USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 hydrogens (3 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 NoAdj-H: A 26 HIS HD1 : A 26 HIS ND1 : A 31 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0353 K(o=-0.035,f=-0.96) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 CYS SG : rot 134:sc= 1.86 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.746 8.013 -6.302 1.00 4.07 C HETATM 2 O ACE A 0 9.313 7.739 -5.177 1.00 4.50 O HETATM 3 CH3 ACE A 0 11.237 7.911 -6.586 1.00 4.78 C HETATM 0 H1 ACE A 0 11.407 7.189 -7.385 1.00 4.78 H new HETATM 0 H2 ACE A 0 11.617 8.886 -6.891 1.00 4.78 H new HETATM 0 H3 ACE A 0 11.757 7.584 -5.686 1.00 4.78 H new ATOM 7 N MET A 1 8.968 8.507 -7.269 1.00 3.50 N ATOM 8 CA MET A 1 7.516 8.551 -7.144 1.00 2.94 C ATOM 9 C MET A 1 6.974 7.145 -6.893 1.00 2.46 C ATOM 10 O MET A 1 7.534 6.144 -7.350 1.00 3.05 O ATOM 11 CB MET A 1 6.855 9.243 -8.348 1.00 2.96 C ATOM 12 CG MET A 1 6.995 8.526 -9.699 1.00 3.68 C ATOM 13 SD MET A 1 5.896 7.113 -10.000 1.00 4.75 S ATOM 14 CE MET A 1 6.391 6.724 -11.698 1.00 5.69 C ATOM 0 H MET A 1 9.325 8.882 -8.148 1.00 3.50 H new ATOM 0 HA MET A 1 7.257 9.164 -6.281 1.00 2.94 H new ATOM 0 HB2 MET A 1 5.794 9.366 -8.133 1.00 2.96 H new ATOM 0 HB3 MET A 1 7.279 10.243 -8.444 1.00 2.96 H new ATOM 0 HG2 MET A 1 6.830 9.258 -10.490 1.00 3.68 H new ATOM 0 HG3 MET A 1 8.024 8.181 -9.794 1.00 3.68 H new ATOM 0 HE1 MET A 1 5.816 5.871 -12.058 1.00 5.69 H new ATOM 0 HE2 MET A 1 6.202 7.586 -12.338 1.00 5.69 H new ATOM 0 HE3 MET A 1 7.453 6.481 -11.721 1.00 5.69 H new ATOM 24 N ASN A 2 5.894 7.078 -6.124 1.00 1.63 N ATOM 25 CA ASN A 2 5.279 5.847 -5.649 1.00 1.30 C ATOM 26 C ASN A 2 3.776 6.091 -5.498 1.00 0.93 C ATOM 27 O ASN A 2 3.353 7.253 -5.467 1.00 1.06 O ATOM 28 CB ASN A 2 5.895 5.447 -4.296 1.00 1.52 C ATOM 29 CG ASN A 2 7.038 4.458 -4.458 1.00 2.07 C ATOM 30 OD1 ASN A 2 6.827 3.249 -4.479 1.00 2.51 O ATOM 31 ND2 ASN A 2 8.262 4.941 -4.595 1.00 2.38 N ATOM 0 H ASN A 2 5.404 7.913 -5.802 1.00 1.63 H new ATOM 0 HA ASN A 2 5.453 5.037 -6.357 1.00 1.30 H new ATOM 0 HB2 ASN A 2 6.258 6.339 -3.785 1.00 1.52 H new ATOM 0 HB3 ASN A 2 5.124 5.009 -3.663 1.00 1.52 H new ATOM 0 HD21 ASN A 2 9.050 4.306 -4.721 1.00 2.38 H new ATOM 0 HD22 ASN A 2 8.418 5.949 -4.575 1.00 2.38 H new ATOM 38 N PRO A 3 2.950 5.039 -5.418 1.00 0.73 N ATOM 39 CA PRO A 3 1.528 5.165 -5.128 1.00 0.64 C ATOM 40 C PRO A 3 1.309 5.583 -3.674 1.00 0.54 C ATOM 41 O PRO A 3 2.229 5.504 -2.856 1.00 0.56 O ATOM 42 CB PRO A 3 0.952 3.774 -5.389 1.00 0.92 C ATOM 43 CG PRO A 3 2.125 2.832 -5.129 1.00 1.09 C ATOM 44 CD PRO A 3 3.316 3.647 -5.610 1.00 0.95 C ATOM 0 HA PRO A 3 1.047 5.928 -5.741 1.00 0.64 H new ATOM 0 HB2 PRO A 3 0.113 3.559 -4.727 1.00 0.92 H new ATOM 0 HB3 PRO A 3 0.584 3.680 -6.411 1.00 0.92 H new ATOM 0 HG2 PRO A 3 2.211 2.573 -4.074 1.00 1.09 H new ATOM 0 HG3 PRO A 3 2.024 1.897 -5.680 1.00 1.09 H new ATOM 0 HD2 PRO A 3 4.214 3.398 -5.044 1.00 0.95 H new ATOM 0 HD3 PRO A 3 3.532 3.441 -6.658 1.00 0.95 H new ATOM 52 N ASN A 4 0.077 5.960 -3.333 1.00 0.62 N ATOM 53 CA ASN A 4 -0.356 6.101 -1.946 1.00 0.52 C ATOM 54 C ASN A 4 -1.072 4.826 -1.508 1.00 0.47 C ATOM 55 O ASN A 4 -1.652 4.112 -2.327 1.00 0.63 O ATOM 56 CB ASN A 4 -1.246 7.338 -1.751 1.00 0.74 C ATOM 57 CG ASN A 4 -0.475 8.644 -1.888 1.00 0.90 C ATOM 58 