USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 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 -123:sc= -0.0357 (180deg=-1.32) USER MOD Single : A 12 LYS NZ :NH3+ -151:sc= 0.102 (180deg=-0.84) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 11:sc= 0.146 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.167 K(o=-0.17,f=-2.9!) USER MOD Single : A 23 SER OG : rot 177:sc= 1.38 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.0127) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.731 5.713 5.150 1.00 0.00 N ATOM 11 CA CYS A 2 7.270 5.953 4.939 1.00 0.00 C ATOM 12 C CYS A 2 6.882 5.600 3.498 1.00 0.00 C ATOM 13 O CYS A 2 7.605 5.894 2.562 1.00 0.00 O ATOM 14 CB CYS A 2 7.069 7.449 5.197 1.00 0.00 C ATOM 15 SG CYS A 2 5.582 7.699 6.190 1.00 0.00 S ATOM 0 HA CYS A 2 6.652 5.341 5.596 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.937 7.859 5.714 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.980 7.983 4.251 1.00 0.00 H new ATOM 20 N GLY A 3 5.748 4.972 3.314 1.00 0.00 N ATOM 21 CA GLY A 3 5.307 4.597 1.938 1.00 0.00 C ATOM 22 C GLY A 3 4.499 5.745 1.327 1.00 0.00 C ATOM 23 O GLY A 3 4.865 6.901 1.439 1.00 0.00 O ATOM 0 H GLY A 3 5.107 4.703 4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.174 4.377 1.315 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.702 3.691 1.973 1.00 0.00 H new ATOM 27 N GLY A 4 3.403 5.436 0.679 1.00 0.00 N ATOM 28 CA GLY A 4 2.572 6.510 0.060 1.00 0.00 C ATOM 29 C GLY A 4 1.401 5.891 -0.710 1.00 0.00 C ATOM 30 O GLY A 4 0.804 4.920 -0.279 1.00 0.00 O ATOM 0 H GLY A 4 3.050 4.487 0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.196 7.180 0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.183 7.111 -0.613 1.00 0.00 H new ATOM 34 N LEU A 5 1.067 6.454 -1.845 1.00 0.00 N ATOM 35 CA LEU A 5 -0.068 5.912 -2.657 1.00 0.00 C ATOM 36 C LEU A 5 0.435 4.921 -3.720 1.00 0.00 C ATOM 37 O LEU A 5 -0.346 4.204 -4.320 1.00 0.00 O ATOM 38 CB LEU A 5 -0.705 7.137 -3.319 1.00 0.00 C ATOM 39 CG LEU A 5 -2.201 7.162 -3.004 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.760 8.559 -3.277 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.923 6.138 -3.883 1.00 0.00 C ATOM 0 H LEU A 5 1.533 7.268 -2.246 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.779 5.362 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.230 8.049 -2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.549 7.104 -4.397 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.356 6.912 -1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.826 8.575 -3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.246 9.286 -2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.607 8.814 -4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.990 6.155 -3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.768 6.386 -4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.526 5.143 -3.683 1.00 0.00 H new ATOM 53 N MET A 6 1.726 4.863 -3.950 1.00 0.00 N ATOM 54 CA MET A 6 2.273 3.907 -4.962 1.00 0.00 C ATOM 55 C MET A 6 3.694 3.475 -4.568 1.00 0.00 C ATOM 56 O MET A 6 4.531 3.216 -5.413 1.00 0.00 O ATOM 57 CB MET A 6 2.290 4.683 -6.284 1.00 0.00 C ATOM 58 CG MET A 6 0.921 4.580 -6.962 1.00 0.00 C ATOM 59 SD MET A 6 1.140 4.518 -8.757 1.00 0.00 S ATOM 60 CE MET A 6 -0.517 3.920 -9.166 1.00 0.00 C ATOM 0 H MET A 6 2.424 5.438 -3.479 1.00 0.00 H new ATOM 0 HA MET A 6 1.674 2.999 -5.036 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.537 5.728 -6.100 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.063 4.284 -6.941 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.399 3.687 -6.618 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.303 