USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 13 TYR OH : rot 180:sc= 0.926 USER MOD Set 1.2: A 17 GLN : amide:sc= -1.5 K(o=1.1,f=-7.6!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -131:sc= 1.68 (180deg=-0.725) USER MOD Set 2.1: A 8 SER OG : rot -29:sc= 0.196 USER MOD Set 2.2: A 11 SER OG : rot -170:sc= -0.135 USER MOD Single : A 1 HIS : no HE2:sc= 1.24 K(o=1.2,f=-6.4!) USER MOD Single : A 1 HIS N :NH3+ -179:sc= -1.28! (180deg=-1.47!) USER MOD Single : A 5 THR OG1 : rot 120:sc= 0.971 USER MOD Single : A 7 THR OG1 : rot -25:sc= 0.12 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= -3.07! (180deg=-3.82!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.642 -0.978 8.543 1.00 0.00 N ATOM 2 CA HIS A 1 -19.747 -0.961 9.562 1.00 0.00 C ATOM 3 C HIS A 1 -20.696 -2.147 9.215 1.00 0.00 C ATOM 4 O HIS A 1 -21.783 -1.977 8.709 1.00 0.00 O ATOM 5 CB HIS A 1 -20.521 0.425 9.505 1.00 0.00 C ATOM 6 CG HIS A 1 -19.754 1.437 8.677 1.00 0.00 C ATOM 7 ND1 HIS A 1 -18.536 1.790 8.898 1.00 0.00 N ATOM 8 CD2 HIS A 1 -20.130 2.157 7.569 1.00 0.00 C ATOM 9 CE1 HIS A 1 -18.172 2.658 8.002 1.00 0.00 C ATOM 10 NE2 HIS A 1 -19.135 2.912 7.158 1.00 0.00 N ATOM 0 H1 HIS A 1 -17.971 -0.210 8.746 1.00 0.00 H new ATOM 0 H2 HIS A 1 -18.146 -1.891 8.584 1.00 0.00 H new ATOM 0 H3 HIS A 1 -19.044 -0.845 7.593 1.00 0.00 H new ATOM 0 HA HIS A 1 -19.357 -1.069 10.574 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -21.512 0.276 9.078 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -20.664 0.809 10.515 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -17.949 1.443 9.657 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -21.103 2.110 7.103 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -17.193 3.113 7.961 1.00 0.00 H new ATOM 20 N ALA A 2 -20.214 -3.317 9.506 1.00 0.00 N ATOM 21 CA ALA A 2 -20.903 -4.639 9.272 1.00 0.00 C ATOM 22 C ALA A 2 -19.985 -5.754 9.867 1.00 0.00 C ATOM 23 O ALA A 2 -20.414 -6.780 10.349 1.00 0.00 O ATOM 24 CB ALA A 2 -21.096 -4.799 7.738 1.00 0.00 C ATOM 0 H ALA A 2 -19.294 -3.428 9.932 1.00 0.00 H new ATOM 0 HA ALA A 2 -21.880 -4.702 9.751 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -21.593 -5.747 7.531 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -21.707 -3.979 7.361 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -20.124 -4.784 7.245 1.00 0.00 H new ATOM 30 N GLU A 3 -18.726 -5.439 9.775 1.00 0.00 N ATOM 31 CA GLU A 3 -17.574 -6.267 10.245 1.00 0.00 C ATOM 32 C GLU A 3 -17.160 -5.895 11.707 1.00 0.00 C ATOM 33 O GLU A 3 -17.247 -6.682 12.627 1.00 0.00 O ATOM 34 CB GLU A 3 -16.462 -6.008 9.158 1.00 0.00 C ATOM 35 CG GLU A 3 -15.912 -4.479 9.020 1.00 0.00 C ATOM 36 CD GLU A 3 -16.919 -3.355 8.830 1.00 0.00 C ATOM 37 OE1 GLU A 3 -17.501 -2.940 9.804 1.00 0.00 O ATOM 38 OE2 GLU A 3 -17.135 -2.887 7.737 1.00 0.00 O ATOM 0 H GLU A 3 -18.424 -4.560 9.354 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.796 -7.331 10.322 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.614 -6.656 9.379 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.855 -6.317 8.189 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.331 -4.255 9.915 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.222 -4.451 8.177 1.00 0.00 H new ATOM 45 N GLY A 4 -16.707 -4.687 11.859 1.00 0.00 N ATOM 46 CA GLY A 4 -16.256 -4.098 13.177 1.00 0.00 C ATOM 47 C GLY A 4 -16.393 -2.582 13.079 1.00 0.00 C ATOM 48 O GLY A 4 -17.222 -1.946 