USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 149 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 ASN : amide:sc= -2.35 K(o=-2.4,f=-0.77) USER MOD Single : A 1 ASN N :NH3+ 153:sc= 0.0287 (180deg=-0.284) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -166:sc=-0.00105 (180deg=-0.0452) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -1.967 -5.734 -7.112 1.00 1.00 N ATOM 2 CA ASN A 1 -1.725 -4.972 -5.860 1.00 1.00 C ATOM 3 C ASN A 1 -2.564 -5.520 -4.710 1.00 1.00 C ATOM 4 O ASN A 1 -3.591 -6.161 -4.930 1.00 1.00 O ATOM 5 CB ASN A 1 -2.066 -3.501 -6.109 1.00 1.00 C ATOM 6 CG ASN A 1 -3.421 -3.325 -6.766 1.00 1.00 C ATOM 7 OD1 ASN A 1 -3.512 -3.001 -7.950 1.00 1.00 O ATOM 8 ND2 ASN A 1 -4.484 -3.538 -5.998 1.00 1.00 N ATOM 0 H1 ASN A 1 -1.782 -5.122 -7.932 1.00 1.00 H new ATOM 0 H2 ASN A 1 -1.333 -6.558 -7.145 1.00 1.00 H new ATOM 0 H3 ASN A 1 -2.955 -6.057 -7.137 1.00 1.00 H new ATOM 0 HA ASN A 1 -0.677 -5.072 -5.578 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -2.052 -2.962 -5.162 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -1.298 -3.055 -6.741 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -5.422 -3.434 -6.385 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -4.362 -3.805 -5.021 1.00 1.00 H new ATOM 17 N ASP A 2 -2.120 -5.265 -3.484 1.00 1.00 N ATOM 18 CA ASP A 2 -2.832 -5.734 -2.301 1.00 1.00 C ATOM 19 C ASP A 2 -3.852 -4.698 -1.834 1.00 1.00 C ATOM 20 O ASP A 2 -3.603 -3.493 -1.905 1.00 1.00 O ATOM 21 CB ASP A 2 -1.846 -6.042 -1.173 1.00 1.00 C ATOM 22 CG ASP A 2 -0.846 -7.117 -1.558 1.00 1.00 C ATOM 23 OD1 ASP A 2 -0.162 -6.948 -2.590 1.00 1.00 O ATOM 24 OD2 ASP A 2 -0.747 -8.124 -0.828 1.00 1.00 O ATOM 0 H ASP A 2 -1.271 -4.736 -3.284 1.00 1.00 H new ATOM 0 HA ASP A 2 -3.364 -6.648 -2.566 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.311 -5.132 -0.903 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -2.397 -6.362 -0.289 1.00 1.00 H new ATOM 29 N PRO A 3 -5.018 -5.154 -1.343 1.00 1.00 N ATOM 30 CA PRO A 3 -6.075 -4.258 -0.860 1.00 1.00 C ATOM 31 C PRO A 3 -5.590 -3.364 0.265 1.00 1.00 C ATOM 32 O PRO A 3 -5.973 -2.199 0.363 1.00 1.00 O ATOM 33 CB PRO A 3 -7.165 -5.213 -0.355 1.00 1.00 C ATOM 34 CG PRO A 3 -6.486 -6.528 -0.180 1.00 1.00 C ATOM 35 CD PRO A 3 -5.397 -6.569 -1.212 1.00 1.00 C ATOM 0 HA PRO A 3 -6.422 -3.581 -1.641 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.591 -4.862 0.585 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -7.985 -5.286 -1.069 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.076 -6.625 0.825 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -7.187 -7.351 -0.319 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.557 -7.184 -0.889 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.750 -6.982 -2.157 1.00 1.00 H new ATOM 43 N CYS A 4 -4.742 -3.924 1.104 1.00 1.00 N ATOM 44 CA CYS A 4 -4.180 -3.194 2.233 1.00 1.00 C ATOM 45 C CYS A 4 -3.360 -2.007 1.739 1.00 1.00 C ATOM 46 O CYS A 4 -3.723 -0.853 1.966 1.00 1.00 O ATOM 47 CB CYS A 4 -3.326 -4.139 3.094 1.00 1.00 C ATOM 48 SG CYS A 4 -1.878 -3.371 3.901 1.00 1.00 S ATOM 0 H CYS A 4 -4.422 -4.890 1.028 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.991 -2.808 2.850 