OD1 ASN A 4 0.051 9.177 -0.915 1.00 1.44 O ATOM 59 ND2 ASN A 4 -0.368 9.184 -3.089 1.00 1.28 N ATOM 0 H ASN A 4 -0.650 6.177 -4.015 1.00 0.62 H new ATOM 0 HA ASN A 4 0.523 6.249 -1.319 1.00 0.52 H new ATOM 0 HB2 ASN A 4 -2.053 7.319 -2.483 1.00 0.74 H new ATOM 0 HB3 ASN A 4 -1.709 7.296 -0.765 1.00 0.74 H new ATOM 0 HD21 ASN A 4 0.155 10.051 -3.214 1.00 1.28 H new ATOM 0 HD22 ASN A 4 -0.808 8.734 -3.892 1.00 1.28 H new ATOM 66 N CYS A 5 -1.043 4.566 -0.202 1.00 0.40 N ATOM 67 CA CYS A 5 -1.791 3.535 0.488 1.00 0.40 C ATOM 68 C CYS A 5 -3.262 3.828 0.223 1.00 0.47 C ATOM 69 O CYS A 5 -3.737 4.920 0.554 1.00 0.54 O ATOM 70 CB CYS A 5 -1.430 3.660 1.975 1.00 0.40 C ATOM 71 SG CYS A 5 -2.012 2.323 3.075 1.00 0.45 S ATOM 0 H CYS A 5 -0.458 5.107 0.435 1.00 0.40 H new ATOM 0 HA CYS A 5 -1.570 2.519 0.160 1.00 0.40 H new ATOM 0 HB2 CYS A 5 -0.345 3.721 2.058 1.00 0.40 H new ATOM 0 HB3 CYS A 5 -1.831 4.604 2.345 1.00 0.40 H new ATOM 76 N ALA A 6 -3.986 2.865 -0.343 1.00 0.65 N ATOM 77 CA ALA A 6 -5.427 2.963 -0.546 1.00 0.84 C ATOM 78 C ALA A 6 -6.212 3.037 0.779 1.00 0.69 C ATOM 79 O ALA A 6 -7.436 3.198 0.752 1.00 0.84 O ATOM 80 CB ALA A 6 -5.887 1.795 -1.427 1.00 1.14 C ATOM 0 H ALA A 6 -3.585 1.988 -0.676 1.00 0.65 H new ATOM 0 HA ALA A 6 -5.642 3.902 -1.056 1.00 0.84 H new ATOM 0 HB1 ALA A 6 -6.964 1.860 -1.584 1.00 1.14 H new ATOM 0 HB2 ALA A 6 -5.376 1.842 -2.389 1.00 1.14 H new ATOM 0 HB3 ALA A 6 -5.648 0.852 -0.935 1.00 1.14 H new ATOM 86 N ARG A 7 -5.548 2.949 1.943 1.00 0.50 N ATOM 87 CA ARG A 7 -6.173 3.032 3.260 1.00 0.44 C ATOM 88 C ARG A 7 -5.690 4.249 4.040 1.00 0.53 C ATOM 89 O ARG A 7 -6.550 5.030 4.457 1.00 0.83 O ATOM 90 CB ARG A 7 -5.946 1.720 4.018 1.00 0.46 C ATOM 91 CG ARG A 7 -6.357 1.741 5.496 1.00 1.04 C ATOM 92 CD ARG A 7 -7.857 1.993 5.659 1.00 1.82 C ATOM 93 NE ARG A 7 -8.260 1.913 7.067 1.00 2.37 N ATOM 94 CZ ARG A 7 -8.863 0.892 7.677 1.00 2.97 C ATOM 95 NH1 ARG A 7 -9.073 -0.260 7.048 1.00 3.56 N ATOM 96 NH2 ARG A 7 -9.256 1.050 8.932 1.00 4.05 N ATOM 0 H ARG A 7 -4.538 2.815 1.988 1.00 0.50 H new ATOM 0 HA ARG A 7 -7.247 3.170 3.134 1.00 0.44 H new ATOM 0 HB2 ARG A 7 -6.500 0.927 3.515 1.00 0.46 H new ATOM 0 HB3 ARG A 7 -4.889 1.460 3.955 1.00 0.46 H new ATOM 0 HG2 ARG A 7 -6.094 0.791 5.961 1.00 1.04 H new ATOM 0 HG3 ARG A 7 -5.798 2.517 6.019 1.00 1.04 H new ATOM 0 HD2 ARG A 7 -8.108 2.976 5.262 1.00 1.82 H new ATOM 0 HD3 ARG A 7 -8.416 1.261 5.076 1.00 1.82 H new ATOM 0 HE ARG A 7 -8.056 2.729 7.644 1.00 2.37 H new ATOM 0 HH11 ARG A 7 -8.771 -0.375 6.081 1.00 3.56 H new ATOM 0 HH12 ARG A 7 -9.536 -1.029 7.533 1.00 3.56 H new ATOM 0 HH21 ARG A 7 -9.095 1.937 9.409 1.00 4.05 H new ATOM 0 HH22 ARG A 7 -9.720 0.285 9.421 1.00 4.05 H new ATOM 110 N CYS A 8 -4.389 4.398 4.324 1.00 0.42 N ATOM 111 CA CYS A 8 -3.951 5.441 5.254 1.00 0.47 C ATOM 112 C CYS A 8 -3.770 6.793 4.546 1.00 0.54 C ATOM 113 O CYS A 8 -3.834 7.847 5.187 1.00 0.83 O ATOM 114 CB CYS A 8 -2.673 4.994 5.972 1.00 0.45 C ATOM 115 SG CYS A 8 -1.279 5.004 4.818 1.00 0.44 S ATOM 0 H CYS A 8 -3.641 3.825 3.934 1.00 0.42 H new ATOM 0 HA CYS A 8 -4.730 5.589 6.002 1.00 0.47 H new ATOM 0 HB2 CYS A 8 -2.466 5.658 6.811 1.00 0.45 H new ATOM 0 HB3 CYS A 8 -2.808 3.994 6.383 1.00 0.45 H new ATOM 120 N GLY A 9 -3.552 6.773 3.231 1.00 0.51 N ATOM 121 CA GLY A 9 -3.310 7.961 2.438 1.00 