USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 155:sc= 0 (180deg=-1.01) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 135:sc= 0.145 USER MOD Single : A 17 CYS SG : rot 36:sc= 0.724 USER MOD Single : A 18 SER OG : rot 180:sc= 0 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) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00545 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -2.163 7.351 3.812 1.00 0.00 N ATOM 21 CA GLY A 3 -2.526 6.033 4.422 1.00 0.00 C ATOM 22 C GLY A 3 -1.328 5.080 4.358 1.00 0.00 C ATOM 23 O GLY A 3 -0.540 5.121 3.431 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.834 6.175 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.375 5.600 3.893 1.00 0.00 H new ATOM 27 N GLY A 4 -1.188 4.217 5.334 1.00 0.00 N ATOM 28 CA GLY A 4 -0.043 3.254 5.331 1.00 0.00 C ATOM 29 C GLY A 4 -0.368 2.048 6.220 1.00 0.00 C ATOM 30 O GLY A 4 -1.225 2.116 7.082 1.00 0.00 O ATOM 0 H GLY A 4 -1.817 4.138 6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.160 2.921 4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.859 3.748 5.691 1.00 0.00 H new ATOM 34 N LEU A 5 0.316 0.944 6.011 1.00 0.00 N ATOM 35 CA LEU A 5 0.071 -0.289 6.828 1.00 0.00 C ATOM 36 C LEU A 5 -1.396 -0.731 6.714 1.00 0.00 C ATOM 37 O LEU A 5 -2.245 -0.308 7.479 1.00 0.00 O ATOM 38 CB LEU A 5 0.421 0.094 8.276 1.00 0.00 C ATOM 39 CG LEU A 5 1.451 -0.890 8.846 1.00 0.00 C ATOM 40 CD1 LEU A 5 0.909 -2.322 8.759 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.755 -0.788 8.049 1.00 0.00 C ATOM 0 H LEU A 5 1.041 0.846 5.301 1.00 0.00 H new ATOM 0 HA LEU A 5 0.675 -1.128 6.483 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.819 1.108 8.306 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.479 0.087 8.890 1.00 0.00 H new ATOM 0 HG LEU A 5 1.642 -0.641 9.890 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.646 -3.015 9.165 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.015 -2.397 9.333 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.711 -2.573 7.717 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.485 -1.488 8.455 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.563 -1.030 7.004 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.146 0.227 8.120 1.00 0.00 H new ATOM 53 N MET A 6 -1.693 -1.577 5.754 1.00 0.00 N ATOM 54 CA MET A 6 -3.098 -2.064 5.556 1.00 0.00 C ATOM 55 C MET A 6 -4.043 -0.881 5.292 1.00 0.00 C ATOM 56 O MET A 6 -5.194 -0.894 5.686 1.00 0.00 O ATOM 57 CB MET A 6 -3.472 -2.792 6.855 1.00 0.00 C ATOM 58 CG MET A 6 -3.842 -4.242 6.538 1.00 0.00 C ATOM 59 SD MET A 6 -2.361 -5.142 6.012 1.00 0.00 S ATOM 60 CE MET A 6 -2.959 -6.807 6.390 1.00 0.00 C ATOM 0 H MET A 6 -1.015 -1.955 5.092 1.00 0.00 H new ATOM 0 HA MET A 6 -3.181 -2.727 4.695 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.636 -2.763 7.554 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.310 -2.289 7.338 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.277 -4.718 7.417 1.00 0.00 H new ATOM 0 HG3 MET A 6 -4.597 -4.272 5.753 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.435 -7.532 5.767 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.774 -7.030 7.441 1.00 0.00 H new ATOM 0 HE3 MET A 6 -4.029 -6.863 6.190 1.00 0.00 H new ATOM 70 N ALA A 7 -3.562 0.135 4.618 1.00 0.00 N ATOM 71 CA ALA A 7 -4.426 1.317 4.315 1.00 0.00 C ATOM 72 C ALA A 7 -5.263 1.040 3.065 1.00 0.00 C ATOM 73 O ALA A 7 -4.759 0.560 2.071 1.00 0.00 O ATOM 74 CB ALA A 7 -3.453 2.472 4.064 1.00 0.00 C ATOM 0 H ALA A 7 -2.607 0.196 4.264 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.119 