USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 171 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 1 PHE N :NH3+ 143:sc= 1.36 (180deg=0.174) USER MOD Set 1.2: A 5 CYS SG : rot -96:sc= 0.729 USER MOD Set 1.3: A 10 CYS SG : rot 82:sc= -0.867 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -4 K(o=-8,f=-9.5) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.17 K(o=-8,f=-15!) USER MOD Set 1.6: A 23 CYS SG : rot 86:sc= -4.09! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= -0.16 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0.42) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.848 1.961 4.441 1.00 0.00 N ATOM 2 CA PHE A 1 -2.689 0.524 4.785 1.00 0.00 C ATOM 3 C PHE A 1 -3.161 -0.371 3.644 1.00 0.00 C ATOM 4 O PHE A 1 -4.041 0.004 2.869 1.00 0.00 O ATOM 5 CB PHE A 1 -3.497 0.234 6.052 1.00 0.00 C ATOM 6 CG PHE A 1 -3.142 1.127 7.206 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.698 2.392 7.318 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.254 0.701 8.181 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.374 3.214 8.379 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.926 1.520 9.245 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.486 2.778 9.344 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.136 2.491 5.288 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.944 2.336 4.089 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.575 2.063 3.704 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.634 0.311 4.955 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.558 0.345 5.830 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.339 -0.804 6.344 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.392 2.738 6.567 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.813 -0.282 8.109 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.814 4.197 8.455 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.232 1.176 9.998 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.231 3.420 10.174 1.00 0.00 H new ATOM 23 N VAL A 2 -2.570 -1.559 3.547 1.00 0.00 N ATOM 24 CA VAL A 2 -2.929 -2.509 2.501 1.00 0.00 C ATOM 25 C VAL A 2 -4.411 -2.866 2.569 1.00 0.00 C ATOM 26 O VAL A 2 -5.063 -3.054 1.542 1.00 0.00 O ATOM 27 CB VAL A 2 -2.092 -3.799 2.603 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.342 -4.500 3.930 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.393 -4.727 1.435 1.00 0.00 C ATOM 0 H VAL A 2 -1.840 -1.886 4.181 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.719 -2.026 1.547 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.037 -3.527 2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.741 -5.408 3.981 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.067 -3.836 4.750 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.398 -4.759 4.012 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.792 -5.632 1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.450 -4.991 1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.152 -4.223 0.499 1.00 0.00 H new ATOM 39 N SER A 3 -4.937 -2.956 3.786 1.00 0.00 N ATOM 40 CA SER A 3 -6.342 -3.291 3.989 1.00 0.00 C ATOM 41 C SER A 3 -7.249 -2.255 3.331 1.00 0.00 C ATOM 42 O SER A 3 -8.361 -2.570 2.908 1.00 0.00 O ATOM 43 CB SER A 3 -6.654 -3.384 5.483 1.00 0.00 C ATOM 44 OG SER A 3 -6.483 -4.707 5.959 1.00 0.00 O ATOM 0 H SER A 3 -4.412 -2.802 4.647 1.00 0.00 H new ATOM 0 HA SER A 3 -6.530 -4.259 3.525 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.002 -2.708 6.036 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.678 -3.059 5.665 1.00 0.00 H new ATOM 0 HG SER A 3 -6.687 -4.739 6.917 1.00 0.00 H new