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 1 HIS N :NH3+ -162:sc= 0.254! (180deg=-0.281) USER MOD Set 1.2: A 7 THR OG1 : rot -76:sc= 0.673 USER MOD Single : A 1 HIS : no HE2:sc= 0.0212 K(o=0.021,f=-3.2!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0599 USER MOD Single : A 8 SER OG : rot -52:sc= 0.903 USER MOD Single : A 11 SER OG : rot 148:sc= -1.46 USER MOD Single : A 12 SER OG : rot 102:sc= 1.46 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.919 K(o=0.92,f=-0.12) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.308! (180deg=-1.83!) USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= -1.82! (180deg=-5.83!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.951 3.342 6.259 1.00 0.00 N ATOM 2 CA HIS A 1 -16.221 2.892 6.906 1.00 0.00 C ATOM 3 C HIS A 1 -17.408 2.684 5.912 1.00 0.00 C ATOM 4 O HIS A 1 -18.530 3.059 6.173 1.00 0.00 O ATOM 5 CB HIS A 1 -16.580 3.932 8.008 1.00 0.00 C ATOM 6 CG HIS A 1 -16.695 5.278 7.349 1.00 0.00 C ATOM 7 ND1 HIS A 1 -17.671 5.607 6.584 1.00 0.00 N ATOM 8 CD2 HIS A 1 -15.870 6.376 7.374 1.00 0.00 C ATOM 9 CE1 HIS A 1 -17.483 6.819 6.153 1.00 0.00 C ATOM 10 NE2 HIS A 1 -16.375 7.331 6.622 1.00 0.00 N ATOM 0 H1 HIS A 1 -14.153 3.167 6.902 1.00 0.00 H new ATOM 0 H2 HIS A 1 -14.805 2.813 5.375 1.00 0.00 H new ATOM 0 H3 HIS A 1 -15.010 4.359 6.049 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.055 1.903 7.334 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -17.517 3.664 8.495 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -15.812 3.950 8.781 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -18.467 5.013 6.351 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -14.945 6.445 7.928 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -18.158 7.339 5.490 1.00 0.00 H new ATOM 20 N ALA A 2 -17.106 2.104 4.790 1.00 0.00 N ATOM 21 CA ALA A 2 -18.089 1.793 3.695 1.00 0.00 C ATOM 22 C ALA A 2 -17.790 0.296 3.421 1.00 0.00 C ATOM 23 O ALA A 2 -18.613 -0.589 3.482 1.00 0.00 O ATOM 24 CB ALA A 2 -17.756 2.734 2.509 1.00 0.00 C ATOM 0 H ALA A 2 -16.155 1.810 4.566 1.00 0.00 H new ATOM 0 HA ALA A 2 -19.147 1.944 3.908 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.447 2.543 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.851 3.771 2.830 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.735 2.550 2.174 1.00 0.00 H new ATOM 30 N GLU A 3 -16.539 0.103 3.147 1.00 0.00 N ATOM 31 CA GLU A 3 -15.915 -1.218 2.846 1.00 0.00 C ATOM 32 C GLU A 3 -15.488 -1.845 4.207 1.00 0.00 C ATOM 33 O GLU A 3 -14.387 -2.305 4.424 1.00 0.00 O ATOM 34 CB GLU A 3 -14.719 -0.907 1.883 1.00 0.00 C ATOM 35 CG GLU A 3 -14.175 0.614 1.933 1.00 0.00 C ATOM 36 CD GLU A 3 -13.645 1.125 3.267 1.00 0.00 C ATOM 37 OE1 GLU A 3 -12.472 0.902 3.463 1.00 0.00 O ATOM 38 OE2 GLU A 3 -14.423 1.712 4.017 1.00 0.00 O ATOM 0 H GLU A 3 -15.867 0.870 3.117 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.570 -1.940 2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.895 -1.579 2.124 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.027 -1.133 0.862 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -13.379 0.712 1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.985 1.272 1.618 1.00 0.00 H new ATOM 45 N GLY A 4 -16.449 -1.850 5.100 1.00 0.00 N ATOM 46 CA GLY A 4 -16.303 -2.394 6.519 1.00 0.00 C ATOM 47 C GLY A 4 -14.879 -2.767 6.961 1.00 0.00 C ATOM 48 O GLY A 4 -14.120 -1.905 7.349 1.00 0.00 O