1.543 5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.015 3.377 3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.847 2.637 4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.804 2.225 3.224 1.00 0.00 H new ATOM 80 N GLY A 8 -6.537 1.337 3.107 1.00 0.00 N ATOM 81 CA GLY A 8 -7.407 1.087 1.918 1.00 0.00 C ATOM 82 C GLY A 8 -6.863 1.854 0.708 1.00 0.00 C ATOM 83 O GLY A 8 -6.854 3.070 0.686 1.00 0.00 O ATOM 0 H GLY A 8 -7.012 1.742 3.913 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.441 0.020 1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.429 1.402 2.131 1.00 0.00 H new ATOM 87 N CYS A 9 -6.414 1.144 -0.294 1.00 0.00 N ATOM 88 CA CYS A 9 -5.866 1.808 -1.514 1.00 0.00 C ATOM 89 C CYS A 9 -6.952 1.881 -2.594 1.00 0.00 C ATOM 90 O CYS A 9 -7.351 2.952 -3.010 1.00 0.00 O ATOM 91 CB CYS A 9 -4.698 0.914 -1.951 1.00 0.00 C ATOM 92 SG CYS A 9 -4.454 1.031 -3.741 1.00 0.00 S ATOM 0 H CYS A 9 -6.403 0.124 -0.319 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.538 2.832 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.787 1.214 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.898 -0.120 -1.671 1.00 0.00 H new ATOM 97 N ASP A 10 -7.436 0.746 -3.035 1.00 0.00 N ATOM 98 CA ASP A 10 -8.510 0.715 -4.080 1.00 0.00 C ATOM 99 C ASP A 10 -8.099 1.521 -5.322 1.00 0.00 C ATOM 100 O ASP A 10 -8.796 2.426 -5.743 1.00 0.00 O ATOM 101 CB ASP A 10 -9.736 1.337 -3.406 1.00 0.00 C ATOM 102 CG ASP A 10 -11.006 0.701 -3.976 1.00 0.00 C ATOM 103 OD1 ASP A 10 -11.376 -0.362 -3.503 1.00 0.00 O ATOM 104 OD2 ASP A 10 -11.585 1.287 -4.877 1.00 0.00 O ATOM 0 H ASP A 10 -7.130 -0.172 -2.712 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.705 -0.298 -4.431 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.690 1.182 -2.328 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.749 2.414 -3.572 1.00 0.00 H new ATOM 109 N GLY A 11 -6.977 1.192 -5.916 1.00 0.00 N ATOM 110 CA GLY A 11 -6.526 1.931 -7.132 1.00 0.00 C ATOM 111 C GLY A 11 -5.008 1.802 -7.280 1.00 0.00 C ATOM 112 O GLY A 11 -4.259 2.091 -6.366 1.00 0.00 O ATOM 0 H GLY A 11 -6.356 0.443 -5.610 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.023 1.532 -8.017 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.806 2.982 -7.056 1.00 0.00 H new ATOM 116 N LYS A 12 -4.550 1.376 -8.432 1.00 0.00 N ATOM 117 CA LYS A 12 -3.073 1.229 -8.658 1.00 0.00 C ATOM 118 C LYS A 12 -2.355 2.586 -8.553 1.00 0.00 C ATOM 119 O LYS A 12 -1.148 2.642 -8.414 1.00 0.00 O ATOM 120 CB LYS A 12 -2.929 0.662 -10.077 1.00 0.00 C ATOM 121 CG LYS A 12 -3.530 1.637 -11.102 1.00 0.00 C ATOM 122 CD LYS A 12 -4.758 1.000 -11.760 1.00 0.00 C ATOM 123 CE LYS A 12 -5.759 2.095 -12.152 1.00 0.00 C ATOM 124 NZ LYS A 12 -6.923 1.917 -11.234 1.00 0.00 N ATOM 0 H LYS A 12 -5.134 1.123 -9.229 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.623 0.580 -7.907 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.877 0.489 -10.302 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.432 -0.303 -10.144 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.810 2.569 -10.611 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.787 1.887 -11.860 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.458 0.435 -12.642 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.226 0.294 -11.073 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.320 3.086 -12.041 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.062 1.995 -13.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.646 2.634 -11.