USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 145 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 Single : A 1 ILE N :NH3+ -151:sc= -0.317 (180deg=-1.77!) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0.31) USER MOD Single : A 3 TYR OH : rot 42:sc= -4.36! USER MOD Single : A 7 HIS : no HE2:sc= -5.63! C(o=-5.6!,f=-6.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -4.84! C(o=-4.8!,f=-4.1!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.986 -6.146 10.565 1.00 0.00 N ATOM 2 CA ILE A 1 1.578 -5.146 9.691 1.00 0.00 C ATOM 3 C ILE A 1 1.128 -5.403 8.252 1.00 0.00 C ATOM 4 O ILE A 1 0.942 -6.551 7.851 1.00 0.00 O ATOM 5 CB ILE A 1 3.098 -5.116 9.865 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.481 -5.150 11.346 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.708 -3.914 9.142 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.188 -3.808 12.019 1.00 0.00 C ATOM 0 H1 ILE A 1 0.857 -5.744 11.515 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.063 -6.437 10.184 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.614 -6.973 10.621 1.00 0.00 H new ATOM 0 HA ILE A 1 1.230 -4.149 9.961 1.00 0.00 H new ATOM 0 HB ILE A 1 3.513 -6.013 9.405 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.928 -5.942 11.850 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.540 -5.387 11.446 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.789 -3.916 9.281 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.479 -3.975 8.078 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.291 -2.994 9.551 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.469 -3.859 13.071 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.761 -3.022 11.528 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.124 -3.585 11.938 1.00 0.00 H new ATOM 20 N ASN A 2 0.967 -4.314 7.513 1.00 0.00 N ATOM 21 CA ASN A 2 0.542 -4.407 6.127 1.00 0.00 C ATOM 22 C ASN A 2 0.104 -3.025 5.639 1.00 0.00 C ATOM 23 O ASN A 2 -0.512 -2.265 6.385 1.00 0.00 O ATOM 24 CB ASN A 2 -0.645 -5.360 5.977 1.00 0.00 C ATOM 25 CG ASN A 2 -0.322 -6.489 4.996 1.00 0.00 C ATOM 26 OD1 ASN A 2 0.065 -7.583 5.374 1.00 0.00 O ATOM 27 ND2 ASN A 2 -0.500 -6.163 3.719 1.00 0.00 N ATOM 0 H ASN A 2 1.123 -3.364 7.848 1.00 0.00 H new ATOM 0 HA ASN A 2 1.381 -4.783 5.542 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.903 -5.781 6.949 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.517 -4.808 5.627 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.310 -6.847 2.987 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.826 -5.229 3.472 1.00 0.00 H new ATOM 34 N TYR A 3 0.439 -2.740 4.389 1.00 0.00 N ATOM 35 CA TYR A 3 0.087 -1.463 3.792 1.00 0.00 C ATOM 36 C TYR A 3 0.045 -1.563 2.266 1.00 0.00 C ATOM 37 O TYR A 3 0.219 -0.565 1.570 1.00 0.00 O ATOM 38 CB TYR A 3 1.196 -0.489 4.197 1.00 0.00 C ATOM 39 CG TYR A 3 1.714 -0.693 5.622 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.997 -0.200 6.693 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.898 -1.369 5.836 1.00 0.00 C ATOM 42 CE1 TYR A 3 1.484 -0.392 8.035 1.00 0.00 C ATOM 43 CE2 TYR A 3 3.385 -1.561 7.177 1.00 0.00 C ATOM 44 CZ TYR A 3 2.654 -1.063 8.211 1.00 0.00 C ATOM 45 OH TYR A 3 3.114 -1.244 9.478 1.00 0.00 O ATOM 0 H TYR A 3 0.951 -3.372 3.773 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.898 -1.140 4.130 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.028 -0.592 3.501 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.823 0.531 4.099 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.071 0.330 6.525 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.459 -1.754 4.997 