ATOM 50 N THR A 4 -6.767 -1.018 3.250 1.00 0.00 N ATOM 51 CA THR A 4 -7.537 0.062 2.645 1.00 0.00 C ATOM 52 C THR A 4 -6.956 0.461 1.291 1.00 0.00 C ATOM 53 O THR A 4 -7.143 1.588 0.833 1.00 0.00 O ATOM 54 CB THR A 4 -7.569 1.276 3.574 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.583 0.869 4.931 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.769 2.171 3.351 1.00 0.00 C ATOM 0 H THR A 4 -5.848 -0.740 3.595 1.00 0.00 H new ATOM 0 HA THR A 4 -8.554 -0.298 2.490 1.00 0.00 H new ATOM 0 HB THR A 4 -6.667 1.841 3.340 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.602 1.660 5.510 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.729 3.012 4.043 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.760 2.543 2.326 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.683 1.603 3.523 1.00 0.00 H new ATOM 64 N CYS A 5 -6.252 -0.469 0.652 1.00 0.00 N ATOM 65 CA CYS A 5 -5.649 -0.208 -0.650 1.00 0.00 C ATOM 66 C CYS A 5 -6.725 0.031 -1.705 1.00 0.00 C ATOM 67 O CYS A 5 -7.863 -0.412 -1.556 1.00 0.00 O ATOM 68 CB CYS A 5 -4.757 -1.379 -1.067 1.00 0.00 C ATOM 69 SG CYS A 5 -3.912 -1.138 -2.664 1.00 0.00 S ATOM 0 H CYS A 5 -6.086 -1.408 1.014 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.038 0.691 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.008 -1.545 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.364 -2.283 -1.122 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.603 -1.702 -3.610 1.00 0.00 H new ATOM 74 N TYR A 6 -6.359 0.738 -2.769 1.00 0.00 N ATOM 75 CA TYR A 6 -7.297 1.038 -3.845 1.00 0.00 C ATOM 76 C TYR A 6 -6.972 0.231 -5.098 1.00 0.00 C ATOM 77 O TYR A 6 -7.856 -0.374 -5.705 1.00 0.00 O ATOM 78 CB TYR A 6 -7.274 2.533 -4.168 1.00 0.00 C ATOM 79 CG TYR A 6 -5.924 3.036 -4.626 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.981 3.483 -3.708 1.00 0.00 C ATOM 81 CD2 TYR A 6 -5.593 3.064 -5.974 1.00 0.00 C ATOM 82 CE1 TYR A 6 -3.745 3.943 -4.123 1.00 0.00 C ATOM 83 CE2 TYR A 6 -4.358 3.522 -6.396 1.00 0.00 C ATOM 84 CZ TYR A 6 -3.439 3.961 -5.467 1.00 0.00 C ATOM 85 OH TYR A 6 -2.210 4.418 -5.883 1.00 0.00 O ATOM 0 H TYR A 6 -5.421 1.113 -2.909 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.295 0.760 -3.507 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -8.011 2.739 -4.944 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.579 3.091 -3.283 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.217 3.471 -2.654 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.311 2.723 -6.705 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.023 4.287 -3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.115 3.536 -7.448 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.154 4.363 -6.860 1.00 0.00 H new ATOM 95 N LEU A 7 -5.699 0.227 -5.483 1.00 0.00 N ATOM 96 CA LEU A 7 -5.263 -0.506 -6.665 1.00 0.00 C ATOM 97 C LEU A 7 -5.064 -1.987 -6.349 1.00 0.00 C ATOM 98 O LEU A 7 -4.678 -2.347 -5.237 1.00 0.00 O ATOM 99 CB LEU A 7 -3.963 0.090 -7.211 1.00 0.00 C ATOM 100 CG LEU A 7 -2.768 0.021 -6.258 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.084 -1.334 -6.357 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.784 1.141 -6.558 1.00 0.00 C ATOM 0 H LEU A 7 -4.953 0.722 -4.994 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.042 -0.417 -7.422 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.703 -0.429 -8.134 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.141 1.133 -7.471 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.132 0.147 -5.238 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.237 -1.365 -5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.792 -2.119 -6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.732 -1.490 -7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.940 1.077 -5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.426 1.046 -7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.280 2.104 -6.435 1.00 0.00 H new ATOM 114 N PRO A 8 -5.328 -2.870 -7.329 1.00 0.00 N ATOM 115 CA PRO A 8 -5.177 -4.317 -7.149 1.00 0.00 C ATOM 116 C PRO A 8 -3.714 -4.744 -7.080 1.00 0.00 C ATOM 117 O PRO A 8 -2.819 -3.908 -6.952 1.00 0.00 O ATOM 118 CB PRO A 8 -5.845 -4.899 -8.396 1.00 0.00 C ATOM 119 CG PRO A 8 -5.711 -3.833 -9.427 1.00 0.00 C ATOM 120 CD PRO A 8 -5.793 -2.526 -8.687 1.00 0.00 C ATOM 0 HA PRO A 8 -5.617 -4.660 -6.212 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.357 -5.821 -8.713 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.891 -5.140 -8.209 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.763 -3.921 -9.958 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.503 -3.910 -10.172 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.163 -1.764 -9.146 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.810 -2.134 -8.676 1.00 0.00 H new ATOM 128 N LYS A 9 -3.479 -6.049 -7.165 1.00 0.00 N ATOM 129 CA LYS A 9 -2.124 -6.587 -7.112 1.00 0.00 C ATOM 130 C LYS A 9 -1.442 -6.213 -5.800 1.00 0.00 C ATOM 131 O LYS A 9 -0.224 -6.039 -5.750 1.00 0.00 O ATOM 132 CB LYS A 9 -1.302 -6.070 -8.294 1.00 0.00 C ATOM 133 CG LYS A 9 -0.285 -7.074 -8.812 1.00 0.00 C ATOM 134 CD LYS A 9 -0.906 -8.028 -9.818 1.00 0.00 C ATOM 135 CE LYS A 9 0.055 -8.347 -10.951 1.00 0.00 C ATOM 136 NZ LYS A 9 -0.649 -8.481 -12.256 1.00 0.00 N ATOM 0 H LYS A 9 -4.209 -6.754 -7.271 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.188 -7.674 -7.170 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.978 -5.798 -9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.782 -5.160 -7.994 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.546 -6.544 -9.277 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.126 -7.641 -7.977 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.196 -8.951 -9.315 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.816 -7.587 -10.225 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.806 -7.560 -11.023 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.585 -9.273 -10.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.042 -8.699 -13.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.348 -9.249 -12.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.134 -7.589 -12.482 1.00 0.00 H new ATOM 150 N CYS A 10 -2.235 -6.090 -4.741 1.00 0.00 N ATOM 151 CA CYS A 10 -1.707 -5.736 -3.428 1.00 0.00 C ATOM 152 C CYS A 10 -2.175 -6.729 -2.369 1.00 0.00 C ATOM 153 O CYS A 10 -3.089 -7.520 -2.605 1.00 0.00 O ATOM 154 CB CYS A 10 -2.142 -4.318 -3.048 1.00 0.00 C ATOM 155 SG CYS A 10 -0.757 -3.176 -2.733 1.00 0.00 S ATOM 0 H CYS A 10 -3.245 -6.230 -4.766 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.619 -5.773 -3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.759 -3.912 -3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.768 -4.368 -2.157 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.309 -2.715 -3.863 1.00 0.00 H new ATOM 160 N ALA A 11 -1.542 -6.683 -1.202 1.00 0.00 N ATOM 161 CA ALA A 11 -1.893 -7.579 -0.106 1.00 0.00 C ATOM 162 C ALA A 11 -1.684 -9.037 -0.501 1.00 0.00 C ATOM 163 O ALA A 11 -2.592 -9.686 -1.020 1.00 0.00 O ATOM 164 CB ALA A 11 -3.333 -7.348 0.324 1.00 0.00 C ATOM 0 H ALA A 11 -0.783 -6.035 -0.990 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.235 -7.360 0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.581 -8.024 1.143 