USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 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 Set 1.1: A 22 HIS : no HD1:sc= -1.23! C(o=-1.2!,f=-7.2!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.0101 USER MOD Set 2.1: A 12 CYS SG : rot -102:sc= 0.573 USER MOD Set 2.2: A 14 THR OG1 : rot 180:sc= 0.164 USER MOD Set 2.3: A 17 CYS SG : rot 178:sc= 1.41 USER MOD Set 2.4: A 36 CYS SG : rot 23:sc= -2.36! USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 1.84 (180deg=1.43) USER MOD Single : A 20 SER OG : rot 88:sc= 1.34 USER MOD Single : A 26 ASN : amide:sc= -0.0341 K(o=-0.034,f=-1.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 9:sc= 0.705 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -0.823 F(o=-1.5,f=-0.82) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0873 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LEU A 10 -3.700 -7.597 -9.470 1.00 0.00 N ATOM 16 CA LEU A 10 -4.701 -8.493 -8.903 1.00 0.00 C ATOM 17 C LEU A 10 -4.172 -9.176 -7.654 1.00 0.00 C ATOM 18 O LEU A 10 -4.912 -9.869 -6.957 1.00 0.00 O ATOM 19 CB LEU A 10 -5.137 -9.547 -9.924 1.00 0.00 C ATOM 20 CG LEU A 10 -6.187 -9.080 -10.934 1.00 0.00 C ATOM 21 CD1 LEU A 10 -6.457 -10.170 -11.961 1.00 0.00 C ATOM 22 CD2 LEU A 10 -7.475 -8.694 -10.225 1.00 0.00 C ATOM 0 HA LEU A 10 -5.567 -7.888 -8.634 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.257 -9.887 -10.470 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.531 -10.409 -9.386 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.800 -8.202 -11.451 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.206 -9.822 -12.672 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.535 -10.406 -12.492 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.824 -11.063 -11.456 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.210 -8.364 -10.959 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.865 -9.556 -9.683 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.275 -7.884 -9.523 1.00 0.00 H new ATOM 34 N LYS A 11 -2.889 -8.987 -7.377 1.00 0.00 N ATOM 35 CA LYS A 11 -2.269 -9.577 -6.198 1.00 0.00 C ATOM 36 C LYS A 11 -0.874 -9.002 -5.987 1.00 0.00 C ATOM 37 O LYS A 11 -0.193 -8.635 -6.951 1.00 0.00 O ATOM 38 CB LYS A 11 -2.190 -11.104 -6.330 1.00 0.00 C ATOM 39 CG LYS A 11 -2.596 -11.855 -5.065 1.00 0.00 C ATOM 40 CD LYS A 11 -1.448 -11.957 -4.070 1.00 0.00 C ATOM 41 CE LYS A 11 -0.415 -12.983 -4.511 1.00 0.00 C ATOM 42 NZ LYS A 11 0.797 -12.949 -3.656 1.00 0.00 N ATOM 0 H LYS A 11 -2.257 -8.430 -7.952 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.887 -9.334 -5.334 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.832 -11.422 -7.151 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.171 -11.384 -6.596 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.438 -11.347 -4.596 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.936 -12.856 -5.331 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.971 -10.983 -3.962 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.838 -12.231 -3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.855 -13.979 -4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.134 -12.794 -5.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.384 -13.785 -3.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.342 -12.087 -3.