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.933 -0.012 8.882 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.310 -2.088 7.358 1.00 0.00 H new ATOM 0 HH TYR A 3 2.367 -1.484 10.066 1.00 0.00 H new ATOM 55 N TRP A 4 -0.189 -2.778 1.791 1.00 0.00 N ATOM 56 CA TRP A 4 -0.256 -3.022 0.361 1.00 0.00 C ATOM 57 C TRP A 4 -1.254 -2.030 -0.241 1.00 0.00 C ATOM 58 O TRP A 4 -0.883 -1.192 -1.062 1.00 0.00 O ATOM 59 CB TRP A 4 -0.614 -4.481 0.070 1.00 0.00 C ATOM 60 CG TRP A 4 0.500 -5.269 -0.622 1.00 0.00 C ATOM 61 CD1 TRP A 4 1.691 -4.819 -1.040 1.00 0.00 C ATOM 62 CD2 TRP A 4 0.478 -6.672 -0.961 1.00 0.00 C ATOM 63 NE1 TRP A 4 2.436 -5.826 -1.621 1.00 0.00 N ATOM 64 CE2 TRP A 4 1.675 -6.988 -1.571 1.00 0.00 C ATOM 65 CE3 TRP A 4 -0.519 -7.641 -0.758 1.00 0.00 C ATOM 66 CZ2 TRP A 4 1.986 -8.274 -2.029 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -0.193 -8.922 -1.221 1.00 0.00 C ATOM 68 CH2 TRP A 4 1.007 -9.256 -1.837 1.00 0.00 C ATOM 0 H TRP A 4 -0.334 -3.604 2.372 1.00 0.00 H new ATOM 0 HA TRP A 4 0.717 -2.863 -0.104 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.867 -4.976 1.007 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.506 -4.508 -0.555 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.026 -3.798 -0.936 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.373 -5.734 -2.014 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.462 -7.416 -0.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 2.930 -8.496 -2.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.925 -9.705 -1.090 1.00 0.00 H new ATOM 0 HH2 TRP A 4 1.184 -10.269 -2.166 1.00 0.00 H new ATOM 79 N LEU A 5 -2.500 -2.158 0.190 1.00 0.00 N ATOM 80 CA LEU A 5 -3.554 -1.284 -0.297 1.00 0.00 C ATOM 81 C LEU A 5 -3.796 -1.561 -1.781 1.00 0.00 C ATOM 82 O LEU A 5 -4.553 -2.465 -2.132 1.00 0.00 O ATOM 83 CB LEU A 5 -3.221 0.178 0.010 1.00 0.00 C ATOM 84 CG LEU A 5 -4.272 1.207 -0.410 1.00 0.00 C ATOM 85 CD1 LEU A 5 -5.010 1.765 0.809 1.00 0.00 C ATOM 86 CD2 LEU A 5 -3.645 2.316 -1.258 1.00 0.00 C ATOM 0 H LEU A 5 -2.804 -2.854 0.871 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.490 -1.490 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.055 0.275 1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.281 0.427 -0.482 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.012 0.705 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.752 2.494 0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.508 0.952 1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.296 2.247 1.477 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.414 3.034 -1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.871 2.822 -0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.203 1.882 -2.155 1.00 0.00 H new ATOM 98 N ALA A 6 -3.139 -0.767 -2.614 1.00 0.00 N ATOM 99 CA ALA A 6 -3.274 -0.915 -4.053 1.00 0.00 C ATOM 100 C ALA A 6 -4.501 -0.135 -4.529 1.00 0.00 C ATOM 101 O ALA A 6 -5.325 -0.662 -5.275 1.00 0.00 O ATOM 102 CB ALA A 6 -3.354 -2.401 -4.408 1.00 0.00 C ATOM 0 H ALA A 6 -2.511 -0.019 -2.319 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.404 -0.504 -4.564 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.455 -2.512 -5.488 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.446 -2.904 -4.075 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.218 -2.847 -3.915 1.00 0.00 H new ATOM 108 N HIS A 7 -4.584 1.108 -4.079 1.00 0.00 N ATOM 109 CA HIS A 7 -5.696 1.966 -4.450 1.00 0.00 C ATOM 110 C HIS A 7 -5.176 3.366 -4.783 1.00 0.00 C ATOM 111 O HIS A 7 -3.991 3.648 -4.613 1.00 0.00 O ATOM 112 CB HIS A 7 -6.764 1.976 -3.354 1.00 0.00 C ATOM 113 CG HIS A 7 -7.341 3.342 -3.070 