ATOM 0 H GLY A 4 -17.381 -1.483 4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.693 -1.649 7.213 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.933 -3.278 6.613 1.00 0.00 H new ATOM 52 N THR A 5 -14.559 -4.022 6.893 1.00 0.00 N ATOM 53 CA THR A 5 -13.197 -4.566 7.282 1.00 0.00 C ATOM 54 C THR A 5 -11.950 -3.741 6.903 1.00 0.00 C ATOM 55 O THR A 5 -10.929 -3.820 7.558 1.00 0.00 O ATOM 56 CB THR A 5 -13.036 -5.956 6.666 1.00 0.00 C ATOM 57 OG1 THR A 5 -14.252 -6.602 7.011 1.00 0.00 O ATOM 58 CG2 THR A 5 -12.049 -6.810 7.446 1.00 0.00 C ATOM 0 H THR A 5 -15.206 -4.742 6.570 1.00 0.00 H new ATOM 0 HA THR A 5 -13.216 -4.547 8.372 1.00 0.00 H new ATOM 0 HB THR A 5 -12.753 -5.859 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 5 -14.250 -7.515 6.655 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.964 -7.789 6.975 1.00 0.00 H new ATOM 0 HG22 THR A 5 -11.073 -6.324 7.452 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.401 -6.929 8.471 1.00 0.00 H new ATOM 66 N PHE A 6 -12.046 -2.967 5.861 1.00 0.00 N ATOM 67 CA PHE A 6 -10.896 -2.119 5.378 1.00 0.00 C ATOM 68 C PHE A 6 -11.070 -0.591 5.639 1.00 0.00 C ATOM 69 O PHE A 6 -10.215 0.253 5.444 1.00 0.00 O ATOM 70 CB PHE A 6 -10.772 -2.471 3.875 1.00 0.00 C ATOM 71 CG PHE A 6 -10.957 -3.985 3.663 1.00 0.00 C ATOM 72 CD1 PHE A 6 -10.009 -4.890 4.085 1.00 0.00 C ATOM 73 CD2 PHE A 6 -12.096 -4.454 3.046 1.00 0.00 C ATOM 74 CE1 PHE A 6 -10.196 -6.244 3.898 1.00 0.00 C ATOM 75 CE2 PHE A 6 -12.291 -5.806 2.855 1.00 0.00 C ATOM 76 CZ PHE A 6 -11.338 -6.704 3.282 1.00 0.00 C ATOM 0 H PHE A 6 -12.894 -2.877 5.301 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.984 -2.337 5.933 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.521 -1.923 3.303 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.796 -2.161 3.501 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.110 -4.536 4.567 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.846 -3.754 2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.446 -6.944 4.235 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.189 -6.160 2.371 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.486 -7.764 3.134 1.00 0.00 H new ATOM 86 N THR A 7 -12.229 -0.325 6.124 1.00 0.00 N ATOM 87 CA THR A 7 -12.780 1.014 6.498 1.00 0.00 C ATOM 88 C THR A 7 -12.141 2.419 6.172 1.00 0.00 C ATOM 89 O THR A 7 -12.413 3.380 6.871 1.00 0.00 O ATOM 90 CB THR A 7 -13.064 0.924 8.032 1.00 0.00 C ATOM 91 OG1 THR A 7 -13.881 2.051 8.326 1.00 0.00 O ATOM 92 CG2 THR A 7 -11.841 1.188 8.889 1.00 0.00 C ATOM 0 H THR A 7 -12.904 -1.069 6.300 1.00 0.00 H new ATOM 0 HA THR A 7 -13.593 1.100 5.777 1.00 0.00 H new ATOM 0 HB THR A 7 -13.465 -0.069 8.236 1.00 0.00 H new ATOM 0 HG1 THR A 7 -13.327 2.859 8.352 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.111 1.109 9.942 1.00 0.00 H new ATOM 0 HG22 THR A 7 -11.069 0.455 8.656 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.463 2.190 8.685 1.00 0.00 H new ATOM 100 N SER A 8 -11.358 2.580 5.145 1.00 0.00 N ATOM 101 CA SER A 8 -10.696 3.909 4.756 1.00 0.00 C ATOM 102 C SER A 8 -9.503 4.196 5.682 1.00 0.00 C ATOM 103 O SER A 8 -8.966 5.282 5.801 1.00 0.00 O ATOM 104 CB SER A 8 -11.694 5.099 4.860 1.00 0.00 C ATOM 105 OG SER A 8 -10.989 6.202 4.300 1.00 0.00 O ATOM 0 H SER A 8 -11.123 1.816 4.511 1.00 0.00 H new ATOM 0 HA SER A 8 -10.364 3.813 3.722 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.614 4.895 