USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 GLY N :NH3+ -175:sc= -0.0884 (180deg=-0.147) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0439 USER MOD Single : A 13 THR OG1 : rot 6:sc= 0.547 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -130:sc= -0.293 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.819 (180deg=-2.04!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.804 7.829 0.715 1.00 0.00 N ATOM 2 CA GLY A 1 2.885 8.678 -0.020 1.00 0.00 C ATOM 3 C GLY A 1 2.829 8.351 -1.500 1.00 0.00 C ATOM 4 O GLY A 1 1.863 8.695 -2.177 1.00 0.00 O ATOM 0 H1 GLY A 1 3.737 8.042 1.731 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.559 6.831 0.554 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.776 8.004 0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.887 8.578 0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.182 9.719 0.105 1.00 0.00 H new ATOM 8 N LEU A 2 3.862 7.694 -2.012 1.00 0.00 N ATOM 9 CA LEU A 2 3.903 7.339 -3.425 1.00 0.00 C ATOM 10 C LEU A 2 3.269 5.974 -3.660 1.00 0.00 C ATOM 11 O LEU A 2 3.772 4.957 -3.185 1.00 0.00 O ATOM 12 CB LEU A 2 5.341 7.342 -3.950 1.00 0.00 C ATOM 13 CG LEU A 2 5.967 8.726 -4.147 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.005 9.659 -4.867 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.412 9.324 -2.820 1.00 0.00 C ATOM 0 H LEU A 2 4.677 7.398 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 2 3.331 8.090 -3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.964 6.776 -3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.363 6.813 -4.903 1.00 0.00 H new ATOM 0 HG LEU A 2 6.853 8.605 -4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.472 10.635 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.758 9.244 -5.844 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.094 9.767 -4.278 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.852 10.306 -2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.551 9.423 -2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.152 8.671 -2.357 1.00 0.00 H new ATOM 27 N PRO A 3 2.152 5.924 -4.402 1.00 0.00 N ATOM 28 CA PRO A 3 1.455 4.673 -4.699 1.00 0.00 C ATOM 29 C PRO A 3 2.128 3.882 -5.817 1.00 0.00 C ATOM 30 O PRO A 3 1.464 3.297 -6.672 1.00 0.00 O ATOM 31 CB PRO A 3 0.069 5.147 -5.129 1.00 0.00 C ATOM 32 CG PRO A 3 0.302 6.488 -5.737 1.00 0.00 C ATOM 33 CD PRO A 3 1.480 7.088 -5.011 1.00 0.00 C ATOM 0 HA PRO A 3 1.445 3.993 -3.847 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.380 4.460 -5.846 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.610 5.210 -4.279 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.508 6.400 -6.804 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.580 7.120 -5.633 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.142 7.619 -5.695 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.160 7.805 -4.255 1.00 0.00 H new ATOM 41 N THR A 4 3.452 3.868 -5.800 1.00 0.00 N ATOM 42 CA THR A 4 4.234 3.165 -6.802 1.00 0.00 C ATOM 43 C THR A 4 4.398 1.689 -6.450 1.00 0.00 C ATOM 44 O THR A 4 5.338 1.033 -6.894 1.00 0.00 O ATOM 45 CB THR A 4 5.615 3.826 -6.942 1.00 0.00 C ATOM 46 OG1 THR A 4 6.283 3.826 -5.674 1.00 0.00 O ATOM 47 CG2 THR A 4 5.465 5.256 -7.430 1.00 0.00 C ATOM 0 H THR A 4 4.012 4.343 -5.092 1.00 0.00 H new ATOM 0 HA THR A 4 3.700 3.226 -7.750 1.00 0.00 H new ATOM 0 HB THR A 4 6.202 3.260 -7.665 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.163 4.246 -5.768 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.450 5.713 -7.525 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.968 5.259 -8.400 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.869 5.824 -6.715 1.00 0.00 H new ATOM 55 N CYS A 5 3.475 1.178 -5.653 1.00 0.00 N ATOM 56 CA CYS A 5 3.506 -0.215 -5.238 1.00 0.00 C ATOM 57 C CYS A 5 2.742 -1.084 -6.224 1.00 0.00 C ATOM 58 O CYS A 5 3.092 -2.240 -6.448 1.00 0.00 O ATOM 59 CB CYS A 5 2.904 -0.362 -3.843 1.00 