5.436 -6.690 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.439 2.990 -9.730 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.076 3.742 -8.248 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.035 4.667 -9.767 1.00 0.00 H new ATOM 70 N ALA A 7 3.971 3.393 -3.286 1.00 0.00 N ATOM 71 CA ALA A 7 5.336 2.977 -2.831 1.00 0.00 C ATOM 72 C ALA A 7 5.525 1.470 -3.037 1.00 0.00 C ATOM 73 O ALA A 7 4.591 0.702 -2.931 1.00 0.00 O ATOM 74 CB ALA A 7 5.390 3.327 -1.341 1.00 0.00 C ATOM 0 H ALA A 7 3.310 3.596 -2.536 1.00 0.00 H new ATOM 0 HA ALA A 7 6.126 3.477 -3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.364 3.050 -0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.236 4.398 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.609 2.782 -0.811 1.00 0.00 H new ATOM 80 N GLY A 8 6.731 1.043 -3.326 1.00 0.00 N ATOM 81 CA GLY A 8 6.985 -0.415 -3.539 1.00 0.00 C ATOM 82 C GLY A 8 6.709 -1.182 -2.242 1.00 0.00 C ATOM 83 O GLY A 8 7.287 -0.898 -1.210 1.00 0.00 O ATOM 0 H GLY A 8 7.550 1.643 -3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.347 -0.792 -4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.017 -0.572 -3.853 1.00 0.00 H new ATOM 87 N CYS A 9 5.828 -2.151 -2.289 1.00 0.00 N ATOM 88 CA CYS A 9 5.508 -2.942 -1.062 1.00 0.00 C ATOM 89 C CYS A 9 6.428 -4.163 -0.967 1.00 0.00 C ATOM 90 O CYS A 9 7.309 -4.215 -0.131 1.00 0.00 O ATOM 91 CB CYS A 9 4.046 -3.368 -1.231 1.00 0.00 C ATOM 92 SG CYS A 9 3.609 -4.565 0.055 1.00 0.00 S ATOM 0 H CYS A 9 5.316 -2.428 -3.127 1.00 0.00 H new ATOM 0 HA CYS A 9 5.655 -2.368 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.393 -2.497 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.897 -3.808 -2.217 1.00 0.00 H new ATOM 97 N ASP A 10 6.226 -5.139 -1.823 1.00 0.00 N ATOM 98 CA ASP A 10 7.077 -6.374 -1.812 1.00 0.00 C ATOM 99 C ASP A 10 6.946 -7.115 -0.472 1.00 0.00 C ATOM 100 O ASP A 10 7.567 -6.758 0.512 1.00 0.00 O ATOM 101 CB ASP A 10 8.514 -5.880 -2.026 1.00 0.00 C ATOM 102 CG ASP A 10 9.361 -7.007 -2.619 1.00 0.00 C ATOM 103 OD1 ASP A 10 9.400 -7.117 -3.834 1.00 0.00 O ATOM 104 OD2 ASP A 10 9.958 -7.741 -1.849 1.00 0.00 O ATOM 0 H ASP A 10 5.498 -5.132 -2.538 1.00 0.00 H new ATOM 0 HA ASP A 10 6.775 -7.081 -2.585 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.517 -5.019 -2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.941 -5.550 -1.079 1.00 0.00 H new ATOM 109 N GLY A 11 6.144 -8.152 -0.432 1.00 0.00 N ATOM 110 CA GLY A 11 5.971 -8.923 0.837 1.00 0.00 C ATOM 111 C GLY A 11 4.482 -9.052 1.195 1.00 0.00 C ATOM 112 O GLY A 11 4.122 -9.816 2.072 1.00 0.00 O ATOM 0 H GLY A 11 5.602 -8.497 -1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.411 -9.914 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.503 -8.424 1.647 1.00 0.00 H new ATOM 116 N LYS A 12 3.614 -8.315 0.530 1.00 0.00 N ATOM 117 CA LYS A 12 2.144 -8.389 0.832 1.00 0.00 C ATOM 118 C LYS A 12 1.869 -8.007 2.296 1.00 0.00 C ATOM 119 O LYS A 12 0.835 -8.339 2.846 1.00 0.00 O ATOM 120 CB LYS A 12 1.736 -9.848 0.577 1.00 0.00 C ATOM 121 CG LYS A 12 2.314 -10.340 -0.757 1.00 0.00 C ATOM 122 CD LYS A 12 1.911 -11.803 -0.990 1.00 0.00 C ATOM 123 CE LYS A 12 2.339 -12.674 0.203 1.00 0.00 C ATOM 124 NZ LYS A 12 3.816 -12.495 0.332 1.00 0.00 N ATOM 0 H LYS A 12 3.864 -7.662 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 12 1.577 -7.696 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.093 -10.480 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.649 -9.931 0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.948 -9.718 -1.574 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.400 -10.249 -0.749 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.832 -11.872 -1.130 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.375 -12.174 -1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.827 -12.366 1.115 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.086 -13.721 0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.236 -13.355 0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.228 -12.320 -0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.015 -11.685 0.954 1.00 0.00 H new ATOM 138 N SER A 13 2.788 -7.315 2.929 1.00 0.00 N ATOM 139 CA SER A 13 2.590 -6.916 4.357 1.00 0.00 C ATOM 140 C SER A 13 3.682 -5.920 4.781 1.00 0.00 C ATOM 141 O SER A 13 4.272 -6.043 5.839 1.00 0.00 O ATOM 142 CB SER A 13 2.708 -8.221 5.151 1.00 0.00 C ATOM 143 OG SER A 13 1.956 -8.112 6.352 1.00 0.00 O ATOM 0 H SER A 13 3.669 -7.009 2.515 1.00 0.00 H new ATOM 0 HA SER A 13 1.631 -6.425 4.524 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.342 -9.057 4.555 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.753 -8.427 5.381 1.00 0.00 H new ATOM 0 HG SER A 13 2.029 -8.947 6.861 1.00 0.00 H new ATOM 149 N THR A 14 3.952 -4.938 3.958 1.00 0.00 N ATOM 150 CA THR A 14 5.007 -3.932 4.299 1.00 0.00 C ATOM 151 C THR A 14 4.446 -2.846 5.229 1.00 0.00 C ATOM 152 O THR A 14 3.247 -2.706 5.386 1.00 0.00 O ATOM 153 CB THR A 14 5.430 -3.332 2.950 1.00 0.00 C ATOM 154 OG1 THR A 14 6.653 -2.629 3.110 1.00 0.00 O ATOM 155 CG2 THR A 14 4.351 -2.372 2.436 1.00 0.00 C ATOM 0 H THR A 14 3.487 -4.788 3.063 1.00 0.00 H new ATOM 0 HA THR A 14 5.847 -4.382 4.828 1.00 0.00 H new ATOM 0 HB THR A 14 5.560 -4.137 2.227 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.926 -2.247 2.250 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.663 -1.953 1.479 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.414 -2.913 2.307 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.208 -1.566 3.156 1.00 0.00 H new ATOM 163 N PHE A 15 5.311 -2.075 5.840 1.00 0.00 N ATOM 164 CA PHE A 15 4.841 -0.992 6.756 1.00 0.00 C ATOM 165 C PHE A 15 5.004 0.370 6.074 1.00 0.00 C ATOM 166 O PHE A 15 6.099 0.883 5.941 1.00 0.00 O ATOM 167 CB PHE A 15 5.740 -1.098 7.994 1.00 0.00 C ATOM 168 CG PHE A 15 4.902 -1.468 9.198 1.00 0.00 C ATOM 169 CD1 PHE A 15 3.999 -2.538 9.124 1.00 0.00 C ATOM 170 CD2 PHE A 15 5.029 -0.741 10.387 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.226 -2.878 10.239 1.00 0.00 C ATOM 172 CE2 PHE A 15 4.255 -1.083 11.503 1.00 0.00 C ATOM 173 CZ PHE A 15 3.353 -2.151 11.429 1.00 0.00 C ATOM 0 H PHE A 15 6.324 -2.150 5.743 1.00 0.00 H new ATOM 0 HA PHE A 15 3.788 -1.092 7.018 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.513 -1.849 7.831 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.248 -0.150 8.169 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.900 -3.099 8.207 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.724 0.084 10.444 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.530 -3.702 10.182 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.354 -0.523 12.421 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.755 -2.414 12.289 1.00 0.00 H new ATOM 183 N CYS A 16 3.917 0.951 5.632 1.00 0.00 N ATOM 184 CA CYS A 16 3.992 2.277 4.945 1.00 0.00 C ATOM 185 C CYS A 16 3.959 3.415 5.977 1.00 0.00 C ATOM 186 O CYS A 16 4.545 3.309 7.039 1.00 0.00 O ATOM 187 CB CYS A 16 2.757 2.316 4.037 1.00 0.00 C ATOM 188 SG CYS A 16 2.808 0.927 2.878 1.00 0.00 S ATOM 0 H CYS A 16 2.978 0.563 5.718 1.00 0.00 H new ATOM 0 HA CYS A 16 4.914 2.404 4.378 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.850 2.267 4.639 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.726 