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.516 -12.951 -2.655 1.00 0.00 H new ATOM 56 N CYS A 12 -0.466 -8.913 -4.726 1.00 0.00 N ATOM 57 CA CYS A 12 0.850 -8.398 -4.378 1.00 0.00 C ATOM 58 C CYS A 12 1.940 -9.287 -4.970 1.00 0.00 C ATOM 59 O CYS A 12 1.837 -10.518 -4.925 1.00 0.00 O ATOM 60 CB CYS A 12 0.995 -8.325 -2.856 1.00 0.00 C ATOM 61 SG CYS A 12 -0.468 -7.678 -2.014 1.00 0.00 S ATOM 0 H CYS A 12 -1.032 -9.193 -3.925 1.00 0.00 H new ATOM 0 HA CYS A 12 0.957 -7.396 -4.792 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.212 -9.322 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.851 -7.696 -2.612 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.262 -6.440 -1.675 1.00 0.00 H new ATOM 67 N PRO A 13 3.000 -8.673 -5.529 1.00 0.00 N ATOM 68 CA PRO A 13 4.116 -9.400 -6.144 1.00 0.00 C ATOM 69 C PRO A 13 4.823 -10.327 -5.161 1.00 0.00 C ATOM 70 O PRO A 13 5.474 -11.290 -5.562 1.00 0.00 O ATOM 71 CB PRO A 13 5.070 -8.291 -6.605 1.00 0.00 C ATOM 72 CG PRO A 13 4.669 -7.085 -5.832 1.00 0.00 C ATOM 73 CD PRO A 13 3.194 -7.217 -5.605 1.00 0.00 C ATOM 0 HA PRO A 13 3.772 -10.046 -6.952 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.108 -8.558 -6.408 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.983 -8.118 -7.678 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.207 -7.031 -4.886 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.900 -6.173 -6.383 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.881 -6.720 -4.687 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.619 -6.775 -6.419 1.00 0.00 H new ATOM 81 N THR A 14 4.689 -10.030 -3.877 1.00 0.00 N ATOM 82 CA THR A 14 5.304 -10.826 -2.829 1.00 0.00 C ATOM 83 C THR A 14 4.639 -12.204 -2.730 1.00 0.00 C ATOM 84 O THR A 14 3.437 -12.305 -2.475 1.00 0.00 O ATOM 85 CB THR A 14 5.192 -10.091 -1.484 1.00 0.00 C ATOM 86 OG1 THR A 14 4.320 -8.956 -1.638 1.00 0.00 O ATOM 87 CG2 THR A 14 6.560 -9.633 -1.002 1.00 0.00 C ATOM 0 H THR A 14 4.153 -9.233 -3.535 1.00 0.00 H new ATOM 0 HA THR A 14 6.356 -10.970 -3.076 1.00 0.00 H new ATOM 0 HB THR A 14 4.782 -10.774 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.243 -8.484 -0.783 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.455 -9.115 -0.048 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.210 -10.499 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.997 -8.956 -1.736 1.00 0.00 H new ATOM 95 N PRO A 15 5.412 -13.286 -2.944 1.00 0.00 N ATOM 96 CA PRO A 15 4.893 -14.661 -2.891 1.00 0.00 C ATOM 97 C PRO A 15 4.413 -15.054 -1.497 1.00 0.00 C ATOM 98 O PRO A 15 3.562 -15.928 -1.352 1.00 0.00 O ATOM 99 CB PRO A 15 6.093 -15.529 -3.294 1.00 0.00 C ATOM 100 CG PRO A 15 7.062 -14.592 -3.928 1.00 0.00 C ATOM 101 CD PRO A 15 6.848 -13.262 -3.264 1.00 0.00 C ATOM 0 HA PRO A 15 4.026 -14.779 -3.541 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.532 -16.020 -2.426 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.794 -16.315 -3.988 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.086 -14.937 -3.789 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.892 -14.523 -5.002 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.460 -13.153 -2.369 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.101 -12.434 -3.926 1.00 0.00 H new ATOM 109 N GLY A 16 4.958 -14.407 -0.475 1.00 0.00 N ATOM 110 CA GLY A 16 4.565 -14.717 0.883 1.00 0.00 C ATOM 111 C GLY A 16 3.464 -13.809 1.392 1.00 0.00 C ATOM 112 O GLY A 16 3.065 -13.899 2.553 1.00 0.00 O ATOM 0 H GLY A 16 5.663 -13.675 -0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.229 -15.753 0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.433 -14.632 1.537 1.00 0.00 H new ATOM 116 N CYS A 17 2.962 -12.940 0.527 1.00 0.00 N ATOM 117 CA CYS A 17 1.907 -12.018 0.912 1.00 0.00 C ATOM 118 C CYS A 17 0.575 -12.452 0.316 1.00 0.00 C ATOM 119 O CYS A 17 0.439 -12.578 -0.905 1.00 0.00 O ATOM 120 CB CYS A 17 2.241 -10.593 0.467 1.00 0.00 C ATOM 121 SG CYS