USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 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+ -124:sc= -0.0581 (180deg=-1.09) USER MOD Single : A 2 ASN : amide:sc= -5.06! C(o=-5.1!,f=-10!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -5.64! 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 HD1:sc= -8.79! C(o=-8.8!,f=-6.2!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.752 -4.359 10.902 1.00 0.00 N ATOM 2 CA ILE A 1 2.643 -5.146 9.685 1.00 0.00 C ATOM 3 C ILE A 1 2.611 -4.207 8.477 1.00 0.00 C ATOM 4 O ILE A 1 2.417 -3.002 8.628 1.00 0.00 O ATOM 5 CB ILE A 1 1.440 -6.089 9.763 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.621 -7.117 10.881 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.176 -6.753 8.410 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.272 -7.512 11.486 1.00 0.00 C ATOM 0 H1 ILE A 1 3.586 -4.667 11.441 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.850 -3.353 10.657 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.898 -4.493 11.480 1.00 0.00 H new ATOM 0 HA ILE A 1 3.516 -5.789 9.567 1.00 0.00 H new ATOM 0 HB ILE A 1 0.558 -5.498 10.009 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.121 -8.002 10.488 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.265 -6.705 11.658 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.316 -7.418 8.493 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.971 -5.987 7.662 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.052 -7.328 8.110 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.429 -8.244 12.278 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.214 -6.628 11.899 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.361 -7.946 10.712 1.00 0.00 H new ATOM 20 N ASN A 2 2.806 -4.795 7.306 1.00 0.00 N ATOM 21 CA ASN A 2 2.802 -4.027 6.073 1.00 0.00 C ATOM 22 C ASN A 2 1.361 -3.674 5.701 1.00 0.00 C ATOM 23 O ASN A 2 0.478 -4.529 5.744 1.00 0.00 O ATOM 24 CB ASN A 2 3.404 -4.833 4.920 1.00 0.00 C ATOM 25 CG ASN A 2 2.967 -4.265 3.568 1.00 0.00 C ATOM 26 OD1 ASN A 2 2.608 -3.106 3.439 1.00 0.00 O ATOM 27 ND2 ASN A 2 3.019 -5.143 2.570 1.00 0.00 N ATOM 0 H ASN A 2 2.968 -5.795 7.185 1.00 0.00 H new ATOM 0 HA ASN A 2 3.397 -3.128 6.234 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.492 -4.819 4.990 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.093 -5.875 4.999 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.749 -4.861 1.628 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.329 -6.098 2.747 1.00 0.00 H new ATOM 34 N TYR A 3 1.167 -2.412 5.345 1.00 0.00 N ATOM 35 CA TYR A 3 -0.152 -1.936 4.966 1.00 0.00 C ATOM 36 C TYR A 3 -0.231 -1.680 3.459 1.00 0.00 C ATOM 37 O TYR A 3 -0.175 -0.533 3.017 1.00 0.00 O ATOM 38 CB TYR A 3 -0.351 -0.612 5.707 1.00 0.00 C ATOM 39 CG TYR A 3 0.657 -0.371 6.832 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.458 -0.947 8.071 1.00 0.00 C ATOM 41 CD2 TYR A 3 1.765 0.421 6.609 1.00 0.00 C ATOM 42 CE1 TYR A 3 1.407 -0.720 9.131 1.00 0.00 C ATOM 43 CE2 TYR A 3 2.713 0.647 7.668 1.00 0.00 C ATOM 44 CZ TYR A 3 2.488 0.065 8.877 1.00 0.00 C ATOM 45 OH TYR A 3 3.384 0.279 9.878 1.00 0.00 O ATOM 0 H TYR A 3 1.902 -1.705 5.311 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.913 -2.675 5.217 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.283 0.207 4.991 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.358 -0.589 6.124 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.409 -1.567 8.245 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.921 0.871 5.640 1.00 0.00 H new ATOM 0 HE1 TYR A 3 1.263 -1.163 10.105 