USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 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 157:sc= -0.0379 (180deg=-0.408) USER MOD Single : A 2 ASN : amide:sc= -0.539 K(o=-0.54,f=-2.3) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 10 LYS NZ :NH3+ 168:sc= -0.0221 (180deg=-0.161) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.114 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 -165:sc= -0.869 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 9.029 9.222 -9.054 1.00 3.11 C HETATM 2 O ACE A 0 9.176 10.263 -8.412 1.00 3.50 O HETATM 3 CH3 ACE A 0 10.135 8.757 -9.987 1.00 4.08 C HETATM 0 H1 ACE A 0 10.485 7.773 -9.674 1.00 4.08 H new HETATM 0 H2 ACE A 0 9.751 8.698 -11.005 1.00 4.08 H new HETATM 0 H3 ACE A 0 10.963 9.465 -9.952 1.00 4.08 H new ATOM 7 N MET A 1 7.967 8.427 -8.907 1.00 2.89 N ATOM 8 CA MET A 1 6.826 8.721 -8.041 1.00 2.27 C ATOM 9 C MET A 1 6.324 7.435 -7.394 1.00 1.88 C ATOM 10 O MET A 1 6.013 6.469 -8.096 1.00 2.07 O ATOM 11 CB MET A 1 5.719 9.441 -8.829 1.00 2.25 C ATOM 12 CG MET A 1 5.161 8.639 -10.016 1.00 2.92 C ATOM 13 SD MET A 1 4.590 9.640 -11.411 1.00 3.70 S ATOM 14 CE MET A 1 6.209 10.225 -11.985 1.00 4.67 C ATOM 0 H MET A 1 7.876 7.539 -9.400 1.00 2.89 H new ATOM 0 HA MET A 1 7.141 9.396 -7.245 1.00 2.27 H new ATOM 0 HB2 MET A 1 4.901 9.677 -8.149 1.00 2.25 H new ATOM 0 HB3 MET A 1 6.110 10.389 -9.198 1.00 2.25 H new ATOM 0 HG2 MET A 1 5.934 7.956 -10.370 1.00 2.92 H new ATOM 0 HG3 MET A 1 4.331 8.026 -9.664 1.00 2.92 H new ATOM 0 HE1 MET A 1 6.142 10.508 -13.035 1.00 4.67 H new ATOM 0 HE2 MET A 1 6.514 11.089 -11.395 1.00 4.67 H new ATOM 0 HE3 MET A 1 6.945 9.429 -11.870 1.00 4.67 H new ATOM 24 N ASN A 2 6.260 7.399 -6.065 1.00 1.74 N ATOM 25 CA ASN A 2 5.764 6.238 -5.331 1.00 1.46 C ATOM 26 C ASN A 2 4.240 6.291 -5.249 1.00 1.19 C ATOM 27 O ASN A 2 3.680 7.390 -5.197 1.00 1.29 O ATOM 28 CB ASN A 2 6.384 6.194 -3.923 1.00 1.47 C ATOM 29 CG ASN A 2 7.766 5.570 -3.981 1.00 1.82 C ATOM 30 OD1 ASN A 2 7.952 4.528 -4.608 1.00 1.87 O ATOM 31 ND2 ASN A 2 8.767 6.202 -3.398 1.00 2.24 N ATOM 0 H ASN A 2 6.550 8.173 -5.467 1.00 1.74 H new ATOM 0 HA ASN A 2 6.054 5.330 -5.859 1.00 1.46 H new ATOM 0 HB2 ASN A 2 6.449 7.202 -3.514 1.00 1.47 H new ATOM 0 HB3 ASN A 2 5.745 5.619 -3.253 1.00 1.47 H new ATOM 0 HD21 ASN A 2 9.714 5.828 -3.463 1.00 2.24 H new ATOM 0 HD22 ASN A 2 8.594 7.065 -2.882 1.00 2.24 H new ATOM 38 N PRO A 3 3.557 5.136 -5.210 1.00 0.99 N ATOM 39 CA PRO A 3 2.125 5.091 -4.962 1.00 0.86 C ATOM 40 C PRO A 3 1.814 5.509 -3.520 1.00 0.77 C ATOM 41 O PRO A 3 2.718 5.672 -2.696 1.00 0.83 O ATOM 42 CB PRO A 3 1.717 3.647 -5.260 1.00 0.89 C ATOM 43 CG PRO A 3 2.973 2.836 -4.948 1.00 1.00 C ATOM 44 CD PRO A 3 4.103 3.789 -5.329 1.00 1.06 C ATOM 0 HA PRO A 3 1.565 5.787 -5.587 1.00 0.86 H new ATOM 0 HB2 PRO A 3 0.876 3.334 -4.641 1.00 0.89 H new ATOM 0 HB3 PRO A 3 1.411 3.525 -6.299 1.00 0.89 H new ATOM 0 HG2 PRO A 3 3.020 2.555 -3.896 1.00 1.00 H new ATOM 0 HG3 PRO A 3 3.011 1.913 -5.527 1.00 1.00 H new ATOM 0 HD2 PRO A 3 4.962 3.658 -4.671 1.00 1.06 H new ATOM 0 HD3 PRO A 3 4.448 3.597 -6.345 1.00 1.06 H new ATOM 52 N ASN A 4 0.527 5.631 -3.193 1.00 0.74 N ATOM 53 CA ASN A 4 0.061 5.824 -1.824 1.00 0.72 C ATOM 54 C ASN A 4 -0.916 4.709 -1.493 1.00 0.56 C ATOM 55 O ASN A 4 -1.587 4.177 -2.383 1.00 0.66 O ATOM 56 