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= 0.43 K(o=0.54,f=-8!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.108 USER MOD Set 2.1: A 12 CYS SG : rot 171:sc= -1.52 USER MOD Set 2.2: A 17 CYS SG : rot -179:sc= -0.381 USER MOD Set 2.3: A 30 HIS : no HE2:sc= -0.335 K(o=-3.1,f=-5) USER MOD Set 2.4: A 36 CYS SG : rot -45:sc= -0.906! USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.2 (180deg=1.08) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.17 USER MOD Single : A 20 SER OG : rot 77:sc= 1.13 USER MOD Single : A 26 ASN : amide:sc= 0.376 X(o=0.38,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0958 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LEU A 10 -3.565 -8.237 -9.695 1.00 0.00 N ATOM 16 CA LEU A 10 -4.252 -9.466 -9.328 1.00 0.00 C ATOM 17 C LEU A 10 -3.866 -9.875 -7.913 1.00 0.00 C ATOM 18 O LEU A 10 -4.669 -10.464 -7.183 1.00 0.00 O ATOM 19 CB LEU A 10 -3.899 -10.585 -10.308 1.00 0.00 C ATOM 20 CG LEU A 10 -4.249 -10.308 -11.769 1.00 0.00 C ATOM 21 CD1 LEU A 10 -3.579 -11.325 -12.677 1.00 0.00 C ATOM 22 CD2 LEU A 10 -5.754 -10.324 -11.972 1.00 0.00 C ATOM 0 HA LEU A 10 -5.327 -9.291 -9.368 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.829 -10.782 -10.239 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.411 -11.495 -9.995 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.879 -9.316 -12.028 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.839 -11.113 -13.714 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.498 -11.266 -12.554 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.919 -12.327 -12.415 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.982 -10.125 -13.019 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.148 -11.302 -11.695 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.213 -9.557 -11.348 1.00 0.00 H new ATOM 34 N LYS A 11 -2.637 -9.546 -7.528 1.00 0.00 N ATOM 35 CA LYS A 11 -2.126 -9.874 -6.205 1.00 0.00 C ATOM 36 C LYS A 11 -0.799 -9.167 -5.970 1.00 0.00 C ATOM 37 O LYS A 11 -0.109 -8.801 -6.922 1.00 0.00 O ATOM 38 CB LYS A 11 -1.945 -11.392 -6.056 1.00 0.00 C ATOM 39 CG LYS A 11 -2.213 -11.916 -4.645 1.00 0.00 C ATOM 40 CD LYS A 11 -0.936 -12.031 -3.826 1.00 0.00 C ATOM 41 CE LYS A 11 -0.053 -13.168 -4.313 1.00 0.00 C ATOM 42 NZ LYS A 11 1.262 -13.189 -3.618 1.00 0.00 N ATOM 0 H LYS A 11 -1.973 -9.048 -8.121 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.848 -9.537 -5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.614 -11.897 -6.753 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.927 -11.656 -6.343 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.910 -11.249 -4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.693 -12.893 -4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.384 -11.093 -3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.190 -12.191 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.563 -14.118 -4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.106 -13.069 -5.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.757 -14.077 -3.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.837 -12.384 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.113 -13.121 -2.591 1.00 0.00 H new ATOM 56 N CYS A 12 -0.460 -8.967 -4.705 1.00 0.00 N ATOM 57 CA CYS A 12 0.785 -8.315 -4.329 1.00 0.00 C ATOM 58 C CYS A 12 1.982 -9.101 -4.861 1.00 0.00 C ATOM 59 O CYS A 12 1.978 -10.335 -4.845 1.00 0.00 O ATOM 60 CB CYS A 12 0.862 -8.192 -2.808 1.00 0.00 C ATOM 61 SG CYS A 12 -0.752 -8.009 -2.016 1.00 0.00 S ATOM 0 H CYS A 12 -1.038 -9.251 -3.914 1.00 0.00 H new ATOM 0 HA CYS A 12 0.810 -7.318 -4.768 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.357 -9.075 -2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.483 -7.333 -2.552 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.616 -8.104 -0.727 1.00 0.00 H new ATOM 67 N PRO A 13 3.019 -8.388 -5.338 1.00 0.00 N ATOM 68 CA PRO A 13 4.234 -9.008 -5.895 1.00 0.00 C ATOM 69 C PRO A 13 4.974 -9.882 -4.885 1.00 0.00 C ATOM 70 O PRO A 13 5.807 -10.707 -5.259 1.00 0.00 O ATOM 71 CB PRO A 13 5.101 -7.808 -6.302 1.00 0.00 C ATOM 72 CG PRO A 13 4.564 -6.663 -5.521 1.00 0.00 C ATOM 73 CD PRO A 13 3.093 -6.919 -5.384 1.00 0.00 C ATOM 0 HA PRO A 13 3.995 -9.679 -6.720 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.152 -7.984 -6.072 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.036 -7.620 -7.374 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.042 -6.597 -4.544 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.751 -5.719 -6.032 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.686 -6.465 -4.480 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.532 -6.512 -6.225 1.00 0.00 H new ATOM 81 N THR A 14 4.674 -9.687 -3.608 1.00 0.00 N ATOM 82 CA THR A 14 5.293 -10.456 -2.543 1.00 0.00 C ATOM 83 C THR A 14 4.726 -11.875 -2.507 1.00 0.00 C ATOM 84 O THR A 14 3.538 -12.065 -2.239 1.00 0.00 O ATOM 85 CB THR A 14 5.058 -9.774 -1.184 1.00 0.00 C ATOM 86 OG1 THR A 14 4.095 -8.716 -1.341 1.00 0.00 O ATOM 87 CG2 THR A 14 6.354 -9.205 -0.630 1.00 0.00 C ATOM 0 H THR A 14 3.998 -8.995 -3.285 1.00 0.00 H new ATOM 0 HA THR A 14 6.364 -10.506 -2.739 1.00 0.00 H new ATOM 0 HB THR A 14 4.682 -10.519 -0.482 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.943 -8.281 -0.476 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.161 -8.728 0.331 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.077 -10.010 -0.497 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.755 -8.468 -1.326 1.00 0.00 H new ATOM 95 N PRO A 15 5.566 -12.887 -2.781 1.00 0.00 N ATOM 96 CA PRO A 15 5.140 -14.295 -2.796 1.00 0.00 C ATOM 97 C PRO A 15 4.593 -14.757 -1.448 1.00 0.00 C ATOM 98 O PRO A 15 3.657 -15.552 -1.384 1.00 0.00 O ATOM 99 CB PRO A 15 6.422 -15.061 -3.145 1.00 0.00 C ATOM 100 CG PRO A 15 7.318 -14.049 -3.772 1.00 0.00 C ATOM 101 CD PRO A 15 6.995 -12.746 -3.107 1.00 0.00 C ATOM 0 HA PRO A 15 4.326 -14.459 -3.502 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.878 -15.494 -2.254 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.216 -15.884 -3.830 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.366 -14.312 -3.627 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.149 -13.991 -4.847 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.599 -12.588 -2.214 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.177 -11.899 -3.769 1.00 0.00 H new ATOM 109 N GLY A 16 5.175 -14.243 -0.373 1.00 0.00 N ATOM 110 CA GLY A 16 4.741 -14.615 0.958 1.00 0.00 C ATOM 111 C GLY A 16 3.530 -13.829 1.415 1.00 0.00 C ATOM 112 O GLY A 16 2.967 -14.109 2.473 1.00 0.00 O ATOM 0 H GLY A 16 5.943 -13.572 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.507 -15.679 0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.559 -14.457 1.661 1.00 0.00 H new ATOM 116 N CYS A 17 3.116 -12.857 0.616 1.00 0.00 N ATOM 117 CA CYS A 17 1.964 -12.038 0.961 1.00 0.00 C ATOM 118 C CYS A 17 0.696 -12.603 0.336 1.00 0.00 C ATOM 119 O CYS A 17 0.665 -12.922 -0.858 1.00 0.00 O ATOM 120 CB CYS A 17 2.169 -10.591 0.506 1.00 0.00 C ATOM 121 SG CYS A 17 0.874 -9.450 1.051 1.00 0.00 S ATOM 0 H CYS A 17 3.558 -12.617 -0.271 1.00 0.00 H new ATOM 0 HA CYS A 17 1.857 -12.051 