A 17 1.179 -9.325 1.197 1.00 0.00 S ATOM 0 H CYS A 17 3.268 -12.855 -0.442 1.00 0.00 H new ATOM 0 HA CYS A 17 1.827 -12.032 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.278 -10.377 0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.164 -10.535 -0.619 1.00 0.00 H new ATOM 0 HG CYS A 17 1.573 -8.150 0.804 1.00 0.00 H new ATOM 127 N ASP A 18 -0.401 -12.680 1.185 1.00 0.00 N ATOM 128 CA ASP A 18 -1.729 -13.094 0.761 1.00 0.00 C ATOM 129 C ASP A 18 -2.524 -11.895 0.253 1.00 0.00 C ATOM 130 O ASP A 18 -3.155 -11.958 -0.806 1.00 0.00 O ATOM 131 CB ASP A 18 -2.464 -13.789 1.915 1.00 0.00 C ATOM 132 CG ASP A 18 -2.703 -12.876 3.103 1.00 0.00 C ATOM 133 OD1 ASP A 18 -1.721 -12.326 3.646 1.00 0.00 O ATOM 134 OD2 ASP A 18 -3.874 -12.695 3.493 1.00 0.00 O ATOM 0 H ASP A 18 -0.295 -12.584 2.195 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.629 -13.806 -0.058 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.422 -14.165 1.554 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.884 -14.653 2.239 1.00 0.00 H new ATOM 139 N GLY A 19 -2.487 -10.802 1.002 1.00 0.00 N ATOM 140 CA GLY A 19 -3.195 -9.605 0.597 1.00 0.00 C ATOM 141 C GLY A 19 -4.355 -9.251 1.508 1.00 0.00 C ATOM 142 O GLY A 19 -4.946 -8.182 1.371 1.00 0.00 O ATOM 0 H GLY A 19 -1.979 -10.723 1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.495 -8.770 0.571 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.568 -9.739 -0.418 1.00 0.00 H new ATOM 146 N SER A 20 -4.698 -10.140 2.427 1.00 0.00 N ATOM 147 CA SER A 20 -5.793 -9.878 3.351 1.00 0.00 C ATOM 148 C SER A 20 -5.254 -9.404 4.695 1.00 0.00 C ATOM 149 O SER A 20 -4.927 -10.208 5.572 1.00 0.00 O ATOM 150 CB SER A 20 -6.664 -11.123 3.532 1.00 0.00 C ATOM 151 OG SER A 20 -6.265 -12.159 2.647 1.00 0.00 O ATOM 0 H SER A 20 -4.239 -11.042 2.554 1.00 0.00 H new ATOM 0 HA SER A 20 -6.414 -9.088 2.927 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.594 -11.473 4.562 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.709 -10.869 3.352 1.00 0.00 H new ATOM 0 HG SER A 20 -5.556 -12.691 3.065 1.00 0.00 H new ATOM 157 N GLY A 21 -5.139 -8.093 4.835 1.00 0.00 N ATOM 158 CA GLY A 21 -4.640 -7.511 6.059 1.00 0.00 C ATOM 159 C GLY A 21 -3.899 -6.221 5.796 1.00 0.00 C ATOM 160 O GLY A 21 -3.846 -5.760 4.654 1.00 0.00 O ATOM 0 H GLY A 21 -5.386 -7.416 4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.471 -7.323 6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.976 -8.219 6.556 1.00 0.00 H new ATOM 164 N HIS A 22 -3.333 -5.637 6.840 1.00 0.00 N ATOM 165 CA HIS A 22 -2.586 -4.397 6.710 1.00 0.00 C ATOM 166 C HIS A 22 -1.758 -4.147 7.961 1.00 0.00 C ATOM 167 O HIS A 22 -2.191 -4.461 9.071 1.00 0.00 O ATOM 168 CB HIS A 22 -3.538 -3.219 6.467 1.00 0.00 C ATOM 169 CG HIS A 22 -2.848 -1.994 5.949 1.00 0.00 C ATOM 170 ND1 HIS A 22 -2.842 -0.817 6.657 1.00 0.00 N ATOM 171 CD2 HIS A 22 -2.162 -1.820 4.797 1.00 0.00 C ATOM 172 CE1 HIS A 22 -2.152 0.042 5.921 1.00 0.00 C ATOM 173 NE2 HIS A 22 -1.722 -0.524 4.785 1.00 0.00 N ATOM 0 H HIS A 22 -3.377 -6.004 7.791 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.916 -4.487 5.855 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.306 -3.523 5.756 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -4.046 -2.974 7.399 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.993 -2.563 4.031 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.961 1.067 6.201 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.172 -0.075 4.052 1.00 0.00 H new ATOM 181 N ILE A 23 -0.570 -3.591 7.772 1.00 0.00 N ATOM 182 CA ILE A 23 0.329 -3.288 8.879 1.00 0.00 C ATOM 183 C ILE A 23 -0.305 -2.283 9.837 1.00 0.00 C ATOM 184 O ILE A 23 -0.323 -2.492 11.048 1.00 0.00 O ATOM 185 CB ILE A 23 1.672 -2.727 8.363 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.414 -3.785 7.542 1.00 0.00 C ATOM 187 CG2 ILE A 23 2.542 -2.240 9.514 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.872 -4.983 8.349 1.00 0.00 C ATOM 0 H ILE A 23 -0.203 -3.338 6.855 1.00 0.00 H new ATOM 0 HA ILE A 23 0.515 -4.220 9.413 1.00 0.00 H new ATOM 0 HB ILE A 23 1.456 -1.874 7.720 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.763 -4.129 6.738 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.282 -3.323 7.073 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.481 -1.850 9.121 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.020 -1.451 10.056 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.748 -3.069 10.190 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.389 -5.686 7.696 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.550 -4.654 9.136 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.007 -5.472 8.797 1.00 0.00 H new ATOM 200 N THR A 24 -0.832 -1.195 9.285 1.00 0.00 N ATOM 201 CA THR A 24 -1.461 -0.162 10.091 1.00 0.00 C ATOM 202 C THR A 24 -2.909 -0.531 10.413 1.00 0.00 C ATOM 203 O THR A 24 -3.509 0.003 11.345 1.00 0.00 O ATOM 204 CB THR A 24 -1.424 1.194 9.363 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.386 1.176 8.375 1.00 0.00 O ATOM 206 CG2 THR A 24 -1.184 2.337 10.346 1.00 0.00 C ATOM 0 H THR A 24 -0.835 -1.008 8.282 1.00 0.00 H new ATOM 0 HA THR A 24 -0.901 -0.081 11.023 1.00 0.00 H new ATOM 0 HB THR A 24 -2.389 1.357 8.882 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.362 2.038 7.910 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.162 3.283 9.805 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.987 2.358 11.083 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.231 2.187 10.853 1.00 0.00 H new ATOM 214 N GLY A 25 -3.464 -1.455 9.635 1.00 0.00 N ATOM 215 CA GLY A 25 -4.832 -1.888 9.853 1.00 0.00 C ATOM 216 C GLY A 25 -5.844 -0.978 9.191 1.00 0.00 C ATOM 217 O GLY A 25 -6.997 -0.902 9.623 1.00 0.00 O ATOM 0 H GLY A 25 -2.990 -1.912 8.856 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.954 -2.901 9.469 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.030 -1.927 10.924 1.00 0.00 H new ATOM 221 N ASN A 26 -5.422 -0.300 8.133 1.00 0.00 N ATOM 222 CA ASN A 26 -6.307 0.611 7.415 1.00 0.00 C ATOM 223 C ASN A 26 -7.040 -0.119 6.289 1.00 0.00 C ATOM 224 O ASN A 26 -7.972 0.417 5.695 1.00 0.00 O ATOM 225 CB ASN A 26 -5.520 1.794 6.840 1.00 0.00 C ATOM 226 CG ASN A 26 -6.395 3.009 6.577 1.00 0.00 C ATOM 227 OD1 ASN A 26 -7.376 3.252 7.279 1.00 0.00 O ATOM 228 ND2 ASN A 26 -6.038 3.791 5.570 1.00 0.00 N ATOM 0 H ASN A 26 -4.477 -0.362 7.753 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.042 0.990 8.125 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.725 2.067 7.534 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.041 1.488 5.910 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.583 4.626 5.355 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.218 3.558 5.009 1.00 0.00 H new ATOM 235 N TYR A 27 -6.613 -1.345 5.998 1.00 0.00 N ATOM 236 CA TYR A 27 -7.229 -2.135 4.936 1.00 0.00 C ATOM 237 C TYR A 27 -7.453 -3.566 5.381 1.00 0.00 C ATOM 238 O TYR A 27 -6.797 -4.056 6.301 1.00 0.00 O ATOM 239 CB TYR A 27 -6.352 -2.156 3.683 1.00 0.00 C ATOM 240 CG TYR A 27 -6.002 -0.789 3.156 1.00 0.00 C ATOM 241 CD1 TYR A 27 -6.951 -0.006 2.521 1.00 0.00 C ATOM 242 CD2 TYR A 27 -4.718 -0.291 3.287 1.00 0.00 C ATOM 243 CE1 TYR A 27 -6.626 1.239 2.031 1.00 0.00 C ATOM 244 CE2 TYR