0.60 C ATOM 122 C GLY A 9 -1.855 8.434 2.452 1.00 0.51 C ATOM 123 O GLY A 9 -1.608 9.515 1.916 1.00 0.64 O ATOM 0 H GLY A 9 -3.540 5.912 2.685 1.00 0.51 H new ATOM 0 HA2 GLY A 9 -3.607 7.764 1.408 1.00 0.60 H new ATOM 0 HA3 GLY A 9 -3.946 8.766 2.805 1.00 0.60 H new ATOM 127 N LYS A 10 -0.882 7.660 2.955 1.00 0.40 N ATOM 128 CA LYS A 10 0.525 8.038 2.826 1.00 0.43 C ATOM 129 C LYS A 10 1.101 7.398 1.577 1.00 0.43 C ATOM 130 O LYS A 10 0.656 6.318 1.183 1.00 0.40 O ATOM 131 CB LYS A 10 1.369 7.455 3.963 1.00 0.56 C ATOM 132 CG LYS A 10 0.958 7.795 5.391 1.00 0.89 C ATOM 133 CD LYS A 10 2.094 7.519 6.388 1.00 1.49 C ATOM 134 CE LYS A 10 2.686 6.117 6.184 1.00 3.74 C ATOM 135 NZ LYS A 10 3.727 5.804 7.175 1.00 4.90 N ATOM 0 H LYS A 10 -1.044 6.782 3.447 1.00 0.40 H new ATOM 0 HA LYS A 10 0.557 9.128 2.818 1.00 0.43 H new ATOM 0 HB2 LYS A 10 1.366 6.370 3.862 1.00 0.56 H new ATOM 0 HB3 LYS A 10 2.398 7.786 3.822 1.00 0.56 H new ATOM 0 HG2 LYS A 10 0.671 8.845 5.447 1.00 0.89 H new ATOM 0 HG3 LYS A 10 0.081 7.210 5.667 1.00 0.89 H new ATOM 0 HD2 LYS A 10 2.877 8.268 6.267 1.00 1.49 H new ATOM 0 HD3 LYS A 10 1.718 7.613 7.407 1.00 1.49 H new ATOM 0 HE2 LYS A 10 1.890 5.375 6.249 1.00 3.74 H new ATOM 0 HE3 LYS A 10 3.108 6.045 5.181 1.00 3.74 H new ATOM 0 HZ1 LYS A 10 4.098 4.848 6.999 1.00 4.90 H new ATOM 0 HZ2 LYS A 10 4.500 6.495 7.097 1.00 4.90 H new ATOM 0 HZ3 LYS A 10 3.320 5.847 8.131 1.00 4.90 H new ATOM 149 N ILE A 11 2.142 8.007 1.005 1.00 0.53 N ATOM 150 CA ILE A 11 2.918 7.358 -0.042 1.00 0.50 C ATOM 151 C ILE A 11 3.455 6.009 0.470 1.00 0.52 C ATOM 152 O ILE A 11 3.736 5.843 1.668 1.00 0.65 O ATOM 153 CB ILE A 11 3.975 8.321 -0.634 1.00 0.67 C ATOM 154 CG1 ILE A 11 4.211 8.002 -2.125 1.00 0.79 C ATOM 155 CG2 ILE A 11 5.285 8.313 0.162 1.00 0.83 C ATOM 156 CD1 ILE A 11 5.154 8.978 -2.839 1.00 1.30 C ATOM 0 H ILE A 11 2.462 8.944 1.251 1.00 0.53 H new ATOM 0 HA ILE A 11 2.283 7.114 -0.894 1.00 0.50 H new ATOM 0 HB ILE A 11 3.581 9.334 -0.556 1.00 0.67 H new ATOM 0 HG12 ILE A 11 4.619 6.995 -2.209 1.00 0.79 H new ATOM 0 HG13 ILE A 11 3.251 8.001 -2.640 1.00 0.79 H new ATOM 0 HG21 ILE A 11 5.993 9.005 -0.295 1.00 0.83 H new ATOM 0 HG22 ILE A 11 5.088 8.620 1.189 1.00 0.83 H new ATOM 0 HG23 ILE A 11 5.707 7.308 0.158 1.00 0.83 H new ATOM 0 HD11 ILE A 11 5.264 8.680 -3.882 1.00 1.30 H new ATOM 0 HD12 ILE A 11 4.740 9.985 -2.791 1.00 1.30 H new ATOM 0 HD13 ILE A 11 6.129 8.963 -2.352 1.00 1.30 H new ATOM 168 N VAL A 12 3.642 5.066 -0.444 1.00 0.49 N ATOM 169 CA VAL A 12 4.233 3.758 -0.209 1.00 0.63 C ATOM 170 C VAL A 12 5.665 3.810 -0.762 1.00 0.80 C ATOM 171 O VAL A 12 6.060 4.804 -1.369 1.00 1.61 O ATOM 172 CB VAL A 12 3.333 2.664 -0.845 1.00 0.70 C ATOM 173 CG1 VAL A 12 3.670 1.258 -0.331 1.00 1.04 C ATOM 174 CG2 VAL A 12 1.833 2.873 -0.562 1.00 0.69 C ATOM 0 H VAL A 12 3.371 5.201 -1.418 1.00 0.49 H new ATOM 0 HA VAL A 12 4.294 3.498 0.848 1.00 0.63 H new ATOM 0 HB VAL A 12 3.534 2.752 -1.913 1.00 0.70 H new ATOM 0 HG11 VAL A 12 3.013 0.530 -0.806 1.00 1.04 H new ATOM 0 HG12 VAL A 12 4.707 1.022 -0.571 1.00 1.04 H new ATOM 0 HG13 VAL A 12 3.530 1.222 0.749 1.00 1.04 H new ATOM 0 HG21 VAL A 12 1.259 2.075 -1.034 1.00 0.69 H new ATOM 0 HG22 VAL A 12 1.660 2.857 0.514 1.00 0.69 H new ATOM 0 HG23 VAL A 12 1.517 3.835 -0.966 1.00 0.69 H new ATOM 184 N TYR A 