CB ASN A 4 -0.620 7.184 -1.612 1.00 0.96 C ATOM 57 CG ASN A 4 0.301 8.352 -1.907 1.00 1.04 C ATOM 58 OD1 ASN A 4 1.103 8.753 -1.071 1.00 1.83 O ATOM 59 ND2 ASN A 4 0.190 8.917 -3.096 1.00 1.07 N ATOM 0 H ASN A 4 -0.227 5.598 -3.879 1.00 0.74 H new ATOM 0 HA ASN A 4 0.929 5.802 -1.165 1.00 0.72 H new ATOM 0 HB2 ASN A 4 -1.499 7.249 -2.253 1.00 0.96 H new ATOM 0 HB3 ASN A 4 -0.970 7.254 -0.582 1.00 0.96 H new ATOM 0 HD21 ASN A 4 0.782 9.711 -3.341 1.00 1.07 H new ATOM 0 HD22 ASN A 4 -0.487 8.559 -3.769 1.00 1.07 H new ATOM 66 N CYS A 5 -1.027 4.414 -0.203 1.00 0.43 N ATOM 67 CA CYS A 5 -1.890 3.419 0.392 1.00 0.39 C ATOM 68 C CYS A 5 -3.326 3.721 -0.005 1.00 0.57 C ATOM 69 O CYS A 5 -3.849 4.802 0.285 1.00 0.70 O ATOM 70 CB CYS A 5 -1.679 3.528 1.899 1.00 0.43 C ATOM 71 SG CYS A 5 -2.398 2.192 2.900 1.00 0.45 S ATOM 0 H CYS A 5 -0.473 4.904 0.499 1.00 0.43 H new ATOM 0 HA CYS A 5 -1.669 2.405 0.059 1.00 0.39 H new ATOM 0 HB2 CYS A 5 -0.607 3.566 2.095 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -2.098 4.475 2.238 1.00 0.43 H new ATOM 76 N ALA A 6 -3.971 2.736 -0.618 1.00 0.78 N ATOM 77 CA ALA A 6 -5.388 2.777 -0.900 1.00 1.06 C ATOM 78 C ALA A 6 -6.226 2.794 0.385 1.00 0.97 C ATOM 79 O ALA A 6 -7.431 3.053 0.288 1.00 1.12 O ATOM 80 CB ALA A 6 -5.767 1.604 -1.806 1.00 1.35 C ATOM 0 H ALA A 6 -3.514 1.880 -0.934 1.00 0.78 H new ATOM 0 HA ALA A 6 -5.609 3.708 -1.423 1.00 1.06 H new ATOM 0 HB1 ALA A 6 -6.836 1.638 -2.017 1.00 1.35 H new ATOM 0 HB2 ALA A 6 -5.210 1.672 -2.741 1.00 1.35 H new ATOM 0 HB3 ALA A 6 -5.525 0.666 -1.307 1.00 1.35 H new ATOM 86 N ARG A 7 -5.651 2.564 1.577 1.00 0.79 N ATOM 87 CA ARG A 7 -6.362 2.826 2.823 1.00 0.70 C ATOM 88 C ARG A 7 -6.003 4.207 3.350 1.00 0.97 C ATOM 89 O ARG A 7 -6.905 5.044 3.444 1.00 1.49 O ATOM 90 CB ARG A 7 -6.112 1.752 3.895 1.00 0.55 C ATOM 91 CG ARG A 7 -7.184 1.892 4.986 1.00 1.11 C ATOM 92 CD ARG A 7 -6.838 1.112 6.251 1.00 1.60 C ATOM 93 NE ARG A 7 -7.938 1.201 7.227 1.00 2.34 N ATOM 94 CZ ARG A 7 -9.053 0.459 7.247 1.00 3.02 C ATOM 95 NH1 ARG A 7 -9.246 -0.492 6.346 1.00 3.78 N ATOM 96 NH2 ARG A 7 -9.986 0.672 8.165 1.00 3.96 N ATOM 0 H ARG A 7 -4.705 2.201 1.696 1.00 0.79 H new ATOM 0 HA ARG A 7 -7.427 2.790 2.596 1.00 0.70 H new ATOM 0 HB2 ARG A 7 -6.152 0.757 3.451 1.00 0.55 H new ATOM 0 HB3 ARG A 7 -5.117 1.870 4.324 1.00 0.55 H new ATOM 0 HG2 ARG A 7 -7.308 2.946 5.236 1.00 1.11 H new ATOM 0 HG3 ARG A 7 -8.140 1.542 4.598 1.00 1.11 H new ATOM 0 HD2 ARG A 7 -6.648 0.068 6.002 1.00 1.60 H new ATOM 0 HD3 ARG A 7 -5.921 1.506 6.690 1.00 1.60 H new ATOM 0 HE ARG A 7 -7.840 1.900 7.964 1.00 2.34 H new ATOM 0 HH11 ARG A 7 -8.542 -0.665 5.628 1.00 3.78 H new ATOM 0 HH12 ARG A 7 -10.098 -1.052 6.370 1.00 3.78 H new ATOM 0 HH21 ARG A 7 -9.857 1.405 8.862 1.00 3.96 H new ATOM 0 HH22 ARG A 7 -10.832 0.103 8.174 1.00 3.96 H new ATOM 110 N CYS A 8 -4.754 4.409 3.783 1.00 0.70 N ATOM 111 CA CYS A 8 -4.423 5.494 4.699 1.00 0.76 C ATOM 112 C CYS A 8 -4.048 6.787 3.954 1.00 0.76 C ATOM 113 O CYS A 8 -4.016 7.861 4.564 1.00 0.92 O ATOM 114 CB CYS A 8 -3.293 5.019 5.627 1.00 0.67 C ATOM 115 SG CYS A 8 -1.760 4.910 4.686 1.00 0.47 S ATOM 0 H CYS A 8 -3.958 3.832 3.511 1.00 0.70 H new ATOM 0 HA CYS A 8 -5.302 5.743 5.294 1.00 0.76 H new ATOM 0 HB2 CYS A 8 -3.174 5.712 6.460 1.00 0.67 H new ATOM 0 HB3 CYS A 8 -3.541 4.047 6.054 