4.312 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.976 5.292 5.895 1.00 0.00 H new ATOM 0 HG SER A 8 -10.114 6.285 4.733 1.00 0.00 H new ATOM 111 N ASP A 9 -9.147 3.125 6.307 1.00 0.00 N ATOM 112 CA ASP A 9 -8.031 3.066 7.272 1.00 0.00 C ATOM 113 C ASP A 9 -7.222 1.921 6.649 1.00 0.00 C ATOM 114 O ASP A 9 -6.369 2.076 5.797 1.00 0.00 O ATOM 115 CB ASP A 9 -8.721 2.775 8.631 1.00 0.00 C ATOM 116 CG ASP A 9 -7.680 2.539 9.691 1.00 0.00 C ATOM 117 OD1 ASP A 9 -7.153 1.446 9.650 1.00 0.00 O ATOM 118 OD2 ASP A 9 -7.485 3.457 10.452 1.00 0.00 O ATOM 0 H ASP A 9 -9.617 2.229 6.178 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.384 3.925 7.449 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.357 3.614 8.913 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.367 1.901 8.542 1.00 0.00 H new ATOM 123 N VAL A 10 -7.553 0.769 7.128 1.00 0.00 N ATOM 124 CA VAL A 10 -6.965 -0.523 6.701 1.00 0.00 C ATOM 125 C VAL A 10 -6.588 -0.459 5.189 1.00 0.00 C ATOM 126 O VAL A 10 -5.457 -0.662 4.782 1.00 0.00 O ATOM 127 CB VAL A 10 -8.063 -1.536 7.068 1.00 0.00 C ATOM 128 CG1 VAL A 10 -7.767 -2.894 6.405 1.00 0.00 C ATOM 129 CG2 VAL A 10 -8.047 -1.776 8.580 1.00 0.00 C ATOM 0 H VAL A 10 -8.262 0.663 7.854 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.025 -0.798 7.180 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.022 -1.138 6.735 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.549 -3.606 6.669 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.739 -2.772 5.322 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.804 -3.267 6.753 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.824 -2.494 8.843 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.075 -2.170 8.876 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.231 -0.836 9.100 1.00 0.00 H new ATOM 139 N SER A 11 -7.594 -0.166 4.409 1.00 0.00 N ATOM 140 CA SER A 11 -7.495 -0.034 2.906 1.00 0.00 C ATOM 141 C SER A 11 -6.216 0.656 2.399 1.00 0.00 C ATOM 142 O SER A 11 -5.557 0.225 1.477 1.00 0.00 O ATOM 143 CB SER A 11 -8.730 0.753 2.400 1.00 0.00 C ATOM 144 OG SER A 11 -9.796 -0.135 2.719 1.00 0.00 O ATOM 0 H SER A 11 -8.536 -0.002 4.765 1.00 0.00 H new ATOM 0 HA SER A 11 -7.458 -1.049 2.511 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.835 1.715 2.902 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.674 0.957 1.331 1.00 0.00 H new ATOM 0 HG SER A 11 -10.598 0.383 2.940 1.00 0.00 H new ATOM 150 N SER A 12 -5.885 1.733 3.043 1.00 0.00 N ATOM 151 CA SER A 12 -4.673 2.562 2.699 1.00 0.00 C ATOM 152 C SER A 12 -3.474 2.318 3.618 1.00 0.00 C ATOM 153 O SER A 12 -2.340 2.357 3.187 1.00 0.00 O ATOM 154 CB SER A 12 -5.074 4.053 2.762 1.00 0.00 C ATOM 155 OG SER A 12 -5.970 4.094 3.876 1.00 0.00 O ATOM 0 H SER A 12 -6.421 2.099 3.830 1.00 0.00 H new ATOM 0 HA SER A 12 -4.352 2.268 1.700 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.209 4.698 2.915 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.558 4.381 1.842 1.00 0.00 H new ATOM 0 HG SER A 12 -5.503 4.454 4.659 1.00 0.00 H new ATOM 161 N TYR A 13 -3.724 2.064 4.864 1.00 0.00 N ATOM 162 CA TYR A 13 -2.608 1.818 5.840 1.00 0.00 C ATOM 163 C TYR A 13 -2.156 0.342 5.935 1.00 0.00 C ATOM 164 O TYR A 13 -0.970 0.069 5.903 1.00 0.00 O ATOM 165 CB TYR A 13 -3.080 2.309 7.244 1.00 0.00 C ATOM 166 CG TYR A 13 -3.906 3.605 7.193 1.00 0.00 C ATOM 167 CD1 TYR A 13 -3.739 4.554 6.205 1.00 0.00 C ATOM 168 CD2 TYR A 