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.130 -10.237 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.223 -10.569 -0.582 1.00 0.00 H new ATOM 0 HG CYS A 17 1.128 -8.258 0.600 1.00 0.00 H new ATOM 127 N ASP A 18 -0.343 -12.736 1.154 1.00 0.00 N ATOM 128 CA ASP A 18 -1.627 -13.254 0.698 1.00 0.00 C ATOM 129 C ASP A 18 -2.426 -12.143 0.022 1.00 0.00 C ATOM 130 O ASP A 18 -3.127 -12.378 -0.965 1.00 0.00 O ATOM 131 CB ASP A 18 -2.413 -13.845 1.873 1.00 0.00 C ATOM 132 CG ASP A 18 -2.859 -12.794 2.867 1.00 0.00 C ATOM 133 OD1 ASP A 18 -1.991 -12.111 3.452 1.00 0.00 O ATOM 134 OD2 ASP A 18 -4.084 -12.637 3.059 1.00 0.00 O ATOM 0 H ASP A 18 -0.319 -12.490 2.144 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.450 -14.048 -0.027 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.287 -14.372 1.491 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.794 -14.583 2.384 1.00 0.00 H new ATOM 139 N GLY A 19 -2.316 -10.931 0.554 1.00 0.00 N ATOM 140 CA GLY A 19 -3.014 -9.805 -0.030 1.00 0.00 C ATOM 141 C GLY A 19 -4.129 -9.260 0.841 1.00 0.00 C ATOM 142 O GLY A 19 -4.806 -8.304 0.455 1.00 0.00 O ATOM 0 H GLY A 19 -1.757 -10.710 1.378 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.297 -9.008 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.430 -10.106 -0.991 1.00 0.00 H new ATOM 146 N SER A 20 -4.339 -9.859 2.000 1.00 0.00 N ATOM 147 CA SER A 20 -5.382 -9.399 2.905 1.00 0.00 C ATOM 148 C SER A 20 -4.780 -8.950 4.230 1.00 0.00 C ATOM 149 O SER A 20 -3.898 -9.614 4.775 1.00 0.00 O ATOM 150 CB SER A 20 -6.415 -10.503 3.134 1.00 0.00 C ATOM 151 OG SER A 20 -6.360 -11.467 2.095 1.00 0.00 O ATOM 0 H SER A 20 -3.806 -10.660 2.337 1.00 0.00 H new ATOM 0 HA SER A 20 -5.883 -8.546 2.448 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.232 -10.985 4.094 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.414 -10.069 3.181 1.00 0.00 H new ATOM 0 HG SER A 20 -5.587 -12.054 2.234 1.00 0.00 H new ATOM 157 N GLY A 21 -5.254 -7.824 4.740 1.00 0.00 N ATOM 158 CA GLY A 21 -4.744 -7.303 5.991 1.00 0.00 C ATOM 159 C GLY A 21 -3.975 -6.012 5.800 1.00 0.00 C ATOM 160 O GLY A 21 -3.900 -5.490 4.684 1.00 0.00 O ATOM 0 H GLY A 21 -5.986 -7.260 4.308 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.574 -7.132 6.677 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.095 -8.046 6.455 1.00 0.00 H new ATOM 164 N HIS A 22 -3.408 -5.496 6.884 1.00 0.00 N ATOM 165 CA HIS A 22 -2.633 -4.261 6.836 1.00 0.00 C ATOM 166 C HIS A 22 -1.846 -4.076 8.125 1.00 0.00 C ATOM 167 O HIS A 22 -2.315 -4.450 9.203 1.00 0.00 O ATOM 168 CB HIS A 22 -3.562 -3.064 6.629 1.00 0.00 C ATOM 169 CG HIS A 22 -2.893 -1.870 6.024 1.00 0.00 C ATOM 170 ND1 HIS A 22 -2.935 -0.638 6.631 1.00 0.00 N ATOM 171 CD2 HIS A 22 -2.210 -1.768 4.860 1.00 0.00 C ATOM 172 CE1 HIS A 22 -2.281 0.184 5.823 1.00 0.00 C ATOM 173 NE2 HIS A 22 -1.825 -0.459 4.738 1.00 0.00 N ATOM 0 H HIS A 22 -3.471 -5.916 7.811 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.936 -4.326 6.001 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.390 -3.367 5.988 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.990 -2.779 7.590 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.007 -2.566 4.161 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.134 1.237 6.014 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.293 -0.051 3.969 1.00 0.00 H new ATOM 181 N ILE A 23 -0.652 -3.507 8.012 1.00 0.00 N ATOM 182 CA ILE A 23 0.193 -3.264 9.175 1.00 0.00 C ATOM 183 C ILE A 23 -0.441 -2.214 10.081 1.00 0.00 C ATOM 184 O ILE A 23 -0.595 -2.425 11.283 1.00 0.00 O ATOM 185 CB ILE A 23 