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.962 -4.574 3.865 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -2.978 -4.960 2.467 1.00 1.00 H new ATOM 53 N GLU A 5 -2.260 -2.296 1.052 1.00 1.00 N ATOM 54 CA GLU A 5 -1.403 -1.247 0.516 1.00 1.00 C ATOM 55 C GLU A 5 -2.216 -0.300 -0.361 1.00 1.00 C ATOM 56 O GLU A 5 -1.904 0.885 -0.467 1.00 1.00 O ATOM 57 CB GLU A 5 -0.253 -1.858 -0.286 1.00 1.00 C ATOM 58 CG GLU A 5 0.530 -2.915 0.476 1.00 1.00 C ATOM 59 CD GLU A 5 1.018 -4.037 -0.419 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.484 -3.742 -1.539 1.00 1.00 O ATOM 61 OE2 GLU A 5 0.934 -5.210 0.001 1.00 1.00 O ATOM 0 H GLU A 5 -1.942 -3.245 0.854 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.983 -0.680 1.347 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.653 -2.302 -1.198 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.428 -1.063 -0.591 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.385 -2.447 0.964 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.099 -3.331 1.263 1.00 1.00 H new ATOM 68 N GLU A 6 -3.271 -0.829 -0.978 1.00 1.00 N ATOM 69 CA GLU A 6 -4.137 -0.027 -1.833 1.00 1.00 C ATOM 70 C GLU A 6 -4.921 0.981 -1.002 1.00 1.00 C ATOM 71 O GLU A 6 -4.922 2.179 -1.293 1.00 1.00 O ATOM 72 CB GLU A 6 -5.101 -0.927 -2.611 1.00 1.00 C ATOM 73 CG GLU A 6 -4.701 -1.137 -4.063 1.00 1.00 C ATOM 74 CD GLU A 6 -4.959 0.085 -4.921 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.136 0.349 -5.241 1.00 1.00 O ATOM 76 OE2 GLU A 6 -3.982 0.780 -5.274 1.00 1.00 O ATOM 0 H GLU A 6 -3.545 -1.809 -0.901 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.512 0.515 -2.543 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.160 -1.896 -2.115 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.099 -0.491 -2.577 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -3.643 -1.393 -4.111 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.253 -1.985 -4.469 1.00 1.00 H new ATOM 83 N VAL A 7 -5.573 0.487 0.043 1.00 1.00 N ATOM 84 CA VAL A 7 -6.348 1.338 0.930 1.00 1.00 C ATOM 85 C VAL A 7 -5.428 2.300 1.666 1.00 1.00 C ATOM 86 O VAL A 7 -5.804 3.432 1.975 1.00 1.00 O ATOM 87 CB VAL A 7 -7.141 0.499 1.945 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.805 1.385 2.991 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.174 -0.361 1.233 1.00 1.00 C ATOM 0 H VAL A 7 -5.579 -0.501 0.295 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.055 1.905 0.324 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.441 -0.158 2.461 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.359 0.764 3.695 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.042 1.950 3.527 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.490 2.076 2.500 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.726 -0.948 1.967 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.866 0.279 0.686 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.671 -1.031 0.536 1.00 1.00 H new ATOM 99 N CYS A 8 -4.215 1.837 1.935 1.00 1.00 N ATOM 100 CA CYS A 8 -3.219 2.641 2.626 1.00 1.00 C ATOM 101 C CYS A 8 -2.584 3.636 1.659 1.00 1.00 C ATOM 102 O CYS A 8 -2.214 4.744 2.047 1.00 1.00 O ATOM 103 CB CYS A 8 -2.164 1.720 3.256 1.00 