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.530 3.783 -3.624 1.00 0.00 N ATOM 115 CD2 HIS A 7 -6.880 4.359 -2.286 1.00 0.00 C ATOM 116 CE1 HIS A 7 -8.764 5.012 -3.186 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.741 5.367 -2.358 1.00 0.00 N ATOM 0 H HIS A 7 -3.899 1.542 -3.460 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.179 1.573 -5.345 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.573 1.304 -3.643 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -6.332 1.578 -2.436 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -9.125 3.253 -4.261 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.969 4.346 -1.705 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.616 5.625 -3.441 1.00 0.00 H new ATOM 126 N ALA A 8 -6.088 4.205 -5.251 1.00 0.00 N ATOM 127 CA ALA A 8 -5.736 5.569 -5.610 1.00 0.00 C ATOM 128 C ALA A 8 -4.949 6.206 -4.463 1.00 0.00 C ATOM 129 O ALA A 8 -3.739 6.017 -4.356 1.00 0.00 O ATOM 130 CB ALA A 8 -7.006 6.351 -5.951 1.00 0.00 C ATOM 0 H ALA A 8 -7.070 3.967 -5.390 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.099 5.581 -6.494 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.742 7.374 -6.220 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.513 5.874 -6.790 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.669 6.363 -5.086 1.00 0.00 H new ATOM 136 N LYS A 9 -5.669 6.948 -3.635 1.00 0.00 N ATOM 137 CA LYS A 9 -5.054 7.615 -2.500 1.00 0.00 C ATOM 138 C LYS A 9 -3.722 8.228 -2.935 1.00 0.00 C ATOM 139 O LYS A 9 -2.703 8.043 -2.272 1.00 0.00 O ATOM 140 CB LYS A 9 -4.930 6.653 -1.316 1.00 0.00 C ATOM 141 CG LYS A 9 -4.355 7.364 -0.090 1.00 0.00 C ATOM 142 CD LYS A 9 -5.463 7.745 0.894 1.00 0.00 C ATOM 143 CE LYS A 9 -5.441 6.835 2.124 1.00 0.00 C ATOM 144 NZ LYS A 9 -5.260 7.634 3.356 1.00 0.00 N ATOM 0 H LYS A 9 -6.673 7.102 -3.727 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.684 8.434 -2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.909 6.239 -1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.288 5.815 -1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.632 6.716 0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.818 8.260 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.339 8.783 1.203 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.433 7.673 0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.372 6.271 2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.633 6.109 2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.247 7.001 4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.360 8.153 3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.045 8.310 3.450 1.00 0.00 H new ATOM 158 N ALA A 10 -3.773 8.946 -4.048 1.00 0.00 N ATOM 159 CA ALA A 10 -2.583 9.588 -4.580 1.00 0.00 C ATOM 160 C ALA A 10 -1.603 8.516 -5.061 1.00 0.00 C ATOM 161 O ALA A 10 -0.410 8.583 -4.767 1.00 0.00 O ATOM 162 CB ALA A 10 -1.973 10.498 -3.512 1.00 0.00 C ATOM 0 H ALA A 10 -4.620 9.097 -4.596 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.835 10.214 -5.436 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.080 10.980 -3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.698 11.259 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.705 9.904 -2.638 1.00 0.00 H new ATOM 168 N GLY A 11 -2.142 7.553 -5.793 1.00 0.00 N ATOM 169 CA GLY A 11 -1.330 6.468 -6.318 1.00 0.00 C ATOM 170 C GLY A 11 -0.635 5.706 -5.188 1.00 0.00 C ATOM 171 O GLY A 11 0.453 5.164 -5.377 1.00 0.00 O ATOM 0 H GLY A 11 -3.131 7.501 -6.035 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.957 5.784 -6.891 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.584 6.867 -7.005 