13 -4.858 3.815 8.166 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.523 5.695 6.193 1.00 0.00 C ATOM 170 CE2 TYR A 13 -5.635 4.959 8.146 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.471 5.896 7.160 1.00 0.00 C ATOM 172 OH TYR A 13 -6.266 7.014 7.110 1.00 0.00 O ATOM 0 H TYR A 13 -4.661 2.013 5.264 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.738 2.368 5.480 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.676 1.526 7.713 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.207 2.468 7.877 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.993 4.406 5.438 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.998 3.083 8.948 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.386 6.432 5.415 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.378 5.115 8.914 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.888 7.007 7.868 1.00 0.00 H new ATOM 182 N LEU A 14 -3.092 -0.561 6.034 1.00 0.00 N ATOM 183 CA LEU A 14 -2.739 -2.024 6.139 1.00 0.00 C ATOM 184 C LEU A 14 -2.081 -2.551 4.853 1.00 0.00 C ATOM 185 O LEU A 14 -1.150 -3.321 4.908 1.00 0.00 O ATOM 186 CB LEU A 14 -4.042 -2.806 6.472 1.00 0.00 C ATOM 187 CG LEU A 14 -3.733 -3.763 7.630 1.00 0.00 C ATOM 188 CD1 LEU A 14 -5.013 -4.448 8.087 1.00 0.00 C ATOM 189 CD2 LEU A 14 -2.799 -4.880 7.147 1.00 0.00 C ATOM 0 H LEU A 14 -4.092 -0.358 6.048 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.003 -2.166 6.930 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.840 -2.117 6.749 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.388 -3.361 5.600 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.280 -3.184 8.434 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.789 -5.127 8.910 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.728 -3.697 8.421 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.440 -5.012 7.258 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.583 -5.557 7.974 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.281 -5.434 6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.869 -4.444 6.782 1.00 0.00 H new ATOM 201 N GLU A 15 -2.584 -2.132 3.734 1.00 0.00 N ATOM 202 CA GLU A 15 -1.977 -2.595 2.435 1.00 0.00 C ATOM 203 C GLU A 15 -1.117 -1.403 1.931 1.00 0.00 C ATOM 204 O GLU A 15 0.104 -1.414 1.985 1.00 0.00 O ATOM 205 CB GLU A 15 -3.124 -2.935 1.438 1.00 0.00 C ATOM 206 CG GLU A 15 -2.536 -3.665 0.158 1.00 0.00 C ATOM 207 CD GLU A 15 -1.250 -3.067 -0.371 1.00 0.00 C ATOM 208 OE1 GLU A 15 -1.310 -2.096 -1.101 1.00 0.00 O ATOM 209 OE2 GLU A 15 -0.207 -3.584 -0.020 1.00 0.00 O ATOM 0 H GLU A 15 -3.378 -1.498 3.647 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.364 -3.490 2.542 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.861 -3.574 1.924 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.640 -2.022 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.361 -4.713 0.401 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.285 -3.642 -0.634 1.00 0.00 H new ATOM 216 N GLY A 16 -1.804 -0.393 1.459 1.00 0.00 N ATOM 217 CA GLY A 16 -1.195 0.881 0.911 1.00 0.00 C ATOM 218 C GLY A 16 0.148 1.282 1.509 1.00 0.00 C ATOM 219 O GLY A 16 1.075 1.600 0.795 1.00 0.00 O ATOM 0 H GLY A 16 -2.823 -0.393 1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.073 0.770 -0.166 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.901 1.697 1.069 1.00 0.00 H new ATOM 223 N GLN A 17 0.197 1.246 2.807 1.00 0.00 N ATOM 224 