13.695 1.00 0.00 O ATOM 0 H GLY A 4 -16.621 -4.033 11.081 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.862 -4.485 13.996 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.223 -4.376 13.387 1.00 0.00 H new ATOM 52 N THR A 5 -15.537 -2.058 12.263 1.00 0.00 N ATOM 53 CA THR A 5 -15.457 -0.580 11.972 1.00 0.00 C ATOM 54 C THR A 5 -15.831 -0.345 10.498 1.00 0.00 C ATOM 55 O THR A 5 -16.949 0.046 10.197 1.00 0.00 O ATOM 56 CB THR A 5 -14.017 -0.104 12.254 1.00 0.00 C ATOM 57 OG1 THR A 5 -13.210 -1.101 11.650 1.00 0.00 O ATOM 58 CG2 THR A 5 -13.623 -0.315 13.693 1.00 0.00 C ATOM 0 H THR A 5 -14.848 -2.610 11.753 1.00 0.00 H new ATOM 0 HA THR A 5 -16.147 -0.019 12.602 1.00 0.00 H new ATOM 0 HB THR A 5 -13.924 0.936 11.941 1.00 0.00 H new ATOM 0 HG1 THR A 5 -12.650 -0.693 10.957 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.602 0.034 13.846 1.00 0.00 H new ATOM 0 HG22 THR A 5 -14.298 0.244 14.341 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.683 -1.376 13.935 1.00 0.00 H new ATOM 66 N PHE A 6 -14.914 -0.573 9.607 1.00 0.00 N ATOM 67 CA PHE A 6 -15.142 -0.397 8.134 1.00 0.00 C ATOM 68 C PHE A 6 -14.224 -1.210 7.186 1.00 0.00 C ATOM 69 O PHE A 6 -13.030 -1.040 7.165 1.00 0.00 O ATOM 70 CB PHE A 6 -15.013 1.109 7.804 1.00 0.00 C ATOM 71 CG PHE A 6 -15.215 1.424 6.304 1.00 0.00 C ATOM 72 CD1 PHE A 6 -15.930 0.613 5.436 1.00 0.00 C ATOM 73 CD2 PHE A 6 -14.654 2.577 5.804 1.00 0.00 C ATOM 74 CE1 PHE A 6 -16.073 0.953 4.107 1.00 0.00 C ATOM 75 CE2 PHE A 6 -14.795 2.921 4.475 1.00 0.00 C ATOM 76 CZ PHE A 6 -15.506 2.108 3.623 1.00 0.00 C ATOM 0 H PHE A 6 -13.973 -0.888 9.842 1.00 0.00 H new ATOM 0 HA PHE A 6 -16.139 -0.796 7.946 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -15.746 1.666 8.387 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -14.028 1.459 8.112 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.381 -0.296 5.805 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.094 3.224 6.463 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -16.632 0.310 3.444 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.346 3.830 4.103 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.618 2.375 2.582 1.00 0.00 H new ATOM 86 N THR A 7 -14.786 -2.098 6.420 1.00 0.00 N ATOM 87 CA THR A 7 -13.996 -2.945 5.432 1.00 0.00 C ATOM 88 C THR A 7 -12.745 -2.282 4.797 1.00 0.00 C ATOM 89 O THR A 7 -11.784 -2.954 4.473 1.00 0.00 O ATOM 90 CB THR A 7 -14.882 -3.382 4.254 1.00 0.00 C ATOM 91 OG1 THR A 7 -15.320 -2.160 3.684 1.00 0.00 O ATOM 92 CG2 THR A 7 -16.218 -3.934 4.683 1.00 0.00 C ATOM 0 H THR A 7 -15.787 -2.291 6.424 1.00 0.00 H new ATOM 0 HA THR A 7 -13.654 -3.772 6.054 1.00 0.00 H new ATOM 0 HB THR A 7 -14.315 -4.098 3.659 1.00 0.00 H new ATOM 0 HG1 THR A 7 -15.294 -1.454 4.364 1.00 0.00 H new ATOM 0 HG21 THR A 7 -16.792 -4.223 3.803 1.00 0.00 H new ATOM 0 HG22 THR A 7 -16.064 -4.806 5.318 1.00 0.00 H new ATOM 0 HG23 THR A 7 -16.765 -3.172 5.239 1.00 0.00 H new ATOM 100 N SER A 8 -12.776 -0.985 4.626 1.00 0.00 N ATOM 101 CA SER A 8 -11.607 -0.242 4.009 1.00 0.00 C ATOM 102 C SER A 8 -10.529 0.255 4.996 1.00 0.00 C ATOM 103 O SER A 8 -9.447 0.626 4.579 1.00 0.00 O ATOM 104 CB SER A 8 -12.126 0.966 3.235 1.00 0.00 C ATOM 105 OG SER A 8 -11.023 1.328 2.401 1.00 0.00 O ATOM 0 H SER A 8 -13.564 -0.393 4.887 1.00 0.00 H new ATOM 0 HA SER A 8 -11.119 -0.979 3.372 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.009 0.716 2.647 