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.327 0.968 -11.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.608 2.025 -10.249 1.00 0.00 H new ATOM 138 N SER A 13 -3.084 3.675 -8.616 1.00 0.00 N ATOM 139 CA SER A 13 -2.439 5.021 -8.519 1.00 0.00 C ATOM 140 C SER A 13 -2.954 5.768 -7.280 1.00 0.00 C ATOM 141 O SER A 13 -3.114 6.974 -7.291 1.00 0.00 O ATOM 142 CB SER A 13 -2.840 5.748 -9.806 1.00 0.00 C ATOM 143 OG SER A 13 -1.719 5.811 -10.678 1.00 0.00 O ATOM 0 H SER A 13 -4.097 3.689 -8.730 1.00 0.00 H new ATOM 0 HA SER A 13 -1.356 4.957 -8.415 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.664 5.225 -10.291 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.193 6.753 -9.575 1.00 0.00 H new ATOM 0 HG SER A 13 -1.972 6.274 -11.504 1.00 0.00 H new ATOM 149 N THR A 14 -3.208 5.053 -6.210 1.00 0.00 N ATOM 150 CA THR A 14 -3.712 5.706 -4.961 1.00 0.00 C ATOM 151 C THR A 14 -2.594 6.525 -4.291 1.00 0.00 C ATOM 152 O THR A 14 -1.470 6.558 -4.760 1.00 0.00 O ATOM 153 CB THR A 14 -4.159 4.543 -4.062 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.978 5.044 -3.014 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.936 3.840 -3.466 1.00 0.00 C ATOM 0 H THR A 14 -3.087 4.042 -6.148 1.00 0.00 H new ATOM 0 HA THR A 14 -4.526 6.403 -5.157 1.00 0.00 H new ATOM 0 HB THR A 14 -4.724 3.827 -4.658 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.766 4.470 -2.912 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.263 3.017 -2.830 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.312 3.451 -4.271 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.361 4.551 -2.872 1.00 0.00 H new ATOM 163 N PHE A 15 -2.900 7.185 -3.199 1.00 0.00 N ATOM 164 CA PHE A 15 -1.867 8.004 -2.495 1.00 0.00 C ATOM 165 C PHE A 15 -1.618 7.455 -1.081 1.00 0.00 C ATOM 166 O PHE A 15 -2.516 7.396 -0.260 1.00 0.00 O ATOM 167 CB PHE A 15 -2.457 9.417 -2.436 1.00 0.00 C ATOM 168 CG PHE A 15 -1.592 10.302 -1.567 1.00 0.00 C ATOM 169 CD1 PHE A 15 -0.347 10.746 -2.034 1.00 0.00 C ATOM 170 CD2 PHE A 15 -2.034 10.676 -0.291 1.00 0.00 C ATOM 171 CE1 PHE A 15 0.452 11.562 -1.225 1.00 0.00 C ATOM 172 CE2 PHE A 15 -1.234 11.492 0.516 1.00 0.00 C ATOM 173 CZ PHE A 15 0.009 11.935 0.050 1.00 0.00 C ATOM 0 H PHE A 15 -3.823 7.191 -2.765 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.905 7.986 -3.008 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.525 9.834 -3.441 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.471 9.380 -2.037 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.005 10.459 -3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.993 10.334 0.070 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.411 11.904 -1.584 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.576 11.780 1.499 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.627 12.564 0.674 1.00 0.00 H new ATOM 183 N CYS A 16 -0.400 7.061 -0.795 1.00 0.00 N ATOM 184 CA CYS A 16 -0.075 6.522 0.563 1.00 0.00 C ATOM 185 C CYS A 16 0.915 7.453 1.275 1.00 0.00 C ATOM 186 O CYS A 16 1.197 8.543 0.810 1.00 0.00 O ATOM 187 CB CYS A 16 0.559 5.151 0.305 1.00 0.00 C ATOM 188 SG CYS A 16 -0.727 3.977 -0.194 1.00 0.00 S ATOM 0 H CYS A 16 0.385 7.090 -1.446 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.955 6.447 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.317 5.230 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.062 4.796 1.204 1.00 0.00 H new ATOM 193 N CYS A 17 1.441 7.037 2.403 1.00 0.00 N ATOM 194 CA CYS A 17 2.409 7.903 3.145 1.00 0.00 C ATOM 195 C CYS A 17 3.815 7.768 2.528 1.00 0.00 C ATOM 196 O CYS A 17 4.091 8.333 