CA GLN A 17 1.445 1.614 3.554 1.00 0.00 C ATOM 225 C GLN A 17 2.249 0.396 4.107 1.00 0.00 C ATOM 226 O GLN A 17 3.331 0.145 3.633 1.00 0.00 O ATOM 227 CB GLN A 17 0.979 2.571 4.679 1.00 0.00 C ATOM 228 CG GLN A 17 2.041 3.704 4.898 1.00 0.00 C ATOM 229 CD GLN A 17 1.589 4.663 5.986 1.00 0.00 C ATOM 230 OE1 GLN A 17 0.461 5.096 6.046 1.00 0.00 O ATOM 231 NE2 GLN A 17 2.416 5.048 6.885 1.00 0.00 N ATOM 0 H GLN A 17 -0.586 0.973 3.401 1.00 0.00 H new ATOM 0 HA GLN A 17 2.160 2.086 2.880 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.016 3.010 4.418 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.835 2.014 5.604 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.999 3.263 5.171 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.195 4.249 3.967 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.378 4.708 6.873 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.113 5.695 7.613 1.00 0.00 H new ATOM 240 N ALA A 18 1.778 -0.357 5.060 1.00 0.00 N ATOM 241 CA ALA A 18 2.552 -1.545 5.612 1.00 0.00 C ATOM 242 C ALA A 18 3.639 -2.271 4.715 1.00 0.00 C ATOM 243 O ALA A 18 4.777 -2.453 5.113 1.00 0.00 O ATOM 244 CB ALA A 18 1.487 -2.537 6.065 1.00 0.00 C ATOM 0 H ALA A 18 0.870 -0.209 5.501 1.00 0.00 H new ATOM 0 HA ALA A 18 3.197 -1.140 6.392 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.968 -3.424 6.477 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.861 -2.076 6.829 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.869 -2.821 5.213 1.00 0.00 H new ATOM 250 N ALA A 19 3.287 -2.664 3.515 1.00 0.00 N ATOM 251 CA ALA A 19 4.292 -3.372 2.624 1.00 0.00 C ATOM 252 C ALA A 19 5.275 -2.455 1.858 1.00 0.00 C ATOM 253 O ALA A 19 6.077 -2.876 1.055 1.00 0.00 O ATOM 254 CB ALA A 19 3.441 -4.250 1.674 1.00 0.00 C ATOM 0 H ALA A 19 2.361 -2.533 3.107 1.00 0.00 H new ATOM 0 HA ALA A 19 4.975 -3.955 3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.098 -4.795 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.856 -4.958 2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.770 -3.615 1.096 1.00 0.00 H new ATOM 260 N LYS A 20 5.154 -1.208 2.165 1.00 0.00 N ATOM 261 CA LYS A 20 5.981 -0.100 1.605 1.00 0.00 C ATOM 262 C LYS A 20 6.789 0.192 2.896 1.00 0.00 C ATOM 263 O LYS A 20 7.998 0.271 2.905 1.00 0.00 O ATOM 264 CB LYS A 20 5.035 1.064 1.169 1.00 0.00 C ATOM 265 CG LYS A 20 4.181 0.687 -0.089 1.00 0.00 C ATOM 266 CD LYS A 20 3.123 -0.420 0.245 1.00 0.00 C ATOM 267 CE LYS A 20 2.119 -0.550 -0.891 1.00 0.00 C ATOM 268 NZ LYS A 20 1.048 -1.454 -0.424 1.00 0.00 N ATOM 0 H LYS A 20 4.460 -0.880 2.836 1.00 0.00 H new ATOM 0 HA LYS A 20 6.590 -0.282 0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.371 1.320 1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.629 1.952 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.673 1.575 -0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.838 0.335 -0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.624 -1.374 0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.605 -0.170 1.171 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.711 0.425 -1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.598 -0.950 -1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.172 -1.253 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.331 -2.441 -0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.887 -1.305 0.593 1.00 0.00 H new ATOM 282 N GLU A 21 6.084 0.346 3.982 1.00 0.00 