0.00 C ATOM 60 SG CYS A 5 3.769 0.596 -2.560 1.00 0.00 S ATOM 0 H CYS A 5 2.690 1.711 -5.278 1.00 0.00 H new ATOM 0 HA CYS A 5 4.545 -0.543 -5.215 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.860 -0.049 -3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.913 -1.416 -3.564 1.00 0.00 H new ATOM 65 N GLY A 6 1.686 -0.518 -6.797 1.00 0.00 N ATOM 66 CA GLY A 6 0.870 -1.254 -7.742 1.00 0.00 C ATOM 67 C GLY A 6 0.108 -2.374 -7.064 1.00 0.00 C ATOM 68 O GLY A 6 -0.060 -3.455 -7.624 1.00 0.00 O ATOM 0 H GLY A 6 1.381 0.440 -6.623 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.167 -0.574 -8.224 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.504 -1.667 -8.527 1.00 0.00 H new ATOM 72 N GLU A 7 -0.352 -2.106 -5.850 1.00 0.00 N ATOM 73 CA GLU A 7 -1.096 -3.087 -5.081 1.00 0.00 C ATOM 74 C GLU A 7 -2.315 -2.435 -4.449 1.00 0.00 C ATOM 75 O GLU A 7 -2.286 -1.253 -4.094 1.00 0.00 O ATOM 76 CB GLU A 7 -0.218 -3.693 -3.987 1.00 0.00 C ATOM 77 CG GLU A 7 -0.699 -5.055 -3.515 1.00 0.00 C ATOM 78 CD GLU A 7 -0.084 -5.474 -2.197 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.141 -5.329 -2.032 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.821 -5.974 -1.331 1.00 0.00 O ATOM 0 H GLU A 7 -0.221 -1.212 -5.377 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.416 -3.881 -5.756 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.802 -3.785 -4.359 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.187 -3.012 -3.137 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.784 -5.036 -3.414 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.462 -5.801 -4.274 1.00 0.00 H new ATOM 87 N THR A 8 -3.378 -3.207 -4.312 1.00 0.00 N ATOM 88 CA THR A 8 -4.607 -2.719 -3.719 1.00 0.00 C ATOM 89 C THR A 8 -4.916 -3.497 -2.444 1.00 0.00 C ATOM 90 O THR A 8 -5.288 -4.669 -2.492 1.00 0.00 O ATOM 91 CB THR A 8 -5.778 -2.856 -4.710 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.385 -2.332 -5.985 1.00 0.00 O ATOM 93 CG2 THR A 8 -7.010 -2.115 -4.215 1.00 0.00 C ATOM 0 H THR A 8 -3.413 -4.183 -4.607 1.00 0.00 H new ATOM 0 HA THR A 8 -4.478 -1.665 -3.475 1.00 0.00 H new ATOM 0 HB THR A 8 -6.030 -3.913 -4.799 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.128 -2.420 -6.618 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.819 -2.231 -4.937 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.320 -2.525 -3.254 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.776 -1.057 -4.099 1.00 0.00 H new ATOM 101 N CYS A 9 -4.757 -2.842 -1.305 1.00 0.00 N ATOM 102 CA CYS A 9 -5.013 -3.473 -0.023 1.00 0.00 C ATOM 103 C CYS A 9 -6.464 -3.309 0.395 1.00 0.00 C ATOM 104 O CYS A 9 -6.753 -2.724 1.435 1.00 0.00 O ATOM 105 CB CYS A 9 -4.090 -2.910 1.061 1.00 0.00 C ATOM 106 SG CYS A 9 -4.088 -1.091 1.210 1.00 0.00 S ATOM 0 H CYS A 9 -4.451 -1.871 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.807 -4.537 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.380 -3.337 2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.072 -3.243 0.858 1.00 0.00 H new ATOM 111 N THR A 10 -7.374 -3.847 -0.404 1.00 0.00 N ATOM 112 CA THR A 10 -8.794 -3.778 -0.100 1.00 0.00 C ATOM 113 C THR A 10 -9.080 -4.411 1.260 1.00 0.00 C ATOM 114 O THR A 10 -9.941 -3.949 2.006 1.00 0.00 O ATOM 115 CB THR A 10 -9.619 -4.487 -1.187 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.911 -5.647 -1.650 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.895 -3.552 -2.355 1.00 0.00 C ATOM 0 H THR A 10 -7.152 -4.338 -1.270 1.00 0.00 H new ATOM 0 HA THR A 10 -9.082 -2.727 -0.071 1.00 0.00 H new ATOM 0 HB THR A 10 -10.574 -4.788 -0.756 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.439 -6.098 -2.341 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.480 -4.077 -3.111 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.452 -2.684 -2.002 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.951 -3.224 -2.790 1.00 0.00 H new ATOM 125 N LEU A 11 -8.332 -5.466 1.566 1.00 0.00 N ATOM 126 CA LEU A 11 -8.468 -6.178 2.831 1.00 0.00 C ATOM 127 C LEU A 11 -7.705 -5.463 3.948 1.00 0.00 C ATOM 128 O LEU A 11 -7.970 -5.682 5.127 1.00 0.00 O ATOM 129 CB LEU A 11 -7.958 -7.614 2.689 1.00 0.00 C ATOM 130 CG LEU A 11 -8.689 -8.465 1.647 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.058 -9.845 1.550 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.168 -8.577 1.991 1.00 0.00 C ATOM 0 H LEU A 11 -7.618 -5.850 0.947 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.526 -6.198 3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.899 -7.583 2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.036 -8.108 3.658 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.598 -7.976 0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.590 -10.437 0.805 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.013 -9.747 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.119 -10.342 2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.671 -9.185 1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.280 -9.044 2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.613 -7.582 2.010 1.00 0.00 H new ATOM 144 N GLY A 12 -6.753 -4.615 3.567 1.00 0.00 N ATOM 145 CA GLY A 12 -5.968 -3.892 4.548 1.00 0.00 C ATOM 146 C GLY A 12 -4.617 -4.535 4.786 1.00 0.00 C ATOM 147 O GLY A 12 -4.151 -4.632 5.919 1.00 0.00 O ATOM 0 H GLY A 12 -6.513 -4.417 2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.826 -2.865 4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.517 -3.846 5.488 1.00 0.00 H new ATOM 151 N THR A 13 -3.988 -4.979 3.708 1.00 0.00 N ATOM 152 CA THR A 13 -2.686 -5.622 3.780 1.00 0.00 C ATOM 153 C THR A 13 -1.963 -5.509 2.444 1.00 0.00 C ATOM 154 O THR A 13 -2.549 -5.784 1.400 1.00 0.00 O ATOM 155 CB THR A 13 -2.827 -7.116 4.150 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.286 -7.246 5.502 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.506 -7.861 3.976 1.00 0.00 C ATOM 0 H THR A 13 -4.364 -4.904 2.763 1.00 0.00 H new ATOM 0 HA THR A 13 -2.109 -5.115 4.554 1.00 0.00 H new ATOM 0 HB THR A 13 -3.557 -7.561 3.474 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.499 -6.360 5.862 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.641 -8.909 4.245 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.183 -7.792 2.937 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.749 -7.415 4.622 1.00 0.00 H new ATOM 165 N CYS A 14 -0.696 -5.119 2.489 1.00 0.00 N ATOM 166 CA CYS A 14 0.107 -5.000 1.285 1.00 0.00 C ATOM 167 C CYS A 14 1.267 -5.976 1.362 1.00 0.00 C ATOM 168 O CYS A 14 2.059 -5.932 2.306 1.00 0.00 O ATOM 169 CB CYS A 14 0.628 -3.574 1.116 1.00 0.00 C ATOM 170 SG CYS A 14 -0.670 -2.299 1.190 1.00 0.00 S ATOM 0 H CYS A 14 -0.204 -4.880 3.350 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.514 -5.234 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.365 -3.373 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.144 -3.498 0.159 1.00 0.00 H new ATOM 175 N TYR A 15 1.361 -6.861 0.385 1.00 0.00 N ATOM 176 CA TYR A 15 2.425 -7.850 0.361 1.00 0.00 C ATOM 177 C TYR A 15 3.719 -7.253 -0.188 1.00 0.00 C ATOM 178 O TYR A 15 4.808 -7.744 0.116 1.00 0.00 O ATOM 179 CB TYR A 15 2.008 -9.102 -0.425 1.00 0.00 C ATOM 180 CG TYR A 15 1.640 -8.856 -1.871 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.613 -8.575 -2.820 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.318 -8.926 -2.286 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.283 -8.362 -4.141 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.024 -8.718 -3.610 1.00 0.00 C ATOM 185 CZ TYR A 15 0.961 -8.435 -4.533 1.00 0.00 C ATOM 186 OH TYR A 15 0.626 -8.227 -5.852 1.00 0.00 O ATOM 0 H TYR A 15 0.714 -6.915 -0.402 1.00 0.00 H new ATOM 0 HA TYR A 15 2.613 -8.159 1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.825 -9.823 -0.391 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.157 -9.561 