A 27 -4.386 0.954 2.802 1.00 0.00 C ATOM 245 CZ TYR A 27 -5.343 1.717 2.174 1.00 0.00 C ATOM 246 OH TYR A 27 -5.016 2.962 1.681 1.00 0.00 O ATOM 0 H TYR A 27 -5.845 -1.812 6.481 1.00 0.00 H new ATOM 0 HA TYR A 27 -8.185 -1.664 4.708 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.431 -2.695 3.906 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.867 -2.714 2.901 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.959 -0.377 2.409 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.964 -0.888 3.778 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.375 1.839 1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.380 1.330 2.914 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.072 3.149 1.865 1.00 0.00 H new ATOM 256 N ALA A 28 -8.384 -4.228 4.715 1.00 0.00 N ATOM 257 CA ALA A 28 -8.691 -5.616 5.003 1.00 0.00 C ATOM 258 C ALA A 28 -8.224 -6.492 3.844 1.00 0.00 C ATOM 259 O ALA A 28 -8.030 -7.693 3.996 1.00 0.00 O ATOM 260 CB ALA A 28 -10.180 -5.793 5.256 1.00 0.00 C ATOM 0 H ALA A 28 -8.944 -3.821 3.965 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.164 -5.920 5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.391 -6.841 5.470 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.480 -5.181 6.107 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.738 -5.484 4.372 1.00 0.00 H new ATOM 266 N SER A 29 -8.039 -5.869 2.680 1.00 0.00 N ATOM 267 CA SER A 29 -7.584 -6.572 1.487 1.00 0.00 C ATOM 268 C SER A 29 -6.963 -5.596 0.490 1.00 0.00 C ATOM 269 O SER A 29 -7.556 -4.565 0.167 1.00 0.00 O ATOM 270 CB SER A 29 -8.745 -7.323 0.821 1.00 0.00 C ATOM 271 OG SER A 29 -9.159 -8.436 1.600 1.00 0.00 O ATOM 0 H SER A 29 -8.199 -4.871 2.541 1.00 0.00 H new ATOM 0 HA SER A 29 -6.827 -7.294 1.794 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.586 -6.644 0.679 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.440 -7.663 -0.169 1.00 0.00 H new ATOM 0 HG SER A 29 -8.714 -8.408 2.473 1.00 0.00 H new ATOM 277 N HIS A 30 -5.759 -5.911 0.033 1.00 0.00 N ATOM 278 CA HIS A 30 -5.058 -5.083 -0.941 1.00 0.00 C ATOM 279 C HIS A 30 -4.299 -5.970 -1.921 1.00 0.00 C ATOM 280 O HIS A 30 -4.177 -7.178 -1.707 1.00 0.00 O ATOM 281 CB HIS A 30 -4.109 -4.072 -0.263 1.00 0.00 C ATOM 282 CG HIS A 30 -3.084 -4.673 0.662 1.00 0.00 C ATOM 283 ND1 HIS A 30 -2.361 -5.819 0.557 1.00 0.00 N flip ATOM 284 CD2 HIS A 30 -2.682 -4.084 1.839 1.00 0.00 C flip ATOM 285 CE1 HIS A 30 -1.522 -5.934 1.659 1.00 0.00 C flip ATOM 286 NE2 HIS A 30 -1.755 -4.866 2.397 1.00 0.00 N flip ATOM 0 H HIS A 30 -5.243 -6.741 0.324 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.801 -4.501 -1.487 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.589 -3.510 -1.039 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.709 -3.357 0.301 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.052 -3.152 2.241 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.825 -6.732 1.868 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -1.287 -4.664 3.280 1.00 0.00 H new ATOM 294 N ARG A 31 -3.809 -5.381 -3.003 1.00 0.00 N ATOM 295 CA ARG A 31 -3.079 -6.137 -4.016 1.00 0.00 C ATOM 296 C ARG A 31 -1.774 -5.432 -4.382 1.00 0.00 C ATOM 297 O ARG A 31 -1.297 -5.534 -5.511 1.00 0.00 O ATOM 298 CB ARG A 31 -3.935 -6.309 -5.278 1.00 0.00 C ATOM 299 CG ARG A 31 -5.435 -6.392 -5.017 1.00 0.00 C ATOM 300 CD ARG A 31 -5.932 -7.831 -4.938 1.00 0.00 C ATOM 301 NE ARG A 31 -5.540 -8.494 -3.693 1.00 0.00 N ATOM 302 CZ ARG A 31 -5.935 -9.720 -3.347 1.00 0.00 C ATOM 303 NH1 ARG A 31 -6.707 -10.424 -4.162 1.00 0.00 N ATOM 304 NH2 ARG A 31 -5.554 -10.245 -2.186 1.00 0.00 N ATOM 0 H ARG A 