1.00 0.67 H new ATOM 120 N GLY A 9 -3.745 6.698 2.655 1.00 0.84 N ATOM 121 CA GLY A 9 -3.284 7.808 1.838 1.00 0.92 C ATOM 122 C GLY A 9 -1.824 8.206 2.079 1.00 0.59 C ATOM 123 O GLY A 9 -1.440 9.289 1.628 1.00 0.67 O ATOM 0 H GLY A 9 -3.818 5.824 2.135 1.00 0.84 H new ATOM 0 HA2 GLY A 9 -3.408 7.546 0.787 1.00 0.92 H new ATOM 0 HA3 GLY A 9 -3.920 8.672 2.028 1.00 0.92 H new ATOM 127 N LYS A 10 -1.008 7.407 2.782 1.00 0.42 N ATOM 128 CA LYS A 10 0.426 7.677 2.951 1.00 0.48 C ATOM 129 C LYS A 10 1.247 6.923 1.909 1.00 0.53 C ATOM 130 O LYS A 10 0.793 5.898 1.397 1.00 0.49 O ATOM 131 CB LYS A 10 0.895 7.325 4.370 1.00 0.67 C ATOM 132 CG LYS A 10 0.037 8.010 5.447 1.00 0.85 C ATOM 133 CD LYS A 10 0.843 8.436 6.675 1.00 1.22 C ATOM 134 CE LYS A 10 1.836 9.569 6.376 1.00 2.08 C ATOM 135 NZ LYS A 10 1.175 10.795 5.885 1.00 3.41 N ATOM 0 H LYS A 10 -1.324 6.557 3.249 1.00 0.42 H new ATOM 0 HA LYS A 10 0.582 8.745 2.802 1.00 0.48 H new ATOM 0 HB2 LYS A 10 0.855 6.244 4.508 1.00 0.67 H new ATOM 0 HB3 LYS A 10 1.936 7.623 4.492 1.00 0.67 H new ATOM 0 HG2 LYS A 10 -0.446 8.886 5.015 1.00 0.85 H new ATOM 0 HG3 LYS A 10 -0.756 7.330 5.758 1.00 0.85 H new ATOM 0 HD2 LYS A 10 0.158 8.758 7.459 1.00 1.22 H new ATOM 0 HD3 LYS A 10 1.388 7.575 7.062 1.00 1.22 H new ATOM 0 HE2 LYS A 10 2.397 9.802 7.281 1.00 2.08 H new ATOM 0 HE3 LYS A 10 2.557 9.228 5.633 1.00 2.08 H new ATOM 0 HZ1 LYS A 10 1.854 11.583 5.893 1.00 3.41 H new ATOM 0 HZ2 LYS A 10 0.835 10.641 4.914 1.00 3.41 H new ATOM 0 HZ3 LYS A 10 0.370 11.026 6.502 1.00 3.41 H new ATOM 149 N ILE A 11 2.446 7.418 1.608 1.00 0.74 N ATOM 150 CA ILE A 11 3.334 6.881 0.580 1.00 0.80 C ATOM 151 C ILE A 11 3.645 5.396 0.816 1.00 0.67 C ATOM 152 O ILE A 11 3.915 4.985 1.950 1.00 0.74 O ATOM 153 CB ILE A 11 4.578 7.792 0.464 1.00 1.10 C ATOM 154 CG1 ILE A 11 5.150 7.762 -0.962 1.00 1.34 C ATOM 155 CG2 ILE A 11 5.675 7.453 1.484 1.00 1.32 C ATOM 156 CD1 ILE A 11 6.216 8.846 -1.172 1.00 1.97 C ATOM 0 H ILE A 11 2.838 8.228 2.088 1.00 0.74 H new ATOM 0 HA ILE A 11 2.839 6.894 -0.391 1.00 0.80 H new ATOM 0 HB ILE A 11 4.235 8.801 0.694 1.00 1.10 H new ATOM 0 HG12 ILE A 11 5.585 6.782 -1.159 1.00 1.34 H new ATOM 0 HG13 ILE A 11 4.342 7.902 -1.680 1.00 1.34 H new ATOM 0 HG21 ILE A 11 6.519 8.129 1.349 1.00 1.32 H new ATOM 0 HG22 ILE A 11 5.280 7.564 2.494 1.00 1.32 H new ATOM 0 HG23 ILE A 11 6.006 6.425 1.335 1.00 1.32 H new ATOM 0 HD11 ILE A 11 6.595 8.791 -2.193 1.00 1.97 H new ATOM 0 HD12 ILE A 11 5.775 9.828 -1.001 1.00 1.97 H new ATOM 0 HD13 ILE A 11 7.036 8.690 -0.471 1.00 1.97 H new ATOM 168 N VAL A 12 3.658 4.596 -0.247 1.00 0.55 N ATOM 169 CA VAL A 12 3.932 3.164 -0.247 1.00 0.50 C ATOM 170 C VAL A 12 5.235 2.979 -1.028 1.00 0.53 C ATOM 171 O VAL A 12 5.255 3.027 -2.257 1.00 1.24 O ATOM 172 CB VAL A 12 2.705 2.411 -0.813 1.00 0.60 C ATOM 173 CG1 VAL A 12 2.973 0.943 -1.162 1.00 0.74 C ATOM 174 CG2 VAL A 12 1.558 2.421 0.204 1.00 0.89 C ATOM 0 H VAL A 12 3.467 4.951 -1.184 1.00 0.55 H new ATOM 0 HA VAL A 12 4.079 2.740 0.746 1.00 0.50 H new ATOM 0 HB VAL A 12 2.453 2.943 -1.731 1.00 0.60 H new ATOM 0 HG11 VAL A 12 2.062 0.489 -1.552 1.00 0.74 H new ATOM 0 HG12 VAL A 12 3.758 0.886 -1.916 1.00 0.74 H new ATOM 0 HG13 VAL A 12 3.290 0.408 -0.267 1.00 0.74 H new ATOM 0 HG21 VAL A 12 0.702 1.887 -0.208 1.00 0.89 H new ATOM 0 HG22 VAL A 12 1.882 