1.487 1.00 0.00 O ATOM 197 CB CYS A 17 2.380 7.393 4.592 1.00 0.00 C ATOM 198 SG CYS A 17 0.752 7.692 5.326 1.00 0.00 S ATOM 0 H CYS A 17 1.242 6.137 2.840 1.00 0.00 H new ATOM 0 HA CYS A 17 2.148 8.960 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.607 6.327 4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.149 7.895 5.178 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.169 7.522 4.424 1.00 0.00 H new ATOM 203 N SER A 18 4.700 7.025 3.154 1.00 0.00 N ATOM 204 CA SER A 18 6.078 6.855 2.599 1.00 0.00 C ATOM 205 C SER A 18 6.581 5.437 2.886 1.00 0.00 C ATOM 206 O SER A 18 6.661 5.019 4.026 1.00 0.00 O ATOM 207 CB SER A 18 6.936 7.888 3.334 1.00 0.00 C ATOM 208 OG SER A 18 7.416 8.848 2.403 1.00 0.00 O ATOM 0 H SER A 18 4.524 6.529 4.028 1.00 0.00 H new ATOM 0 HA SER A 18 6.112 6.998 1.519 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.349 8.379 4.110 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.772 7.396 3.830 1.00 0.00 H new ATOM 0 HG SER A 18 7.964 9.512 2.871 1.00 0.00 H new ATOM 214 N GLY A 19 6.913 4.691 1.861 1.00 0.00 N ATOM 215 CA GLY A 19 7.402 3.296 2.071 1.00 0.00 C ATOM 216 C GLY A 19 6.212 2.327 2.096 1.00 0.00 C ATOM 217 O GLY A 19 6.291 1.257 2.669 1.00 0.00 O ATOM 0 H GLY A 19 6.866 4.990 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.092 3.019 1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.955 3.232 3.008 1.00 0.00 H new ATOM 221 N TYR A 20 5.111 2.691 1.474 1.00 0.00 N ATOM 222 CA TYR A 20 3.918 1.788 1.453 1.00 0.00 C ATOM 223 C TYR A 20 3.438 1.608 0.012 1.00 0.00 C ATOM 224 O TYR A 20 3.196 2.570 -0.692 1.00 0.00 O ATOM 225 CB TYR A 20 2.843 2.494 2.287 1.00 0.00 C ATOM 226 CG TYR A 20 3.321 2.669 3.711 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.567 1.550 4.514 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.512 3.956 4.226 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.005 1.718 5.833 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.950 4.125 5.546 1.00 0.00 C ATOM 231 CZ TYR A 20 4.197 3.005 6.349 1.00 0.00 C ATOM 232 OH TYR A 20 4.630 3.170 7.648 1.00 0.00 O ATOM 0 H TYR A 20 4.990 3.576 0.981 1.00 0.00 H new ATOM 0 HA TYR A 20 4.145 0.800 1.854 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.613 3.466 1.850 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.921 1.912 2.274 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.419 0.557 4.116 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.322 4.819 3.606 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.195 0.854 6.453 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.097 5.118 5.944 1.00 0.00 H new ATOM 0 HH TYR A 20 4.713 4.126 7.846 1.00 0.00 H new ATOM 242 N ASN A 21 3.304 0.387 -0.434 1.00 0.00 N ATOM 243 CA ASN A 21 2.844 0.150 -1.834 1.00 0.00 C ATOM 244 C ASN A 21 1.454 -0.488 -1.846 1.00 0.00 C ATOM 245 O ASN A 21 1.129 -1.310 -1.010 1.00 0.00 O ATOM 246 CB ASN A 21 3.879 -0.798 -2.441 1.00 0.00 C ATOM 247 CG ASN A 21 4.415 -0.193 -3.740 1.00 0.00 C ATOM 248 OD1 ASN A 21 4.176 -0.714 -4.809 1.00 0.00 O ATOM 249 ND2 ASN A 21 5.131 0.898 -3.689 1.00 0.00 N ATOM 0 H ASN A 21 3.493 -0.455 0.109 1.00 0.00 H new ATOM 0 HA ASN A 21 2.763 1.079 -2.398 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.696 -0.962 -1.738 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.428 -1.770 -2.638 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.490 1.313 -4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.331 1.335 -2.789 1.00 0.00 H new ATOM 256 N CYS A 22 0.635 -0.113 -2.797 1.00 0.00 N ATOM 257 