1.614 -2.806 8.766 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.309 -3.900 7.950 1.00 0.00 C ATOM 187 CG2 ILE A 23 2.444 -2.451 9.995 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.541 -5.190 8.712 1.00 0.00 C ATOM 0 H ILE A 23 -0.247 -3.205 7.126 1.00 0.00 H new ATOM 0 HA ILE A 23 0.282 -4.207 9.714 1.00 0.00 H new ATOM 0 HB ILE A 23 1.522 -1.913 8.148 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.708 -4.116 7.067 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.269 -3.521 7.598 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.438 -2.132 9.683 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.958 -1.642 10.541 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.529 -3.325 10.641 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.037 -5.912 8.063 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.169 -4.992 9.581 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.584 -5.595 9.041 1.00 0.00 H new ATOM 200 N THR A 24 -0.827 -1.094 9.493 1.00 0.00 N ATOM 201 CA THR A 24 -1.438 -0.011 10.242 1.00 0.00 C ATOM 202 C THR A 24 -2.901 -0.315 10.553 1.00 0.00 C ATOM 203 O THR A 24 -3.380 -0.051 11.657 1.00 0.00 O ATOM 204 CB THR A 24 -1.345 1.302 9.454 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.536 1.101 8.287 1.00 0.00 O ATOM 206 CG2 THR A 24 -0.746 2.406 10.310 1.00 0.00 C ATOM 0 H THR A 24 -0.727 -0.912 8.494 1.00 0.00 H new ATOM 0 HA THR A 24 -0.895 0.091 11.182 1.00 0.00 H new ATOM 0 HB THR A 24 -2.350 1.604 9.159 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.477 1.939 7.782 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.690 3.327 9.729 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.373 2.567 11.187 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.256 2.117 10.628 1.00 0.00 H new ATOM 214 N GLY A 25 -3.599 -0.878 9.578 1.00 0.00 N ATOM 215 CA GLY A 25 -4.999 -1.210 9.759 1.00 0.00 C ATOM 216 C GLY A 25 -5.909 -0.236 9.040 1.00 0.00 C ATOM 217 O GLY A 25 -7.036 0.008 9.464 1.00 0.00 O ATOM 0 H GLY A 25 -3.220 -1.112 8.661 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.183 -2.219 9.390 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.237 -1.211 10.823 1.00 0.00 H new ATOM 221 N ASN A 26 -5.412 0.325 7.950 1.00 0.00 N ATOM 222 CA ASN A 26 -6.179 1.280 7.162 1.00 0.00 C ATOM 223 C ASN A 26 -6.775 0.581 5.943 1.00 0.00 C ATOM 224 O ASN A 26 -7.703 1.082 5.312 1.00 0.00 O ATOM 225 CB ASN A 26 -5.273 2.439 6.727 1.00 0.00 C ATOM 226 CG ASN A 26 -6.026 3.580 6.065 1.00 0.00 C ATOM 227 OD1 ASN A 26 -6.487 4.503 6.732 1.00 0.00 O ATOM 228 ND2 ASN A 26 -6.129 3.542 4.747 1.00 0.00 N ATOM 0 H ASN A 26 -4.477 0.136 7.588 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.992 1.681 7.767 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.742 2.822 7.599 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.520 2.061 6.035 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.604 4.296 4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.733 2.759 4.227 1.00 0.00 H new ATOM 235 N TYR A 27 -6.235 -0.587 5.628 1.00 0.00 N ATOM 236 CA TYR A 27 -6.690 -1.364 4.488 1.00 0.00 C ATOM 237 C TYR A 27 -7.158 -2.739 4.929 1.00 0.00 C ATOM 238 O TYR A 27 -6.596 -3.326 5.849 1.00 0.00 O ATOM 239 CB TYR A 27 -5.561 -1.539 3.475 1.00 0.00 C ATOM 240 CG TYR A 27 -5.418 -0.401 2.494 1.00 0.00 C ATOM 241 CD1 TYR A 27 -4.949 0.839 2.899 1.00 0.00 C ATOM 242 CD2 TYR A 27 -5.737 -0.578 1.155 1.00 0.00 C ATOM 243 CE1 TYR A 27 -4.805 1.874 1.997 1.00 0.00 C ATOM 244 CE2 TYR A 27 -5.588 0.449 0.248 1.00 0.00 C ATOM 245 CZ TYR A 27 -5.125 1.673 0.674 1.00 0.00 