8.291 1.00 0.00 C ATOM 208 OG SER A 18 -0.109 8.526 7.324 1.00 0.00 O ATOM 0 H SER A 18 0.839 6.391 5.709 1.00 0.00 H new ATOM 0 HA SER A 18 -0.130 5.294 8.284 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.997 7.587 8.938 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.755 7.551 8.930 1.00 0.00 H new ATOM 0 HG SER A 18 -0.602 8.241 6.527 1.00 0.00 H new ATOM 214 N GLY A 19 -2.237 4.973 7.071 1.00 0.00 N ATOM 215 CA GLY A 19 -3.519 4.763 6.331 1.00 0.00 C ATOM 216 C GLY A 19 -3.240 4.255 4.912 1.00 0.00 C ATOM 217 O GLY A 19 -3.985 4.537 3.994 1.00 0.00 O ATOM 0 H GLY A 19 -2.045 4.288 7.802 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.141 4.045 6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.078 5.698 6.286 1.00 0.00 H new ATOM 221 N TYR A 20 -2.177 3.508 4.722 1.00 0.00 N ATOM 222 CA TYR A 20 -1.861 2.983 3.359 1.00 0.00 C ATOM 223 C TYR A 20 -1.721 1.456 3.401 1.00 0.00 C ATOM 224 O TYR A 20 -1.038 0.913 4.249 1.00 0.00 O ATOM 225 CB TYR A 20 -0.526 3.629 2.969 1.00 0.00 C ATOM 226 CG TYR A 20 -0.670 5.133 2.862 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.792 5.699 2.243 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.328 5.963 3.384 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.914 7.090 2.147 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.206 7.354 3.289 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.914 7.918 2.670 1.00 0.00 C ATOM 232 OH TYR A 20 -1.034 9.290 2.576 1.00 0.00 O ATOM 0 H TYR A 20 -1.517 3.241 5.452 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.647 3.217 2.641 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.233 3.383 3.712 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.184 3.223 2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.564 5.061 1.839 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.194 5.529 3.861 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.780 7.524 1.669 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.977 7.992 3.694 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.254 9.716 2.990 1.00 0.00 H new ATOM 242 N ASN A 21 -2.360 0.764 2.489 1.00 0.00 N ATOM 243 CA ASN A 21 -2.261 -0.731 2.467 1.00 0.00 C ATOM 244 C ASN A 21 -1.501 -1.190 1.221 1.00 0.00 C ATOM 245 O ASN A 21 -1.395 -0.468 0.255 1.00 0.00 O ATOM 246 CB ASN A 21 -3.708 -1.228 2.429 1.00 0.00 C ATOM 247 CG ASN A 21 -3.808 -2.578 3.143 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.439 -3.597 2.594 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.298 -2.630 4.352 1.00 0.00 N ATOM 0 H ASN A 21 -2.946 1.169 1.759 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.722 -1.121 3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.365 -0.502 2.909 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.042 -1.326 1.396 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.371 -3.526 4.835 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.608 -1.775 4.814 1.00 0.00 H new ATOM 256 N CYS A 22 -0.967 -2.383 1.236 1.00 0.00 N ATOM 257 CA CYS A 22 -0.203 -2.876 0.048 1.00 0.00 C ATOM 258 C CYS A 22 -1.129 -3.594 -0.942 1.00 0.00 C ATOM 259 O CYS A 22 -1.981 -4.375 -0.560 1.00 0.00 O ATOM 260 CB CYS A 22 0.830 -3.849 0.620 1.00 0.00 C ATOM 261 SG CYS A 22 1.654 -4.728 -0.731 1.00 0.00 S ATOM 0 H CYS A 22 -1.026 -3.037 2.016 1.00 0.00 H new ATOM 0 HA CYS A 22 0.261 -2.058 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.565 -3.306 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.343 -4.561 1.286 1.00 0.00 H new ATOM 266 N SER A 23 -0.951 -3.339 -2.216 1.00 0.00 N ATOM 267 CA SER A 23 -1.799 -4.008 -3.250 1.00 0.00 C ATOM 268 C SER A 23 -0.999 -5.130 -3.925 1.00 0.00 C ATOM 269 O SER A 23 0.109 -4.910 -4.374 1.00 0.00 O ATOM 270 CB SER A 23 -2.145 -2.914 -4.264 1.00 0.00 C ATOM 271 OG SER A 23 -3.348 -2.270 -3.865 1.00 0.00 O ATOM 0 H SER A 23 -0.252 -2.694 -2.584 1.00 0.00 H new ATOM 0 HA SER A 23 -2.696 -4.456 -2.823 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.334 -2.189 -4.326 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.262 -3.346 -5.258 1.00 0.00 H new ATOM 0 HG SER A 23 -3.832 -1.961 -4.659 1.00 0.00 H new ATOM 277 N PRO A 24 -1.588 -6.302 -3.972 1.00 0.00 N ATOM 278 CA PRO A 24 -0.914 -7.473 -4.598 1.00 0.00 C ATOM 279 C PRO A 24 -0.875 -7.339 -6.128 1.00 0.00 C ATOM 280 O PRO A 24 0.000 -7.879 -6.780 1.00 0.00 O ATOM 281 CB PRO A 24 -1.786 -8.654 -4.177 1.00 0.00 C ATOM 282 CG PRO A 24 -3.135 -8.067 -3.911 1.00 0.00 C ATOM 283 CD PRO A 24 -2.919 -6.647 -3.454 1.00 0.00 C ATOM 0 HA PRO A 24 0.125 -7.577 -4.286 