13 6.462 2.768 -0.531 1.00 0.49 N ATOM 185 CA TYR A 13 7.812 2.643 -1.055 1.00 0.55 C ATOM 186 C TYR A 13 7.986 1.212 -1.573 1.00 0.59 C ATOM 187 O TYR A 13 7.246 0.319 -1.133 1.00 0.64 O ATOM 188 CB TYR A 13 8.812 2.975 0.058 1.00 0.74 C ATOM 189 CG TYR A 13 8.564 4.310 0.741 1.00 0.78 C ATOM 190 CD1 TYR A 13 8.707 5.522 0.037 1.00 1.52 C ATOM 191 CD2 TYR A 13 8.156 4.337 2.086 1.00 1.98 C ATOM 192 CE1 TYR A 13 8.427 6.751 0.665 1.00 1.60 C ATOM 193 CE2 TYR A 13 7.877 5.557 2.724 1.00 2.39 C ATOM 194 CZ TYR A 13 7.995 6.770 2.011 1.00 1.64 C ATOM 195 OH TYR A 13 7.675 7.932 2.648 1.00 2.21 O ATOM 0 H TYR A 13 6.176 1.972 0.039 1.00 0.49 H new ATOM 0 HA TYR A 13 7.991 3.336 -1.877 1.00 0.55 H new ATOM 0 HB2 TYR A 13 8.780 2.185 0.808 1.00 0.74 H new ATOM 0 HB3 TYR A 13 9.818 2.976 -0.361 1.00 0.74 H new ATOM 0 HD1 TYR A 13 9.034 5.508 -0.992 1.00 1.52 H new ATOM 0 HD2 TYR A 13 8.056 3.412 2.634 1.00 1.98 H new ATOM 0 HE1 TYR A 13 8.542 7.676 0.120 1.00 1.60 H new ATOM 0 HE2 TYR A 13 7.572 5.567 3.760 1.00 2.39 H new ATOM 0 HH TYR A 13 7.400 7.736 3.568 1.00 2.21 H new ATOM 205 N PRO A 14 8.933 0.957 -2.492 1.00 0.67 N ATOM 206 CA PRO A 14 9.036 -0.314 -3.194 1.00 0.80 C ATOM 207 C PRO A 14 9.827 -1.362 -2.422 1.00 1.11 C ATOM 208 O PRO A 14 10.908 -1.830 -2.786 1.00 2.40 O ATOM 209 CB PRO A 14 9.607 0.023 -4.542 1.00 1.17 C ATOM 210 CG PRO A 14 10.535 1.197 -4.236 1.00 1.16 C ATOM 211 CD PRO A 14 9.820 1.932 -3.108 1.00 0.79 C ATOM 0 HA PRO A 14 8.064 -0.794 -3.302 1.00 0.80 H new ATOM 0 HB2 PRO A 14 10.149 -0.819 -4.973 1.00 1.17 H new ATOM 0 HB3 PRO A 14 8.828 0.298 -5.253 1.00 1.17 H new ATOM 0 HG2 PRO A 14 11.524 0.857 -3.930 1.00 1.16 H new ATOM 0 HG3 PRO A 14 10.673 1.837 -5.108 1.00 1.16 H new ATOM 0 HD2 PRO A 14 10.534 2.323 -2.383 1.00 0.79 H new ATOM 0 HD3 PRO A 14 9.258 2.783 -3.492 1.00 0.79 H new ATOM 219 N THR A 15 9.184 -1.728 -1.342 1.00 1.03 N ATOM 220 CA THR A 15 9.383 -2.809 -0.422 1.00 1.26 C ATOM 221 C THR A 15 7.972 -3.221 0.000 1.00 1.48 C ATOM 222 O THR A 15 7.431 -4.228 -0.451 1.00 2.60 O ATOM 223 CB THR A 15 10.208 -2.322 0.778 1.00 1.36 C ATOM 224 OG1 THR A 15 10.014 -0.943 1.088 1.00 2.08 O ATOM 225 CG2 THR A 15 11.697 -2.625 0.630 1.00 2.24 C ATOM 0 H THR A 15 8.377 -1.178 -1.047 1.00 1.03 H new ATOM 0 HA THR A 15 9.930 -3.646 -0.856 1.00 1.26 H new ATOM 0 HB THR A 15 9.823 -2.897 1.620 1.00 1.36 H new ATOM 0 HG1 THR A 15 10.566 -0.701 1.861 1.00 2.08 H new ATOM 0 HG21 THR A 15 12.232 -2.259 1.506 1.00 2.24 H new ATOM 0 HG22 THR A 15 11.842 -3.702 0.540 1.00 2.24 H new ATOM 0 HG23 THR A 15 12.082 -2.131 -0.262 1.00 2.24 H new ATOM 233 N GLU A 16 7.343 -2.380 0.822 1.00 0.73 N ATOM 234 CA GLU A 16 6.140 -2.712 1.564 1.00 0.82 C ATOM 235 C GLU A 16 4.874 -2.720 0.702 1.00 0.83 C ATOM 236 O GLU A 16 3.877 -3.276 1.158 1.00 1.36 O ATOM 237 CB GLU A 16 6.052 -1.754 2.764 1.00 0.90 C ATOM 238 CG GLU A 16 4.745 -1.802 3.548 1.00 1.54 C ATOM 239 CD GLU A 16 4.866 -1.131 4.913 1.00 1.98 C ATOM 240 OE1 GLU A 16 5.583 -0.112 5.066 1.00 2.35 O ATOM 241 OE2 GLU A 16 4.207 -1.601 5.856 1.00 3.07 O ATOM 0 H GLU A 16 7.669 -1.428 0.990 1.00 0.73 H new ATOM 0 HA GLU A 16 6.207 -3.740 1.921 1.00 0.82 H new ATOM 0 HB2 GLU A 16 6.873 -1.977 3.446 1.00 0.90 H new ATOM 0 HB3 GLU A 16 6.203 -0.736 2.406 1.00 0.90 H new ATOM 0 HG2 GLU A 16 3.960 -1.312 