3.258 3.490 1.00 0.00 H new ATOM 193 N CYS A 17 3.286 4.502 5.676 1.00 0.00 N ATOM 194 CA CYS A 17 3.222 5.641 6.641 1.00 0.00 C ATOM 195 C CYS A 17 2.255 5.307 7.788 1.00 0.00 C ATOM 196 O CYS A 17 2.600 4.582 8.701 1.00 0.00 O ATOM 197 CB CYS A 17 2.717 6.832 5.815 1.00 0.00 C ATOM 198 SG CYS A 17 4.078 7.531 4.855 1.00 0.00 S ATOM 0 H CYS A 17 2.779 4.647 4.803 1.00 0.00 H new ATOM 0 HA CYS A 17 4.186 5.855 7.102 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.917 6.511 5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.297 7.592 6.474 1.00 0.00 H new ATOM 203 N SER A 18 1.052 5.827 7.748 1.00 0.00 N ATOM 204 CA SER A 18 0.067 5.538 8.835 1.00 0.00 C ATOM 205 C SER A 18 -1.351 5.461 8.250 1.00 0.00 C ATOM 206 O SER A 18 -2.211 6.262 8.568 1.00 0.00 O ATOM 207 CB SER A 18 0.193 6.715 9.805 1.00 0.00 C ATOM 208 OG SER A 18 1.334 6.523 10.633 1.00 0.00 O ATOM 0 H SER A 18 0.710 6.440 7.008 1.00 0.00 H new ATOM 0 HA SER A 18 0.257 4.586 9.330 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.285 7.649 9.251 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.705 6.794 10.417 1.00 0.00 H new ATOM 0 HG SER A 18 1.875 5.787 10.279 1.00 0.00 H new ATOM 214 N GLY A 19 -1.596 4.501 7.394 1.00 0.00 N ATOM 215 CA GLY A 19 -2.949 4.364 6.778 1.00 0.00 C ATOM 216 C GLY A 19 -2.827 3.653 5.428 1.00 0.00 C ATOM 217 O GLY A 19 -3.578 2.745 5.129 1.00 0.00 O ATOM 0 H GLY A 19 -0.914 3.804 7.095 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.606 3.800 7.440 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.400 5.347 6.644 1.00 0.00 H new ATOM 221 N TYR A 20 -1.882 4.060 4.614 1.00 0.00 N ATOM 222 CA TYR A 20 -1.700 3.412 3.277 1.00 0.00 C ATOM 223 C TYR A 20 -1.496 1.901 3.443 1.00 0.00 C ATOM 224 O TYR A 20 -0.658 1.463 4.210 1.00 0.00 O ATOM 225 CB TYR A 20 -0.440 4.052 2.677 1.00 0.00 C ATOM 226 CG TYR A 20 -0.639 5.544 2.500 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.904 6.057 2.185 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.450 6.413 2.647 1.00 0.00 C ATOM 229 CE1 TYR A 20 -2.080 7.434 2.017 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.271 7.792 2.481 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.993 8.302 2.166 1.00 0.00 C ATOM 232 OH TYR A 20 -1.167 9.662 1.999 1.00 0.00 O ATOM 0 H TYR A 20 -1.228 4.815 4.819 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.571 3.554 2.638 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.415 3.867 3.328 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.213 3.592 1.715 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.744 5.388 2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.427 6.020 2.888 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.055 7.828 1.772 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.110 8.463 2.596 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.312 10.121 2.139 1.00 0.00 H new ATOM 242 N ASN A 21 -2.254 1.105 2.732 1.00 0.00 N ATOM 243 CA ASN A 21 -2.105 -0.380 2.848 1.00 0.00 C ATOM 244 C ASN A 21 -1.407 -0.943 1.607 1.00 0.00 C ATOM 245 O ASN A 21 -1.386 -0.324 0.565 1.00 0.00 O ATOM 246 CB ASN A 21 -3.534 -0.922 2.958 1.00 0.00 C ATOM 247 CG ASN A 21 -3.536 -2.236 3.751 1.00 0.00 C ATOM 248 OD1 ASN A 21 -2.521 -2.647 4.281 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.644 -2.917 3.857 1.00 0.00 N ATOM 0 H ASN A 21 -2.970 1.418 2.076 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.498 -0.665 3.707 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.173 -0.189 3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.947 -1.087 1.963 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.657 -3.791 4.383 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.497 -2.575 3.414 1.00 0.00 H new ATOM 256 N CYS A 22 -0.835 -2.114 1.716 1.00 0.00 N ATOM 257 CA CYS A 22 -0.128 -2.719 0.545 1.00 0.00 C ATOM 258 C CYS A 22 -1.096 -3.558 -0.299 1.00 0.00 C ATOM 259 O CYS A 22 -1.842 -4.369 0.218 1.00 0.00 O ATOM 260 CB CYS A 22 0.961 -3.605 1.157 1.00 0.00 C ATOM 261 SG CYS A 22 1.605 -4.741 -0.097 1.00 0.00 S ATOM 0 H CYS A 22 -0.826 -2.679 2.565 1.00 0.00 H new ATOM 0 HA CYS A 22 0.285 -1.961 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.768 -2.986 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.555 -4.169 1.997 1.00 0.00 H new ATOM 266 N SER A 23 -1.075 -3.373 -1.599 1.00 0.00 N ATOM 267 CA SER A 23 -1.977 -4.165 -2.493 1.00 0.00 C ATOM 268 C SER A 23 -1.214 -5.375 -3.050 1.00 0.00 C ATOM 269 O SER A 23 -0.129 -5.226 -3.578 1.00 0.00 O ATOM 270 CB SER A 23 -2.376 -3.210 -3.623 1.00 0.00 C ATOM 271 OG SER A 23 -3.786 -3.019 -3.601 1.00 0.00 O ATOM 0 H SER A 23 -0.470 -2.706 -2.079 1.00 0.00 H new ATOM 0 HA SER A 23 -2.853 -4.545 -1.968 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.866 -2.254 -3.504 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.068 -3.618 -4.586 1.00 0.00 H new ATOM 0 HG SER A 23 -4.038 -2.365 -4.286 1.00 0.00 H new ATOM 277 N PRO A 24 -1.802 -6.540 -2.905 1.00 0.00 N ATOM 278 CA PRO A 24 -1.156 -7.787 -3.395 1.00 0.00 C ATOM 279 C PRO A 24 -1.200 -7.869 -4.929 1.00 0.00 C ATOM 280 O PRO A 24 -0.378 -8.524 -5.542 1.00 0.00 O ATOM 281 CB PRO A 24 -1.996 -8.896 -2.766 1.00 0.00 C ATOM 282 CG PRO A 24 -3.333 -8.277 -2.510 1.00 0.00 C ATOM 283 CD PRO A 24 -3.107 -6.805 -2.282 1.00 0.00 C ATOM 0 HA PRO A 24 -0.101 -7.848 -3.128 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.080 -9.753 -3.434 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.545 -9.256 -1.841 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.000 -8.437 -3.358 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -3.808 -8.732 -1.641 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -3.895 -6.206 -2.738 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.097 -6.563 -1.219 1.00 0.00 H new ATOM 291 N THR A 25 -2.150 -7.215 -5.550 1.00 0.00 N ATOM 292 CA THR A 25 -2.249 -7.260 -7.042 1.00 0.00 C ATOM 293 C THR A 25 -1.390 -6.159 -7.679 1.00 0.00 C ATOM 294 O THR A 25 -0.894 -6.311 -8.779 1.00 0.00 O ATOM 295 CB THR A 25 -3.734 -7.034 -7.352 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.516 -7.990 -6.648 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.976 -7.187 -8.855 1.00 0.00 C ATOM 0 H THR A 25 -2.863 -6.651 -5.087 1.00 0.00 H new ATOM 0 HA THR A 25 -1.887 -8.206 -7.444 1.00 0.00 H new ATOM 0 HB THR A 25 -4.018 -6.029 -7.041 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.465 -7.845 -6.844 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.032 -7.026 -9.072 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.378 -6.454 -9.396 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.690 -8.191 -9.169 1.00 0.00 H new ATOM 305 N TRP A 26 -1.215 -5.052 -7.001 1.00 0.00 N ATOM 306 CA TRP A 26 -0.393 -3.938 -7.575 1.00 0.00 C ATOM 307 C TRP A 26 1.037 -3.965 -7.013 1.00 0.00 C ATOM 308 O TRP A 26 1.926 -3.333 -7.550 1.00 0.00 O ATOM 309 CB TRP A 26 -1.104 -2.648 -7.155 1.00 0.00 C ATOM 310 CG TRP A 26 -2.553 -2.698 -7.537 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.082 -3.467 -8.519 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.665 -1.957 -6.960 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.443 -3.247 -8.572 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.852 -2.323 -7.633 