USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 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= -1.3 X(o=-1.3,f=-1!) USER MOD Single : A 1 ASN N :NH3+ 148:sc= 0.00099 (180deg=-0.247) USER MOD Single : A 10 GLN : amide:sc= -0.133 K(o=-0.13,f=-0.64) USER MOD Single : A 11 HIS : no HD1:sc=-0.00102 X(o=-0.001,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.094 -5.549 -7.427 1.00 1.00 N ATOM 2 CA ASN A 1 -1.752 -4.705 -6.253 1.00 1.00 C ATOM 3 C ASN A 1 -2.487 -5.176 -5.002 1.00 1.00 C ATOM 4 O ASN A 1 -3.660 -5.542 -5.061 1.00 1.00 O ATOM 5 CB ASN A 1 -2.124 -3.255 -6.569 1.00 1.00 C ATOM 6 CG ASN A 1 -3.550 -3.120 -7.067 1.00 1.00 C ATOM 7 OD1 ASN A 1 -4.481 -3.670 -6.480 1.00 1.00 O ATOM 8 ND2 ASN A 1 -3.728 -2.383 -8.159 1.00 1.00 N ATOM 0 H1 ASN A 1 -2.066 -4.970 -8.291 1.00 1.00 H new ATOM 0 H2 ASN A 1 -1.407 -6.326 -7.508 1.00 1.00 H new ATOM 0 H3 ASN A 1 -3.049 -5.942 -7.305 1.00 1.00 H new ATOM 0 HA ASN A 1 -0.683 -4.784 -6.055 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -1.995 -2.646 -5.674 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -1.440 -2.863 -7.322 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -4.665 -2.256 -8.541 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -2.928 -1.945 -8.614 1.00 1.00 H new ATOM 17 N ASP A 2 -1.788 -5.165 -3.871 1.00 1.00 N ATOM 18 CA ASP A 2 -2.375 -5.591 -2.607 1.00 1.00 C ATOM 19 C ASP A 2 -3.460 -4.612 -2.156 1.00 1.00 C ATOM 20 O ASP A 2 -3.230 -3.403 -2.106 1.00 1.00 O ATOM 21 CB ASP A 2 -1.294 -5.704 -1.531 1.00 1.00 C ATOM 22 CG ASP A 2 -0.807 -7.128 -1.347 1.00 1.00 C ATOM 23 OD1 ASP A 2 -0.151 -7.655 -2.270 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.082 -7.717 -0.280 1.00 1.00 O ATOM 0 H ASP A 2 -0.815 -4.866 -3.805 1.00 1.00 H new ATOM 0 HA ASP A 2 -2.831 -6.570 -2.756 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.451 -5.067 -1.798 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.687 -5.332 -0.585 1.00 1.00 H new ATOM 29 N PRO A 3 -4.659 -5.119 -1.816 1.00 1.00 N ATOM 30 CA PRO A 3 -5.774 -4.278 -1.367 1.00 1.00 C ATOM 31 C PRO A 3 -5.393 -3.410 -0.181 1.00 1.00 C ATOM 32 O PRO A 3 -5.807 -2.256 -0.076 1.00 1.00 O ATOM 33 CB PRO A 3 -6.862 -5.283 -0.968 1.00 1.00 C ATOM 34 CG PRO A 3 -6.167 -6.599 -0.860 1.00 1.00 C ATOM 35 CD PRO A 3 -5.027 -6.542 -1.833 1.00 1.00 C ATOM 0 HA PRO A 3 -6.093 -3.584 -2.144 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.325 -5.005 -0.021 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -7.656 -5.318 -1.714 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -5.807 -6.768 0.155 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -6.844 -7.419 -1.099 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.198 -7.178 -1.523 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.327 -6.871 -2.828 1.00 1.00 H new ATOM 43 N CYS A 4 -4.597 -3.981 0.703 1.00 1.00 N ATOM 44 CA CYS A 4 -4.139 -3.276 1.893 1.00 1.00 C ATOM 45 C CYS A 4 -3.341 -2.037 1.503 1.00 1.00 C ATOM 46 O CYS A 4 -3.766 -0.910 1.754 1.00 1.00 O ATOM 47 CB CYS A 4 -3.305 -4.221 2.774 1.00 1.00 C ATOM 48 SG CYS A 4 -1.920 -3.439 3.672 1.00 1.00 S ATOM 0 H CYS A 4 -4.250 -4.937 0.622 1.00 1.00 H new ATOM 0 HA CYS A 4 -5.004 -2.947 