1.932 1.123 1.00 0.89 H new ATOM 0 HG23 VAL A 12 1.274 3.451 0.422 1.00 0.89 H new ATOM 184 N TYR A 13 6.344 2.844 -0.301 1.00 0.50 N ATOM 185 CA TYR A 13 7.670 2.642 -0.877 1.00 0.49 C ATOM 186 C TYR A 13 7.791 1.257 -1.525 1.00 0.54 C ATOM 187 O TYR A 13 7.089 0.328 -1.109 1.00 0.59 O ATOM 188 CB TYR A 13 8.705 2.801 0.239 1.00 0.63 C ATOM 189 CG TYR A 13 8.818 4.219 0.760 1.00 0.79 C ATOM 190 CD1 TYR A 13 9.260 5.249 -0.093 1.00 1.52 C ATOM 191 CD2 TYR A 13 8.513 4.505 2.102 1.00 1.95 C ATOM 192 CE1 TYR A 13 9.391 6.566 0.381 1.00 1.59 C ATOM 193 CE2 TYR A 13 8.662 5.814 2.585 1.00 2.19 C ATOM 194 CZ TYR A 13 9.095 6.848 1.731 1.00 1.37 C ATOM 195 OH TYR A 13 9.232 8.103 2.235 1.00 1.71 O ATOM 0 H TYR A 13 6.345 2.873 0.719 1.00 0.50 H new ATOM 0 HA TYR A 13 7.841 3.380 -1.661 1.00 0.49 H new ATOM 0 HB2 TYR A 13 8.443 2.139 1.064 1.00 0.63 H new ATOM 0 HB3 TYR A 13 9.679 2.479 -0.131 1.00 0.63 H new ATOM 0 HD1 TYR A 13 9.501 5.025 -1.122 1.00 1.52 H new ATOM 0 HD2 TYR A 13 8.166 3.721 2.758 1.00 1.95 H new ATOM 0 HE1 TYR A 13 9.715 7.354 -0.282 1.00 1.59 H new ATOM 0 HE2 TYR A 13 8.443 6.031 3.620 1.00 2.19 H new ATOM 0 HH TYR A 13 8.981 8.104 3.182 1.00 1.71 H new ATOM 205 N PRO A 14 8.716 1.067 -2.487 1.00 0.67 N ATOM 206 CA PRO A 14 8.813 -0.170 -3.251 1.00 0.85 C ATOM 207 C PRO A 14 9.306 -1.343 -2.408 1.00 0.94 C ATOM 208 O PRO A 14 8.869 -2.471 -2.631 1.00 1.61 O ATOM 209 CB PRO A 14 9.755 0.127 -4.423 1.00 1.12 C ATOM 210 CG PRO A 14 10.631 1.257 -3.890 1.00 1.01 C ATOM 211 CD PRO A 14 9.680 2.036 -2.988 1.00 0.78 C ATOM 0 HA PRO A 14 7.829 -0.480 -3.603 1.00 0.85 H new ATOM 0 HB2 PRO A 14 10.347 -0.747 -4.695 1.00 1.12 H new ATOM 0 HB3 PRO A 14 9.205 0.430 -5.314 1.00 1.12 H new ATOM 0 HG2 PRO A 14 11.489 0.875 -3.337 1.00 1.01 H new ATOM 0 HG3 PRO A 14 11.022 1.878 -4.696 1.00 1.01 H new ATOM 0 HD2 PRO A 14 10.220 2.509 -2.168 1.00 0.78 H new ATOM 0 HD3 PRO A 14 9.181 2.832 -3.542 1.00 0.78 H new ATOM 219 N THR A 15 10.168 -1.095 -1.422 1.00 1.18 N ATOM 220 CA THR A 15 10.608 -2.102 -0.469 1.00 1.34 C ATOM 221 C THR A 15 9.481 -2.547 0.477 1.00 1.31 C ATOM 222 O THR A 15 9.675 -3.495 1.238 1.00 1.65 O ATOM 223 CB THR A 15 11.846 -1.575 0.289 1.00 1.67 C ATOM 224 OG1 THR A 15 11.866 -0.155 0.389 1.00 2.05 O ATOM 225 CG2 THR A 15 13.122 -1.981 -0.452 1.00 3.33 C ATOM 0 H THR A 15 10.583 -0.177 -1.265 1.00 1.18 H new ATOM 0 HA THR A 15 10.891 -3.002 -1.015 1.00 1.34 H new ATOM 0 HB THR A 15 11.795 -2.007 1.289 1.00 1.67 H new ATOM 0 HG1 THR A 15 12.667 0.127 0.878 1.00 2.05 H new ATOM 0 HG21 THR A 15 13.991 -1.606 0.088 1.00 3.33 H new ATOM 0 HG22 THR A 15 13.175 -3.068 -0.516 1.00 3.33 H new ATOM 0 HG23 THR A 15 13.109 -1.559 -1.457 1.00 3.33 H new ATOM 233 N GLU A 16 8.309 -1.906 0.446 1.00 1.11 N ATOM 234 CA GLU A 16 7.118 -2.315 1.179 1.00 1.15 C ATOM 235 C GLU A 16 6.131 -2.923 0.165 1.00 1.45 C ATOM 236 O GLU A 16 6.036 -4.151 0.092 1.00 2.92 O ATOM 237 CB GLU A 16 6.665 -1.173 2.133 1.00 1.03 C ATOM 238 CG GLU A 16 5.256 -0.594 2.048 1.00 2.04 C ATOM 239 CD GLU A 16 4.281 -1.571 2.691 1.00 2.88 C ATOM 240 OE1 GLU A 16 3.842 -2.518 2.015 1.00 4.51 O ATOM 241 OE2 GLU A 16 4.053 -1.492 3.920 1.00 3.01 O ATOM 0 H GLU A 16 8.163 -1.062 -0.109 1.00 1.11 H new ATOM 0 HA GLU A 16 7.268 -3.124 1.894 1.00 1.15 H new ATOM 0 HB2 GLU A 16 6.801 -1.535 3.152 1.00 1.03 