CA CYS A 22 -0.739 -0.691 -2.878 1.00 0.00 C ATOM 258 C CYS A 22 -0.688 -2.088 -3.506 1.00 0.00 C ATOM 259 O CYS A 22 -0.154 -2.276 -4.583 1.00 0.00 O ATOM 260 CB CYS A 22 -1.530 0.271 -3.765 1.00 0.00 C ATOM 261 SG CYS A 22 -3.145 -0.447 -4.156 1.00 0.00 S ATOM 0 H CYS A 22 0.860 0.569 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.197 -0.801 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.660 1.226 -3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.978 0.471 -4.684 1.00 0.00 H new ATOM 266 N SER A 23 -1.244 -3.067 -2.839 1.00 0.00 N ATOM 267 CA SER A 23 -1.236 -4.455 -3.389 1.00 0.00 C ATOM 268 C SER A 23 -2.391 -4.636 -4.385 1.00 0.00 C ATOM 269 O SER A 23 -3.494 -4.190 -4.135 1.00 0.00 O ATOM 270 CB SER A 23 -1.422 -5.367 -2.174 1.00 0.00 C ATOM 271 OG SER A 23 -0.219 -6.087 -1.937 1.00 0.00 O ATOM 0 H SER A 23 -1.704 -2.964 -1.935 1.00 0.00 H new ATOM 0 HA SER A 23 -0.315 -4.681 -3.927 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.683 -4.775 -1.297 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.245 -6.060 -2.348 1.00 0.00 H new ATOM 0 HG SER A 23 -0.335 -6.671 -1.158 1.00 0.00 H new ATOM 277 N PRO A 24 -2.097 -5.287 -5.486 1.00 0.00 N ATOM 278 CA PRO A 24 -3.129 -5.531 -6.529 1.00 0.00 C ATOM 279 C PRO A 24 -4.093 -6.647 -6.098 1.00 0.00 C ATOM 280 O PRO A 24 -5.257 -6.640 -6.449 1.00 0.00 O ATOM 281 CB PRO A 24 -2.314 -5.961 -7.745 1.00 0.00 C ATOM 282 CG PRO A 24 -1.040 -6.519 -7.189 1.00 0.00 C ATOM 283 CD PRO A 24 -0.791 -5.847 -5.862 1.00 0.00 C ATOM 0 HA PRO A 24 -3.751 -4.657 -6.720 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.848 -6.708 -8.332 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.118 -5.117 -8.406 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.117 -7.599 -7.063 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.211 -6.336 -7.873 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.434 -6.558 -5.117 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.034 -5.068 -5.947 1.00 0.00 H new ATOM 291 N THR A 25 -3.610 -7.606 -5.348 1.00 0.00 N ATOM 292 CA THR A 25 -4.484 -8.734 -4.896 1.00 0.00 C ATOM 293 C THR A 25 -5.224 -8.371 -3.600 1.00 0.00 C ATOM 294 O THR A 25 -6.304 -8.866 -3.338 1.00 0.00 O ATOM 295 CB THR A 25 -3.521 -9.902 -4.649 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.799 -10.180 -5.843 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.310 -11.145 -4.229 1.00 0.00 C ATOM 0 H THR A 25 -2.643 -7.657 -5.027 1.00 0.00 H new ATOM 0 HA THR A 25 -5.250 -8.974 -5.634 1.00 0.00 H new ATOM 0 HB THR A 25 -2.825 -9.633 -3.854 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.182 -10.925 -5.686 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.621 -11.972 -4.055 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.862 -10.933 -3.313 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.010 -11.416 -5.020 1.00 0.00 H new ATOM 305 N TRP A 26 -4.646 -7.524 -2.785 1.00 0.00 N ATOM 306 CA TRP A 26 -5.307 -7.141 -1.495 1.00 0.00 C ATOM 307 C TRP A 26 -5.978 -5.761 -1.606 1.00 0.00 C ATOM 308 O TRP A 26 -6.893 -5.454 -0.865 1.00 0.00 O ATOM 309 CB TRP A 26 -4.177 -7.105 -0.460 1.00 0.00 C ATOM 310 CG TRP A 26 -3.393 -8.382 -0.510 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.275 -8.580 -1.247 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.650 -9.634 0.187 1.00 0.00 C ATOM 313 NE1 TRP A 26 -1.834 -9.875 -1.050 1.00 0.00 N ATOM 314 CE2 TRP A 26 -2.646 -10.564 -0.173 1.00 0.00 C ATOM 315 CE3 TRP A 26 -4.646 -10.049 1.086 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -2.632 -11.861 0.343 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.636 -11.352 1.608 1.00 0.00 C ATOM 318 CH2 TRP A 26 -3.631 -12.257 1.236 1.00 0.00 C ATOM 0 H TRP A 26 -3.744 -7.080 -2.956 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.093 -7.845 -1.222 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.520 -6.258 -0.656 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.592 -6.962 0.538 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.805 -7.846 -1.885 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.009 -10.273 -1.498 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -5.425 -9.361 1.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -1.855 -12.553 0.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.406 -11.659 2.300 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.629 -13.259 1.639 1.00 0.00 H new ATOM 329 N LYS A 27 -5.534 -4.939 -2.531 1.00 0.00 N ATOM 330 CA LYS A 27 -6.136 -3.576 -2.727 1.00 0.00 C ATOM 331 C LYS A 27 -5.852 -2.633 -1.541 1.00 0.00 C ATOM 332 O LYS A 27 -6.607 -1.713 -1.289 1.00 0.00 O ATOM 333 CB LYS A 27 -7.645 -3.815 -2.892 1.00 0.00 C ATOM 334 CG LYS A 27 -8.236 -2.761 -3.833 1.00 0.00 C ATOM 335 CD LYS A 27 -7.693 -2.967 -5.251 1.00 0.00 C ATOM 336 CE LYS A 27 -8.681 -3.810 -6.065 1.00 0.00 C ATOM 337 NZ LYS A 27 -7.857 -4.884 -6.689 1.00 0.00 N ATOM 0 H LYS A 27 -4.768 -5.158 -3.168 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.701 -3.082 -3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.823 -4.813 -3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.139 -3.767 -1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.324 -2.833 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.983 -1.762 -3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.538 -2.003 -5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.723 -3.463 -5.211 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.458 -4.231 -5.427 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.182 -3.207 -6.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.467 -5.501 -7.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.130 -4.455 -7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.398 -5.446 -5.944 1.00 0.00 H new ATOM 351 N TRP A 28 -4.759 -2.820 -0.833 1.00 0.00 N ATOM 352 CA TRP A 28 -4.434 -1.891 0.300 1.00 0.00 C ATOM 353 C TRP A 28 -2.948 -1.504 0.266 1.00 0.00 C ATOM 354 O TRP A 28 -2.177 -2.042 -0.504 1.00 0.00 O ATOM 355 CB TRP A 28 -4.810 -2.624 1.608 1.00 0.00 C ATOM 356 CG TRP A 28 -4.091 -3.940 1.775 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.834 -4.230 1.357 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.580 -5.144 2.439 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.533 -5.533 1.710 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.574 -6.136 2.380 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.791 -5.469 3.078 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.760 -7.403 2.932 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.981 -6.744 3.635 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.967 -7.708 3.562 1.00 0.00 C ATOM 0 H TRP A 28 -4.084 -3.569 -0.989 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.996 -0.960 0.224 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.580 -1.981 2.457 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.886 -2.800 1.623 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.175 -3.553 0.833 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.647 -5.992 1.499 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.579 -4.733 3.