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.408 1.780 3.903 1.00 0.00 H new ATOM 0 HG SER A 8 -10.184 1.079 2.842 1.00 0.00 H new ATOM 111 N ASP A 9 -10.809 0.276 6.269 1.00 0.00 N ATOM 112 CA ASP A 9 -9.819 0.727 7.299 1.00 0.00 C ATOM 113 C ASP A 9 -8.496 -0.042 6.989 1.00 0.00 C ATOM 114 O ASP A 9 -7.386 0.463 6.989 1.00 0.00 O ATOM 115 CB ASP A 9 -10.494 0.384 8.662 1.00 0.00 C ATOM 116 CG ASP A 9 -11.718 1.222 8.933 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.845 2.295 8.381 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.472 0.700 9.726 1.00 0.00 O ATOM 0 H ASP A 9 -11.710 -0.009 6.654 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.562 1.786 7.311 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.771 -0.670 8.670 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.773 0.530 9.467 1.00 0.00 H new ATOM 123 N VAL A 10 -8.713 -1.302 6.724 1.00 0.00 N ATOM 124 CA VAL A 10 -7.611 -2.265 6.372 1.00 0.00 C ATOM 125 C VAL A 10 -6.772 -1.594 5.255 1.00 0.00 C ATOM 126 O VAL A 10 -5.563 -1.487 5.337 1.00 0.00 O ATOM 127 CB VAL A 10 -8.257 -3.588 5.881 1.00 0.00 C ATOM 128 CG1 VAL A 10 -7.158 -4.605 5.529 1.00 0.00 C ATOM 129 CG2 VAL A 10 -9.095 -4.207 7.009 1.00 0.00 C ATOM 0 H VAL A 10 -9.641 -1.725 6.736 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.969 -2.498 7.222 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.875 -3.364 5.012 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -7.617 -5.532 5.185 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.525 -4.199 4.740 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.552 -4.806 6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.546 -5.135 6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.454 -4.415 7.866 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.880 -3.510 7.303 1.00 0.00 H new ATOM 139 N SER A 11 -7.475 -1.159 4.240 1.00 0.00 N ATOM 140 CA SER A 11 -6.842 -0.467 3.058 1.00 0.00 C ATOM 141 C SER A 11 -6.059 0.707 3.651 1.00 0.00 C ATOM 142 O SER A 11 -4.852 0.735 3.613 1.00 0.00 O ATOM 143 CB SER A 11 -7.929 0.084 2.083 1.00 0.00 C ATOM 144 OG SER A 11 -9.042 -0.820 2.152 1.00 0.00 O ATOM 0 H SER A 11 -8.488 -1.254 4.173 1.00 0.00 H new ATOM 0 HA SER A 11 -6.214 -1.154 2.491 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.231 1.092 2.369 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.542 0.144 1.066 1.00 0.00 H new ATOM 0 HG SER A 11 -9.683 -0.604 1.443 1.00 0.00 H new ATOM 150 N SER A 12 -6.778 1.644 4.214 1.00 0.00 N ATOM 151 CA SER A 12 -6.148 2.869 4.853 1.00 0.00 C ATOM 152 C SER A 12 -4.769 2.550 5.477 1.00 0.00 C ATOM 153 O SER A 12 -3.763 3.174 5.202 1.00 0.00 O ATOM 154 CB SER A 12 -7.109 3.405 5.927 1.00 0.00 C ATOM 155 OG SER A 12 -6.426 4.536 6.469 1.00 0.00 O ATOM 0 H SER A 12 -7.796 1.623 4.265 1.00 0.00 H new ATOM 0 HA SER A 12 -5.980 3.621 4.082 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.070 3.687 5.497 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.310 2.656 6.693 1.00 0.00 H new ATOM 0 HG SER A 12 -6.976 4.945 7.170 1.00 0.00 H new ATOM 161 N TYR A 13 -4.760 1.555 6.328 1.00 0.00 N ATOM 162 CA TYR A 13 -3.487 1.125 7.004 1.00 0.00 C ATOM 163 C TYR A 13 -2.447 0.701 5.923 1.00 0.00 C ATOM 164 O TYR A 13 -1.289 1.079 5.982 1.00 0.00 O ATOM 165 CB TYR A 13 -3.861 -0.034 7.958 1.00 0.00 C ATOM 166 CG TYR A 13 -2.649 -0.388 8.833 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.631 -1.185 8.357 1.00 0.00 C ATOM 168 CD2 TYR A 13 -2.562 0.102 10.119 1.00 0.00 C ATOM 169 CE1 TYR A 13 -0.542 -1.485 9.159 1.00 0.00 C ATOM 170 CE2 TYR A 13 -1.473 -0.202 10.915 1.00 0.00 C ATOM 171 CZ TYR A 13 -0.464 -0.992 10.437 1.00 0.00 C ATOM 172 OH TYR A 13 0.622 -1.278 11.234 1.00 0.00 O ATOM 0 H TYR A 13 -5.585 1.015 6.589 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.027 1.929 7.579 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.704 0.255 8.586 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.175 -0.905 7.383 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.682 -1.578 7.352 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.351 0.729 10.508 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.250 -2.111 8.776 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.419 0.187 11.921 1.00 0.00 H new ATOM 0 HH TYR A 13 0.510 -0.846 12.106 1.00 0.00 H new ATOM 182 N LEU A 14 -2.890 -0.080 4.973 1.00 0.00 N ATOM 183 CA LEU A 14 -1.999 -0.554 3.860 1.00 0.00 C ATOM 184 C LEU A 14 -1.579 0.712 3.076 1.00 0.00 C ATOM 185 O LEU A 14 -0.396 0.984 3.036 1.00 0.00 O ATOM 186 CB LEU A 14 -2.829 -1.563 3.014 1.00 0.00 C ATOM 187 CG LEU A 14 -1.926 -2.419 2.095 1.00 0.00 C ATOM 188 CD1 LEU A 14 -2.800 -3.502 1.472 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.403 -1.566 0.936 1.00 0.00 C ATOM 0 H LEU A 14 -3.850 -0.419 4.916 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.095 -1.067 4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.395 -2.216 3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.554 -1.020 2.408 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.098 -2.826 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.194 -4.126 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.233 -4.118 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.599 -3.037 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.768 -2.176 0.293 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.244 -1.183 0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.824 -0.731 1.331 1.00 0.00 H new ATOM 201 N GLU A 15 -2.473 1.453 2.477 1.00 0.00 N ATOM 202 CA GLU A 15 -2.066 2.699 1.730 1.00 0.00 C ATOM 203 C GLU A 15 -0.988 3.443 2.577 1.00 0.00 C ATOM 204 O GLU A 15 0.083 3.798 2.115 1.00 0.00 O ATOM 205 CB GLU A 15 -3.331 3.577 1.516 1.00 0.00 C ATOM 206 CG GLU A 15 -4.244 3.002 0.362 1.00 0.00 C ATOM 207 CD GLU A 15 -5.113 1.824 0.781 1.00 0.00 C ATOM 208 OE1 GLU A 15 -4.614 0.715 0.809 1.00 0.00 O ATOM 209 OE2 GLU A 15 -6.259 2.122 1.053 1.00 0.00 O ATOM 0 H GLU A 15 -3.474 1.255 2.468 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.641 2.465 0.754 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.902 3.627 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.031 4.596 1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.888 3.800 -0.008 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.609 2.693 -0.468 1.00 0.00 H new ATOM 216 N GLY A 16 -1.330 3.648 3.826 1.00 0.00 N ATOM 217 CA GLY A 16 -0.432 4.337 4.829 1.00 0.00 C ATOM 218 C GLY A 16 0.961 3.695 4.854 1.00 0.00 C ATOM 219 O GLY A 16 1.962 4.389 4.858 1.00 0.00 O ATOM 0 H GLY A 16 -2.228 3.357 4.213 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.344 5.394 4.578 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.880 4.281 5.821 1.00 0.00 H new ATOM 223 N GLN A 17 0.990 2.382 4.899 1.00 0.00 N ATOM 224 CA GLN A 17 2.281 1.593 4.916 