2.972 1.00 1.54 H new ATOM 0 HG3 GLU A 16 4.441 -2.840 3.681 1.00 1.54 H new ATOM 248 N LYS A 17 4.901 -2.153 -0.516 1.00 0.80 N ATOM 249 CA LYS A 17 3.765 -2.137 -1.447 1.00 0.95 C ATOM 250 C LYS A 17 3.214 -3.548 -1.659 1.00 1.00 C ATOM 251 O LYS A 17 3.775 -4.330 -2.429 1.00 1.60 O ATOM 252 CB LYS A 17 4.102 -1.405 -2.771 1.00 1.59 C ATOM 253 CG LYS A 17 5.367 -1.893 -3.501 1.00 1.50 C ATOM 254 CD LYS A 17 5.760 -1.036 -4.714 1.00 2.09 C ATOM 255 CE LYS A 17 4.785 -1.194 -5.884 1.00 2.96 C ATOM 256 NZ LYS A 17 5.349 -0.654 -7.138 1.00 3.83 N ATOM 0 H LYS A 17 5.729 -1.685 -0.886 1.00 0.80 H new ATOM 0 HA LYS A 17 2.966 -1.552 -0.992 1.00 0.95 H new ATOM 0 HB2 LYS A 17 3.253 -1.506 -3.447 1.00 1.59 H new ATOM 0 HB3 LYS A 17 4.215 -0.342 -2.558 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.198 -1.908 -2.796 1.00 1.50 H new ATOM 0 HG3 LYS A 17 5.210 -2.920 -3.831 1.00 1.50 H new ATOM 0 HD2 LYS A 17 5.799 0.012 -4.417 1.00 2.09 H new ATOM 0 HD3 LYS A 17 6.762 -1.312 -5.041 1.00 2.09 H new ATOM 0 HE2 LYS A 17 4.543 -2.249 -6.017 1.00 2.96 H new ATOM 0 HE3 LYS A 17 3.852 -0.680 -5.653 1.00 2.96 H new ATOM 0 HZ1 LYS A 17 4.662 -0.778 -7.909 1.00 3.83 H new ATOM 0 HZ2 LYS A 17 5.556 0.358 -7.018 1.00 3.83 H new ATOM 0 HZ3 LYS A 17 6.226 -1.162 -7.371 1.00 3.83 H new ATOM 270 N VAL A 18 2.151 -3.889 -0.934 1.00 0.68 N ATOM 271 CA VAL A 18 1.523 -5.188 -1.029 1.00 0.75 C ATOM 272 C VAL A 18 0.873 -5.322 -2.408 1.00 0.91 C ATOM 273 O VAL A 18 0.656 -4.330 -3.110 1.00 1.21 O ATOM 274 CB VAL A 18 0.520 -5.408 0.126 1.00 0.91 C ATOM 275 CG1 VAL A 18 1.093 -5.044 1.501 1.00 1.73 C ATOM 276 CG2 VAL A 18 -0.760 -4.607 -0.061 1.00 2.52 C ATOM 0 H VAL A 18 1.705 -3.263 -0.263 1.00 0.68 H new ATOM 0 HA VAL A 18 2.273 -5.972 -0.926 1.00 0.75 H new ATOM 0 HB VAL A 18 0.306 -6.476 0.095 1.00 0.91 H new ATOM 0 HG11 VAL A 18 0.339 -5.221 2.268 1.00 1.73 H new ATOM 0 HG12 VAL A 18 1.969 -5.659 1.705 1.00 1.73 H new ATOM 0 HG13 VAL A 18 1.379 -3.992 1.509 1.00 1.73 H new ATOM 0 HG21 VAL A 18 -1.433 -4.795 0.776 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -0.521 -3.544 -0.103 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -1.244 -4.907 -0.990 1.00 2.52 H new ATOM 286 N ASN A 19 0.492 -6.541 -2.765 1.00 0.92 N ATOM 287 CA ASN A 19 -0.242 -6.888 -3.957 1.00 1.10 C ATOM 288 C ASN A 19 -1.197 -7.989 -3.523 1.00 1.20 C ATOM 289 O ASN A 19 -0.768 -9.087 -3.157 1.00 1.94 O ATOM 290 CB ASN A 19 0.699 -7.361 -5.075 1.00 1.76 C ATOM 291 CG ASN A 19 2.103 -7.746 -4.632 1.00 2.71 C ATOM 292 OD1 ASN A 19 2.362 -8.885 -4.253 1.00 3.81 O ATOM 293 ND2 ASN A 19 3.038 -6.807 -4.645 1.00 3.62 N ATOM 0 H ASN A 19 0.704 -7.357 -2.191 1.00 0.92 H new ATOM 0 HA ASN A 19 -0.775 -6.033 -4.372 1.00 1.10 H new ATOM 0 HB2 ASN A 19 0.245 -8.220 -5.569 1.00 1.76 H new ATOM 0 HB3 ASN A 19 0.776 -6.569 -5.820 1.00 1.76 H new ATOM 0 HD21 ASN A 19 3.986 -7.027 -4.338 1.00 3.62 H new ATOM 0 HD22 ASN A 19 2.810 -5.865 -4.962 1.00 3.62 H new ATOM 300 N CYS A 20 -2.478 -7.650 -3.450 1.00 1.04 N ATOM 301 CA CYS A 20 -3.566 -8.470 -2.922 1.00 1.51 C ATOM 302 C CYS A 20 -4.898 -8.043 -3.564 1.00 1.62 C ATOM 303 O CYS A 20 -5.960 -8.179 -2.957 1.00 3.22 O ATOM 304 CB CYS A 20 -3.579 -8.354 -1.390 1.00 2.48 C ATOM 305 SG CYS A 20 -3.455 -6.632 -0.825 1.00 2.81 S ATOM 0 H CYS A 20 -2.807 -6.741 -3.777 