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.453 -6.317 0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.999 -7.538 -0.518 1.00 0.00 H new ATOM 170 N ALA A 12 -0.481 -9.546 -0.252 1.00 0.00 N ATOM 171 CA ALA A 12 -0.153 -10.927 -0.582 1.00 0.00 C ATOM 172 C ALA A 12 0.014 -11.768 0.679 1.00 0.00 C ATOM 173 O ALA A 12 -0.265 -12.968 0.678 1.00 0.00 O ATOM 174 CB ALA A 12 1.111 -10.982 -1.426 1.00 0.00 C ATOM 0 H ALA A 12 0.282 -9.022 0.177 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.980 -11.343 -1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.344 -12.020 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.957 -10.423 -2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.939 -10.543 -0.870 1.00 0.00 H new ATOM 180 N ALA A 13 0.473 -11.132 1.752 1.00 0.00 N ATOM 181 CA ALA A 13 0.677 -11.823 3.020 1.00 0.00 C ATOM 182 C ALA A 13 0.376 -10.905 4.199 1.00 0.00 C ATOM 183 O ALA A 13 1.026 -10.985 5.242 1.00 0.00 O ATOM 184 CB ALA A 13 2.101 -12.351 3.108 1.00 0.00 C ATOM 0 H ALA A 13 0.711 -10.140 1.769 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.014 -12.665 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.240 -12.865 4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.282 -13.048 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.802 -11.519 3.039 1.00 0.00 H new ATOM 190 N ALA A 14 -0.613 -10.035 4.029 1.00 0.00 N ATOM 191 CA ALA A 14 -1.001 -9.102 5.080 1.00 0.00 C ATOM 192 C ALA A 14 0.164 -8.196 5.466 1.00 0.00 C ATOM 193 O ALA A 14 0.276 -7.770 6.616 1.00 0.00 O ATOM 194 CB ALA A 14 -1.508 -9.860 6.297 1.00 0.00 C ATOM 0 H ALA A 14 -1.161 -9.956 3.172 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.805 -8.474 4.696 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.794 -9.151 7.074 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.373 -10.461 6.017 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.720 -10.512 6.674 1.00 0.00 H new ATOM 200 N ASN A 15 1.028 -7.906 4.499 1.00 0.00 N ATOM 201 CA ASN A 15 2.184 -7.051 4.739 1.00 0.00 C ATOM 202 C ASN A 15 1.895 -5.614 4.316 1.00 0.00 C ATOM 203 O ASN A 15 1.781 -5.319 3.126 1.00 0.00 O ATOM 204 CB ASN A 15 3.403 -7.581 3.983 1.00 0.00 C ATOM 205 CG ASN A 15 4.189 -8.596 4.791 1.00 0.00 C ATOM 206 OD1 ASN A 15 3.638 -9.589 5.266 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.484 -8.350 4.952 1.00 0.00 N ATOM 0 H ASN A 15 0.949 -8.251 3.542 1.00 0.00 H new ATOM 0 HA ASN A 15 2.396 -7.061 5.808 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.077 -8.038 3.049 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.054 -6.748 3.720 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.063 -8.997 5.487 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.899 -7.514 4.541 1.00 0.00 H new ATOM 214 N VAL A 16 1.778 -4.726 5.297 1.00 0.00 N ATOM 215 CA VAL A 16 1.502 -3.321 5.026 1.00 0.00 C ATOM 216 C VAL A 16 2.608 -2.698 4.180 1.00 0.00 C ATOM 217 O VAL A 16 2.341 -1.897 3.284 1.00 0.00 O ATOM 218 CB VAL A 16 1.348 -2.515 6.332 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.632 -2.561 7.146 1.00 0.00 C ATOM 220 CG2 VAL A 16 0.947 -1.078 6.032 1.00 0.00 C ATOM 0 H VAL A 16 1.870 -4.955 6.287 1.00 0.00 H new ATOM 0 HA VAL A 16 0.563 -3.283 4.475 1.00 0.00 H new ATOM 0 HB VAL A 16 0.555 -2.971 6.925 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.502 -1.986 8.063 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.867 -3.595 7.396 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.448 -2.134 6.563 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.844 -0.526 6.966 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.713 -0.608 5.416 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.003 -1.069 5.498 1.00 0.00 H new ATOM 230 N ALA A 17 3.850 -3.072 4.468 1.00 0.00 N ATOM 231 CA ALA A 17 4.994 -2.550 3.730 1.00 0.00 C ATOM 232 C ALA A 17 4.877 -2.868 2.245 1.00 0.00 C ATOM 233 O ALA A 17 5.099 -2.006 1.396 1.00 0.00 O ATOM 234 CB ALA A 17 6.290 -3.116 4.294 1.00 0.00 C ATOM 0 H ALA A 17 4.090 -3.734 5.206 1.00 0.00 H new ATOM 0 HA ALA A 17 5.006 -1.466 3.844 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.135 -2.718 3.733 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.385 -2.834 5.343 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.279 -4.203 4.211 1.00 0.00 H new ATOM 240 N ALA A 18 4.518 -4.112 1.939 1.00 0.00 N ATOM 241 CA ALA A 18 4.363 -4.544 0.554 1.00 0.00 C ATOM 242 C ALA A 18 3.331 -3.693 -0.180 1.00 0.00 C ATOM 243 O ALA A 18 3.308 -3.653 -1.411 1.00 0.00 O ATOM 244 CB ALA A 18 3.971 -6.014 0.504 1.00 0.00 C ATOM 0 H ALA A 18 4.329 -4.837 2.631 1.00 0.00 H new ATOM 0 HA ALA A 18 5.321 -4.415 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.858 -6.325 -0.534 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.747 -6.614 0.980 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.027 -6.157 1.030 1.00 0.00 H new ATOM 250 N HIS A 19 2.474 -3.015 0.581 1.00 0.00 N ATOM 251 CA HIS A 19 1.441 -2.168 0.001 1.00 0.00 C ATOM 252 C HIS A 19 1.972 -0.755 -0.249 1.00 0.00 C ATOM 253 O HIS A 19 2.093 -0.321 -1.393 1.00 0.00 O ATOM 254 CB HIS A 19 0.218 -2.129 0.929 1.00 0.00 C ATOM 255 CG HIS A 19 -0.634 -0.902 0.787 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.268 -0.599 -0.394 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.922 0.057 1.701 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.922 0.528 -0.176 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.742 0.964 1.080 1.00 0.00 N ATOM 0 H HIS A 19 2.477 -3.038 1.601 1.00 0.00 H new ATOM 0 HA HIS A 19 1.143 -2.588 -0.960 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.397 -3.007 0.735 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.559 -2.201 1.962 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.239 -1.135 -1.262 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.573 0.099 2.722 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.525 1.034 -0.915 1.00 0.00 H new ATOM 267 N ILE A 20 2.278 -0.045 0.832 1.00 0.00 N ATOM 268 CA ILE A 20 2.785 1.321 0.734 1.00 0.00 C ATOM 269 C ILE A 20 4.086 1.391 -0.065 1.00 0.00 C ATOM 270 O ILE A 20 4.448 2.450 -0.579 1.00 0.00 O ATOM 271 CB ILE A 20 3.016 1.931 2.132 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.442 3.397 2.012 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.058 1.130 2.899 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.026 4.245 3.195 1.00 0.00 C ATOM 0 H ILE A 20 2.184 -0.392 1.787 1.00 0.00 H new ATOM 0 HA ILE A 20 2.023 1.897 0.209 1.00 0.00 H new ATOM 0 HB ILE A 20 2.078 1.890 2.686 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.526 3.445 1.904 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.012 3.819 1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.208 1.575 3.883 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.714 0.102 3.014 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.000 1.138 2.350 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.360 5.271 3.043 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.940 4.228 3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.477 3.848 4.104 1.00 0.00 H new ATOM 286 N THR A 21 4.790 0.265 -0.165 1.00 0.00 N ATOM 287 CA THR A 21 6.053 0.218 -0.902 1.00 0.00 C ATOM 288 C THR A 21 5.908 0.853 -2.283 