1.00 0.00 C ATOM 225 C GLN A 17 3.422 2.331 4.202 1.00 0.00 C ATOM 226 O GLN A 17 4.490 2.485 4.753 1.00 0.00 O ATOM 227 CB GLN A 17 2.083 0.218 4.220 1.00 0.00 C ATOM 228 CG GLN A 17 1.382 -0.834 5.122 1.00 0.00 C ATOM 229 CD GLN A 17 2.339 -1.363 6.171 1.00 0.00 C ATOM 230 OE1 GLN A 17 2.104 -1.261 7.355 1.00 0.00 O ATOM 231 NE2 GLN A 17 3.438 -1.932 5.829 1.00 0.00 N ATOM 0 H GLN A 17 0.151 1.802 4.926 1.00 0.00 H new ATOM 0 HA GLN A 17 2.550 1.460 5.964 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.494 0.359 3.314 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.055 -0.168 3.912 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.515 -0.385 5.607 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.014 -1.657 4.510 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.672 -2.037 4.842 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.077 -2.279 6.544 1.00 0.00 H new ATOM 240 N ALA A 18 3.116 2.736 3.001 1.00 0.00 N ATOM 241 CA ALA A 18 4.056 3.489 2.090 1.00 0.00 C ATOM 242 C ALA A 18 5.379 4.021 2.739 1.00 0.00 C ATOM 243 O ALA A 18 6.479 3.724 2.309 1.00 0.00 O ATOM 244 CB ALA A 18 3.191 4.625 1.497 1.00 0.00 C ATOM 0 H ALA A 18 2.201 2.570 2.583 1.00 0.00 H new ATOM 0 HA ALA A 18 4.456 2.807 1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.796 5.227 0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.352 4.196 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.815 5.255 2.303 1.00 0.00 H new ATOM 250 N ALA A 19 5.227 4.795 3.777 1.00 0.00 N ATOM 251 CA ALA A 19 6.420 5.372 4.490 1.00 0.00 C ATOM 252 C ALA A 19 7.122 4.242 5.296 1.00 0.00 C ATOM 253 O ALA A 19 8.292 3.954 5.127 1.00 0.00 O ATOM 254 CB ALA A 19 5.870 6.512 5.381 1.00 0.00 C ATOM 0 H ALA A 19 4.324 5.059 4.171 1.00 0.00 H new ATOM 0 HA ALA A 19 7.176 5.777 3.817 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.691 6.974 5.928 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.384 7.261 4.755 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.147 6.105 6.088 1.00 0.00 H new ATOM 260 N LYS A 20 6.363 3.623 6.156 1.00 0.00 N ATOM 261 CA LYS A 20 6.854 2.496 7.023 1.00 0.00 C ATOM 262 C LYS A 20 7.602 1.494 6.088 1.00 0.00 C ATOM 263 O LYS A 20 8.726 1.084 6.304 1.00 0.00 O ATOM 264 CB LYS A 20 5.558 1.968 7.677 1.00 0.00 C ATOM 265 CG LYS A 20 5.775 0.729 8.561 1.00 0.00 C ATOM 266 CD LYS A 20 4.362 0.114 8.794 1.00 0.00 C ATOM 267 CE LYS A 20 3.473 0.894 9.776 1.00 0.00 C ATOM 268 NZ LYS A 20 2.092 0.349 9.595 1.00 0.00 N ATOM 0 H LYS A 20 5.381 3.857 6.304 1.00 0.00 H new ATOM 0 HA LYS A 20 7.570 2.741 7.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.116 2.761 8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.839 1.724 6.895 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.436 0.013 8.073 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.243 1.002 9.507 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.848 0.047 7.835 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.481 -0.904 9.164 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.814 0.762 10.803 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.502 1.963 9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.421 1.135 9.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.066 -0.256 8.