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.975 -8.143 2.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.915 -6.983 4.123 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.119 -8.686 3.993 1.00 0.00 H new ATOM 375 N CYS A 29 -2.542 -0.562 1.083 1.00 0.00 N ATOM 376 CA CYS A 29 -1.108 -0.137 1.088 1.00 0.00 C ATOM 377 C CYS A 29 -0.352 -0.845 2.216 1.00 0.00 C ATOM 378 O CYS A 29 -0.735 -0.781 3.368 1.00 0.00 O ATOM 379 CB CYS A 29 -1.136 1.380 1.313 1.00 0.00 C ATOM 380 SG CYS A 29 0.070 2.167 0.215 1.00 0.00 S ATOM 0 H CYS A 29 -3.141 -0.070 1.746 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.598 -0.393 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.134 1.771 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.903 1.610 2.353 1.00 0.00 H new ATOM 385 N VAL A 30 0.721 -1.521 1.887 1.00 0.00 N ATOM 386 CA VAL A 30 1.516 -2.246 2.930 1.00 0.00 C ATOM 387 C VAL A 30 2.977 -1.794 2.891 1.00 0.00 C ATOM 388 O VAL A 30 3.426 -1.203 1.929 1.00 0.00 O ATOM 389 CB VAL A 30 1.409 -3.739 2.580 1.00 0.00 C ATOM 390 CG1 VAL A 30 -0.011 -4.234 2.849 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.754 -3.963 1.101 1.00 0.00 C ATOM 0 H VAL A 30 1.083 -1.603 0.937 1.00 0.00 H new ATOM 0 HA VAL A 30 1.141 -2.043 3.933 1.00 0.00 H new ATOM 0 HB VAL A 30 2.113 -4.294 3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.081 -5.293 2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.252 -4.093 3.903 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.715 -3.670 2.237 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.675 -5.024 0.866 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.061 -3.400 0.476 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.772 -3.624 0.910 1.00 0.00 H new ATOM 401 N TYR A 31 3.721 -2.073 3.932 1.00 0.00 N ATOM 402 CA TYR A 31 5.159 -1.662 3.963 1.00 0.00 C ATOM 403 C TYR A 31 5.924 -2.304 2.798 1.00 0.00 C ATOM 404 O TYR A 31 5.828 -3.494 2.559 1.00 0.00 O ATOM 405 CB TYR A 31 5.694 -2.172 5.303 1.00 0.00 C ATOM 406 CG TYR A 31 6.853 -1.310 5.744 1.00 0.00 C ATOM 407 CD1 TYR A 31 8.123 -1.504 5.189 1.00 0.00 C ATOM 408 CD2 TYR A 31 6.654 -0.314 6.708 1.00 0.00 C ATOM 409 CE1 TYR A 31 9.196 -0.705 5.600 1.00 0.00 C ATOM 410 CE2 TYR A 31 7.727 0.486 7.118 1.00 0.00 C ATOM 411 CZ TYR A 31 8.999 0.290 6.564 1.00 0.00 C ATOM 412 OH TYR A 31 10.057 1.077 6.972 1.00 0.00 O ATOM 0 H TYR A 31 3.395 -2.568 4.762 1.00 0.00 H new ATOM 0 HA TYR A 31 5.278 -0.583 3.862 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.904 -2.150 6.054 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.014 -3.209 5.208 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.275 -2.270 4.443 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.673 -0.163 7.135 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.176 -0.856 5.173 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.574 1.254 7.861 1.00 0.00 H new ATOM 0 HH TYR A 31 9.747 1.718 7.645 1.00 0.00 H new ATOM 422 N ALA A 32 6.679 -1.515 2.072 1.00 0.00 N ATOM 423 CA ALA A 32 7.455 -2.060 0.916 1.00 0.00 C ATOM 424 C ALA A 32 8.946 -2.146 1.267 1.00 0.00 C ATOM 425 O ALA A 32 9.435 -1.418 2.110 1.00 0.00 O ATOM 426 CB ALA A 32 7.226 -1.054 -0.217 1.00 0.00 C ATOM 0 H ALA A 32 6.791 -0.514 2.232 1.00 0.00 H new ATOM 0 HA ALA A 32 7.139 -3.066 0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.764 -1.380 -1.107 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.161 -0.992 -0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.591 -0.073 0.088 1.00 0.00 H new