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.832 -9.409 -4.962 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.386 -9.142 -3.288 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.750 -8.093 -4.810 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -3.661 -8.641 -3.148 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -3.686 -5.980 -3.849 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -2.957 -6.568 -2.368 1.00 0.00 H new ATOM 291 N THR A 25 -1.814 -6.630 -6.705 1.00 0.00 N ATOM 292 CA THR A 25 -1.835 -6.467 -8.191 1.00 0.00 C ATOM 293 C THR A 25 -0.910 -5.321 -8.623 1.00 0.00 C ATOM 294 O THR A 25 -0.281 -5.382 -9.663 1.00 0.00 O ATOM 295 CB THR A 25 -3.294 -6.144 -8.538 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.135 -7.182 -8.054 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.454 -6.028 -10.055 1.00 0.00 C ATOM 0 H THR A 25 -2.569 -6.156 -6.209 1.00 0.00 H new ATOM 0 HA THR A 25 -1.482 -7.362 -8.704 1.00 0.00 H new ATOM 0 HB THR A 25 -3.572 -5.198 -8.074 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.068 -6.976 -8.273 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.492 -5.799 -10.295 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.811 -5.232 -10.429 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.173 -6.971 -10.524 1.00 0.00 H new ATOM 305 N TRP A 26 -0.827 -4.278 -7.837 1.00 0.00 N ATOM 306 CA TRP A 26 0.052 -3.121 -8.204 1.00 0.00 C ATOM 307 C TRP A 26 1.438 -3.253 -7.551 1.00 0.00 C ATOM 308 O TRP A 26 2.363 -2.548 -7.910 1.00 0.00 O ATOM 309 CB TRP A 26 -0.672 -1.878 -7.675 1.00 0.00 C ATOM 310 CG TRP A 26 -2.075 -1.813 -8.209 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.534 -2.469 -9.304 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.204 -1.056 -7.687 1.00 0.00 C ATOM 313 NE1 TRP A 26 -3.872 -2.166 -9.477 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.330 -1.297 -8.509 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.358 -0.193 -6.590 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.565 -0.702 -8.249 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.599 0.408 -6.325 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.700 0.155 -7.153 1.00 0.00 C ATOM 0 H TRP A 26 -1.330 -4.175 -6.955 1.00 0.00 H new ATOM 0 HA TRP A 26 0.219 -3.071 -9.280 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.693 -1.899 -6.585 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.125 -0.981 -7.966 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.950 -3.121 -9.937 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.450 -2.540 -10.229 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.516 0.010 -5.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.411 -0.902 -8.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.705 1.069 -5.478 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.652 0.621 -6.945 1.00 0.00 H new ATOM 329 N LYS A 27 1.585 -4.149 -6.597 1.00 0.00 N ATOM 330 CA LYS A 27 2.901 -4.355 -5.906 1.00 0.00 C ATOM 331 C LYS A 27 3.334 -3.117 -5.094 1.00 0.00 C ATOM 332 O LYS A 27 4.460 -3.049 -4.635 1.00 0.00 O ATOM 333 CB LYS A 27 3.917 -4.659 -7.018 1.00 0.00 C ATOM 334 CG LYS A 27 4.277 -6.148 -6.989 1.00 0.00 C ATOM 335 CD LYS A 27 5.117 -6.452 -5.744 1.00 0.00 C ATOM 336 CE LYS A 27 4.693 -7.801 -5.153 1.00 0.00 C ATOM 337 NZ LYS A 27 5.565 -8.811 -5.820 1.00 0.00 N ATOM 0 H LYS A 27 0.835 -4.755 -6.264 1.00 0.00 H new ATOM 0 HA LYS A 27 2.830 -5.169 -5.185 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.499 -4.394 -7.989 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.814 -4.055 -6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.369 -6.751 -6.983 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.832 -6.415 -7.888 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.175 -6.474 -6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.987 -5.663 -5.004 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.828 -7.817 -4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.639 -8.002 -5.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.002 -9.653 -6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.964 -8.404 -6.