H new ATOM 0 HB3 GLU A 16 7.360 -0.345 1.993 1.00 1.03 H new ATOM 0 HG2 GLU A 16 5.213 0.370 2.555 1.00 2.04 H new ATOM 0 HG3 GLU A 16 4.983 -0.419 1.007 1.00 2.04 H new ATOM 248 N LYS A 17 5.487 -2.100 -0.670 1.00 0.81 N ATOM 249 CA LYS A 17 4.440 -2.433 -1.642 1.00 0.80 C ATOM 250 C LYS A 17 3.639 -3.713 -1.342 1.00 0.79 C ATOM 251 O LYS A 17 3.775 -4.705 -2.063 1.00 1.32 O ATOM 252 CB LYS A 17 5.023 -2.405 -3.077 1.00 0.99 C ATOM 253 CG LYS A 17 4.864 -1.023 -3.731 1.00 1.95 C ATOM 254 CD LYS A 17 5.420 -0.938 -5.160 1.00 2.25 C ATOM 255 CE LYS A 17 4.967 -2.037 -6.131 1.00 2.73 C ATOM 256 NZ LYS A 17 3.524 -2.004 -6.443 1.00 3.84 N ATOM 0 H LYS A 17 5.702 -1.103 -0.684 1.00 0.81 H new ATOM 0 HA LYS A 17 3.683 -1.654 -1.551 1.00 0.80 H new ATOM 0 HB2 LYS A 17 6.079 -2.673 -3.046 1.00 0.99 H new ATOM 0 HB3 LYS A 17 4.522 -3.156 -3.688 1.00 0.99 H new ATOM 0 HG2 LYS A 17 3.806 -0.760 -3.748 1.00 1.95 H new ATOM 0 HG3 LYS A 17 5.367 -0.280 -3.112 1.00 1.95 H new ATOM 0 HD2 LYS A 17 5.138 0.028 -5.580 1.00 2.25 H new ATOM 0 HD3 LYS A 17 6.508 -0.957 -5.106 1.00 2.25 H new ATOM 0 HE2 LYS A 17 5.531 -1.943 -7.059 1.00 2.73 H new ATOM 0 HE3 LYS A 17 5.214 -3.009 -5.704 1.00 2.73 H new ATOM 0 HZ1 LYS A 17 3.294 -2.774 -7.103 1.00 3.84 H new ATOM 0 HZ2 LYS A 17 2.977 -2.124 -5.567 1.00 3.84 H new ATOM 0 HZ3 LYS A 17 3.284 -1.091 -6.879 1.00 3.84 H new ATOM 270 N VAL A 18 2.728 -3.699 -0.367 1.00 0.67 N ATOM 271 CA VAL A 18 1.653 -4.677 -0.338 1.00 0.72 C ATOM 272 C VAL A 18 0.837 -4.474 -1.622 1.00 1.01 C ATOM 273 O VAL A 18 0.444 -3.345 -1.939 1.00 1.33 O ATOM 274 CB VAL A 18 0.779 -4.544 0.928 1.00 0.89 C ATOM 275 CG1 VAL A 18 -0.471 -5.435 0.887 1.00 1.38 C ATOM 276 CG2 VAL A 18 1.506 -4.968 2.202 1.00 1.85 C ATOM 0 H VAL A 18 2.717 -3.028 0.401 1.00 0.67 H new ATOM 0 HA VAL A 18 2.059 -5.688 -0.296 1.00 0.72 H new ATOM 0 HB VAL A 18 0.523 -3.485 0.942 1.00 0.89 H new ATOM 0 HG11 VAL A 18 -1.045 -5.298 1.803 1.00 1.38 H new ATOM 0 HG12 VAL A 18 -1.085 -5.161 0.029 1.00 1.38 H new ATOM 0 HG13 VAL A 18 -0.171 -6.479 0.799 1.00 1.38 H new ATOM 0 HG21 VAL A 18 0.840 -4.852 3.057 1.00 1.85 H new ATOM 0 HG22 VAL A 18 1.809 -6.012 2.118 1.00 1.85 H new ATOM 0 HG23 VAL A 18 2.388 -4.344 2.342 1.00 1.85 H new ATOM 286 N ASN A 19 0.548 -5.542 -2.368 1.00 1.12 N ATOM 287 CA ASN A 19 -0.421 -5.575 -3.450 1.00 1.38 C ATOM 288 C ASN A 19 -1.282 -6.794 -3.157 1.00 0.98 C ATOM 289 O ASN A 19 -0.783 -7.917 -3.229 1.00 1.66 O ATOM 290 CB ASN A 19 0.221 -5.719 -4.842 1.00 2.28 C ATOM 291 CG ASN A 19 1.668 -6.187 -4.898 1.00 2.79 C ATOM 292 OD1 ASN A 19 1.951 -7.365 -5.094 1.00 3.38 O ATOM 293 ND2 ASN A 19 2.623 -5.292 -4.732 1.00 3.94 N ATOM 0 H ASN A 19 1.005 -6.442 -2.224 1.00 1.12 H new ATOM 0 HA ASN A 19 -0.977 -4.638 -3.486 1.00 1.38 H new ATOM 0 HB2 ASN A 19 -0.382 -6.418 -5.421 1.00 2.28 H new ATOM 0 HB3 ASN A 19 0.159 -4.753 -5.344 1.00 2.28 H new ATOM 0 HD21 ASN A 19 3.601 -5.578 -4.766 1.00 3.94 H new ATOM 0 HD22 ASN A 19 2.383 -4.314 -4.569 1.00 3.94 H new ATOM 300 N CYS A 20 -2.551 -6.589 -2.801 1.00 1.06 N ATOM 301 CA CYS A 20 -3.470 -7.667 -2.396 1.00 1.46 C ATOM 302 C CYS A 20 -4.839 -7.525 -3.052 1.00 1.88 C ATOM 303 O CYS A 20 -5.809 -8.137 -2.623 1.00 3.37 O ATOM 304 CB CYS A 20 -3.604 -7.724 -0.871 1.00 2.43 C ATOM 305 SG CYS A 20 -2.018 -8.203 -0.154 1.00 3.87 S ATOM 0 H