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.755 -1.012 -5.924 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -6.086 -1.771 -7.292 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.996 -0.454 -5.577 1.00 0.00 C ATOM 318 CH2 TRP A 26 -6.159 -0.832 -6.260 1.00 0.00 C ATOM 0 H TRP A 26 -1.604 -4.870 -6.076 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.306 -4.024 -8.658 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.011 -2.509 -6.078 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.626 -1.791 -7.630 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.529 -4.142 -9.156 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.072 -3.712 -9.227 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.864 -0.713 -5.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.979 -2.067 -7.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.054 0.271 -4.779 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -7.110 -0.398 -5.989 1.00 0.00 H new ATOM 329 N LYS A 27 1.261 -4.694 -5.942 1.00 0.00 N ATOM 330 CA LYS A 27 2.628 -4.783 -5.331 1.00 0.00 C ATOM 331 C LYS A 27 3.085 -3.436 -4.734 1.00 0.00 C ATOM 332 O LYS A 27 4.249 -3.266 -4.423 1.00 0.00 O ATOM 333 CB LYS A 27 3.560 -5.217 -6.472 1.00 0.00 C ATOM 334 CG LYS A 27 4.739 -6.015 -5.905 1.00 0.00 C ATOM 335 CD LYS A 27 6.043 -5.248 -6.151 1.00 0.00 C ATOM 336 CE LYS A 27 7.225 -6.223 -6.132 1.00 0.00 C ATOM 337 NZ LYS A 27 7.296 -6.780 -7.515 1.00 0.00 N ATOM 0 H LYS A 27 0.545 -5.238 -5.460 1.00 0.00 H new ATOM 0 HA LYS A 27 2.637 -5.490 -4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.011 -5.824 -7.191 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.926 -4.341 -7.008 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.599 -6.181 -4.837 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.788 -6.996 -6.377 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.998 -4.734 -7.111 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.177 -4.484 -5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.151 -5.714 -5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.072 -7.013 -5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.786 -7.697 -7.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.333 -6.910 -7.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.818 -6.122 -8.128 1.00 0.00 H new ATOM 351 N TRP A 28 2.191 -2.486 -4.545 1.00 0.00 N ATOM 352 CA TRP A 28 2.613 -1.182 -3.937 1.00 0.00 C ATOM 353 C TRP A 28 1.599 -0.726 -2.880 1.00 0.00 C ATOM 354 O TRP A 28 0.498 -1.239 -2.801 1.00 0.00 O ATOM 355 CB TRP A 28 2.731 -0.167 -5.092 1.00 0.00 C ATOM 356 CG TRP A 28 1.396 0.157 -5.701 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.329 0.682 -5.050 1.00 0.00 C ATOM 358 CD2 TRP A 28 0.991 0.016 -7.092 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.706 0.853 -5.952 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.346 0.456 -7.224 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.650 -0.456 -8.238 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -1.006 0.429 -8.453 1.00 0.00 C ATOM 363 CZ3 TRP A 28 0.992 -0.485 -9.476 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.334 -0.044 -9.584 1.00 0.00 C ATOM 0 H TRP A 28 1.202 -2.558 -4.783 1.00 0.00 H new ATOM 0 HA TRP A 28 3.569 -1.277 -3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.192 0.749 -4.723 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.391 -0.569 -5.861 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.293 0.927 -3.999 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.623 1.227 -5.707 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.671 -0.799 -8.