2.468 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.967 -4.691 3.501 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -2.905 -5.017 2.146 1.00 1.00 H new ATOM 53 N GLU A 5 -2.188 -2.251 0.880 1.00 1.00 N ATOM 54 CA GLU A 5 -1.342 -1.146 0.450 1.00 1.00 C ATOM 55 C GLU A 5 -2.137 -0.179 -0.424 1.00 1.00 C ATOM 56 O GLU A 5 -1.864 1.020 -0.443 1.00 1.00 O ATOM 57 CB GLU A 5 -0.124 -1.672 -0.313 1.00 1.00 C ATOM 58 CG GLU A 5 0.664 -2.725 0.451 1.00 1.00 C ATOM 59 CD GLU A 5 1.208 -3.814 -0.452 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.729 -3.481 -1.537 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.113 -5.001 -0.074 1.00 1.00 O ATOM 0 H GLU A 5 -1.819 -3.177 0.662 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.994 -0.612 1.334 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.455 -2.095 -1.262 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.535 -0.837 -0.549 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.491 -2.246 0.975 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.023 -3.174 1.210 1.00 1.00 H new ATOM 68 N GLU A 6 -3.131 -0.707 -1.136 1.00 1.00 N ATOM 69 CA GLU A 6 -3.970 0.117 -1.999 1.00 1.00 C ATOM 70 C GLU A 6 -4.843 1.045 -1.164 1.00 1.00 C ATOM 71 O GLU A 6 -4.864 2.260 -1.378 1.00 1.00 O ATOM 72 CB GLU A 6 -4.846 -0.762 -2.896 1.00 1.00 C ATOM 73 CG GLU A 6 -4.860 -0.319 -4.351 1.00 1.00 C ATOM 74 CD GLU A 6 -6.265 -0.113 -4.885 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.966 -1.119 -5.119 1.00 1.00 O ATOM 76 OE2 GLU A 6 -6.663 1.057 -5.069 1.00 1.00 O ATOM 0 H GLU A 6 -3.373 -1.698 -1.132 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.320 0.722 -2.631 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -4.491 -1.791 -2.841 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.866 -0.756 -2.513 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -4.298 0.610 -4.449 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -4.350 -1.066 -4.959 1.00 1.00 H new ATOM 83 N VAL A 7 -5.547 0.466 -0.200 1.00 1.00 N ATOM 84 CA VAL A 7 -6.409 1.235 0.679 1.00 1.00 C ATOM 85 C VAL A 7 -5.571 2.180 1.532 1.00 1.00 C ATOM 86 O VAL A 7 -6.006 3.276 1.883 1.00 1.00 O ATOM 87 CB VAL A 7 -7.237 0.313 1.589 1.00 1.00 C ATOM 88 CG1 VAL A 7 -8.000 1.113 2.635 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.186 -0.537 0.760 1.00 1.00 C ATOM 0 H VAL A 7 -5.536 -0.536 -0.009 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.095 1.813 0.060 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.550 -0.349 2.116 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.576 0.434 3.263 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.295 1.669 3.253 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.676 1.809 2.139 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.765 -1.184 1.419 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.862 0.111 0.202 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.613 -1.148 0.063 1.00 1.00 H new ATOM 99 N CYS A 8 -4.361 1.738 1.848 1.00 1.00 N ATOM 100 CA CYS A 8 -3.437 2.527 2.647 1.00 1.00 C ATOM 101 C CYS A 8 -2.802 3.620 1.793 1.00 1.00 C ATOM 102 O CYS A 8 -2.548 4.725 2.271 1.00 1.00 O ATOM 103 CB CYS A 8 -2.374 1.602 3.260 1.00 