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.828 -0.212 10.430 1.00 0.00 H new ATOM 282 N GLU A 21 6.908 1.149 5.045 1.00 0.00 N ATOM 283 CA GLU A 21 7.409 0.206 3.995 1.00 0.00 C ATOM 284 C GLU A 21 8.755 0.644 3.413 1.00 0.00 C ATOM 285 O GLU A 21 9.598 -0.182 3.129 1.00 0.00 O ATOM 286 CB GLU A 21 6.343 0.126 2.887 1.00 0.00 C ATOM 287 CG GLU A 21 5.230 -0.846 3.353 1.00 0.00 C ATOM 288 CD GLU A 21 5.669 -2.277 3.309 1.00 0.00 C ATOM 289 OE1 GLU A 21 5.634 -2.821 2.227 1.00 0.00 O ATOM 290 OE2 GLU A 21 6.051 -2.800 4.334 1.00 0.00 O ATOM 0 H GLU A 21 5.966 1.497 4.864 1.00 0.00 H new ATOM 0 HA GLU A 21 7.576 -0.772 4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.926 1.114 2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.788 -0.225 1.956 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.931 -0.591 4.370 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.351 -0.718 2.721 1.00 0.00 H new ATOM 297 N PHE A 22 8.932 1.930 3.261 1.00 0.00 N ATOM 298 CA PHE A 22 10.201 2.468 2.698 1.00 0.00 C ATOM 299 C PHE A 22 11.293 2.333 3.772 1.00 0.00 C ATOM 300 O PHE A 22 12.407 1.902 3.515 1.00 0.00 O ATOM 301 CB PHE A 22 9.990 3.962 2.309 1.00 0.00 C ATOM 302 CG PHE A 22 11.355 4.499 1.851 1.00 0.00 C ATOM 303 CD1 PHE A 22 12.330 4.811 2.776 1.00 0.00 C ATOM 304 CD2 PHE A 22 11.641 4.639 0.517 1.00 0.00 C ATOM 305 CE1 PHE A 22 13.568 5.249 2.377 1.00 0.00 C ATOM 306 CE2 PHE A 22 12.882 5.078 0.103 1.00 0.00 C ATOM 307 CZ PHE A 22 13.846 5.379 1.040 1.00 0.00 C ATOM 0 H PHE A 22 8.240 2.638 3.507 1.00 0.00 H new ATOM 0 HA PHE A 22 10.500 1.918 1.806 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.252 4.053 1.512 1.00 0.00 H new ATOM 0 HB3 PHE A 22 9.615 4.533 3.158 1.00 0.00 H new ATOM 0 HD1 PHE A 22 12.116 4.709 3.830 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.886 4.403 -0.218 1.00 0.00 H new ATOM 0 HE1 PHE A 22 14.321 5.490 3.113 1.00 0.00 H new ATOM 0 HE2 PHE A 22 13.096 5.185 -0.950 1.00 0.00 H new ATOM 0 HZ PHE A 22 14.821 5.717 0.722 1.00 0.00 H new ATOM 317 N ILE A 23 10.925 2.730 4.954 1.00 0.00 N ATOM 318 CA ILE A 23 11.875 2.657 6.104 1.00 0.00 C ATOM 319 C ILE A 23 12.374 1.216 6.301 1.00 0.00 C ATOM 320 O ILE A 23 13.556 0.981 6.411 1.00 0.00 O ATOM 321 CB ILE A 23 11.132 3.201 7.364 1.00 0.00 C ATOM 322 CG1 ILE A 23 10.802 4.699 7.122 1.00 0.00 C ATOM 323 CG2 ILE A 23 12.086 3.089 8.582 1.00 0.00 C ATOM 324 CD1 ILE A 23 9.912 5.252 8.263 1.00 0.00 C ATOM 0 H ILE A 23 10.003 3.105 5.179 1.00 0.00 H new ATOM 0 HA ILE A 23 12.761 3.264 5.918 1.00 0.00 H new ATOM 0 HB ILE A 23 10.219 2.636 7.549 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.725 5.275 7.062 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.291 4.815 6.166 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.584 3.465 9.473 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.361 2.045 8.734 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.984 3.678 8.396 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.691 6.303 8.076 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.980 4.687 8.304 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.437 5.155 9.213 1.00 0.00 H new ATOM 336 N ALA A 24 11.463 0.287 6.335 1.00 0.00 N ATOM 337 CA ALA A 24 11.823 -1.162 6.510 1.00 0.00 C ATOM 338 C ALA A 24 12.307 -1.746 5.141 1.00 0.00 C ATOM 339 O ALA A 24 13.034 -2.716 5.036 1.00 0.00 O ATOM 340 CB ALA A 24 10.544 -1.844 7.045 1.00 0.00 C ATOM 0 H ALA A 24 10.463 0.466 6.248 1.00 0.00 H new ATOM 0 HA ALA A 24 12.644 -1.324 7.208 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.734 -2.907 7.196 