CYS A 20 -2.979 -5.663 -2.784 1.00 1.06 H new ATOM 0 HA CYS A 20 -3.039 -8.606 -2.742 1.00 1.46 H new ATOM 0 HB2 CYS A 20 -3.913 -6.753 -0.484 1.00 2.43 H new ATOM 0 HB3 CYS A 20 -4.376 -8.440 -0.588 1.00 2.43 H new ATOM 0 HG CYS A 20 -2.191 -8.556 1.085 1.00 3.87 H new ATOM 311 N LEU A 21 -4.893 -6.674 -4.067 1.00 1.42 N ATOM 312 CA LEU A 21 -5.963 -6.432 -5.012 1.00 1.49 C ATOM 313 C LEU A 21 -5.220 -5.959 -6.265 1.00 1.30 C ATOM 314 O LEU A 21 -4.030 -6.262 -6.426 1.00 2.25 O ATOM 315 CB LEU A 21 -6.959 -5.411 -4.412 1.00 2.04 C ATOM 316 CG LEU A 21 -8.162 -6.103 -3.747 1.00 2.07 C ATOM 317 CD1 LEU A 21 -8.939 -5.093 -2.910 1.00 2.91 C ATOM 318 CD2 LEU A 21 -9.098 -6.733 -4.778 1.00 1.74 C ATOM 0 H LEU A 21 -4.095 -6.071 -4.266 1.00 1.42 H new ATOM 0 HA LEU A 21 -6.587 -7.293 -5.251 1.00 1.49 H new ATOM 0 HB2 LEU A 21 -6.445 -4.792 -3.677 1.00 2.04 H new ATOM 0 HB3 LEU A 21 -7.313 -4.745 -5.198 1.00 2.04 H new ATOM 0 HG LEU A 21 -7.775 -6.900 -3.112 1.00 2.07 H new ATOM 0 HD11 LEU A 21 -9.790 -5.587 -2.441 1.00 2.91 H new ATOM 0 HD12 LEU A 21 -8.288 -4.682 -2.139 1.00 2.91 H new ATOM 0 HD13 LEU A 21 -9.296 -4.287 -3.551 1.00 2.91 H new ATOM 0 HD21 LEU A 21 -9.934 -7.211 -4.267 1.00 1.74 H new ATOM 0 HD22 LEU A 21 -9.476 -5.960 -5.447 1.00 1.74 H new ATOM 0 HD23 LEU A 21 -8.553 -7.478 -5.357 1.00 1.74 H new ATOM 330 N ASP A 22 -5.853 -5.159 -7.113 1.00 0.77 N ATOM 331 CA ASP A 22 -5.167 -4.405 -8.162 1.00 0.89 C ATOM 332 C ASP A 22 -4.583 -3.089 -7.613 1.00 0.79 C ATOM 333 O ASP A 22 -4.050 -2.286 -8.384 1.00 1.08 O ATOM 334 CB ASP A 22 -6.098 -4.173 -9.367 1.00 1.30 C ATOM 335 CG ASP A 22 -6.840 -2.833 -9.362 1.00 2.16 C ATOM 336 OD1 ASP A 22 -7.475 -2.479 -8.345 1.00 3.28 O ATOM 337 OD2 ASP A 22 -6.836 -2.149 -10.418 1.00 3.11 O ATOM 0 H ASP A 22 -6.862 -5.012 -7.095 1.00 0.77 H new ATOM 0 HA ASP A 22 -4.324 -4.999 -8.515 1.00 0.89 H new ATOM 0 HB2 ASP A 22 -5.508 -4.241 -10.281 1.00 1.30 H new ATOM 0 HB3 ASP A 22 -6.832 -4.978 -9.400 1.00 1.30 H new ATOM 342 N LYS A 23 -4.621 -2.870 -6.289 1.00 0.73 N ATOM 343 CA LYS A 23 -4.186 -1.646 -5.614 1.00 0.79 C ATOM 344 C LYS A 23 -3.179 -1.949 -4.508 1.00 0.73 C ATOM 345 O LYS A 23 -2.922 -3.114 -4.182 1.00 0.79 O ATOM 346 CB LYS A 23 -5.379 -0.790 -5.138 1.00 1.19 C ATOM 347 CG LYS A 23 -6.574 -1.553 -4.535 1.00 1.29 C ATOM 348 CD LYS A 23 -7.677 -0.589 -4.053 1.00 2.18 C ATOM 349 CE LYS A 23 -8.873 -0.470 -5.004 1.00 2.19 C ATOM 350 NZ LYS A 23 -9.813 -1.606 -4.901 1.00 3.03 N ATOM 0 H LYS A 23 -4.971 -3.572 -5.637 1.00 0.73 H new ATOM 0 HA LYS A 23 -3.661 -1.032 -6.346 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -5.015 -0.082 -4.393 1.00 1.19 H new ATOM 0 HB3 LYS A 23 -5.739 -0.206 -5.985 1.00 1.19 H new ATOM 0 HG2 LYS A 23 -6.985 -2.234 -5.280 1.00 1.29 H new ATOM 0 HG3 LYS A 23 -6.232 -2.163 -3.699 1.00 1.29 H new ATOM 0 HD2 LYS A 23 -8.035 -0.923 -3.079 1.00 2.18 H new ATOM 0 HD3 LYS A 23 -7.242 0.400 -3.911 1.00 2.18 H new ATOM 0 HE2 LYS A 23 -9.407 0.456 -4.792 1.00 2.19 H new ATOM 0 HE3 LYS A 23 -8.509 -0.400 -6.029 1.00 2.19 H new ATOM 0 HZ1 LYS A 23 -10.599 -1.468 -5.568 1.00 3.03 H new ATOM 0 HZ2 LYS A 23 -9.316 -2.490 -5.131 1.00 3.03 H new ATOM 0 HZ3 LYS A 23 -10.187 -1.661 -3.932 1.00 3.03 H new ATOM 364 N PHE A 24 -2.647 -0.872 -3.937 1.00 0.78 N ATOM 365 CA PHE A 24 -1.440 -0.840 -3.110 1.00 0.75 