1.00 0.00 C ATOM 289 O THR A 21 6.738 1.665 -2.693 1.00 0.00 O ATOM 290 CB THR A 21 6.536 -1.225 -1.043 1.00 0.00 C ATOM 291 OG1 THR A 21 7.751 -1.277 -1.771 1.00 0.00 O ATOM 292 CG2 THR A 21 5.543 -2.123 -1.747 1.00 0.00 C ATOM 0 H THR A 21 4.510 -0.623 0.252 1.00 0.00 H new ATOM 0 HA THR A 21 6.790 0.788 -0.336 1.00 0.00 H new ATOM 0 HB THR A 21 6.669 -1.586 -0.023 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.046 -2.208 -1.850 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.949 -3.132 -1.813 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.609 -2.143 -1.185 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.355 -1.741 -2.750 1.00 0.00 H new ATOM 300 N HIS A 22 4.851 0.479 -2.995 1.00 0.00 N ATOM 301 CA HIS A 22 4.599 1.014 -4.328 1.00 0.00 C ATOM 302 C HIS A 22 3.390 1.945 -4.320 1.00 0.00 C ATOM 303 O HIS A 22 3.308 2.876 -5.121 1.00 0.00 O ATOM 304 CB HIS A 22 4.374 -0.126 -5.323 1.00 0.00 C ATOM 305 CG HIS A 22 3.178 -0.970 -5.009 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.248 -2.125 -4.257 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.875 -0.822 -5.347 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.041 -2.652 -4.149 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.190 -1.880 -4.801 1.00 0.00 N ATOM 0 H HIS A 22 4.155 -0.193 -2.672 1.00 0.00 H new ATOM 0 HA HIS A 22 5.474 1.587 -4.635 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.260 0.293 -6.323 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.260 -0.760 -5.342 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.099 -2.512 -3.848 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.453 -0.021 -5.936 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.793 -3.559 -3.618 1.00 0.00 H new ATOM 318 N CYS A 23 2.456 1.689 -3.410 1.00 0.00 N ATOM 319 CA CYS A 23 1.253 2.506 -3.299 1.00 0.00 C ATOM 320 C CYS A 23 1.541 3.797 -2.539 1.00 0.00 C ATOM 321 O CYS A 23 2.223 3.787 -1.514 1.00 0.00 O ATOM 322 CB CYS A 23 0.142 1.723 -2.597 1.00 0.00 C ATOM 323 SG CYS A 23 -0.675 0.483 -3.653 1.00 0.00 S ATOM 0 H CYS A 23 2.509 0.923 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 23 0.925 2.764 -4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.561 1.222 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.608 2.425 -2.232 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.005 -0.630 -3.613 1.00 0.00 H new ATOM 328 N TYR A 24 1.015 4.906 -3.047 1.00 0.00 N ATOM 329 CA TYR A 24 1.214 6.206 -2.416 1.00 0.00 C ATOM 330 C TYR A 24 0.163 7.205 -2.885 1.00 0.00 C ATOM 331 O TYR A 24 -0.445 7.908 -2.077 1.00 0.00 O ATOM 332 CB TYR A 24 2.615 6.737 -2.727 1.00 0.00 C ATOM 333 CG TYR A 24 3.655 6.341 -1.702 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.452 6.583 -0.350 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.838 5.725 -2.090 1.00 0.00 C ATOM 336 CE1 TYR A 24 4.401 6.222 0.589 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.792 5.361 -1.157 1.00 0.00 C ATOM 338 CZ TYR A 24 5.568 5.612 0.181 1.00 0.00 C ATOM 339 OH TYR A 24 6.514 5.251 1.112 1.00 0.00 O ATOM 0 H TYR A 24 0.447 4.931 -3.894 1.00 0.00 H new ATOM 0 HA TYR A 24 1.112 6.079 -1.338 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.924 6.371 -3.706 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.576 7.824 -2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.539 7.061 -0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.016 5.527 -3.137 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.229 6.417 1.637 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.707 4.883 -1.474 1.00 0.00 H new ATOM 0 HH TYR A 24 7.275 4.832 0.659 1.00 0.00 H new