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.584 1.265 7.507 1.00 0.00 H new ATOM 0 HH TYR A 3 4.105 0.857 9.553 1.00 0.00 H new ATOM 55 N TRP A 4 -0.359 -2.767 2.713 1.00 0.00 N ATOM 56 CA TRP A 4 -0.446 -2.675 1.265 1.00 0.00 C ATOM 57 C TRP A 4 -1.341 -1.483 0.920 1.00 0.00 C ATOM 58 O TRP A 4 -0.849 -0.422 0.538 1.00 0.00 O ATOM 59 CB TRP A 4 -0.943 -3.990 0.661 1.00 0.00 C ATOM 60 CG TRP A 4 -0.378 -4.288 -0.730 1.00 0.00 C ATOM 61 CD1 TRP A 4 0.319 -3.470 -1.530 1.00 0.00 C ATOM 62 CD2 TRP A 4 -0.493 -5.530 -1.456 1.00 0.00 C ATOM 63 NE1 TRP A 4 0.661 -4.091 -2.714 1.00 0.00 N ATOM 64 CE2 TRP A 4 0.152 -5.384 -2.667 1.00 0.00 C ATOM 65 CE3 TRP A 4 -1.120 -6.737 -1.100 1.00 0.00 C ATOM 66 CZ2 TRP A 4 0.231 -6.405 -3.621 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -1.032 -7.748 -2.065 1.00 0.00 C ATOM 68 CH2 TRP A 4 -0.386 -7.617 -3.289 1.00 0.00 C ATOM 0 H TRP A 4 -0.405 -3.716 3.084 1.00 0.00 H new ATOM 0 HA TRP A 4 0.539 -2.508 0.829 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.681 -4.808 1.332 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.031 -3.963 0.602 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.580 -2.452 -1.280 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.190 -3.678 -3.482 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.629 -6.874 -0.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.741 -6.265 -4.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.499 -8.696 -1.843 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.360 -8.446 -3.980 1.00 0.00 H new ATOM 79 N LEU A 5 -2.640 -1.697 1.068 1.00 0.00 N ATOM 80 CA LEU A 5 -3.608 -0.653 0.777 1.00 0.00 C ATOM 81 C LEU A 5 -3.505 -0.265 -0.699 1.00 0.00 C ATOM 82 O LEU A 5 -4.085 0.733 -1.125 1.00 0.00 O ATOM 83 CB LEU A 5 -3.431 0.525 1.736 1.00 0.00 C ATOM 84 CG LEU A 5 -4.061 1.849 1.297 1.00 0.00 C ATOM 85 CD1 LEU A 5 -3.176 2.565 0.275 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.482 1.632 0.773 1.00 0.00 C ATOM 0 H LEU A 5 -3.045 -2.578 1.386 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.622 -1.018 0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.853 0.248 2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.364 0.686 1.889 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.135 2.498 2.169 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.647 3.503 -0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.202 2.772 0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.048 1.931 -0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.907 2.588 0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.455 0.957 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.097 1.196 1.560 1.00 0.00 H new ATOM 98 N ALA A 6 -2.762 -1.074 -1.440 1.00 0.00 N ATOM 99 CA ALA A 6 -2.575 -0.828 -2.860 1.00 0.00 C ATOM 100 C ALA A 6 -3.888 -0.325 -3.463 1.00 0.00 C ATOM 101 O ALA A 6 -4.772 -1.118 -3.785 1.00 0.00 O ATOM 102 CB ALA A 6 -2.073 -2.104 -3.538 1.00 0.00 C ATOM 0 H ALA A 6 -2.282 -1.901 -1.084 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.822 -0.057 -3.020 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.933 -1.919 -4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.124 -2.403 -3.094 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.804 -2.901 -3.401 1.00 0.00 H new ATOM 108 N HIS A 7 -3.975 0.990 -3.599 1.00 0.00 N ATOM 109 CA HIS A 7 -5.165 1.608 -4.157 1.00 0.00 C ATOM 110 C HIS A 7 -4.837 3.030 -4.618 1.00 0.00 C ATOM 111 O HIS A 7 -3.721 3.508 -4.422 1.00 0.00 O ATOM 112 CB HIS A 7 -6.322 1.561 -3.157 1.00 0.00 C ATOM 113 CG HIS A 7 -7.006 2.891 -2.947 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.246 