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.337 -9.081 -5.178 1.00 0.00 H new ATOM 351 N TRP A 28 2.463 -2.152 -4.888 1.00 0.00 N ATOM 352 CA TRP A 28 2.863 -0.957 -4.079 1.00 0.00 C ATOM 353 C TRP A 28 1.768 -0.592 -3.068 1.00 0.00 C ATOM 354 O TRP A 28 0.653 -1.074 -3.141 1.00 0.00 O ATOM 355 CB TRP A 28 3.124 0.187 -5.080 1.00 0.00 C ATOM 356 CG TRP A 28 1.872 0.613 -5.796 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.710 0.988 -5.208 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.658 0.745 -7.231 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.201 1.325 -6.191 1.00 0.00 N ATOM 360 CE2 TRP A 28 0.336 1.192 -7.454 1.00 0.00 C ATOM 361 CE3 TRP A 28 2.476 0.514 -8.353 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.159 1.405 -8.741 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.982 0.727 -9.650 1.00 0.00 C ATOM 364 CH2 TRP A 28 0.667 1.172 -9.843 1.00 0.00 C ATOM 0 H TRP A 28 1.506 -2.142 -5.241 1.00 0.00 H new ATOM 0 HA TRP A 28 3.760 -1.158 -3.493 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.546 1.041 -4.551 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.867 -0.134 -5.810 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.526 1.019 -4.144 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.155 1.635 -6.005 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.491 0.171 -8.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.173 1.747 -8.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.619 0.547 -10.504 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.293 1.335 -10.843 1.00 0.00 H new ATOM 375 N CYS A 29 2.089 0.252 -2.117 1.00 0.00 N ATOM 376 CA CYS A 29 1.084 0.653 -1.086 1.00 0.00 C ATOM 377 C CYS A 29 0.074 1.642 -1.677 1.00 0.00 C ATOM 378 O CYS A 29 0.415 2.477 -2.484 1.00 0.00 O ATOM 379 CB CYS A 29 1.896 1.314 0.030 1.00 0.00 C ATOM 380 SG CYS A 29 1.033 1.115 1.607 1.00 0.00 S ATOM 0 H CYS A 29 3.008 0.681 -2.011 1.00 0.00 H new ATOM 0 HA CYS A 29 0.511 -0.199 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.887 0.865 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.038 2.373 -0.188 1.00 0.00 H new ATOM 385 N VAL A 30 -1.167 1.546 -1.273 1.00 0.00 N ATOM 386 CA VAL A 30 -2.219 2.471 -1.798 1.00 0.00 C ATOM 387 C VAL A 30 -2.914 3.185 -0.635 1.00 0.00 C ATOM 388 O VAL A 30 -2.471 3.118 0.493 1.00 0.00 O ATOM 389 CB VAL A 30 -3.210 1.574 -2.558 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.486 0.868 -3.705 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.803 0.521 -1.612 1.00 0.00 C ATOM 0 H VAL A 30 -1.500 0.860 -0.596 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.804 3.244 -2.445 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.014 2.194 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.189 0.232 -4.243 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.074 1.611 -4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.678 0.256 -3.304 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.503 -0.108 -2.161 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.001 -0.096 -1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.326 1.019 -0.795 1.00 0.00 H new ATOM 401 N TYR A 31 -3.999 3.867 -0.902 1.00 0.00 N ATOM 402 CA TYR A 31 -4.723 4.583 0.193 1.00 0.00 C ATOM 403 C TYR A 31 -5.833 3.694 0.768 1.00 0.00 C ATOM 404 O TYR A 31 -6.594 3.085 0.037 1.00 0.00 O ATOM 405 CB TYR A 31 -5.310 5.835 -0.469 1.00 0.00 C ATOM 406 CG TYR A 31 -6.007 6.685 0.570 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.369 6.975 1.784 1.00 0.00 C ATOM 408 CD2 TYR A 31 -7.290 7.182 0.319 1.00 0.00 C ATOM 409 CE1 TYR A 31 -6.016 7.761 2.743 1.00 0.00 C ATOM 410 CE2 TYR A 31 -7.938 7.968 1.279 1.00 0.00 C ATOM 411 CZ TYR A 31 -7.300 8.257 2.492 1.00 0.00 C ATOM 412 OH TYR A 31 -7.938 9.030 3.439 1.00 0.00 O ATOM 0 H TYR A 31 -4.414 3.959 -1.829 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.067 4.838 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.518 6.409 -0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.014 5.548 -1.250 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.378 6.592 1.979 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.781 6.959 -0.617 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.524 7.985 3.678 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.929 8.351 1.085 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.821 9.293 3.105 1.00 0.00 H new ATOM 422 N ALA A 32 -5.927 3.619 2.073 1.00 0.00 N ATOM 423 CA ALA A 32 -6.985 2.770 2.709 1.00 0.00 C ATOM 424 C ALA A 32 -8.187 3.631 3.121 1.00 0.00 C ATOM 425 O ALA A 32 -8.194 4.835 2.936 1.00 0.00 O ATOM 426 CB ALA A 32 -6.316 2.155 3.941 1.00 0.00 C ATOM 0 H ALA A 32 -5.317 4.109 2.727 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.363 2.008 2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.030 1.517 4.462 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.457 1.560 3.630 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.984 2.949 4.609 1.00 0.00 H new