1.00 0.00 H new ATOM 175 N TYR A 12 -1.292 5.690 -4.038 1.00 0.00 N ATOM 176 CA TYR A 12 -0.751 5.004 -2.877 1.00 0.00 C ATOM 177 C TYR A 12 -0.375 3.561 -3.219 1.00 0.00 C ATOM 178 O TYR A 12 0.402 2.931 -2.502 1.00 0.00 O ATOM 179 CB TYR A 12 -1.871 4.993 -1.834 1.00 0.00 C ATOM 180 CG TYR A 12 -1.407 4.611 -0.427 1.00 0.00 C ATOM 181 CD1 TYR A 12 -1.044 3.309 -0.149 1.00 0.00 C ATOM 182 CD2 TYR A 12 -1.352 5.569 0.565 1.00 0.00 C ATOM 183 CE1 TYR A 12 -0.607 2.950 1.175 1.00 0.00 C ATOM 184 CE2 TYR A 12 -0.915 5.210 1.890 1.00 0.00 C ATOM 185 CZ TYR A 12 -0.564 3.918 2.129 1.00 0.00 C ATOM 186 OH TYR A 12 -0.152 3.578 3.380 1.00 0.00 O ATOM 0 H TYR A 12 -2.194 6.141 -3.885 1.00 0.00 H new ATOM 0 HA TYR A 12 0.149 5.505 -2.520 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.330 5.981 -1.798 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.644 4.294 -2.153 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.088 2.559 -0.925 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.637 6.588 0.348 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.320 1.935 1.405 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.867 5.950 2.675 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.170 4.370 3.957 1.00 0.00 H new ATOM 196 N ILE A 13 -0.943 3.079 -4.314 1.00 0.00 N ATOM 197 CA ILE A 13 -0.677 1.721 -4.760 1.00 0.00 C ATOM 198 C ILE A 13 0.822 1.437 -4.647 1.00 0.00 C ATOM 199 O ILE A 13 1.642 2.192 -5.167 1.00 0.00 O ATOM 200 CB ILE A 13 -1.241 1.499 -6.164 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.722 0.189 -6.762 1.00 0.00 C ATOM 202 CG2 ILE A 13 -0.949 2.697 -7.069 1.00 0.00 C ATOM 203 CD1 ILE A 13 0.735 0.329 -7.207 1.00 0.00 C ATOM 0 H ILE A 13 -1.587 3.604 -4.906 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.187 1.002 -4.119 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.325 1.411 -6.087 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.806 -0.610 -6.025 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.340 -0.097 -7.613 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.361 2.512 -8.061 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.406 3.592 -6.647 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.129 2.842 -7.145 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.079 -0.616 -7.628 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.811 1.112 -7.962 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.354 0.591 -6.349 1.00 0.00 H new ATOM 215 N VAL A 14 1.135 0.346 -3.963 1.00 0.00 N ATOM 216 CA VAL A 14 2.521 -0.048 -3.776 1.00 0.00 C ATOM 217 C VAL A 14 2.608 -1.574 -3.708 1.00 0.00 C ATOM 218 O VAL A 14 1.689 -2.272 -4.134 1.00 0.00 O ATOM 219 CB VAL A 14 3.096 0.639 -2.536 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.770 -0.153 -1.268 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.605 0.851 -2.677 1.00 0.00 C ATOM 0 H VAL A 14 0.452 -0.277 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 14 3.128 0.275 -4.622 1.00 0.00 H new ATOM 0 HB VAL A 14 2.626 1.619 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.191 0.358 -0.402 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.689 -0.229 -1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.198 -1.153 -1.343 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.989 1.341 -1.782 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.098 -0.113 -2.802 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.805 1.476 -3.547 1.00 0.00 H new ATOM 231 N HIS A 15 3.722 -2.048 -3.169 1.00 0.00 N ATOM 232 CA HIS A 15 3.942 -3.478 -3.040 1.00 0.00 C ATOM 233 C HIS A 15 4.929 -3.745 -1.902 1.00 0.00 C ATOM 234 O HIS A 15 