C ATOM 246 OH TYR A 27 -4.951 2.691 -0.235 1.00 0.00 O ATOM 0 H TYR A 27 -5.474 -1.019 6.152 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.518 -0.824 4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.621 -1.657 4.014 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.728 -2.462 2.920 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.692 0.998 3.936 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.108 -1.535 0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.443 2.836 2.328 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.833 0.294 -0.792 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.223 2.385 -1.125 1.00 0.00 H new ATOM 256 N ALA A 28 -8.197 -3.238 4.285 1.00 0.00 N ATOM 257 CA ALA A 28 -8.712 -4.565 4.588 1.00 0.00 C ATOM 258 C ALA A 28 -8.087 -5.575 3.634 1.00 0.00 C ATOM 259 O ALA A 28 -7.840 -6.729 3.988 1.00 0.00 O ATOM 260 CB ALA A 28 -10.231 -4.589 4.487 1.00 0.00 C ATOM 0 H ALA A 28 -8.702 -2.746 3.548 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.447 -4.830 5.611 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.595 -5.590 4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.654 -3.877 5.196 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.533 -4.317 3.476 1.00 0.00 H new ATOM 266 N SER A 29 -7.824 -5.121 2.416 1.00 0.00 N ATOM 267 CA SER A 29 -7.213 -5.949 1.390 1.00 0.00 C ATOM 268 C SER A 29 -6.499 -5.057 0.378 1.00 0.00 C ATOM 269 O SER A 29 -6.913 -3.918 0.151 1.00 0.00 O ATOM 270 CB SER A 29 -8.270 -6.812 0.691 1.00 0.00 C ATOM 271 OG SER A 29 -8.952 -7.641 1.623 1.00 0.00 O ATOM 0 H SER A 29 -8.029 -4.169 2.113 1.00 0.00 H new ATOM 0 HA SER A 29 -6.488 -6.616 1.856 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.986 -6.170 0.178 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.794 -7.430 -0.070 1.00 0.00 H new ATOM 0 HG SER A 29 -9.622 -8.180 1.152 1.00 0.00 H new ATOM 277 N HIS A 30 -5.418 -5.555 -0.200 1.00 0.00 N ATOM 278 CA HIS A 30 -4.653 -4.795 -1.179 1.00 0.00 C ATOM 279 C HIS A 30 -3.988 -5.741 -2.172 1.00 0.00 C ATOM 280 O HIS A 30 -3.932 -6.947 -1.939 1.00 0.00 O ATOM 281 CB HIS A 30 -3.601 -3.914 -0.483 1.00 0.00 C ATOM 282 CG HIS A 30 -2.664 -4.662 0.421 1.00 0.00 C ATOM 283 ND1 HIS A 30 -2.779 -4.693 1.794 1.00 0.00 N ATOM 284 CD2 HIS A 30 -1.573 -5.410 0.123 1.00 0.00 C ATOM 285 CE1 HIS A 30 -1.778 -5.437 2.274 1.00 0.00 C ATOM 286 NE2 HIS A 30 -1.017 -5.898 1.300 1.00 0.00 N ATOM 0 H HIS A 30 -5.048 -6.486 -0.008 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.336 -4.141 -1.722 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.017 -3.397 -1.244 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.114 -3.148 0.099 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.501 -4.230 2.346 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.196 -5.597 -0.871 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.613 -5.635 3.323 1.00 0.00 H new ATOM 294 N ARG A 31 -3.507 -5.204 -3.287 1.00 0.00 N ATOM 295 CA ARG A 31 -2.845 -6.022 -4.305 1.00 0.00 C ATOM 296 C ARG A 31 -1.477 -5.436 -4.659 1.00 0.00 C ATOM 297 O ARG A 31 -0.940 -5.688 -5.736 1.00 0.00 O ATOM 298 CB ARG A 31 -3.706 -6.119 -5.577 1.00 0.00 C ATOM 299 CG ARG A 31 -5.152 -6.542 -5.335 1.00 0.00 C ATOM 300 CD ARG A 31 -5.289 -8.048 -5.170 1.00 0.00 C ATOM 301 NE ARG A 31 -5.235 -8.452 -3.765 1.00 0.00 N ATOM 302 CZ ARG A 31 -5.698 -9.613 -3.300 1.00 0.00 C ATOM 303 NH1 ARG A 31 -6.210 -10.515 -4.130 1.00 0.00 N ATOM 304 NH2 ARG A 31 -5.650 -9.875 -2.002 1.00 0.00 N ATOM 0 H ARG A 31 -3.561 -4.211 -3.512 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.711 -7.022 -3.892 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.703 -5.150 -6.076 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.243 -6.831 -6.260 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.530 -6.044 -4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.770 -6.212 -6.170 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.233 -8.376 -5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.492 -8.547 -5.722 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.816 -7.804 -3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.251 -10.322 -5.131 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.562 -11.401 -3.767 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.259 -9.188 -1.357 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.004 -10.763 -1.648 1.00 0.00 H new ATOM 318 N SER A 32 -0.917 -4.660 -3.744 1.00 0.00 N ATOM 319 CA SER A 32 0.379 -4.032 -3.962 1.00 0.00 C ATOM 320 C SER A 32 1.168 -3.970 -2.658 1.00 0.00 C ATOM 321 O SER A 32 0.693 -4.429 -1.618 1.00 0.00 O ATOM 322 CB SER A 32 0.184 -2.629 -4.538 1.00 0.00 C ATOM 323 OG SER A 32 -0.867 -1.950 -3.872 1.00 0.00 O ATOM 0 H SER A 32 -1.340 -4.449 -2.840 1.00 0.00 H new ATOM 0 HA SER A 32 0.947 -4.630 -4.675 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.109 -2.060 -4.441 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.039 -2.696 -5.603 1.00 0.00 H new ATOM 0 HG SER A 32 -0.973 -1.054 -4.256 1.00 0.00 H new ATOM 329 N LEU A 33 2.364 -3.394 -2.714 1.00 0.00 N ATOM 330 CA LEU A 33 3.220 -3.283 -1.536 1.00 0.00 C ATOM 331 C LEU A 33 2.834 -2.084 -0.672 1.00 0.00 C ATOM 332 O LEU A 33 3.620 -1.153 -0.508 1.00 0.00 O ATOM 333 CB LEU A 33 4.689 -3.166 -1.954 1.00 0.00 C ATOM 334 CG LEU A 33 5.265 -4.392 -2.662 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.668 -4.100 -3.165 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.270 -5.595 -1.731 1.00 0.00 C ATOM 0 H LEU A 33 2.764 -2.996 -3.564 1.00 0.00 H new ATOM 0 HA LEU A 33 3.082 -4.188 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.795 -2.303 -2.612 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.288 -2.965 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 33 4.632 -4.626 -3.518 1.00 0.00 H new ATOM 0 HD11 LEU A 33 7.065 -4.982 -3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.637 -3.266 -3.867 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.310 -3.842 -2.323 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.684 -6.458 -2.253 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.880 -5.375 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.250 -5.816 -1.417 1.00 0.00 H new ATOM 348 N SER A 34 1.628 -2.110 -0.120 1.00 0.00 N ATOM 349 CA SER A 34 1.156 -1.028 0.728 1.00 0.00 C ATOM 350 C SER A 34 0.791 -1.554 2.110 1.00 0.00 C ATOM 351 O SER A 34 -0.366 -1.882 2.372 1.00 0.00 O ATOM 352 CB SER A 34 -0.052 -0.342 0.094 1.00 0.00 C ATOM 353 OG SER A 34 0.245 0.987 -0.321 1.00 0.00 O ATOM 0 H SER A 34 0.960 -2.870 -0.246 1.00 0.00 H new ATOM 0 HA SER A 34 1.960 -0.299 0.832 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.389 -0.923 -0.765 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.875 -0.323 0.809 1.00 0.00 H new ATOM 0 HG SER A 34 -0.553 1.390 -0.723 1.00 0.00 H new ATOM 359 N GLY A 35 1.789 -1.647 2.984 1.00 0.00 N ATOM 360 CA GLY A 35 1.558 -2.125 4.333 1.00 0.00 C ATOM 361 C GLY A 35 1.180 -3.593 4.375 1.00 0.00 C ATOM 362 O GLY A 35 0.243 -3.977 5.078 1.00 0.00 O ATOM 0 H GLY A 35 2.757 -1.398 2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.457 -1.968 4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.764 -1.536 4.792 1.00 0.00 H new ATOM 366 N CYS A 36 1.908 -4.409 3.624 1.00 0.00 N ATOM 367 CA CYS A 36 1.647 -5.840 3.569 1.00 0.00 C ATOM 368 C CYS A 36 1.944 -6.502 4.911 1.00 0.00 C ATOM 369 O CYS A 36 3.039 -6.352 5.452 1.00 0.00 O ATOM 370 CB CYS A 36 2.500 -6.488 2.475 1.00 0.00 C ATOM 371 SG CYS A 36 2.218 -5.811 0.824 1.00 0.00 S ATOM 0 H CYS A 36 2.687 -4.102 3.042 1.00 0.00 H new ATOM 0 HA CYS A 36 0.591 -5.983 3.339 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.553 -6.368 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.297 -7.559 2.457 1.00 0.00 H new ATOM 0 HG CYS A 36 0.940 -5.688 0.618 1.00 0.00 H new ATOM 377 N PRO A 37 0.970 -7.236 5.469 1.00 0.00 N ATOM 378 CA PRO A 37 1.141 -7.931 6.749 1.00 0.00 C ATOM 379 C PRO A 37 2.209 -9.019 6.660 1.00 0.00 C ATOM 380 O PRO A 37 2.906 -9.309 7.634 1.00 0.00 O ATOM 381 CB PRO A 37 -0.236 -8.544 7.020 1.00 0.00 C ATOM 382 CG PRO A 37 -0.902 -8.604 5.688 1.00 0.00 C ATOM 383 CD PRO A 37 -0.374 -7.437 4.908 1.00 0.00 C ATOM 0 HA PRO A 37 1.473 -7.260 7.541 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.146 -9.537 7.461 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.808 -7.935 7.720 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.679 -9.544 5.183 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.986 -8.546 5.791 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.336 -7.651 3.840 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.999 -6.553 5.034 1.00 0.00 H new ATOM 391 N ARG A 38 2.330 -9.616 5.479 1.00 0.00 N ATOM 392 CA ARG A 38 3.316 -10.656 5.240 1.00 0.00 C ATOM 393 C ARG A 38 4.323 -10.175 4.206 1.00 0.00 C ATOM 394 O ARG A 38 4.021 -10.115 3.015 1.00 0.00 O ATOM 395 CB ARG A 38 2.644 -11.946 4.758 1.00 0.00 C ATOM 396 CG ARG A 38 1.850 -12.667 5.832 1.00 0.00 C ATOM 397 CD ARG A 38 0.364 -12.371 5.720 1.00 0.00 C ATOM 398 NE ARG A 38 -0.290 -12.366 7.023 1.00 0.00 N ATOM 399 CZ ARG A 38 -1.586 -12.122 7.207 1.00 0.00 C ATOM 400 NH1 ARG A 38 -2.380 -11.877 6.167 1.00 0.00 N ATOM 401 NH2 ARG A 38 -2.094 -12.132 8.432 1.00 0.00 N ATOM 0 H ARG A 38 1.752 -9.393 4.669 1.00 0.00 H new ATOM 0 HA ARG A 38 3.830 -10.871 6.177 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.980 -11.709 3.927 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.409 -12.620 4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.015 -13.741 5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.209 -12.365 6.816 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.222 -11.403 5.239 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.107 -13.117 5.080 1.00 0.00 H new ATOM 0 HE ARG A 38 0.281 -12.562 7.845 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.997 -11.875 5.222 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.372 -11.691 6.315 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.492 -12.326 9.232 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.087 -11.945 8.574 1.00 0.00 H new ATOM 415 N ALA A 39 5.505 -9.810 4.671 1.00 0.00 N ATOM 416 CA ALA A 39 6.555 -9.322 3.794 1.00 0.00 C ATOM 417 C ALA A 39 7.874 -10.004 4.120 1.00 0.00 C ATOM 418 O ALA A 39 8.331 -9.887 5.276 1.00 0.00 O ATOM 419 CB ALA A 39 6.690 -7.812 3.919 1.00 0.00 C ATOM 420 OXT ALA A 39 8.440 -10.676 3.232 1.00 0.00 O ATOM 0 H ALA A 39 5.763 -9.843 5.657 1.00 0.00 H new ATOM 0 HA ALA A 39 6.288 -9.560 2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.481 -7.461 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.748 -7.338 3.643 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.938 -7.553 4.948 1.00 0.00 H new