1.00 C ATOM 104 SG CYS A 8 -0.444 2.324 3.185 1.00 1.00 S ATOM 0 H CYS A 8 -3.896 0.902 1.683 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.696 3.212 3.423 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.429 1.555 4.300 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.210 0.751 2.759 1.00 1.00 H new ATOM 109 N ILE A 9 -2.473 3.237 0.397 1.00 1.00 N ATOM 110 CA ILE A 9 -1.895 4.098 -0.624 1.00 1.00 C ATOM 111 C ILE A 9 -2.818 5.281 -0.901 1.00 1.00 C ATOM 112 O ILE A 9 -2.366 6.414 -1.058 1.00 1.00 O ATOM 113 CB ILE A 9 -1.619 3.319 -1.928 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.230 2.688 -1.859 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.729 4.221 -3.154 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.163 1.316 -2.480 1.00 1.00 C ATOM 0 H ILE A 9 -2.776 2.324 0.058 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.942 4.470 -0.248 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.373 2.538 -2.027 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.483 3.341 -2.362 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.079 2.622 -0.816 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.528 3.639 -4.053 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.734 4.639 -3.209 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.003 5.030 -3.077 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.852 0.928 -2.396 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.851 0.648 -1.962 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.441 1.379 -3.532 1.00 1.00 H new ATOM 128 N GLN A 10 -4.116 5.006 -0.953 1.00 1.00 N ATOM 129 CA GLN A 10 -5.106 6.047 -1.203 1.00 1.00 C ATOM 130 C GLN A 10 -5.282 6.943 0.022 1.00 1.00 C ATOM 131 O GLN A 10 -5.825 8.042 -0.077 1.00 1.00 O ATOM 132 CB GLN A 10 -6.447 5.422 -1.589 1.00 1.00 C ATOM 133 CG GLN A 10 -6.603 5.193 -3.083 1.00 1.00 C ATOM 134 CD GLN A 10 -8.037 4.907 -3.480 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.750 4.173 -2.794 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.469 5.483 -4.596 1.00 1.00 N ATOM 0 H GLN A 10 -4.507 4.073 -0.826 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.747 6.661 -2.029 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.557 4.470 -1.070 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.253 6.069 -1.243 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.249 6.072 -3.621 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.972 4.358 -3.387 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.845 6.084 -5.134 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.425 5.324 -4.915 1.00 1.00 H new ATOM 145 N HIS A 11 -4.822 6.467 1.177 1.00 1.00 N ATOM 146 CA HIS A 11 -4.935 7.230 2.416 1.00 1.00 C ATOM 147 C HIS A 11 -3.611 7.896 2.780 1.00 1.00 C ATOM 148 O HIS A 11 -3.590 8.927 3.451 1.00 1.00 O ATOM 149 CB HIS A 11 -5.389 6.320 3.560 1.00 1.00 C ATOM 150 CG HIS A 11 -6.876 6.188 3.668 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.535 6.085 4.875 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.835 6.143 2.713 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.835 5.981 4.658 1.00 1.00 C ATOM 154 NE2 HIS A 11 -9.042 6.015 3.354 1.00 1.00 N ATOM 0 H HIS