N ATOM 283 CA GLU A 21 6.711 0.607 5.318 1.00 0.00 C ATOM 284 C GLU A 21 7.908 -0.344 5.522 1.00 0.00 C ATOM 285 O GLU A 21 9.052 0.057 5.592 1.00 0.00 O ATOM 286 CB GLU A 21 5.671 0.351 6.425 1.00 0.00 C ATOM 287 CG GLU A 21 4.715 1.558 6.602 1.00 0.00 C ATOM 288 CD GLU A 21 5.430 2.794 7.130 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.309 2.620 7.954 1.00 0.00 O ATOM 290 OE2 GLU A 21 5.022 3.837 6.665 1.00 0.00 O ATOM 0 H GLU A 21 5.065 0.301 4.003 1.00 0.00 H new ATOM 0 HA GLU A 21 7.054 1.641 5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.092 -0.540 6.181 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.183 0.151 7.366 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.250 1.792 5.645 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.913 1.285 7.288 1.00 0.00 H new ATOM 297 N PHE A 22 7.610 -1.622 5.542 1.00 0.00 N ATOM 298 CA PHE A 22 8.662 -2.657 5.754 1.00 0.00 C ATOM 299 C PHE A 22 9.366 -3.037 4.446 1.00 0.00 C ATOM 300 O PHE A 22 9.680 -4.169 4.130 1.00 0.00 O ATOM 301 CB PHE A 22 7.978 -3.876 6.424 1.00 0.00 C ATOM 302 CG PHE A 22 8.972 -4.675 7.304 1.00 0.00 C ATOM 303 CD1 PHE A 22 10.347 -4.669 7.124 1.00 0.00 C ATOM 304 CD2 PHE A 22 8.451 -5.446 8.322 1.00 0.00 C ATOM 305 CE1 PHE A 22 11.168 -5.418 7.944 1.00 0.00 C ATOM 306 CE2 PHE A 22 9.269 -6.197 9.143 1.00 0.00 C ATOM 307 CZ PHE A 22 10.631 -6.181 8.953 1.00 0.00 C ATOM 0 H PHE A 22 6.668 -1.993 5.418 1.00 0.00 H new ATOM 0 HA PHE A 22 9.450 -2.267 6.399 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.143 -3.535 7.036 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.564 -4.530 5.656 1.00 0.00 H new ATOM 0 HD1 PHE A 22 10.780 -4.073 6.335 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.383 -5.463 8.480 1.00 0.00 H new ATOM 0 HE1 PHE A 22 12.237 -5.404 7.792 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.840 -6.796 9.933 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.275 -6.765 9.593 1.00 0.00 H new ATOM 317 N ILE A 23 9.535 -1.994 3.703 1.00 0.00 N ATOM 318 CA ILE A 23 10.231 -2.028 2.391 1.00 0.00 C ATOM 319 C ILE A 23 11.287 -0.902 2.600 1.00 0.00 C ATOM 320 O ILE A 23 12.465 -1.018 2.338 1.00 0.00 O ATOM 321 CB ILE A 23 9.235 -1.717 1.190 1.00 0.00 C ATOM 322 CG1 ILE A 23 9.459 -2.865 0.172 1.00 0.00 C ATOM 323 CG2 ILE A 23 9.564 -0.368 0.457 1.00 0.00 C ATOM 324 CD1 ILE A 23 8.542 -2.724 -1.071 1.00 0.00 C ATOM 0 H ILE A 23 9.201 -1.066 3.964 1.00 0.00 H new ATOM 0 HA ILE A 23 10.659 -2.994 2.122 1.00 0.00 H new ATOM 0 HB ILE A 23 8.217 -1.637 1.573 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.502 -2.870 -0.145 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.268 -3.822 0.657 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.851 -0.210 -0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 23 9.497 0.457 1.166 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.573 -0.413 0.048 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.731 -3.549 -1.758 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.498 -2.745 -0.757 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.751 -1.779 -1.572 1.00 0.00 H new ATOM 336 N ALA A 24 10.763 0.194 3.092 1.00 0.00 N ATOM 337 CA ALA A 24 11.508 1.450 3.418 1.00 0.00 C ATOM 338 C ALA A 24 12.380 1.295 4.691 1.00 0.00 C ATOM 339 O ALA A 24 13.564 1.568 4.638 1.00 0.00 O ATOM 340 CB ALA A 24 10.422 2.546 3.570 1.00 0.00 C ATOM 0 H ALA A 24 9.766 0.269 3.295 1.00 