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.258 -1.388 7.993 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.736 -1.719 6.324 1.00 0.00 H new ATOM 346 N TRP A 25 11.858 -1.121 4.090 1.00 0.00 N ATOM 347 CA TRP A 25 12.208 -1.515 2.681 1.00 0.00 C ATOM 348 C TRP A 25 13.557 -2.213 2.475 1.00 0.00 C ATOM 349 O TRP A 25 13.661 -3.310 1.982 1.00 0.00 O ATOM 350 CB TRP A 25 12.225 -0.278 1.767 1.00 0.00 C ATOM 351 CG TRP A 25 11.896 -0.658 0.329 1.00 0.00 C ATOM 352 CD1 TRP A 25 11.770 -1.918 -0.127 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.661 0.194 -0.672 1.00 0.00 C ATOM 354 NE1 TRP A 25 11.457 -1.753 -1.401 1.00 0.00 N ATOM 355 CE2 TRP A 25 11.365 -0.508 -1.829 1.00 0.00 C ATOM 356 CE3 TRP A 25 11.688 1.579 -0.669 1.00 0.00 C ATOM 357 CZ2 TRP A 25 11.086 0.177 -3.002 1.00 0.00 C ATOM 358 CZ3 TRP A 25 11.407 2.275 -1.849 1.00 0.00 C ATOM 359 CH2 TRP A 25 11.105 1.574 -3.016 1.00 0.00 C ATOM 0 H TRP A 25 11.234 -0.316 4.146 1.00 0.00 H new ATOM 0 HA TRP A 25 11.429 -2.237 2.435 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.503 0.455 2.128 1.00 0.00 H new ATOM 0 HB3 TRP A 25 13.206 0.195 1.807 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.895 -2.842 0.417 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.295 -2.547 -2.021 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.924 2.117 0.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 10.854 -0.369 -3.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 11.424 3.355 -1.856 1.00 0.00 H new ATOM 0 HH2 TRP A 25 10.886 2.109 -3.928 1.00 0.00 H new ATOM 370 N LEU A 26 14.544 -1.492 2.887 1.00 0.00 N ATOM 371 CA LEU A 26 15.967 -1.921 2.792 1.00 0.00 C ATOM 372 C LEU A 26 16.364 -3.346 3.258 1.00 0.00 C ATOM 373 O LEU A 26 17.438 -3.831 2.976 1.00 0.00 O ATOM 374 CB LEU A 26 16.669 -0.711 3.492 1.00 0.00 C ATOM 375 CG LEU A 26 16.913 -0.895 4.980 1.00 0.00 C ATOM 376 CD1 LEU A 26 17.422 0.441 5.494 1.00 0.00 C ATOM 377 CD2 LEU A 26 15.600 -1.180 5.669 1.00 0.00 C ATOM 0 H LEU A 26 14.422 -0.572 3.310 1.00 0.00 H new ATOM 0 HA LEU A 26 16.284 -2.102 1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 26 17.625 -0.528 3.000 1.00 0.00 H new ATOM 0 HB3 LEU A 26 16.059 0.180 3.345 1.00 0.00 H new ATOM 0 HG LEU A 26 17.612 -1.711 5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 26 17.616 0.369 6.564 1.00 0.00 H new ATOM 0 HD12 LEU A 26 18.344 0.703 4.975 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.672 1.211 5.312 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.771 -1.313 6.737 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.918 -0.345 5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.162 -2.089 5.256 1.00 0.00 H new ATOM 389 N VAL A 27 15.489 -3.996 3.965 1.00 0.00 N ATOM 390 CA VAL A 27 15.754 -5.402 4.450 1.00 0.00 C ATOM 391 C VAL A 27 14.991 -6.309 3.437 1.00 0.00 C ATOM 392 O VAL A 27 15.316 -7.444 3.158 1.00 0.00 O ATOM 393 CB VAL A 27 15.193 -5.536 5.891 1.00 0.00 C ATOM 394 CG1 VAL A 27 15.250 -7.005 6.342 1.00 0.00 C ATOM 395 CG2 VAL A 27 16.114 -4.764 6.845 1.00 0.00 C ATOM 0 H VAL A 27 14.582 -3.618 4.239 1.00 0.00 H new ATOM 0 HA VAL A 27 16.809 -5.672 4.494 1.00 0.00 H new ATOM 0 HB VAL A 27 14.170 -5.161 5.905 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.855 -7.090 7.354 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.652 -7.617 5.666 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.284 -7.351 