C ATOM 366 C PHE A 24 -1.824 -0.475 -1.684 1.00 0.68 C ATOM 367 O PHE A 24 -2.707 0.357 -1.482 1.00 0.84 O ATOM 368 CB PHE A 24 -0.402 0.194 -3.613 1.00 1.05 C ATOM 369 CG PHE A 24 -0.741 0.992 -4.860 1.00 2.06 C ATOM 370 CD1 PHE A 24 -1.779 1.945 -4.835 1.00 3.89 C ATOM 371 CD2 PHE A 24 0.019 0.821 -6.031 1.00 2.00 C ATOM 372 CE1 PHE A 24 -2.083 2.684 -5.992 1.00 5.04 C ATOM 373 CE2 PHE A 24 -0.283 1.560 -7.186 1.00 3.01 C ATOM 374 CZ PHE A 24 -1.339 2.484 -7.168 1.00 4.43 C ATOM 0 H PHE A 24 -3.067 0.052 -4.043 1.00 0.78 H new ATOM 0 HA PHE A 24 -0.985 -1.829 -3.163 1.00 0.75 H new ATOM 0 HB2 PHE A 24 -0.215 0.901 -2.804 1.00 1.05 H new ATOM 0 HB3 PHE A 24 0.534 -0.334 -3.798 1.00 1.05 H new ATOM 0 HD1 PHE A 24 -2.341 2.108 -3.927 1.00 3.89 H new ATOM 0 HD2 PHE A 24 0.839 0.118 -6.042 1.00 2.00 H new ATOM 0 HE1 PHE A 24 -2.887 3.405 -5.977 1.00 5.04 H new ATOM 0 HE2 PHE A 24 0.296 1.418 -8.086 1.00 3.01 H new ATOM 0 HZ PHE A 24 -1.581 3.043 -8.060 1.00 4.43 H new ATOM 384 N TRP A 25 -1.169 -1.105 -0.711 1.00 0.51 N ATOM 385 CA TRP A 25 -1.413 -0.917 0.714 1.00 0.46 C ATOM 386 C TRP A 25 -0.080 -0.821 1.458 1.00 0.46 C ATOM 387 O TRP A 25 0.984 -0.928 0.844 1.00 0.65 O ATOM 388 CB TRP A 25 -2.266 -2.094 1.221 1.00 0.41 C ATOM 389 CG TRP A 25 -3.413 -2.474 0.334 1.00 0.46 C ATOM 390 CD1 TRP A 25 -3.380 -3.363 -0.685 1.00 0.51 C ATOM 391 CD2 TRP A 25 -4.746 -1.908 0.324 1.00 0.53 C ATOM 392 NE1 TRP A 25 -4.607 -3.386 -1.319 1.00 0.58 N ATOM 393 CE2 TRP A 25 -5.497 -2.519 -0.719 1.00 0.58 C ATOM 394 CE3 TRP A 25 -5.383 -0.925 1.097 1.00 0.68 C ATOM 395 CZ2 TRP A 25 -6.842 -2.198 -0.948 1.00 0.71 C ATOM 396 CZ3 TRP A 25 -6.727 -0.584 0.868 1.00 0.85 C ATOM 397 CH2 TRP A 25 -7.456 -1.218 -0.152 1.00 0.84 C ATOM 0 H TRP A 25 -0.430 -1.782 -0.901 1.00 0.51 H new ATOM 0 HA TRP A 25 -1.955 0.011 0.895 1.00 0.46 H new ATOM 0 HB2 TRP A 25 -1.620 -2.963 1.347 1.00 0.41 H new ATOM 0 HB3 TRP A 25 -2.657 -1.842 2.207 1.00 0.41 H new ATOM 0 HD1 TRP A 25 -2.525 -3.963 -0.961 1.00 0.51 H new ATOM 0 HE1 TRP A 25 -4.827 -3.969 -2.127 1.00 0.58 H new ATOM 0 HE3 TRP A 25 -4.832 -0.423 1.879 1.00 0.68 H new ATOM 0 HZ2 TRP A 25 -7.399 -2.698 -1.727 1.00 0.71 H new ATOM 0 HZ3 TRP A 25 -7.202 0.169 1.479 1.00 0.85 H new ATOM 0 HH2 TRP A 25 -8.488 -0.952 -0.324 1.00 0.84 H new ATOM 408 N HIS A 26 -0.146 -0.692 2.784 1.00 0.54 N ATOM 409 CA HIS A 26 0.961 -1.038 3.675 1.00 0.50 C ATOM 410 C HIS A 26 0.662 -2.384 4.315 1.00 0.47 C ATOM 411 O HIS A 26 -0.501 -2.798 4.306 1.00 0.48 O ATOM 412 CB HIS A 26 1.163 -0.015 4.801 1.00 0.56 C ATOM 413 CG HIS A 26 1.595 1.321 4.297 1.00 0.59 C ATOM 414 ND1 HIS A 26 0.775 2.432 4.184 1.00 0.51 N ATOM 415 CD2 HIS A 26 2.851 1.634 3.863 1.00 0.69 C ATOM 416 CE1 HIS A 26 1.541 3.393 3.658 1.00 0.53 C ATOM 417 NE2 HIS A 26 2.789 2.943 3.447 1.00 0.64 N ATOM 0 H HIS A 26 -0.972 -0.343 3.271 1.00 0.54 H new ATOM 0 HA HIS A 26 1.869 -1.058 3.072 1.00 0.50 H new ATOM 0 HB2 HIS A 26 0.232 0.095 5.357 1.00 0.56 H new ATOM 0 HB3 HIS A 26 1.909 -0.393 5.500 1.00 0.56 H new ATOM 0 HD2 HIS A 26 3.715 0.987 3.849 1.00 0.69 H new ATOM 0 HE1 HIS A 26 1.203 4.394 3.433 1.00 0.53 H new ATOM 0 HE2 HIS A 26 3.558 3.480 3.047 1.00 0.64 H new ATOM 425 N LYS A 27 1.664 -2.987 4.972 1.00 0.51 N ATOM 426 CA LYS A 27 1.531 -4.229 5.756 1.00 0.57 C ATOM 427 C LYS A 27 0.167 -4.339 6.453 