1.00 1.04 H new ATOM 0 HA CYS A 20 -3.417 -9.520 -3.173 1.00 1.51 H new ATOM 0 HB2 CYS A 20 -4.497 -8.795 -1.003 1.00 2.48 H new ATOM 0 HB3 CYS A 20 -2.750 -8.929 -0.978 1.00 2.48 H new ATOM 0 HG CYS A 20 -4.332 -6.418 0.111 1.00 2.81 H new ATOM 311 N LEU A 21 -4.783 -7.449 -4.750 1.00 1.12 N ATOM 312 CA LEU A 21 -5.642 -6.632 -5.596 1.00 1.14 C ATOM 313 C LEU A 21 -4.621 -5.904 -6.496 1.00 1.43 C ATOM 314 O LEU A 21 -3.403 -5.992 -6.282 1.00 2.73 O ATOM 315 CB LEU A 21 -6.520 -5.647 -4.784 1.00 1.86 C ATOM 316 CG LEU A 21 -7.928 -6.166 -4.428 1.00 1.70 C ATOM 317 CD1 LEU A 21 -8.494 -5.368 -3.248 1.00 2.57 C ATOM 318 CD2 LEU A 21 -8.885 -6.039 -5.615 1.00 1.86 C ATOM 0 H LEU A 21 -3.891 -7.561 -5.232 1.00 1.12 H new ATOM 0 HA LEU A 21 -6.374 -7.216 -6.154 1.00 1.14 H new ATOM 0 HB2 LEU A 21 -5.998 -5.396 -3.861 1.00 1.86 H new ATOM 0 HB3 LEU A 21 -6.623 -4.723 -5.353 1.00 1.86 H new ATOM 0 HG LEU A 21 -7.836 -7.219 -4.163 1.00 1.70 H new ATOM 0 HD11 LEU A 21 -9.489 -5.739 -3.001 1.00 2.57 H new ATOM 0 HD12 LEU A 21 -7.839 -5.482 -2.384 1.00 2.57 H new ATOM 0 HD13 LEU A 21 -8.557 -4.314 -3.518 1.00 2.57 H new ATOM 0 HD21 LEU A 21 -9.869 -6.413 -5.331 1.00 1.86 H new ATOM 0 HD22 LEU A 21 -8.966 -4.992 -5.907 1.00 1.86 H new ATOM 0 HD23 LEU A 21 -8.503 -6.621 -6.454 1.00 1.86 H new ATOM 330 N ASP A 22 -5.071 -5.134 -7.481 1.00 0.84 N ATOM 331 CA ASP A 22 -4.180 -4.443 -8.428 1.00 1.21 C ATOM 332 C ASP A 22 -3.658 -3.096 -7.882 1.00 1.10 C ATOM 333 O ASP A 22 -3.222 -2.219 -8.634 1.00 1.45 O ATOM 334 CB ASP A 22 -4.896 -4.283 -9.775 1.00 1.81 C ATOM 335 CG ASP A 22 -3.905 -4.017 -10.904 1.00 3.68 C ATOM 336 OD1 ASP A 22 -3.070 -4.906 -11.167 1.00 5.01 O ATOM 337 OD2 ASP A 22 -3.958 -2.954 -11.564 1.00 4.51 O ATOM 0 H ASP A 22 -6.063 -4.966 -7.652 1.00 0.84 H new ATOM 0 HA ASP A 22 -3.291 -5.057 -8.572 1.00 1.21 H new ATOM 0 HB2 ASP A 22 -5.467 -5.185 -9.995 1.00 1.81 H new ATOM 0 HB3 ASP A 22 -5.610 -3.461 -9.714 1.00 1.81 H new ATOM 342 N LYS A 23 -3.733 -2.894 -6.563 1.00 0.78 N ATOM 343 CA LYS A 23 -3.433 -1.644 -5.861 1.00 0.79 C ATOM 344 C LYS A 23 -2.550 -1.898 -4.650 1.00 0.57 C ATOM 345 O LYS A 23 -2.106 -3.019 -4.401 1.00 0.69 O ATOM 346 CB LYS A 23 -4.720 -0.885 -5.482 1.00 1.17 C ATOM 347 CG LYS A 23 -5.827 -1.797 -4.932 1.00 1.24 C ATOM 348 CD LYS A 23 -6.990 -1.007 -4.330 1.00 1.91 C ATOM 349 CE LYS A 23 -7.661 -0.029 -5.303 1.00 1.89 C ATOM 350 NZ LYS A 23 -8.224 -0.690 -6.497 1.00 2.37 N ATOM 0 H LYS A 23 -4.019 -3.636 -5.924 1.00 0.78 H new ATOM 0 HA LYS A 23 -2.876 -1.003 -6.545 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -4.480 -0.127 -4.736 1.00 1.17 H new ATOM 0 HB3 LYS A 23 -5.095 -0.360 -6.360 1.00 1.17 H new ATOM 0 HG2 LYS A 23 -6.201 -2.434 -5.734 1.00 1.24 H new ATOM 0 HG3 LYS A 23 -5.407 -2.455 -4.172 1.00 1.24 H new ATOM 0 HD2 LYS A 23 -7.740 -1.709 -3.964 1.00 1.91 H new ATOM 0 HD3 LYS A 23 -6.627 -0.450 -3.466 1.00 1.91 H new ATOM 0 HE2 LYS A 23 -8.456 0.504 -4.782 1.00 1.89 H new ATOM 0 HE3 LYS A 23 -6.932 0.717 -5.619 1.00 1.89 H new ATOM 0 HZ1 LYS A 23 -8.663 0.023 -7.114 1.00 2.37 H new ATOM 0 HZ2 LYS A 23 -7.465 -1.176 -7.015 1.00 2.37 H new ATOM 0 HZ3 LYS A 23 -8.942 -1.383 -6.204 1.00 2.37 H new ATOM 364 N PHE A 24 -2.275 -0.824 -3.922 1.00 0.62 N ATOM 365 CA PHE A 24 -1.144 -0.730 -3.012 1.00 0.69 C ATOM 366 C PHE A 