3.190 -3.486 1.00 0.00 N ATOM 115 CD2 HIS A 7 -6.612 3.996 -2.251 1.00 0.00 C ATOM 116 CE1 HIS A 7 -8.572 4.422 -3.125 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.559 4.920 -2.360 1.00 0.00 N ATOM 0 H HIS A 7 -3.240 1.645 -3.332 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.494 1.047 -5.031 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.059 0.836 -3.503 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.946 1.202 -2.199 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -8.812 2.568 -4.063 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.687 4.101 -1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.481 4.941 -3.390 1.00 0.00 H new ATOM 126 N ALA A 8 -5.830 3.666 -5.223 1.00 0.00 N ATOM 127 CA ALA A 8 -5.661 5.023 -5.713 1.00 0.00 C ATOM 128 C ALA A 8 -4.900 5.846 -4.672 1.00 0.00 C ATOM 129 O ALA A 8 -3.670 5.871 -4.674 1.00 0.00 O ATOM 130 CB ALA A 8 -7.031 5.621 -6.041 1.00 0.00 C ATOM 0 H ALA A 8 -6.754 3.266 -5.385 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.074 5.029 -6.631 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.905 6.639 -6.409 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.518 5.017 -6.806 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.647 5.634 -5.142 1.00 0.00 H new ATOM 136 N LYS A 9 -5.663 6.499 -3.807 1.00 0.00 N ATOM 137 CA LYS A 9 -5.075 7.320 -2.763 1.00 0.00 C ATOM 138 C LYS A 9 -3.814 7.998 -3.302 1.00 0.00 C ATOM 139 O LYS A 9 -2.762 7.957 -2.665 1.00 0.00 O ATOM 140 CB LYS A 9 -4.835 6.491 -1.500 1.00 0.00 C ATOM 141 CG LYS A 9 -4.248 7.353 -0.381 1.00 0.00 C ATOM 142 CD LYS A 9 -5.294 7.637 0.699 1.00 0.00 C ATOM 143 CE LYS A 9 -5.945 9.005 0.486 1.00 0.00 C ATOM 144 NZ LYS A 9 -7.072 9.195 1.426 1.00 0.00 N ATOM 0 H LYS A 9 -6.683 6.476 -3.808 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.763 8.113 -2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.774 6.048 -1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.156 5.668 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.391 6.846 0.062 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.883 8.293 -0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.058 6.860 0.683 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.825 7.603 1.682 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.206 9.793 0.632 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.302 9.089 -0.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.502 10.128 1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.784 8.454 1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.722 9.136 2.404 1.00 0.00 H new ATOM 158 N ALA A 10 -3.961 8.606 -4.470 1.00 0.00 N ATOM 159 CA ALA A 10 -2.846 9.292 -5.102 1.00 0.00 C ATOM 160 C ALA A 10 -1.826 8.259 -5.586 1.00 0.00 C ATOM 161 O ALA A 10 -0.646 8.341 -5.247 1.00 0.00 O ATOM 162 CB ALA A 10 -2.240 10.294 -4.119 1.00 0.00 C ATOM 0 H ALA A 10 -4.835 8.638 -4.995 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.184 9.854 -5.973 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.404 10.808 -4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.997 11.023 -3.829 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.886 9.766 -3.233 1.00 0.00 H new ATOM 168 N GLY A 11 -2.317 7.311 -6.370 1.00 0.00 N ATOM 169 CA GLY A 11 -1.463 6.264 -6.904 1.00 0.00 C ATOM 170 C GLY A 11 -0.626 5.621 -5.796 1.00 0.00 C ATOM 171 O GLY A 11 0.540 5.291 -6.006 1.00 0.00 O ATOM 0 H GLY A 11 -3.296 7.246 -6.648 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.074 5.504 -7.391 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.805 