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.648 -8.522 -2.518 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.455 -9.146 -1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.053 -8.139 -4.865 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.057 -8.777 -3.919 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.344 -8.315 -5.961 1.00 0.00 H new ATOM 196 N VAL A 16 3.599 -6.197 -0.996 1.00 0.00 N ATOM 197 CA VAL A 16 4.775 -5.549 -1.568 1.00 0.00 C ATOM 198 C VAL A 16 5.670 -5.027 -0.446 1.00 0.00 C ATOM 199 O VAL A 16 5.211 -4.335 0.466 1.00 0.00 O ATOM 200 CB VAL A 16 4.409 -4.399 -2.540 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.663 -3.722 -3.073 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.573 -4.919 -3.699 1.00 0.00 C ATOM 0 H VAL A 16 2.709 -5.778 -1.265 1.00 0.00 H new ATOM 0 HA VAL A 16 5.309 -6.298 -2.153 1.00 0.00 H new ATOM 0 HB VAL A 16 3.824 -3.667 -1.984 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.381 -2.918 -3.753 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.235 -3.310 -2.242 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.272 -4.452 -3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.327 -4.095 -4.369 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.138 -5.674 -4.245 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.654 -5.361 -3.315 1.00 0.00 H new ATOM 212 N PRO A 17 6.956 -5.396 -0.489 1.00 0.00 N ATOM 213 CA PRO A 17 7.936 -5.019 0.531 1.00 0.00 C ATOM 214 C PRO A 17 7.998 -3.519 0.817 1.00 0.00 C ATOM 215 O PRO A 17 8.158 -2.702 -0.090 1.00 0.00 O ATOM 216 CB PRO A 17 9.278 -5.512 -0.034 1.00 0.00 C ATOM 217 CG PRO A 17 9.007 -5.935 -1.443 1.00 0.00 C ATOM 218 CD PRO A 17 7.543 -6.251 -1.526 1.00 0.00 C ATOM 0 HA PRO A 17 7.669 -5.460 1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.028 -4.721 -0.002 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.666 -6.343 0.554 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.272 -5.142 -2.142 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.606 -6.806 -1.707 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.137 -6.024 -2.512 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.347 -7.306 -1.336 1.00 0.00 H new ATOM 226 N ASP A 18 7.887 -3.195 2.108 1.00 0.00 N ATOM 227 CA ASP A 18 7.944 -1.821 2.625 1.00 0.00 C ATOM 228 C ASP A 18 6.772 -0.949 2.152 1.00 0.00 C ATOM 229 O ASP A 18 6.756 0.263 2.378 1.00 0.00 O ATOM 230 CB ASP A 18 9.271 -1.151 2.245 1.00 0.00 C ATOM 231 CG ASP A 18 9.571 0.055 3.114 1.00 0.00 C ATOM 232 OD1 ASP A 18 8.974 0.171 4.205 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.388 0.909 2.706 1.00 0.00 O ATOM 0 H ASP A 18 7.752 -3.893 2.839 1.00 0.00 H new ATOM 0 HA ASP A 18 7.869 -1.904 3.709 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.081 -1.874 2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.235 -0.844 1.200 1.00 0.00 H new ATOM 238 N CYS A 19 5.780 -1.544 1.517 1.00 0.00 N ATOM 239 CA CYS A 19 4.640 -0.769 1.058 1.00 0.00 C ATOM 240 C CYS A 19 3.564 -0.686 2.127 1.00 0.00 C ATOM 241 O CYS A 19 3.103 -1.696 2.656 1.00 0.00 O ATOM 242 CB CYS A 19 4.082 -1.333 -0.243 1.00 0.00 C ATOM 243 SG CYS A 19 5.002 -0.773 -1.711 1.00 0.00 S ATOM 0 H CYS A 19 5.738 -2.542 1.310 1.00 0.00 H new ATOM 0 HA CYS A 19 4.986 0.245 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.104 -2.422 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.037 -1.039 -0.342 1.00 0.00 H new ATOM 248 N SER A 20 3.182 0.538 2.448 1.00 0.00 N ATOM 249 CA SER A 20 2.172 0.793 3.457 1.00 0.00 C ATOM 250 C SER A 20 0.785 0.840 2.831 1.00 0.00 C ATOM 251 O SER A 20 0.610 1.364 1.733 1.00 0.00 O ATOM 252 CB SER A 20 2.486 2.115 4.156 1.00 0.00 C ATOM 253 OG SER A 20 3.845 2.155 4.562 1.00 0.00 O ATOM 0 H SER A 20 3.563 1.380 2.017 1.00 0.00 H new ATOM 0 HA SER A 20 2.182 -0.016 4.187 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.277 2.947 3.483 