24 -1.641 -0.322 -1.637 1.00 0.63 C ATOM 367 O PHE A 24 -2.456 0.590 -1.501 1.00 0.73 O ATOM 368 CB PHE A 24 -0.106 0.240 -3.594 1.00 0.95 C ATOM 369 CG PHE A 24 -0.010 0.099 -5.102 1.00 1.25 C ATOM 370 CD1 PHE A 24 0.513 -1.079 -5.672 1.00 1.69 C ATOM 371 CD2 PHE A 24 -0.665 1.037 -5.922 1.00 2.86 C ATOM 372 CE1 PHE A 24 0.377 -1.306 -7.052 1.00 2.22 C ATOM 373 CE2 PHE A 24 -0.742 0.832 -7.305 1.00 3.52 C ATOM 374 CZ PHE A 24 -0.233 -0.341 -7.871 1.00 2.80 C ATOM 0 H PHE A 24 -2.844 0.022 -3.949 1.00 0.62 H new ATOM 0 HA PHE A 24 -0.649 -1.695 -2.898 1.00 0.69 H new ATOM 0 HB2 PHE A 24 -0.378 1.264 -3.338 1.00 0.95 H new ATOM 0 HB3 PHE A 24 0.868 0.047 -3.145 1.00 0.95 H new ATOM 0 HD1 PHE A 24 1.016 -1.805 -5.050 1.00 1.69 H new ATOM 0 HD2 PHE A 24 -1.110 1.918 -5.483 1.00 2.86 H new ATOM 0 HE1 PHE A 24 0.743 -2.226 -7.485 1.00 2.22 H new ATOM 0 HE2 PHE A 24 -1.196 1.582 -7.936 1.00 3.52 H new ATOM 0 HZ PHE A 24 -0.309 -0.505 -8.936 1.00 2.80 H new ATOM 384 N TRP A 25 -1.164 -1.038 -0.627 1.00 0.54 N ATOM 385 CA TRP A 25 -1.435 -0.793 0.777 1.00 0.49 C ATOM 386 C TRP A 25 -0.078 -0.952 1.491 1.00 0.47 C ATOM 387 O TRP A 25 0.919 -1.323 0.857 1.00 0.61 O ATOM 388 CB TRP A 25 -2.474 -1.817 1.279 1.00 0.47 C ATOM 389 CG TRP A 25 -3.661 -2.107 0.388 1.00 0.51 C ATOM 390 CD1 TRP A 25 -3.636 -2.922 -0.693 1.00 0.55 C ATOM 391 CD2 TRP A 25 -5.036 -1.624 0.455 1.00 0.62 C ATOM 392 NE1 TRP A 25 -4.878 -2.999 -1.278 1.00 0.60 N ATOM 393 CE2 TRP A 25 -5.781 -2.196 -0.623 1.00 0.63 C ATOM 394 CE3 TRP A 25 -5.729 -0.750 1.311 1.00 0.82 C ATOM 395 CZ2 TRP A 25 -7.135 -1.907 -0.842 1.00 0.76 C ATOM 396 CZ3 TRP A 25 -7.082 -0.427 1.082 1.00 0.98 C ATOM 397 CH2 TRP A 25 -7.783 -0.995 0.004 1.00 0.93 C ATOM 0 H TRP A 25 -0.551 -1.840 -0.774 1.00 0.54 H new ATOM 0 HA TRP A 25 -1.851 0.196 0.967 1.00 0.49 H new ATOM 0 HB2 TRP A 25 -1.956 -2.758 1.464 1.00 0.47 H new ATOM 0 HB3 TRP A 25 -2.853 -1.467 2.239 1.00 0.47 H new ATOM 0 HD1 TRP A 25 -2.758 -3.442 -1.048 1.00 0.55 H new ATOM 0 HE1 TRP A 25 -5.100 -3.575 -2.090 1.00 0.60 H new ATOM 0 HE3 TRP A 25 -5.216 -0.319 2.158 1.00 0.82 H new ATOM 0 HZ2 TRP A 25 -7.672 -2.380 -1.651 1.00 0.76 H new ATOM 0 HZ3 TRP A 25 -7.585 0.264 1.742 1.00 0.98 H new ATOM 0 HH2 TRP A 25 -8.815 -0.731 -0.172 1.00 0.93 H new ATOM 408 N HIS A 26 -0.045 -0.766 2.811 1.00 0.52 N ATOM 409 CA HIS A 26 1.083 -1.144 3.669 1.00 0.47 C ATOM 410 C HIS A 26 0.714 -2.359 4.527 1.00 0.52 C ATOM 411 O HIS A 26 -0.453 -2.761 4.550 1.00 0.54 O ATOM 412 CB HIS A 26 1.474 0.029 4.576 1.00 0.39 C ATOM 413 CG HIS A 26 1.935 1.293 3.909 1.00 0.47 C ATOM 414 ND1 HIS A 26 1.200 2.465 3.910 1.00 0.43 N ATOM 415 CD2 HIS A 26 3.157 1.545 3.351 1.00 0.59 C ATOM 416 CE1 HIS A 26 1.965 3.395 3.331 1.00 0.49 C ATOM 417 NE2 HIS A 26 3.159 2.877 2.999 1.00 0.58 N ATOM 0 H HIS A 26 -0.816 -0.340 3.326 1.00 0.52 H new ATOM 0 HA HIS A 26 1.930 -1.402 3.033 1.00 0.47 H new ATOM 0 HB2 HIS A 26 0.615 0.272 5.202 1.00 0.39 H new ATOM 0 HB3 HIS A 26 2.268 -0.310 5.242 1.00 0.39 H new ATOM 0 HD2 HIS A 26 3.963 0.839 3.213 1.00 0.59 H new ATOM 0 HE1 HIS A 26 1.666 4.418 3.155 1.00 0.49 H new ATOM 0 HE2 HIS A 26 3.931 3.381 2.563 1.00 0.58 H new ATOM 425 N LYS A 27 1.685 -2.908 5.275 1.00 0.58 N ATOM 426 CA LYS A 27 1.555 -4.099 6.116 1.00 0.64 C ATOM 427 C LYS A 27 0.264 -4.178 6.933 1.00 