1.00 C ATOM 104 SG CYS A 8 -0.683 2.279 3.329 1.00 1.00 S ATOM 0 H CYS A 8 -3.996 0.830 1.560 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.977 3.016 3.458 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.684 1.344 4.273 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.351 0.675 2.687 1.00 1.00 H new ATOM 109 N ILE A 9 -2.559 3.306 0.524 1.00 1.00 N ATOM 110 CA ILE A 9 -1.970 4.268 -0.393 1.00 1.00 C ATOM 111 C ILE A 9 -2.937 5.423 -0.631 1.00 1.00 C ATOM 112 O ILE A 9 -2.536 6.586 -0.674 1.00 1.00 O ATOM 113 CB ILE A 9 -1.587 3.605 -1.738 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.166 3.050 -1.652 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.700 4.588 -2.898 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.014 1.684 -2.276 1.00 1.00 C ATOM 0 H ILE A 9 -2.761 2.395 0.111 1.00 1.00 H new ATOM 0 HA ILE A 9 -1.057 4.652 0.062 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.286 2.790 -1.927 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.517 3.743 -2.144 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.132 2.998 -0.605 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.424 4.088 -3.827 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.726 4.948 -2.971 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.031 5.431 -2.727 1.00 1.00 H new ATOM 0 HD11 ILE A 9 1.020 1.352 -2.178 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.671 0.977 -1.769 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.281 1.734 -3.332 1.00 1.00 H new ATOM 128 N GLN A 10 -4.215 5.090 -0.776 1.00 1.00 N ATOM 129 CA GLN A 10 -5.244 6.096 -0.998 1.00 1.00 C ATOM 130 C GLN A 10 -5.449 6.950 0.251 1.00 1.00 C ATOM 131 O GLN A 10 -5.979 8.059 0.175 1.00 1.00 O ATOM 132 CB GLN A 10 -6.562 5.429 -1.402 1.00 1.00 C ATOM 133 CG GLN A 10 -6.864 5.529 -2.888 1.00 1.00 C ATOM 134 CD GLN A 10 -8.336 5.754 -3.171 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.992 6.553 -2.504 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.863 5.048 -4.164 1.00 1.00 N ATOM 0 H GLN A 10 -4.562 4.131 -0.744 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.914 6.746 -1.808 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.530 4.378 -1.116 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.378 5.887 -0.842 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.286 6.347 -3.318 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.538 4.614 -3.383 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.282 4.396 -4.691 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.849 5.157 -4.400 1.00 1.00 H new ATOM 145 N HIS A 11 -5.026 6.429 1.399 1.00 1.00 N ATOM 146 CA HIS A 11 -5.164 7.146 2.662 1.00 1.00 C ATOM 147 C HIS A 11 -3.882 7.895 3.006 1.00 1.00 C ATOM 148 O HIS A 11 -3.879 9.119 3.135 1.00 1.00 O ATOM 149 CB HIS A 11 -5.519 6.174 3.787 1.00 1.00 C ATOM 150 CG HIS A 11 -6.992 5.955 3.945 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.581 5.631 5.150 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.999 6.012 3.040 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.885 5.500 4.979 1.00 1.00 C ATOM 154 NE2 HIS A 11 -9.163 5.727 3.709 1.00 1.00 N ATOM 0 H HIS A 11 -4.585 5.513 1.480 