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.838 2.237 5.024 1.00 0.00 H new ATOM 0 HG SER A 20 4.029 3.009 5.006 1.00 0.00 H new ATOM 259 N CYS A 21 -0.198 0.292 3.525 1.00 0.00 N ATOM 260 CA CYS A 21 -1.557 0.285 3.016 1.00 0.00 C ATOM 261 C CYS A 21 -2.193 1.659 3.162 1.00 0.00 C ATOM 262 O CYS A 21 -2.469 2.115 4.271 1.00 0.00 O ATOM 263 CB CYS A 21 -2.410 -0.761 3.738 1.00 0.00 C ATOM 264 SG CYS A 21 -4.160 -0.785 3.218 1.00 0.00 S ATOM 0 H CYS A 21 -0.081 -0.151 4.436 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.512 0.026 1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.978 -1.747 3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.364 -0.574 4.811 1.00 0.00 H new ATOM 269 N SER A 22 -2.446 2.296 2.036 1.00 0.00 N ATOM 270 CA SER A 22 -3.079 3.595 2.009 1.00 0.00 C ATOM 271 C SER A 22 -4.446 3.412 1.376 1.00 0.00 C ATOM 272 O SER A 22 -4.796 4.093 0.411 1.00 0.00 O ATOM 273 CB SER A 22 -2.212 4.565 1.214 1.00 0.00 C ATOM 274 OG SER A 22 -0.928 4.685 1.810 1.00 0.00 O ATOM 0 H SER A 22 -2.217 1.925 1.114 1.00 0.00 H new ATOM 0 HA SER A 22 -3.194 4.012 3.010 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.112 4.215 0.187 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.693 5.542 1.172 1.00 0.00 H new ATOM 0 HG SER A 22 -0.706 5.633 1.920 1.00 0.00 H new ATOM 280 N TRP A 23 -5.149 2.413 1.926 1.00 0.00 N ATOM 281 CA TRP A 23 -6.470 1.958 1.485 1.00 0.00 C ATOM 282 C TRP A 23 -7.226 2.957 0.612 1.00 0.00 C ATOM 283 O TRP A 23 -7.379 4.131 0.957 1.00 0.00 O ATOM 284 CB TRP A 23 -7.336 1.593 2.696 1.00 0.00 C ATOM 285 CG TRP A 23 -8.556 0.808 2.317 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.685 -0.549 2.307 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.799 1.335 1.843 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.943 -0.899 1.877 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.643 0.243 1.582 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.279 2.628 1.623 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.942 0.408 1.104 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.561 2.791 1.148 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.379 1.689 0.893 1.00 0.00 C ATOM 0 H TRP A 23 -4.797 1.880 2.721 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.280 1.085 0.861 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.741 1.014 3.402 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.640 2.506 3.209 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.912 -1.247 2.595 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.298 -1.852 1.791 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.655 3.486 1.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.579 -0.441 0.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.940 3.787 0.970 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.380 1.850 0.521 1.00 0.00 H new ATOM 304 N PRO A 24 -7.716 2.481 -0.543 1.00 0.00 N ATOM 305 CA PRO A 24 -7.549 1.085 -0.967 1.00 0.00 C ATOM 306 C PRO A 24 -6.191 0.762 -1.614 1.00 0.00 C ATOM 307 O PRO A 24 -5.840 -0.404 -1.753 1.00 0.00 O ATOM 308 CB PRO A 24 -8.664 0.920 -1.992 1.00 0.00 C ATOM 309 CG PRO A 24 -8.798 2.268 -2.613 1.00 0.00 C ATOM 310 CD PRO A 24 -8.489 3.265 -1.524 1.00 0.00 C ATOM 0 HA PRO A 24 -7.588 0.412 -0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.412 0.163 -2.735 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.595 0.606 -1.520 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.110 2.381 -3.451 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.804 2.418 -3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.914 4.109 -1.905 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.399 3.672 -1.084 1.00 0.00 H new ATOM 318 N ILE A 25 -5.451 1.774 -2.043 1.00 0.00 N ATOM 319 CA ILE A 25 -4.167 1.543 -2.709 1.00 0.00 C ATOM 320 C ILE A 25 -2.984 1.575 -1.739 1.00 0.00 C ATOM 321 O ILE A 25 -2.980 2.309 -0.765 1.00 0.00 O ATOM 