A 11 -4.369 5.559 1.280 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.679 8.011 2.259 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.954 5.330 3.420 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.998 6.710 4.500 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.679 6.198 1.646 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.597 5.885 5.417 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.952 5.956 2.897 1.00 1.00 H new ATOM 163 N THR A 12 -2.506 7.299 2.341 1.00 1.00 N ATOM 164 CA THR A 12 -1.181 7.839 2.634 1.00 1.00 C ATOM 165 C THR A 12 -0.429 8.191 1.355 1.00 1.00 C ATOM 166 O THR A 12 0.131 9.280 1.232 1.00 1.00 O ATOM 167 CB THR A 12 -0.371 6.836 3.456 1.00 1.00 C ATOM 168 OG1 THR A 12 -1.072 6.467 4.630 1.00 1.00 O ATOM 169 CG2 THR A 12 0.984 7.363 3.876 1.00 1.00 C ATOM 0 H THR A 12 -2.501 6.445 1.783 1.00 1.00 H new ATOM 0 HA THR A 12 -1.314 8.754 3.211 1.00 1.00 H new ATOM 0 HB THR A 12 -0.222 5.978 2.800 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.538 5.824 5.141 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.507 6.602 4.456 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.569 7.610 2.990 1.00 1.00 H new ATOM 0 HG23 THR A 12 0.854 8.257 4.485 1.00 1.00 H new ATOM 177 N GLY A 13 -0.421 7.262 0.409 1.00 1.00 N ATOM 178 CA GLY A 13 0.264 7.486 -0.844 1.00 1.00 C ATOM 179 C GLY A 13 1.577 6.734 -0.935 1.00 1.00 C ATOM 180 O GLY A 13 2.023 6.379 -2.026 1.00 1.00 O ATOM 0 H GLY A 13 -0.879 6.354 0.490 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.383 7.181 -1.667 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.452 8.553 -0.965 1.00 1.00 H new ATOM 184 N ASP A 14 2.198 6.490 0.215 1.00 1.00 N ATOM 185 CA ASP A 14 3.467 5.773 0.262 1.00 1.00 C ATOM 186 C ASP A 14 3.286 4.332 -0.185 1.00 1.00 C ATOM 187 O ASP A 14 3.101 3.424 0.627 1.00 1.00 O ATOM 188 CB ASP A 14 4.041 5.818 1.668 1.00 1.00 C ATOM 189 CG ASP A 14 5.405 6.478 1.721 1.00 1.00 C ATOM 190 OD1 ASP A 14 6.162 6.356 0.735 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.717 7.116 2.749 1.00 1.00 O ATOM 0 H ASP A 14 1.843 6.778 1.127 1.00 1.00 H new ATOM 0 HA ASP A 14 4.164 6.260 -0.421 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.354 6.359 2.319 1.00 1.00 H new ATOM 0 HB3 ASP A 14 4.117 4.803 2.058 1.00 1.00 H new ATOM 196 N VAL A 15 3.337 4.146 -1.487 1.00 1.00 N ATOM 197 CA VAL A 15 3.175 2.832 -2.090 1.00 1.00 C ATOM 198 C VAL A 15 4.267 1.870 -1.644 1.00 1.00 C ATOM 199 O VAL A 15 4.026 0.980 -0.832 1.00 1.00 O ATOM 200 CB VAL A 15 3.174 2.926 -3.625 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.006 1.552 -4.257 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.087 3.876 -4.105 1.00 1.00 C ATOM 0 H VAL A 15 3.491 4.897 -2.160 1.00 1.00 H new ATOM 0 HA VAL A 15 2.213 2.446 -1.752 1.00 1.00 H new ATOM 0 HB VAL A 15 4.139 3.324 -3.938 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.009 1.648 -5.343 1.00 1.00 H new ATOM 0 HG12 VAL A 15 3.828 0.906 -3.948 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.061 1.116 -3.934 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.104 3.928 -5.194 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.114 3.513 -3.774 