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.968 7.873 2.552 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.036 5.216 3.595 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -5.113 6.553 4.725 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.903 6.239 1.989 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.601 5.250 5.748 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -10.093 5.696 3.292 1.00 1.00 H new ATOM 163 N THR A 12 -2.797 7.148 3.156 1.00 1.00 N ATOM 164 CA THR A 12 -1.503 7.732 3.487 1.00 1.00 C ATOM 165 C THR A 12 -0.870 8.385 2.265 1.00 1.00 C ATOM 166 O THR A 12 -0.613 9.588 2.251 1.00 1.00 O ATOM 167 CB THR A 12 -0.566 6.663 4.051 1.00 1.00 C ATOM 168 OG1 THR A 12 -1.165 5.999 5.149 1.00 1.00 O ATOM 169 CG2 THR A 12 0.763 7.217 4.518 1.00 1.00 C ATOM 0 H THR A 12 -2.787 6.133 3.054 1.00 1.00 H new ATOM 0 HA THR A 12 -1.664 8.500 4.243 1.00 1.00 H new ATOM 0 HB THR A 12 -0.384 5.975 3.226 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.551 5.318 5.494 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.379 6.406 4.906 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.274 7.692 3.680 1.00 1.00 H new ATOM 0 HG23 THR A 12 0.594 7.953 5.304 1.00 1.00 H new ATOM 177 N GLY A 13 -0.622 7.579 1.243 1.00 1.00 N ATOM 178 CA GLY A 13 -0.024 8.079 0.027 1.00 1.00 C ATOM 179 C GLY A 13 1.405 7.606 -0.165 1.00 1.00 C ATOM 180 O GLY A 13 2.165 8.204 -0.928 1.00 1.00 O ATOM 0 H GLY A 13 -0.827 6.580 1.237 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.625 7.761 -0.825 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.042 9.169 0.040 1.00 1.00 H new ATOM 184 N ASP A 14 1.773 6.531 0.524 1.00 1.00 N ATOM 185 CA ASP A 14 3.119 5.980 0.420 1.00 1.00 C ATOM 186 C ASP A 14 3.072 4.519 0.006 1.00 1.00 C ATOM 187 O ASP A 14 2.897 3.617 0.830 1.00 1.00 O ATOM 188 CB ASP A 14 3.857 6.132 1.740 1.00 1.00 C ATOM 189 CG ASP A 14 5.239 6.730 1.569 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.808 6.605 0.465 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.752 7.327 2.540 1.00 1.00 O ATOM 0 H ASP A 14 1.158 6.024 1.160 1.00 1.00 H new ATOM 0 HA ASP A 14 3.658 6.536 -0.347 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.272 6.764 2.409 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.944 5.156 2.218 1.00 1.00 H new ATOM 196 N VAL A 15 3.222 4.307 -1.286 1.00 1.00 N ATOM 197 CA VAL A 15 3.190 2.974 -1.866 1.00 1.00 C ATOM 198 C VAL A 15 4.315 2.097 -1.334 1.00 1.00 C ATOM 199 O VAL A 15 4.081 1.204 -0.524 1.00 1.00 O ATOM 200 CB VAL A 15 3.275 3.038 -3.399 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.226 1.645 -4.008 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.165 3.913 -3.960 1.00 1.00 C ATOM 0 H VAL A 15 3.370 5.053 -1.966 1.00 1.00 H new ATOM 0 HA VAL A 15 2.239 2.528 -1.575 1.00 1.00 H new ATOM 0 HB VAL A 15 4.232 3.485 -3.666 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.288 1.720 -5.094 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.064 1.056 -3.637 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.290 1.159 -3.731 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.242 3.946 -5.047 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.197 3.499 -3.677 