322 CB ILE A 25 -3.930 2.581 -3.826 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.145 2.648 -4.755 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.675 2.243 -4.623 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.962 3.597 -5.916 1.00 0.00 C ATOM 0 H ILE A 25 -5.710 2.756 -1.946 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.226 0.543 -3.138 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.788 3.556 -3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.353 1.650 -5.141 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.017 2.955 -4.178 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.529 2.989 -5.405 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.811 2.240 -3.958 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.787 1.258 -5.077 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.861 3.595 -6.533 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.784 4.604 -5.538 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.109 3.278 -6.516 1.00 0.00 H new ATOM 337 N CYS A 26 -1.964 0.790 -2.029 1.00 0.00 N ATOM 338 CA CYS A 26 -0.772 0.765 -1.191 1.00 0.00 C ATOM 339 C CYS A 26 0.199 1.855 -1.638 1.00 0.00 C ATOM 340 O CYS A 26 0.434 2.030 -2.837 1.00 0.00 O ATOM 341 CB CYS A 26 -0.094 -0.601 -1.248 1.00 0.00 C ATOM 342 SG CYS A 26 -1.169 -1.982 -0.752 1.00 0.00 S ATOM 0 H CYS A 26 -1.933 0.163 -2.833 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.071 0.952 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.261 -0.777 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.784 -0.587 -0.602 1.00 0.00 H new ATOM 347 N MET A 27 0.753 2.591 -0.681 1.00 0.00 N ATOM 348 CA MET A 27 1.684 3.667 -0.990 1.00 0.00 C ATOM 349 C MET A 27 2.944 3.570 -0.138 1.00 0.00 C ATOM 350 O MET A 27 2.894 3.213 1.039 1.00 0.00 O ATOM 351 CB MET A 27 1.040 5.040 -0.756 1.00 0.00 C ATOM 352 CG MET A 27 -0.273 5.249 -1.489 1.00 0.00 C ATOM 353 SD MET A 27 -0.938 6.909 -1.268 1.00 0.00 S ATOM 354 CE MET A 27 -2.481 6.776 -2.165 1.00 0.00 C ATOM 0 H MET A 27 0.573 2.461 0.315 1.00 0.00 H new ATOM 0 HA MET A 27 1.949 3.562 -2.042 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.871 5.171 0.313 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.742 5.815 -1.065 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.125 5.060 -2.552 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.002 4.520 -1.135 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.011 7.727 -2.120 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.276 6.523 -3.205 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.097 5.996 -1.716 1.00 0.00 H new ATOM 364 N LYS A 28 4.064 3.930 -0.734 1.00 0.00 N ATOM 365 CA LYS A 28 5.338 3.936 -0.047 1.00 0.00 C ATOM 366 C LYS A 28 5.763 5.385 0.145 1.00 0.00 C ATOM 367 O LYS A 28 6.176 6.053 -0.803 1.00 0.00 O ATOM 368 CB LYS A 28 6.386 3.145 -0.847 1.00 0.00 C ATOM 369 CG LYS A 28 7.839 3.398 -0.445 1.00 0.00 C ATOM 370 CD LYS A 28 8.257 2.620 0.799 1.00 0.00 C ATOM 371 CE LYS A 28 7.710 3.232 2.081 1.00 0.00 C ATOM 372 NZ LYS A 28 8.289 2.598 3.293 1.00 0.00 N ATOM 0 H LYS A 28 4.115 4.226 -1.709 1.00 0.00 H new ATOM 0 HA LYS A 28 5.248 3.451 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.176 2.081 -0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.271 3.386 -1.904 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.492 3.126 -1.274 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.980 4.464 -0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.908 1.591 0.714 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.345 2.584 0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.925 4.300 2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.625 3.125 2.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.186 3.241 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.790 1.707 3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.298 2.401 3.134 1.00 0.00 H new