5.965 -4.374 -2.109 1.00 0.00 O ATOM 235 CB HIS A 15 4.394 -4.081 -4.371 1.00 0.00 C ATOM 236 CG HIS A 15 3.779 -3.424 -5.584 1.00 0.00 C ATOM 237 ND1 HIS A 15 4.460 -2.508 -6.367 1.00 0.00 N ATOM 238 CD2 HIS A 15 2.540 -3.559 -6.138 1.00 0.00 C ATOM 239 CE1 HIS A 15 3.657 -2.117 -7.346 1.00 0.00 C ATOM 240 NE2 HIS A 15 2.468 -2.769 -7.202 1.00 0.00 N ATOM 0 H HIS A 15 4.482 -1.466 -2.817 1.00 0.00 H new ATOM 0 HA HIS A 15 3.004 -3.972 -2.784 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.479 -4.007 -4.442 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.146 -5.142 -4.380 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.417 -2.188 -6.216 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.751 -4.200 -5.773 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.901 -1.407 -8.122 1.00 0.00 H new ATOM 249 N TRP A 16 4.572 -3.254 -0.724 1.00 0.00 N ATOM 250 CA TRP A 16 5.413 -3.432 0.447 1.00 0.00 C ATOM 251 C TRP A 16 5.212 -4.859 0.962 1.00 0.00 C ATOM 252 O TRP A 16 4.744 -5.727 0.227 1.00 0.00 O ATOM 253 CB TRP A 16 5.114 -2.367 1.504 1.00 0.00 C ATOM 254 CG TRP A 16 5.227 -0.931 0.990 1.00 0.00 C ATOM 255 CD1 TRP A 16 4.308 0.042 1.051 1.00 0.00 C ATOM 256 CD2 TRP A 16 6.367 -0.341 0.329 1.00 0.00 C ATOM 257 NE1 TRP A 16 4.769 1.211 0.481 1.00 0.00 N ATOM 258 CE2 TRP A 16 6.061 0.971 0.028 1.00 0.00 C ATOM 259 CE3 TRP A 16 7.614 -0.897 -0.003 1.00 0.00 C ATOM 260 CZ2 TRP A 16 6.951 1.836 -0.620 1.00 0.00 C ATOM 261 CZ3 TRP A 16 8.493 -0.020 -0.650 1.00 0.00 C ATOM 262 CH2 TRP A 16 8.201 1.303 -0.960 1.00 0.00 C ATOM 0 H TRP A 16 3.711 -2.733 -0.556 1.00 0.00 H new ATOM 0 HA TRP A 16 6.464 -3.300 0.190 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.107 -2.526 1.890 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.800 -2.498 2.341 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.329 -0.074 1.491 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.256 2.089 0.406 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.874 -1.921 0.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.688 2.859 -0.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.466 -0.398 -0.928 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.935 1.917 -1.461 1.00 0.00 H new ATOM 273 N THR A 17 5.576 -5.056 2.220 1.00 0.00 N ATOM 274 CA THR A 17 5.441 -6.363 2.842 1.00 0.00 C ATOM 275 C THR A 17 5.280 -6.219 4.357 1.00 0.00 C ATOM 276 O THR A 17 5.567 -5.162 4.917 1.00 0.00 O ATOM 277 CB THR A 17 6.651 -7.207 2.436 1.00 0.00 C ATOM 278 OG1 THR A 17 7.759 -6.327 2.604 1.00 0.00 O ATOM 279 CG2 THR A 17 6.660 -7.537 0.942 1.00 0.00 C ATOM 0 H THR A 17 5.964 -4.333 2.826 1.00 0.00 H new ATOM 0 HA THR A 17 4.541 -6.873 2.499 1.00 0.00 H new ATOM 0 HB THR A 17 6.658 -8.132 3.012 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.587 -6.794 2.364 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.539 -8.137 0.707 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.760 -8.097 0.688 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.687 -6.612 0.365 1.00 0.00 H new ATOM 287 N ALA A 18 4.824 -7.297 4.976 1.00 0.00 N ATOM 288 CA ALA A 18 4.622 -7.304 6.415 1.00 0.00 C ATOM 289 C ALA A 18 5.944 -7.640 7.109 1.00 0.00 C ATOM 290 O ALA A 18 5.965 -8.396 8.079 1.00 0.00 O ATOM 291 CB ALA A 18 3.510 -8.293 6.770 1.00 0.00 C ATOM 0 H ALA A 18 4.588 -8.172 4.508 1.00 0.00 H new ATOM 0 HA ALA A 18 4.307 -6.320 6.763 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.359 -8.298 7.849 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.586 -7.994 6.275 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.792 -9.292 6.438 1.00 0.00 H new TER 297 ALA A 18