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.259 4.922 -3.559 1.00 1.00 H new ATOM 212 N LYS A 16 5.530 2.348 -1.803 1.00 1.00 N ATOM 213 CA LYS A 16 6.691 1.569 -1.381 1.00 1.00 C ATOM 214 C LYS A 16 6.719 1.392 0.133 1.00 1.00 C ATOM 215 O LYS A 16 7.176 0.366 0.640 1.00 1.00 O ATOM 216 CB LYS A 16 7.982 2.240 -1.854 1.00 1.00 C ATOM 217 CG LYS A 16 8.235 2.089 -3.345 1.00 1.00 C ATOM 218 CD LYS A 16 9.548 2.735 -3.756 1.00 1.00 C ATOM 219 CE LYS A 16 10.740 1.886 -3.342 1.00 1.00 C ATOM 220 NZ LYS A 16 11.251 1.058 -4.469 1.00 1.00 N ATOM 0 H LYS A 16 5.739 3.085 -2.476 1.00 1.00 H new ATOM 0 HA LYS A 16 6.613 0.582 -1.837 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.942 3.301 -1.606 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.824 1.816 -1.306 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.251 1.031 -3.607 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.415 2.543 -3.902 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.561 2.880 -4.836 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.627 3.722 -3.301 1.00 1.00 H new ATOM 0 HE2 LYS A 16 11.537 2.533 -2.977 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.453 1.236 -2.515 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.063 0.494 -4.145 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 10.498 0.422 -4.801 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.549 1.679 -5.248 1.00 1.00 H new ATOM 234 N ALA A 17 6.224 2.392 0.851 1.00 1.00 N ATOM 235 CA ALA A 17 6.194 2.334 2.305 1.00 1.00 C ATOM 236 C ALA A 17 5.261 1.233 2.784 1.00 1.00 C ATOM 237 O ALA A 17 5.661 0.366 3.562 1.00 1.00 O ATOM 238 CB ALA A 17 5.783 3.676 2.886 1.00 1.00 C ATOM 0 H ALA A 17 5.840 3.248 0.452 1.00 1.00 H new ATOM 0 HA ALA A 17 7.200 2.102 2.656 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.767 3.612 3.974 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.497 4.440 2.578 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.790 3.941 2.523 1.00 1.00 H new ATOM 244 N CYS A 18 4.018 1.259 2.313 1.00 1.00 N ATOM 245 CA CYS A 18 3.053 0.242 2.703 1.00 1.00 C ATOM 246 C CYS A 18 3.416 -1.100 2.087 1.00 1.00 C ATOM 247 O CYS A 18 3.114 -2.155 2.640 1.00 1.00 O ATOM 248 CB CYS A 18 1.648 0.641 2.275 1.00 1.00 C ATOM 249 SG CYS A 18 0.445 0.624 3.641 1.00 1.00 S ATOM 0 H CYS A 18 3.660 1.964 1.669 1.00 1.00 H new ATOM 0 HA CYS A 18 3.077 0.153 3.789 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.679 1.640 1.840 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.308 -0.037 1.493 1.00 1.00 H new ATOM 254 N GLU A 19 4.064 -1.043 0.935 1.00 1.00 N ATOM 255 CA GLU A 19 4.479 -2.247 0.225 1.00 1.00 C ATOM 256 C GLU A 19 5.295 -3.159 1.134 1.00 1.00 C ATOM 257 O GLU A 19 5.081 -4.371 1.172 1.00 1.00 O ATOM 258 CB GLU A 19 5.298 -1.877 -1.007 1.00 1.00 C ATOM 259 CG GLU A 19 4.470 -1.320 -2.139 1.00 1.00 C ATOM 260 CD GLU A 19 4.634 -2.100 -3.429 1.00 1.00 C ATOM 261 OE1 GLU A 19 4.336 -3.313 -3.432 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.062 -1.498 -4.436 1.00 1.00 O ATOM 0 H GLU A 19 4.316 -0.172 0.468 1.00 1.00 H new ATOM 0 HA GLU A 19 3.583 -2.782 -0.088 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.052 -1.143 -0.724 