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.263 4.869 -3.692 1.00 1.00 H new ATOM 212 N LYS A 16 5.465 2.050 -2.185 1.00 1.00 N ATOM 213 CA LYS A 16 6.595 1.190 -1.847 1.00 1.00 C ATOM 214 C LYS A 16 6.723 1.015 -0.338 1.00 1.00 C ATOM 215 O LYS A 16 7.199 -0.016 0.139 1.00 1.00 O ATOM 216 CB LYS A 16 7.891 1.767 -2.418 1.00 1.00 C ATOM 217 CG LYS A 16 8.148 3.209 -2.011 1.00 1.00 C ATOM 218 CD LYS A 16 9.052 3.294 -0.790 1.00 1.00 C ATOM 219 CE LYS A 16 10.200 4.266 -1.011 1.00 1.00 C ATOM 220 NZ LYS A 16 11.174 3.756 -2.016 1.00 1.00 N ATOM 0 H LYS A 16 5.681 2.784 -2.860 1.00 1.00 H new ATOM 0 HA LYS A 16 6.414 0.211 -2.290 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.728 1.151 -2.090 1.00 1.00 H new ATOM 0 HB3 LYS A 16 7.858 1.706 -3.506 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.606 3.746 -2.842 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.200 3.702 -1.797 1.00 1.00 H new ATOM 0 HD2 LYS A 16 8.468 3.610 0.075 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.450 2.305 -0.562 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.804 5.226 -1.343 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.713 4.443 -0.066 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.048 4.317 -1.968 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.391 2.759 -1.814 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.764 3.835 -2.968 1.00 1.00 H new ATOM 234 N ALA A 17 6.292 2.024 0.411 1.00 1.00 N ATOM 235 CA ALA A 17 6.358 1.968 1.862 1.00 1.00 C ATOM 236 C ALA A 17 5.404 0.918 2.409 1.00 1.00 C ATOM 237 O ALA A 17 5.808 0.037 3.168 1.00 1.00 O ATOM 238 CB ALA A 17 6.060 3.333 2.465 1.00 1.00 C ATOM 0 H ALA A 17 5.895 2.886 0.037 1.00 1.00 H new ATOM 0 HA ALA A 17 7.371 1.682 2.145 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.114 3.270 3.552 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.792 4.057 2.106 1.00 1.00 H new ATOM 0 HB3 ALA A 17 5.060 3.651 2.169 1.00 1.00 H new ATOM 244 N CYS A 18 4.140 1.002 2.012 1.00 1.00 N ATOM 245 CA CYS A 18 3.149 0.037 2.465 1.00 1.00 C ATOM 246 C CYS A 18 3.411 -1.321 1.835 1.00 1.00 C ATOM 247 O CYS A 18 3.104 -2.361 2.415 1.00 1.00 O ATOM 248 CB CYS A 18 1.743 0.504 2.112 1.00 1.00 C ATOM 249 SG CYS A 18 0.641 0.650 3.554 1.00 1.00 S ATOM 0 H CYS A 18 3.781 1.721 1.384 1.00 1.00 H new ATOM 0 HA CYS A 18 3.228 -0.049 3.549 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.805 1.471 1.613 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.305 -0.195 1.400 1.00 1.00 H new ATOM 254 N GLU A 19 3.980 -1.296 0.640 1.00 1.00 N ATOM 255 CA GLU A 19 4.293 -2.519 -0.090 1.00 1.00 C ATOM 256 C GLU A 19 5.141 -3.456 0.761 1.00 1.00 C ATOM 257 O GLU A 19 4.877 -4.657 0.837 1.00 1.00 O ATOM 258 CB GLU A 19 5.028 -2.188 -1.384 1.00 1.00 C ATOM 259 CG GLU A 19 4.136 -1.615 -2.459 1.00 1.00 C ATOM 260 CD GLU A 19 4.185 -2.407 -3.750 1.00 1.00 C ATOM 261 OE1 GLU A 19 3.386 -3.355 -3.897 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.024 -2.079 -4.616 1.00 1.00 O ATOM 0 H GLU A 19 4.236 -0.438 0.151 1.00 1.00 H new ATOM 0 HA GLU A 19 3.355 -3.021 -0.329 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.824 -1.476 -1.167 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.504 -3.093 -1.763 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.109 -1.587 -2.095 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.432 -0.585 -2.659 1.00 1.00 H new ATOM 269 N GLU A 20 6.159 -2.895 1.404 1.00 1.00 N ATOM 270 CA GLU A 20 7.050 -3.674 2.256 1.00 1.00 C ATOM 271 C GLU A 20 6.498 -3.772 3.675 1.00 1.00 C ATOM 272 O GLU A 20 6.675 -4.785 4.351 1.00 1.00 O ATOM 273 CB GLU A 20 8.444 -3.046 2.281 1.00 1.00 C ATOM 274 CG GLU A 20 8.952 -2.636 0.908 1.00 1.00 C ATOM 275 CD GLU A 20 10.274 -1.897 0.972 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.376 -0.932 1.758 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.207 -2.283 0.237 1.00 1.00 O ATOM 0 H GLU A 20 6.388 -1.902 1.351 1.00 1.00 H new ATOM 0 HA GLU A 20 7.120 -4.680 1.842 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.427 -2.170 2.929 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.145 -3.755 2.722 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.066 -3.524 0.287 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.209 -2.002 0.424 1.00 1.00 H new ATOM 284 N ALA A 21 5.833 -2.711 4.121 1.00 1.00 N ATOM 285 CA ALA A 21 5.257 -2.674 5.461 1.00 1.00 C ATOM 286 C ALA A 21 4.047 -3.599 5.575 1.00 1.00 C ATOM 287 O ALA A 21 3.686 -4.029 6.670 1.00 1.00 O ATOM 288 CB ALA A 21 4.870 -1.250 5.829 1.00 1.00 C ATOM 0 H ALA A 21 5.679 -1.864 3.573 1.00 1.00 H new ATOM 0 HA ALA A 21 6.014 -3.029 6.160 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.442 -1.237 6.831 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.755 -0.614 5.804 1.00 1.00 H new ATOM 0 HB3 ALA A 21 4.135 -0.877 5.115 1.00 1.00 H new ATOM 294 N CYS A 22 3.422 -3.899 4.440 1.00 1.00 N ATOM 295 CA CYS A 22 2.251 -4.770 4.421 1.00 1.00 C ATOM 296 C CYS A 22 2.556 -6.095 3.721 1.00 1.00 C ATOM 297 O CYS A 22 1.808 -7.063 3.861 1.00 1.00 O ATOM 298 CB CYS A 22 1.077 -4.073 3.725 1.00 1.00 C ATOM 299 SG CYS A 22 -0.530 -4.887 4.001 1.00 1.00 S ATOM 0 H CYS A 22 3.706 -3.553 3.524 1.00 1.00 H new ATOM 0 HA CYS A 22 1.980 -4.983 5.455 1.00 1.00 H new ATOM 0 HB2 CYS A 22 1.017 -3.043 4.077 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.274 -4.032 2.654 1.00 1.00 H new ATOM 304 N GLN A 23 3.655 -6.134 2.971 1.00 1.00 N ATOM 305 CA GLN A 23 4.048 -7.343 2.256 1.00 1.00 C ATOM 306 C GLN A 23 2.978 -7.753 1.250 1.00 1.00 C ATOM 307 O GLN A 23 3.246 -8.665 0.441 1.00 1.00 O ATOM 308 CB GLN A 23 4.301 -8.487 3.242 1.00 1.00 C ATOM 309 CG GLN A 23 5.626 -8.373 3.979 1.00 1.00 C ATOM 310 CD GLN A 23 6.206 -9.726 4.344 1.00 1.00 C ATOM 311 OE1 GLN A 23 5.837 -10.319 5.358 1.00 1.00 O ATOM 312 NE2 GLN A 23 7.120 -10.220 3.518 1.00 1.00 N ATOM 313 OXT GLN A 23 1.879 -7.159 1.282 1.00 1.00 O ATOM 0 H GLN A 23 4.287 -5.344 2.844 1.00 1.00 H new ATOM 0 HA GLN A 23 4.969 -7.129 1.714 1.00 1.00 H new ATOM 0 HB2 GLN A 23 3.491 -8.514 3.970 1.00 1.00 H new ATOM 0 HB3 GLN A 23 4.275 -9.433 2.702 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.339 -7.832 3.357 1.00 1.00 H new ATOM 0 HG3 GLN A 23 5.484 -7.785 4.886 1.00 1.00 H new ATOM 0 HE21 GLN A 23 7.396 -9.694 2.689 1.00 1.00 H new ATOM 0 HE22 GLN A 23 7.547 -11.126 3.712 1.00 1.00 H new TER 322 GLN A 23