6.680 -7.667 1.00 0.00 H new ATOM 175 N TYR A 12 -1.254 5.463 -4.640 1.00 0.00 N ATOM 176 CA TYR A 12 -0.582 4.866 -3.499 1.00 0.00 C ATOM 177 C TYR A 12 -0.245 3.398 -3.768 1.00 0.00 C ATOM 178 O TYR A 12 0.491 2.776 -3.003 1.00 0.00 O ATOM 179 CB TYR A 12 -1.574 4.944 -2.337 1.00 0.00 C ATOM 180 CG TYR A 12 -0.964 4.610 -0.974 1.00 0.00 C ATOM 181 CD1 TYR A 12 -0.696 3.297 -0.642 1.00 0.00 C ATOM 182 CD2 TYR A 12 -0.683 5.620 -0.078 1.00 0.00 C ATOM 183 CE1 TYR A 12 -0.121 2.983 0.641 1.00 0.00 C ATOM 184 CE2 TYR A 12 -0.108 5.306 1.205 1.00 0.00 C ATOM 185 CZ TYR A 12 0.144 4.002 1.501 1.00 0.00 C ATOM 186 OH TYR A 12 0.686 3.705 2.712 1.00 0.00 O ATOM 0 H TYR A 12 -2.221 5.738 -4.469 1.00 0.00 H new ATOM 0 HA TYR A 12 0.352 5.387 -3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.995 5.949 -2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.400 4.260 -2.531 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.917 2.506 -1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.894 6.647 -0.338 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.095 1.961 0.914 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.118 6.087 1.915 1.00 0.00 H new ATOM 0 HH TYR A 12 0.822 4.531 3.221 1.00 0.00 H new ATOM 196 N ILE A 13 -0.798 2.887 -4.858 1.00 0.00 N ATOM 197 CA ILE A 13 -0.565 1.504 -5.237 1.00 0.00 C ATOM 198 C ILE A 13 0.903 1.152 -4.989 1.00 0.00 C ATOM 199 O ILE A 13 1.771 1.490 -5.793 1.00 0.00 O ATOM 200 CB ILE A 13 -1.020 1.259 -6.677 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.355 0.010 -7.258 1.00 0.00 C ATOM 202 CG2 ILE A 13 -0.778 2.495 -7.547 1.00 0.00 C ATOM 203 CD1 ILE A 13 -0.788 -1.245 -6.499 1.00 0.00 C ATOM 0 H ILE A 13 -1.407 3.406 -5.491 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.163 0.834 -4.619 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.095 1.077 -6.669 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.617 -0.089 -8.311 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.729 0.114 -7.208 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.110 2.294 -8.565 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.337 3.339 -7.143 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.286 2.733 -7.553 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.301 -2.118 -6.932 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.503 -1.153 -5.451 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.870 -1.359 -6.572 1.00 0.00 H new ATOM 215 N VAL A 14 1.137 0.478 -3.873 1.00 0.00 N ATOM 216 CA VAL A 14 2.485 0.077 -3.508 1.00 0.00 C ATOM 217 C VAL A 14 2.561 -1.451 -3.457 1.00 0.00 C ATOM 218 O VAL A 14 1.646 -2.137 -3.908 1.00 0.00 O ATOM 219 CB VAL A 14 2.890 0.740 -2.191 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.408 -0.080 -0.992 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.403 0.962 -2.131 1.00 0.00 C ATOM 0 H VAL A 14 0.415 0.199 -3.209 1.00 0.00 H new ATOM 0 HA VAL A 14 3.200 0.414 -4.258 1.00 0.00 H new ATOM 0 HB VAL A 14 2.406 1.716 -2.145 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.710 0.414 -0.068 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.322 -0.163 -1.021 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.849 -1.076 -1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.664 1.435 -1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.915 0.003 -2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.709 1.607 -2.955 1.00 0.00 H new ATOM 231 N HIS A 15 3.662 -1.938 -2.903 1.00 0.00 N ATOM 232 CA HIS A 15 3.870 -3.371 -2.786 1.00 0.00 C ATOM 233 C HIS A 15 4.952 -3.650 -1.741 1.00 0.00 C ATOM 234 O HIS A 15 5.968 -4.273 -2.045 1.00 0.00 O ATOM 235 CB HIS A 15 4.190 -3.986 -4.150 1.00 0.00 C ATOM 236 CG HIS A 15 3.411 -3.382 -5.294 1.00 0.00 C ATOM 237 ND1 HIS A 15 2.383 -4.049 -5.936 1.00 0.00 N ATOM 238 CD2 HIS A 15 3.522 -2.167 -5.904 1.00 0.00 C ATOM 239 CE1 HIS A 15 1.903 -3.262 -6.888 1.00 0.00 C ATOM 240 NE2 HIS A 15 2.611 -2.096 -6.866 1.00 0.00 N ATOM 0 H HIS A 15 4.419 -1.365 -2.530 1.00 0.00 H new ATOM 0 HA HIS A 15 2.952 -3.848 -2.443 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.256 -3.870 -4.348 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.987 -5.056 -4.111 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.231 -1.394 -5.647 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.094 -3.501 -7.562 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.464 -1.300 -7.487 1.00 0.00 H new ATOM 249 N TRP A 16 4.697 -3.173 -0.531 1.00 0.00 N ATOM 250 CA TRP A 16 5.637 -3.363 0.560 1.00 0.00 C ATOM 251 C TRP A 16 5.647 -4.850 0.923 1.00 0.00 C ATOM 252 O TRP A 16 5.249 -5.691 0.119 1.00 0.00 O ATOM 253 CB TRP A 16 5.290 -2.461 1.746 1.00 0.00 C ATOM 254 CG TRP A 16 5.141 -0.983 1.380 1.00 0.00 C ATOM 255 CD1 TRP A 16 4.096 -0.176 1.614 1.00 0.00 C ATOM 256 CD2 TRP A 16 6.115 -0.162 0.702 1.00 0.00 C ATOM 257 NE1 TRP A 16 4.325 1.099 1.138 1.00 0.00 N ATOM 258 CE2 TRP A 16 5.592 1.107 0.566 1.00 0.00 C ATOM 259 CE3 TRP A 16 7.396 -0.482 0.219 1.00 0.00 C ATOM 260 CZ2 TRP A 16 6.281 2.158 -0.052 1.00 0.00 C ATOM 261 CZ3 TRP A 16 8.072 0.579 -0.396 1.00 0.00 C ATOM 262 CH2 TRP A 16 7.559 1.862 -0.541 1.00 0.00 C ATOM 0 H TRP A 16 3.854 -2.656 -0.283 1.00 0.00 H new ATOM 0 HA TRP A 16 6.643 -3.072 0.257 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.360 -2.809 2.194 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.066 -2.561 2.505 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.189 -0.485 2.112 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.683 1.890 1.195 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.825 -1.469 0.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.850 3.144 -0.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.061 0.387 -0.785 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.144 2.628 -1.029 1.00 0.00 H new ATOM 273 N THR A 17 6.106 -5.128 2.135 1.00 0.00 N ATOM 274 CA THR A 17 6.172 -6.498 2.613 1.00 0.00 C ATOM 275 C THR A 17 5.973 -6.543 4.130 1.00 0.00 C ATOM 276 O THR A 17 6.498 -5.698 4.854 1.00 0.00 O ATOM 277 CB THR A 17 7.505 -7.094 2.158 1.00 0.00 C ATOM 278 OG1 THR A 17 8.470 -6.115 2.536 1.00 0.00 O ATOM 279 CG2 THR A 17 7.625 -7.165 0.634 1.00 0.00 C ATOM 0 H THR A 17 6.435 -4.428 2.799 1.00 0.00 H new ATOM 0 HA THR A 17 5.369 -7.103 2.192 1.00 0.00 H new ATOM 0 HB THR A 17 7.618 -8.093 2.578 1.00 0.00 H new ATOM 0 HG1 THR A 17 9.365 -6.422 2.279 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.589 -7.595 0.365 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.825 -7.789 0.235 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.546 -6.162 0.216 1.00 0.00 H new ATOM 287 N ALA A 18 5.213 -7.537 4.565 1.00 0.00 N ATOM 288 CA ALA A 18 4.938 -7.704 5.982 1.00 0.00 C ATOM 289 C ALA A 18 6.207 -7.400 6.782 1.00 0.00 C ATOM 290 O ALA A 18 6.131 -6.928 7.916 1.00 0.00 O ATOM 291 CB ALA A 18 4.412 -9.118 6.238 1.00 0.00 C ATOM 0 H ALA A 18 4.779 -8.235 3.961 1.00 0.00 H new ATOM 0 HA ALA A 18 4.167 -7.006 6.308 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.206 -9.243 7.301 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.495 -9.273 5.670 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.160 -9.847 5.926 1.00 0.00 H new TER 297 ALA A 18