6.326 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.735 -4.847 7.864 1.00 0.00 H new ATOM 0 HG22 VAL A 27 17.120 -5.181 6.797 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.143 -3.714 6.553 1.00 0.00 H new ATOM 405 N LYS A 28 13.961 -5.707 2.915 1.00 0.00 N ATOM 406 CA LYS A 28 13.018 -6.289 1.907 1.00 0.00 C ATOM 407 C LYS A 28 12.914 -5.470 0.558 1.00 0.00 C ATOM 408 O LYS A 28 11.814 -5.124 0.156 1.00 0.00 O ATOM 409 CB LYS A 28 11.629 -6.392 2.633 1.00 0.00 C ATOM 410 CG LYS A 28 11.344 -5.024 3.332 1.00 0.00 C ATOM 411 CD LYS A 28 9.843 -4.778 3.636 1.00 0.00 C ATOM 412 CE LYS A 28 9.077 -4.500 2.347 1.00 0.00 C ATOM 413 NZ LYS A 28 7.778 -3.905 2.751 1.00 0.00 N ATOM 0 H LYS A 28 13.714 -4.751 3.170 1.00 0.00 H new ATOM 0 HA LYS A 28 13.389 -7.261 1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.841 -6.625 1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.642 -7.199 3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.906 -4.979 4.265 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.714 -4.218 2.698 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.420 -5.648 4.137 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.737 -3.935 4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.633 -3.818 1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.924 -5.419 1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.381 -3.365 1.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.118 -4.662 3.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.924 -3.270 3.562 1.00 0.00 H new ATOM 427 N GLY A 29 14.009 -5.167 -0.114 1.00 0.00 N ATOM 428 CA GLY A 29 13.921 -4.381 -1.428 1.00 0.00 C ATOM 429 C GLY A 29 14.949 -3.335 -1.970 1.00 0.00 C ATOM 430 O GLY A 29 15.544 -3.649 -2.979 1.00 0.00 O ATOM 0 H GLY A 29 14.954 -5.420 0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.836 -5.135 -2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.967 -3.855 -1.387 1.00 0.00 H new ATOM 434 N ARG A 30 15.147 -2.186 -1.374 1.00 0.00 N ATOM 435 CA ARG A 30 16.149 -1.182 -1.936 1.00 0.00 C ATOM 436 C ARG A 30 17.033 -0.411 -0.913 1.00 0.00 C ATOM 437 O ARG A 30 17.043 -0.765 0.240 1.00 0.00 O ATOM 438 CB ARG A 30 15.329 -0.181 -2.800 1.00 0.00 C ATOM 439 CG ARG A 30 14.506 0.773 -1.877 1.00 0.00 C ATOM 440 CD ARG A 30 15.137 2.198 -1.856 1.00 0.00 C ATOM 441 NE ARG A 30 14.997 2.860 -0.487 1.00 0.00 N ATOM 442 CZ ARG A 30 14.908 2.209 0.598 1.00 0.00 C ATOM 443 NH1 ARG A 30 15.767 1.333 0.777 1.00 0.00 N ATOM 444 NH2 ARG A 30 13.985 2.489 1.402 1.00 0.00 N ATOM 445 OXT ARG A 30 17.685 0.548 -1.287 1.00 0.00 O ATOM 0 H ARG A 30 14.668 -1.886 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 30 16.885 -1.757 -2.498 1.00 0.00 H new ATOM 0 HB2 ARG A 30 16.000 0.401 -3.432 1.00 0.00 H new ATOM 0 HB3 ARG A 30 14.658 -0.726 -3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.477 0.831 -2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.473 0.369 -0.865 1.00 0.00 H new ATOM 0 HD2 ARG A 30 16.192 2.132 -2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.656 2.820 -2.611 1.00 0.00 H new ATOM 0 HE ARG A 30 14.974 3.879 -0.443 1.00 0.00 H new ATOM 0 HH11 ARG A 30 16.487 1.173 0.072 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.754 0.772 1.629 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.321 3.230 1.178 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.899 1.975 2.279 1.00 0.00 H new TER 459 ARG A 30