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.028 0.771 -8.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.510 -0.849 -10.351 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.836 -0.070 -10.540 1.00 0.00 H new ATOM 375 N CYS A 29 1.971 0.229 -2.059 1.00 0.00 N ATOM 376 CA CYS A 29 1.038 0.716 -0.995 1.00 0.00 C ATOM 377 C CYS A 29 0.012 1.689 -1.584 1.00 0.00 C ATOM 378 O CYS A 29 0.343 2.557 -2.364 1.00 0.00 O ATOM 379 CB CYS A 29 1.928 1.423 0.031 1.00 0.00 C ATOM 380 SG CYS A 29 1.212 1.231 1.681 1.00 0.00 S ATOM 0 H CYS A 29 2.880 0.691 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 29 0.472 -0.100 -0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.933 1.003 0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.019 2.480 -0.217 1.00 0.00 H new ATOM 385 N VAL A 30 -1.232 1.540 -1.207 1.00 0.00 N ATOM 386 CA VAL A 30 -2.309 2.439 -1.728 1.00 0.00 C ATOM 387 C VAL A 30 -2.873 3.297 -0.591 1.00 0.00 C ATOM 388 O VAL A 30 -2.311 3.364 0.482 1.00 0.00 O ATOM 389 CB VAL A 30 -3.390 1.494 -2.278 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.808 0.636 -3.402 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.906 0.579 -1.158 1.00 0.00 C ATOM 0 H VAL A 30 -1.552 0.826 -0.553 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.942 3.123 -2.493 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.214 2.092 -2.666 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.579 -0.031 -3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.452 1.281 -4.205 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.977 0.045 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.671 -0.087 -1.556 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.080 -0.012 -0.762 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.333 1.186 -0.360 1.00 0.00 H new ATOM 401 N TYR A 31 -3.984 3.945 -0.820 1.00 0.00 N ATOM 402 CA TYR A 31 -4.597 4.793 0.250 1.00 0.00 C ATOM 403 C TYR A 31 -5.540 3.950 1.122 1.00 0.00 C ATOM 404 O TYR A 31 -5.923 2.854 0.756 1.00 0.00 O ATOM 405 CB TYR A 31 -5.371 5.899 -0.485 1.00 0.00 C ATOM 406 CG TYR A 31 -6.436 5.295 -1.379 1.00 0.00 C ATOM 407 CD1 TYR A 31 -7.625 4.810 -0.824 1.00 0.00 C ATOM 408 CD2 TYR A 31 -6.231 5.224 -2.762 1.00 0.00 C ATOM 409 CE1 TYR A 31 -8.608 4.254 -1.649 1.00 0.00 C ATOM 410 CE2 TYR A 31 -7.213 4.669 -3.589 1.00 0.00 C ATOM 411 CZ TYR A 31 -8.402 4.184 -3.031 1.00 0.00 C ATOM 412 OH TYR A 31 -9.372 3.635 -3.847 1.00 0.00 O ATOM 0 H TYR A 31 -4.496 3.925 -1.702 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.844 5.214 0.916 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.833 6.571 0.239 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.683 6.498 -1.082 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.784 4.865 0.243 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.313 5.598 -3.191 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.525 3.879 -1.220 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.054 4.615 -4.656 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.071 3.665 -4.779 1.00 0.00 H new ATOM 422 N ALA A 32 -5.918 4.460 2.268 1.00 0.00 N ATOM 423 CA ALA A 32 -6.841 3.697 3.166 1.00 0.00 C ATOM 424 C ALA A 32 -8.246 4.312 3.128 1.00 0.00 C ATOM 425 O ALA A 32 -8.523 5.199 2.342 1.00 0.00 O ATOM 426 CB ALA A 32 -6.235 3.831 4.568 1.00 0.00 C ATOM 0 H ALA A 32 -5.628 5.372 2.621 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.941 2.655 2.863 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.857 3.296 5.286 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.230 3.408 4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.186 4.884 4.844 1.00 0.00 H new