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.830 -2.761 -1.358 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.419 -1.323 -1.850 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.750 -0.281 -2.310 1.00 1.00 H new ATOM 269 N GLU A 20 6.229 -2.562 1.866 1.00 1.00 N ATOM 270 CA GLU A 20 7.080 -3.313 2.781 1.00 1.00 C ATOM 271 C GLU A 20 6.429 -3.437 4.157 1.00 1.00 C ATOM 272 O GLU A 20 6.563 -4.461 4.827 1.00 1.00 O ATOM 273 CB GLU A 20 8.446 -2.637 2.910 1.00 1.00 C ATOM 274 CG GLU A 20 9.036 -2.200 1.579 1.00 1.00 C ATOM 275 CD GLU A 20 10.552 -2.225 1.578 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.130 -3.282 1.909 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.162 -1.187 1.245 1.00 1.00 O ATOM 0 H GLU A 20 6.416 -1.560 1.843 1.00 1.00 H new ATOM 0 HA GLU A 20 7.214 -4.314 2.372 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.352 -1.767 3.559 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.138 -3.324 3.397 1.00 1.00 H new ATOM 0 HG2 GLU A 20 8.665 -2.853 0.789 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.693 -1.192 1.347 1.00 1.00 H new ATOM 284 N ALA A 21 5.727 -2.388 4.572 1.00 1.00 N ATOM 285 CA ALA A 21 5.057 -2.379 5.868 1.00 1.00 C ATOM 286 C ALA A 21 3.844 -3.306 5.880 1.00 1.00 C ATOM 287 O ALA A 21 3.380 -3.720 6.943 1.00 1.00 O ATOM 288 CB ALA A 21 4.641 -0.962 6.234 1.00 1.00 C ATOM 0 H ALA A 21 5.607 -1.533 4.030 1.00 1.00 H new ATOM 0 HA ALA A 21 5.764 -2.748 6.611 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.142 -0.968 7.203 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.524 -0.325 6.285 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.958 -0.576 5.477 1.00 1.00 H new ATOM 294 N CYS A 22 3.333 -3.628 4.696 1.00 1.00 N ATOM 295 CA CYS A 22 2.172 -4.505 4.576 1.00 1.00 C ATOM 296 C CYS A 22 2.564 -5.856 3.983 1.00 1.00 C ATOM 297 O CYS A 22 1.892 -6.861 4.209 1.00 1.00 O ATOM 298 CB CYS A 22 1.093 -3.848 3.709 1.00 1.00 C ATOM 299 SG CYS A 22 -0.438 -4.825 3.567 1.00 1.00 S ATOM 0 H CYS A 22 3.704 -3.295 3.806 1.00 1.00 H new ATOM 0 HA CYS A 22 1.773 -4.671 5.577 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.851 -2.871 4.126 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.497 -3.677 2.711 1.00 1.00 H new ATOM 304 N GLN A 23 3.656 -5.873 3.224 1.00 1.00 N ATOM 305 CA GLN A 23 4.136 -7.102 2.600 1.00 1.00 C ATOM 306 C GLN A 23 3.123 -7.629 1.589 1.00 1.00 C ATOM 307 O GLN A 23 3.321 -7.396 0.378 1.00 1.00 O ATOM 308 CB GLN A 23 4.414 -8.167 3.664 1.00 1.00 C ATOM 309 CG GLN A 23 5.361 -7.700 4.757 1.00 1.00 C ATOM 310 CD GLN A 23 6.230 -8.821 5.294 1.00 1.00 C ATOM 311 OE1 GLN A 23 6.999 -9.434 4.553 1.00 1.00 O ATOM 312 NE2 GLN A 23 6.111 -9.095 6.587 1.00 1.00 N ATOM 313 OXT GLN A 23 2.141 -8.272 2.016 1.00 1.00 O ATOM 0 H GLN A 23 4.225 -5.050 3.026 1.00 1.00 H new ATOM 0 HA GLN A 23 5.063 -6.874 2.075 1.00 1.00 H new ATOM 0 HB2 GLN A 23 3.471 -8.471 4.117 1.00 1.00 H new ATOM 0 HB3 GLN A 23 4.835 -9.049 3.182 1.00 1.00 H new ATOM 0 HG2 GLN A 23 5.998 -6.907 4.366 1.00 1.00 H new ATOM 0 HG3 GLN A 23 4.782 -7.270 5.575 1.00 1.00 H new ATOM 0 HE21 GLN A 23 5.461 -8.561 7.164 1.00 1.00 H new ATOM 0 HE22 GLN A 23 6.670 -9.839 7.004 1.00 1.00 H new TER 322 GLN A 23