0.00 H new ATOM 0 HA ALA A 24 12.219 1.710 2.634 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.896 3.497 3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.869 2.642 2.636 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.736 2.270 4.371 1.00 0.00 H new ATOM 346 N TRP A 25 11.764 0.868 5.764 1.00 0.00 N ATOM 347 CA TRP A 25 12.437 0.651 7.097 1.00 0.00 C ATOM 348 C TRP A 25 13.955 0.410 7.001 1.00 0.00 C ATOM 349 O TRP A 25 14.779 1.079 7.596 1.00 0.00 O ATOM 350 CB TRP A 25 11.721 -0.542 7.767 1.00 0.00 C ATOM 351 CG TRP A 25 10.302 -0.156 8.214 1.00 0.00 C ATOM 352 CD1 TRP A 25 9.657 1.022 7.972 1.00 0.00 C ATOM 353 CD2 TRP A 25 9.483 -0.963 8.909 1.00 0.00 C ATOM 354 NE1 TRP A 25 8.477 0.846 8.541 1.00 0.00 N ATOM 355 CE2 TRP A 25 8.276 -0.316 9.133 1.00 0.00 C ATOM 356 CE3 TRP A 25 9.693 -2.255 9.387 1.00 0.00 C ATOM 357 CZ2 TRP A 25 7.266 -0.949 9.837 1.00 0.00 C ATOM 358 CZ3 TRP A 25 8.675 -2.895 10.099 1.00 0.00 C ATOM 359 CH2 TRP A 25 7.459 -2.244 10.324 1.00 0.00 C ATOM 0 H TRP A 25 10.768 0.648 5.776 1.00 0.00 H new ATOM 0 HA TRP A 25 12.349 1.561 7.690 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.671 -1.378 7.070 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.298 -0.879 8.628 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.023 1.890 7.443 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.759 1.571 8.523 1.00 0.00 H new ATOM 0 HE3 TRP A 25 10.633 -2.757 9.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 6.328 -0.441 10.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 8.828 -3.895 10.476 1.00 0.00 H new ATOM 0 HH2 TRP A 25 6.672 -2.740 10.872 1.00 0.00 H new ATOM 370 N LEU A 26 14.254 -0.571 6.211 1.00 0.00 N ATOM 371 CA LEU A 26 15.661 -0.980 5.972 1.00 0.00 C ATOM 372 C LEU A 26 16.217 -0.446 4.632 1.00 0.00 C ATOM 373 O LEU A 26 16.373 -1.137 3.646 1.00 0.00 O ATOM 374 CB LEU A 26 15.636 -2.525 6.086 1.00 0.00 C ATOM 375 CG LEU A 26 15.771 -3.060 7.543 1.00 0.00 C ATOM 376 CD1 LEU A 26 17.086 -2.592 8.184 1.00 0.00 C ATOM 377 CD2 LEU A 26 14.618 -2.556 8.408 1.00 0.00 C ATOM 0 H LEU A 26 13.563 -1.125 5.705 1.00 0.00 H new ATOM 0 HA LEU A 26 16.353 -0.549 6.696 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.703 -2.894 5.660 1.00 0.00 H new ATOM 0 HB3 LEU A 26 16.446 -2.936 5.484 1.00 0.00 H new ATOM 0 HG LEU A 26 15.755 -4.149 7.489 1.00 0.00 H new ATOM 0 HD11 LEU A 26 17.154 -2.980 9.200 1.00 0.00 H new ATOM 0 HD12 LEU A 26 17.928 -2.961 7.598 1.00 0.00 H new ATOM 0 HD13 LEU A 26 17.111 -1.503 8.209 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.729 -2.940 9.422 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.628 -1.466 8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.672 -2.902 7.991 1.00 0.00 H new ATOM 389 N VAL A 27 16.455 0.838 4.710 1.00 0.00 N ATOM 390 CA VAL A 27 17.009 1.755 3.658 1.00 0.00 C ATOM 391 C VAL A 27 16.382 1.569 2.292 1.00 0.00 C ATOM 392 O VAL A 27 16.979 1.844 1.265 1.00 0.00 O ATOM 393 CB VAL A 27 18.578 1.549 3.569 1.00 0.00 C ATOM 394 CG1 VAL A 27 19.213 1.763 4.952 1.00 0.00 C ATOM 395 CG2 VAL A 27 18.974 0.131 3.115 1.00 0.00 C ATOM 0 H VAL A 27 16.261 1.346 5.573 1.00 0.00 H new ATOM 0 HA VAL A 27 16.765 2.773 3.962 1.00 0.00 H new ATOM 0 HB VAL A 27 18.933 2.272 2.835 1.00 0.00 H new ATOM 0 HG11 VAL A 27 20.291 1.620 4.883 1.00 0.00 H new ATOM 0 HG12 VAL A 27 19.003 2.776 5.296 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.796 