1.00 0.71 C ATOM 428 O LYS A 27 -0.612 -5.228 6.113 1.00 0.83 O ATOM 429 CB LYS A 27 2.688 -4.337 6.764 1.00 0.74 C ATOM 430 CG LYS A 27 2.757 -5.681 7.509 1.00 1.54 C ATOM 431 CD LYS A 27 3.519 -5.509 8.828 1.00 2.71 C ATOM 432 CE LYS A 27 3.781 -6.835 9.549 1.00 3.54 C ATOM 433 NZ LYS A 27 4.979 -7.537 9.044 1.00 3.78 N ATOM 0 H LYS A 27 2.614 -2.617 4.974 1.00 0.51 H new ATOM 0 HA LYS A 27 1.586 -5.069 5.063 1.00 0.57 H new ATOM 0 HB2 LYS A 27 3.629 -4.179 6.237 1.00 0.74 H new ATOM 0 HB3 LYS A 27 2.593 -3.534 7.495 1.00 0.74 H new ATOM 0 HG2 LYS A 27 1.750 -6.049 7.706 1.00 1.54 H new ATOM 0 HG3 LYS A 27 3.253 -6.426 6.887 1.00 1.54 H new ATOM 0 HD2 LYS A 27 4.471 -5.016 8.629 1.00 2.71 H new ATOM 0 HD3 LYS A 27 2.951 -4.851 9.486 1.00 2.71 H new ATOM 0 HE2 LYS A 27 3.900 -6.645 10.616 1.00 3.54 H new ATOM 0 HE3 LYS A 27 2.912 -7.483 9.435 1.00 3.54 H new ATOM 0 HZ1 LYS A 27 5.107 -8.426 9.568 1.00 3.78 H new ATOM 0 HZ2 LYS A 27 4.859 -7.745 8.032 1.00 3.78 H new ATOM 0 HZ3 LYS A 27 5.816 -6.934 9.176 1.00 3.78 H new ATOM 447 N ALA A 28 -0.105 -3.474 7.435 1.00 0.87 N ATOM 448 CA ALA A 28 -1.316 -3.518 8.254 1.00 1.09 C ATOM 449 C ALA A 28 -2.477 -2.677 7.704 1.00 0.82 C ATOM 450 O ALA A 28 -3.524 -2.626 8.355 1.00 0.92 O ATOM 451 CB ALA A 28 -0.985 -3.107 9.692 1.00 1.54 C ATOM 0 H ALA A 28 0.523 -2.710 7.686 1.00 0.87 H new ATOM 0 HA ALA A 28 -1.667 -4.550 8.229 1.00 1.09 H new ATOM 0 HB1 ALA A 28 -1.890 -3.141 10.298 1.00 1.54 H new ATOM 0 HB2 ALA A 28 -0.246 -3.793 10.105 1.00 1.54 H new ATOM 0 HB3 ALA A 28 -0.583 -2.094 9.697 1.00 1.54 H new ATOM 457 N CYS A 29 -2.326 -2.023 6.546 1.00 0.57 N ATOM 458 CA CYS A 29 -3.385 -1.252 5.893 1.00 0.52 C ATOM 459 C CYS A 29 -4.140 -2.113 4.862 1.00 0.51 C ATOM 460 O CYS A 29 -4.959 -1.568 4.124 1.00 0.65 O ATOM 461 CB CYS A 29 -2.784 -0.023 5.189 1.00 0.49 C ATOM 462 SG CYS A 29 -2.210 1.276 6.331 1.00 0.54 S ATOM 0 H CYS A 29 -1.447 -2.016 6.029 1.00 0.57 H new ATOM 0 HA CYS A 29 -4.089 -0.929 6.660 1.00 0.52 H new ATOM 0 HB2 CYS A 29 -1.946 -0.345 4.570 1.00 0.49 H new ATOM 0 HB3 CYS A 29 -3.532 0.401 4.519 1.00 0.49 H new ATOM 467 N PHE A 30 -3.874 -3.425 4.798 1.00 0.74 N ATOM 468 CA PHE A 30 -4.453 -4.395 3.868 1.00 0.64 C ATOM 469 C PHE A 30 -5.909 -4.063 3.546 1.00 1.33 C ATOM 470 O PHE A 30 -6.354 -4.241 2.412 1.00 3.03 O ATOM 471 CB PHE A 30 -4.340 -5.796 4.488 1.00 1.59 C ATOM 472 CG PHE A 30 -4.764 -6.950 3.599 1.00 1.45 C ATOM 473 CD1 PHE A 30 -6.120 -7.156 3.274 1.00 2.57 C ATOM 474 CD2 PHE A 30 -3.794 -7.844 3.111 1.00 2.26 C ATOM 475 CE1 PHE A 30 -6.486 -8.171 2.378 1.00 2.37 C ATOM 476 CE2 PHE A 30 -4.171 -8.900 2.266 1.00 2.42 C ATOM 477 CZ PHE A 30 -5.507 -9.030 1.858 1.00 1.35 C ATOM 478 OXT PHE A 30 -6.608 -3.611 4.479 1.00 1.50 O ATOM 0 H PHE A 30 -3.207 -3.861 5.435 1.00 0.74 H new ATOM 0 HA PHE A 30 -3.904 -4.359 2.927 1.00 0.64 H new ATOM 0 HB2 PHE A 30 -3.305 -5.956 4.790 1.00 1.59 H new ATOM 0 HB3 PHE A 30 -4.944 -5.821 5.395 1.00 1.59 H new ATOM 0 HD1 PHE A 30 -6.880 -6.530 3.717 1.00 2.57 H new ATOM 0 HD2 PHE A 30 -2.757 -7.718 3.387 1.00 2.26 H new ATOM 0 HE1 PHE A 30 -7.520 -8.291 2.089 1.00 2.37 H new ATOM 0 HE2 PHE A 30 -3.432 -9.613 1.930 1.00 2.42 H new ATOM 0 HZ PHE A 30 -5.782 -9.792 1.143 1.00 1.35 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -1.148 2.693 4.799 1.00 0.49 ZN