31 -3.902 -4.385 -3.203 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.849 -7.118 -3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.741 -5.473 -5.950 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.618 -7.214 -5.796 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.668 -5.878 -4.084 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.969 -5.869 -5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.019 -7.842 -5.025 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.539 -8.394 -5.785 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.928 -7.988 -3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.000 -10.028 -5.055 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.008 -11.361 -3.896 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.957 -9.710 -1.556 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.859 -11.183 -1.926 1.00 0.00 H new ATOM 318 N SER A 32 -1.197 -4.721 -3.424 1.00 0.00 N ATOM 319 CA SER A 32 0.043 -3.994 -3.656 1.00 0.00 C ATOM 320 C SER A 32 0.927 -4.032 -2.418 1.00 0.00 C ATOM 321 O SER A 32 0.558 -4.632 -1.406 1.00 0.00 O ATOM 322 CB SER A 32 -0.269 -2.545 -4.030 1.00 0.00 C ATOM 323 OG SER A 32 -1.214 -1.985 -3.133 1.00 0.00 O ATOM 0 H SER A 32 -1.568 -4.632 -2.478 1.00 0.00 H new ATOM 0 HA SER A 32 0.578 -4.471 -4.477 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.648 -1.955 -4.014 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.658 -2.503 -5.047 1.00 0.00 H new ATOM 0 HG SER A 32 -1.398 -1.057 -3.389 1.00 0.00 H new ATOM 329 N LEU A 33 2.080 -3.375 -2.497 1.00 0.00 N ATOM 330 CA LEU A 33 3.020 -3.318 -1.381 1.00 0.00 C ATOM 331 C LEU A 33 2.633 -2.209 -0.404 1.00 0.00 C ATOM 332 O LEU A 33 3.433 -1.794 0.433 1.00 0.00 O ATOM 333 CB LEU A 33 4.444 -3.075 -1.892 1.00 0.00 C ATOM 334 CG LEU A 33 5.033 -4.191 -2.759 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.416 -3.804 -3.263 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.091 -5.501 -1.989 1.00 0.00 C ATOM 0 H LEU A 33 2.388 -2.871 -3.329 1.00 0.00 H new ATOM 0 HA LEU A 33 2.983 -4.276 -0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.452 -2.149 -2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.098 -2.922 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 33 4.380 -4.332 -3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.818 -4.610 -3.877 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.345 -2.894 -3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.077 -3.630 -2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.513 -6.279 -2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.717 -5.376 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.085 -5.788 -1.683 1.00 0.00 H new ATOM 348 N SER A 34 1.402 -1.734 -0.524 1.00 0.00 N ATOM 349 CA SER A 34 0.896 -0.680 0.338 1.00 0.00 C ATOM 350 C SER A 34 0.553 -1.223 1.727 1.00 0.00 C ATOM 351 O SER A 34 -0.615 -1.455 2.045 1.00 0.00 O ATOM 352 CB SER A 34 -0.336 -0.021 -0.300 1.00 0.00 C ATOM 353 OG SER A 34 -0.058 1.302 -0.750 1.00 0.00 O ATOM 0 H SER A 34 0.731 -2.066 -1.217 1.00 0.00 H new ATOM 0 HA SER A 34 1.677 0.071 0.455 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.677 -0.626 -1.140 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.150 0.006 0.425 1.00 0.00 H new ATOM 0 HG SER A 34 -0.865 1.687 -1.151 1.00 0.00 H new ATOM 359 N GLY A 35 1.587 -1.454 2.535 1.00 0.00 N ATOM 360 CA GLY A 35 1.394 -1.948 3.884 1.00 0.00 C ATOM 361 C GLY A 35 1.170 -3.448 3.949 1.00 0.00 C ATOM 362 O GLY A 35 0.293 -3.912 4.681 1.00 0.00 O ATOM 0 H GLY A 35 2.562 -1.305 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.266 -1.692 4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.539 -1.440 4.330 1.00 0.00 H new ATOM 366 N CYS A 36 1.961 -4.206 3.190 1.00 0.00 N ATOM 367 CA CYS A 36 1.850 -5.666 3.172 1.00 0.00 C ATOM 368 C CYS A 36 2.086 -6.251 4.565 1.00 0.00 C ATOM 369 O CYS A 36 3.143 -6.041 5.160 1.00 0.00 O ATOM 370 CB CYS A 36 2.863 -6.261 2.192 1.00 0.00 C ATOM 371 SG CYS A 36 2.377 -6.146 0.456 1.00 0.00 S ATOM 0 H CYS A 36 2.687 -3.833 2.578 1.00 0.00 H new ATOM 0 HA CYS A 36 0.840 -5.921 2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.819 -5.754 2.324 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.021 -7.310 2.444 1.00 0.00 H new ATOM 0 HG CYS A 36 1.525 -5.176 0.307 1.00 0.00 H new ATOM 377 N PRO A 37 1.105 -6.995 5.103 1.00 0.00 N ATOM 378 CA PRO A 37 1.212 -7.604 6.436 1.00 0.00 C ATOM 379 C PRO A 37 2.226 -8.749 6.482 1.00 0.00 C ATOM 380 O PRO A 37 2.753 -9.083 7.542 1.00 0.00 O ATOM 381 CB PRO A 37 -0.204 -8.123 6.703 1.00 0.00 C ATOM 382 CG PRO A 37 -0.794 -8.341 5.348 1.00 0.00 C ATOM 383 CD PRO A 37 -0.186 -7.294 4.454 1.00 0.00 C ATOM 0 HA PRO A 37 1.567 -6.891 7.181 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.184 -9.048 7.279 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.787 -7.403 7.277 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.570 -9.343 4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.880 -8.247 5.376 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.048 -7.664 3.438 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.817 -6.408 4.387 1.00 0.00 H new ATOM 391 N ARG A 38 2.494 -9.342 5.323 1.00 0.00 N ATOM 392 CA ARG A 38 3.442 -10.443 5.226 1.00 0.00 C ATOM 393 C ARG A 38 4.432 -10.185 4.099 1.00 0.00 C ATOM 394 O ARG A 38 4.327 -10.762 3.014 1.00 0.00 O ATOM 395 CB ARG A 38 2.710 -11.771 4.989 1.00 0.00 C ATOM 396 CG ARG A 38 1.889 -12.240 6.181 1.00 0.00 C ATOM 397 CD ARG A 38 0.394 -12.088 5.935 1.00 0.00 C ATOM 398 NE ARG A 38 -0.315 -11.682 7.147 1.00 0.00 N ATOM 399 CZ ARG A 38 -1.631 -11.474 7.218 1.00 0.00 C ATOM 400 NH1 ARG A 38 -2.403 -11.654 6.152 1.00 0.00 N ATOM 401 NH2 ARG A 38 -2.172 -11.082 8.365 1.00 0.00 N ATOM 0 H ARG A 38 2.066 -9.076 4.436 1.00 0.00 H new ATOM 0 HA ARG A 38 3.985 -10.512 6.168 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.053 -11.664 4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.442 -12.539 4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.118 -13.285 6.391 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.172 -11.668 7.064 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.227 -11.349 5.151 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.013 -13.033 5.574 1.00 0.00 H new ATOM 0 HE ARG A 38 0.234 -11.549 7.996 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.991 -11.954 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.408 -11.492 6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.582 -10.942 9.185 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.177 -10.921 8.426 1.00 0.00 H new ATOM 415 N ALA A 39 5.379 -9.297 4.350 1.00 0.00 N ATOM 416 CA ALA A 39 6.387 -8.956 3.360 1.00 0.00 C ATOM 417 C ALA A 39 7.736 -9.556 3.736 1.00 0.00 C ATOM 418 O ALA A 39 8.575 -8.841 4.322 1.00 0.00 O ATOM 419 CB ALA A 39 6.493 -7.444 3.215 1.00 0.00 C ATOM 420 OXT ALA A 39 7.947 -10.758 3.465 1.00 0.00 O ATOM 0 H ALA A 39 5.471 -8.797 5.234 1.00 0.00 H new ATOM 0 HA ALA A 39 6.086 -9.376 2.400 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.252 -7.202 2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.531 -7.041 2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.772 -7.005 4.173 1.00 0.00 H new