1.046 5.659 1.00 0.00 H new ATOM 0 HG21 VAL A 27 20.060 0.052 3.074 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.584 -0.600 3.823 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.558 -0.064 2.126 1.00 0.00 H new ATOM 405 N LYS A 28 15.160 1.127 2.351 1.00 0.00 N ATOM 406 CA LYS A 28 14.320 0.858 1.140 1.00 0.00 C ATOM 407 C LYS A 28 14.828 -0.428 0.436 1.00 0.00 C ATOM 408 O LYS A 28 14.961 -0.482 -0.773 1.00 0.00 O ATOM 409 CB LYS A 28 14.421 2.055 0.222 1.00 0.00 C ATOM 410 CG LYS A 28 14.133 3.411 0.926 1.00 0.00 C ATOM 411 CD LYS A 28 15.330 4.420 0.731 1.00 0.00 C ATOM 412 CE LYS A 28 15.800 4.556 -0.732 1.00 0.00 C ATOM 413 NZ LYS A 28 16.789 3.458 -1.016 1.00 0.00 N ATOM 0 H LYS A 28 14.682 0.930 3.230 1.00 0.00 H new ATOM 0 HA LYS A 28 13.277 0.702 1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.421 2.086 -0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.720 1.929 -0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.218 3.846 0.523 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.965 3.243 1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.029 5.401 1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.171 4.094 1.344 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.951 4.487 -1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.259 5.531 -0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.656 3.867 -1.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.019 2.961 -0.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.376 2.786 -1.694 1.00 0.00 H new ATOM 427 N GLY A 29 15.102 -1.400 1.255 1.00 0.00 N ATOM 428 CA GLY A 29 15.613 -2.742 0.805 1.00 0.00 C ATOM 429 C GLY A 29 14.908 -3.916 1.470 1.00 0.00 C ATOM 430 O GLY A 29 14.481 -4.838 0.797 1.00 0.00 O ATOM 0 H GLY A 29 14.990 -1.324 2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 29 15.495 -2.823 -0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 29 16.681 -2.804 1.015 1.00 0.00 H new ATOM 434 N ARG A 30 14.806 -3.865 2.769 1.00 0.00 N ATOM 435 CA ARG A 30 14.144 -4.960 3.499 1.00 0.00 C ATOM 436 C ARG A 30 13.220 -4.389 4.630 1.00 0.00 C ATOM 437 O ARG A 30 12.362 -3.593 4.286 1.00 0.00 O ATOM 438 CB ARG A 30 15.299 -5.895 4.010 1.00 0.00 C ATOM 439 CG ARG A 30 14.929 -7.423 3.830 1.00 0.00 C ATOM 440 CD ARG A 30 13.620 -7.756 4.549 1.00 0.00 C ATOM 441 NE ARG A 30 12.471 -7.542 3.571 1.00 0.00 N ATOM 442 CZ ARG A 30 11.716 -6.527 3.695 1.00 0.00 C ATOM 443 NH1 ARG A 30 11.341 -6.177 4.818 1.00 0.00 N ATOM 444 NH2 ARG A 30 11.355 -5.852 2.707 1.00 0.00 N ATOM 445 OXT ARG A 30 13.376 -4.762 5.780 1.00 0.00 O ATOM 0 H ARG A 30 15.157 -3.105 3.351 1.00 0.00 H new ATOM 0 HA ARG A 30 13.468 -5.542 2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 30 16.216 -5.675 3.463 1.00 0.00 H new ATOM 0 HB3 ARG A 30 15.497 -5.689 5.062 1.00 0.00 H new ATOM 0 HG2 ARG A 30 14.836 -7.656 2.769 1.00 0.00 H new ATOM 0 HG3 ARG A 30 15.733 -8.045 4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.632 -8.787 4.902 1.00 0.00 H new ATOM 0 HD3 ARG A 30 13.496 -7.121 5.426 1.00 0.00 H new ATOM 0 HE ARG A 30 12.308 -8.212 2.819 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.637 -6.702 5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.735 -5.363 4.923 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.667 -6.111 1.771 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.749 -5.042 2.837 1.00 0.00 H new TER 459 ARG A 30