0.67 C ATOM 428 O LYS A 27 -0.387 -5.223 6.914 1.00 0.84 O ATOM 429 CB LYS A 27 2.762 -4.151 7.069 1.00 0.82 C ATOM 430 CG LYS A 27 4.024 -4.775 6.448 1.00 1.33 C ATOM 431 CD LYS A 27 3.991 -6.307 6.528 1.00 1.77 C ATOM 432 CE LYS A 27 4.248 -6.788 7.962 1.00 2.64 C ATOM 433 NZ LYS A 27 3.521 -8.038 8.257 1.00 3.93 N ATOM 0 H LYS A 27 2.624 -2.511 5.308 1.00 0.58 H new ATOM 0 HA LYS A 27 1.521 -4.952 5.438 1.00 0.64 H new ATOM 0 HB2 LYS A 27 2.995 -3.139 7.399 1.00 0.82 H new ATOM 0 HB3 LYS A 27 2.487 -4.721 7.957 1.00 0.82 H new ATOM 0 HG2 LYS A 27 4.109 -4.466 5.406 1.00 1.33 H new ATOM 0 HG3 LYS A 27 4.908 -4.401 6.965 1.00 1.33 H new ATOM 0 HD2 LYS A 27 3.022 -6.672 6.186 1.00 1.77 H new ATOM 0 HD3 LYS A 27 4.743 -6.726 5.860 1.00 1.77 H new ATOM 0 HE2 LYS A 27 5.317 -6.946 8.107 1.00 2.64 H new ATOM 0 HE3 LYS A 27 3.942 -6.014 8.666 1.00 2.64 H new ATOM 0 HZ1 LYS A 27 3.719 -8.332 9.235 1.00 3.93 H new ATOM 0 HZ2 LYS A 27 2.499 -7.881 8.143 1.00 3.93 H new ATOM 0 HZ3 LYS A 27 3.832 -8.783 7.602 1.00 3.93 H new ATOM 447 N ALA A 28 -0.032 -3.160 7.745 1.00 0.74 N ATOM 448 CA ALA A 28 -1.239 -3.100 8.567 1.00 0.86 C ATOM 449 C ALA A 28 -2.410 -2.402 7.869 1.00 0.67 C ATOM 450 O ALA A 28 -3.520 -2.409 8.411 1.00 0.82 O ATOM 451 CB ALA A 28 -0.950 -2.402 9.899 1.00 1.19 C ATOM 0 H ALA A 28 0.570 -2.343 7.850 1.00 0.74 H new ATOM 0 HA ALA A 28 -1.536 -4.134 8.743 1.00 0.86 H new ATOM 0 HB1 ALA A 28 -1.861 -2.367 10.497 1.00 1.19 H new ATOM 0 HB2 ALA A 28 -0.182 -2.954 10.440 1.00 1.19 H new ATOM 0 HB3 ALA A 28 -0.601 -1.387 9.710 1.00 1.19 H new ATOM 457 N CYS A 29 -2.185 -1.763 6.718 1.00 0.48 N ATOM 458 CA CYS A 29 -3.173 -0.909 6.076 1.00 0.49 C ATOM 459 C CYS A 29 -4.004 -1.687 5.043 1.00 0.58 C ATOM 460 O CYS A 29 -5.098 -1.238 4.708 1.00 0.78 O ATOM 461 CB CYS A 29 -2.468 0.263 5.382 1.00 0.49 C ATOM 462 SG CYS A 29 -1.549 1.377 6.491 1.00 0.56 S ATOM 0 H CYS A 29 -1.305 -1.828 6.207 1.00 0.48 H new ATOM 0 HA CYS A 29 -3.848 -0.538 6.847 1.00 0.49 H new ATOM 0 HB2 CYS A 29 -1.777 -0.137 4.640 1.00 0.49 H new ATOM 0 HB3 CYS A 29 -3.213 0.847 4.842 1.00 0.49 H new ATOM 467 N PHE A 30 -3.569 -2.875 4.608 1.00 0.58 N ATOM 468 CA PHE A 30 -4.422 -3.767 3.832 1.00 0.73 C ATOM 469 C PHE A 30 -5.575 -4.248 4.712 1.00 1.00 C ATOM 470 O PHE A 30 -6.742 -3.914 4.465 1.00 2.35 O ATOM 471 CB PHE A 30 -3.628 -4.956 3.279 1.00 1.01 C ATOM 472 CG PHE A 30 -4.461 -5.986 2.526 1.00 1.09 C ATOM 473 CD1 PHE A 30 -5.518 -5.593 1.675 1.00 2.16 C ATOM 474 CD2 PHE A 30 -4.164 -7.356 2.663 1.00 1.40 C ATOM 475 CE1 PHE A 30 -6.278 -6.559 0.991 1.00 2.28 C ATOM 476 CE2 PHE A 30 -4.909 -8.319 1.959 1.00 1.46 C ATOM 477 CZ PHE A 30 -5.972 -7.923 1.129 1.00 1.38 C ATOM 478 OXT PHE A 30 -5.282 -4.985 5.678 1.00 1.96 O ATOM 0 H PHE A 30 -2.631 -3.236 4.783 1.00 0.58 H new ATOM 0 HA PHE A 30 -4.820 -3.220 2.978 1.00 0.73 H new ATOM 0 HB2 PHE A 30 -2.853 -4.579 2.612 1.00 1.01 H new ATOM 0 HB3 PHE A 30 -3.122 -5.453 4.106 1.00 1.01 H new ATOM 0 HD1 PHE A 30 -5.744 -4.544 1.549 1.00 2.16 H new ATOM 0 HD2 PHE A 30 -3.360 -7.669 3.312 1.00 1.40 H new ATOM 0 HE1 PHE A 30 -7.098 -6.252 0.359 1.00 2.28 H new ATOM 0 HE2 PHE A 30 -4.664 -9.366 2.056 1.00 1.46 H new ATOM 0 HZ PHE A 30 -6.551 -8.665 0.599 1.00 1.38 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.582 2.815 4.858 1.00 0.47 ZN