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= -0.108 X(o=-0.11,f=-0.11) USER MOD Single : A 1 ASN N :NH3+ -161:sc= 0 (180deg=-0.334) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -3.969 -5.564 -7.342 1.00 1.00 N ATOM 2 CA ASN A 1 -3.414 -4.807 -6.189 1.00 1.00 C ATOM 3 C ASN A 1 -4.102 -5.205 -4.887 1.00 1.00 C ATOM 4 O ASN A 1 -5.329 -5.255 -4.812 1.00 1.00 O ATOM 5 CB ASN A 1 -3.605 -3.312 -6.452 1.00 1.00 C ATOM 6 CG ASN A 1 -3.106 -2.897 -7.821 1.00 1.00 C ATOM 7 OD1 ASN A 1 -1.902 -2.783 -8.049 1.00 1.00 O ATOM 8 ND2 ASN A 1 -4.034 -2.669 -8.745 1.00 1.00 N ATOM 0 H1 ASN A 1 -3.299 -5.528 -8.136 1.00 1.00 H new ATOM 0 H2 ASN A 1 -4.124 -6.554 -7.065 1.00 1.00 H new ATOM 0 H3 ASN A 1 -4.873 -5.140 -7.633 1.00 1.00 H new ATOM 0 HA ASN A 1 -2.354 -5.038 -6.084 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -4.662 -3.063 -6.363 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -3.077 -2.741 -5.688 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -3.759 -2.388 -9.686 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -5.022 -2.775 -8.513 1.00 1.00 H new ATOM 17 N ASP A 2 -3.302 -5.486 -3.863 1.00 1.00 N ATOM 18 CA ASP A 2 -3.837 -5.878 -2.564 1.00 1.00 C ATOM 19 C ASP A 2 -4.630 -4.733 -1.936 1.00 1.00 C ATOM 20 O ASP A 2 -4.197 -3.581 -1.962 1.00 1.00 O ATOM 21 CB ASP A 2 -2.701 -6.300 -1.629 1.00 1.00 C ATOM 22 CG ASP A 2 -2.474 -7.798 -1.636 1.00 1.00 C ATOM 23 OD1 ASP A 2 -3.370 -8.537 -1.176 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.400 -8.234 -2.101 1.00 1.00 O ATOM 0 H ASP A 2 -2.284 -5.450 -3.907 1.00 1.00 H new ATOM 0 HA ASP A 2 -4.509 -6.723 -2.713 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.782 -5.795 -1.927 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -2.929 -5.975 -0.614 1.00 1.00 H new ATOM 29 N PRO A 3 -5.807 -5.035 -1.355 1.00 1.00 N ATOM 30 CA PRO A 3 -6.654 -4.023 -0.717 1.00 1.00 C ATOM 31 C PRO A 3 -5.907 -3.239 0.343 1.00 1.00 C ATOM 32 O PRO A 3 -6.090 -2.033 0.488 1.00 1.00 O ATOM 33 CB PRO A 3 -7.793 -4.835 -0.084 1.00 1.00 C ATOM 34 CG PRO A 3 -7.322 -6.250 -0.087 1.00 1.00 C ATOM 35 CD PRO A 3 -6.400 -6.376 -1.264 1.00 1.00 C ATOM 0 HA PRO A 3 -7.002 -3.279 -1.434 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.003 -4.493 0.930 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.716 -4.727 -0.654 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.805 -6.491 0.842 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.161 -6.940 -0.173 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.643 -7.144 -1.105 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -6.938 -6.643 -2.173 1.00 1.00 H new ATOM 43 N CYS A 4 -5.060 -3.936 1.074 1.00 1.00 N ATOM 44 CA CYS A 4 -4.263 -3.317 2.126 1.00 1.00 C ATOM 45 C CYS A 4 -3.417 -2.186 1.548 1.00 1.00 C ATOM 46 O CYS A 4 -3.679 -1.006 1.799 1.00 1.00 O ATOM 47 CB CYS A 4 -3.386 -4.378 2.810 1.00 1.00 C ATOM 48 SG CYS A 4 -1.788 -3.774 3.456 1.00 1.00 S ATOM 0 H CYS A 4 -4.902 -4.937 0.961 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.926 -2.888 2.878 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.950 -4.815 3.634 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.191 -5.179 2.097 1.00 1.00 H new ATOM 53 N GLU A 5 -2.412 -2.552 0.760 1.00 1.00 N ATOM 54 CA GLU A 5 -1.542 -1.567 0.135 1.00 1.00 C ATOM 55 C GLU A 5 -2.373 -0.500 -0.568 1.00 1.00 C ATOM 56 O GLU A 5 -1.989 0.666 -0.619 1.00 1.00 O ATOM 57 CB GLU A 5 -0.600 -2.249 -0.857 1.00 1.00 C ATOM 58 CG GLU A 5 0.601 -2.908 -0.200 1.00 1.00 C ATOM 59 CD GLU A 5 1.366 -3.807 -1.151 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.761 -3.325 -2.234 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.571 -4.991 -0.813 1.00 1.00 O ATOM 0 H GLU A 5 -2.181 -3.521 0.540 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.943 -1.086 0.909 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.157 -3.002 -1.415 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.250 -1.511 -1.579 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.270 -2.137 0.182 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.266 -3.493 0.657 1.00 1.00 H new ATOM 68 N GLU A 6 -3.524 -0.910 -1.096 1.00 1.00 N ATOM 69 CA GLU A 6 -4.419 0.012 -1.786 1.00 1.00 C ATOM 70 C GLU A 6 -5.078 0.971 -0.800 1.00 1.00 C ATOM 71 O GLU A 6 -5.276 2.150 -1.100 1.00 1.00 O ATOM 72 CB GLU A 6 -5.492 -0.761 -2.554 1.00 1.00 C ATOM 73 CG GLU A 6 -5.876 -0.117 -3.876 1.00 1.00 C ATOM 74 CD GLU A 6 -6.777 -1.000 -4.715 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.835 -1.425 -4.206 1.00 1.00 O ATOM 76 OE2 GLU A 6 -6.425 -1.268 -5.883 1.00 1.00 O ATOM 0 H GLU A 6 -3.857 -1.873 -1.059 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.825 0.593 -2.491 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.134 -1.773 -2.743 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.381 -0.849 -1.930 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.380 0.830 -3.682 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -4.972 0.113 -4.440 1.00 1.00 H new ATOM 83 N VAL A 7 -5.413 0.454 0.377 1.00 1.00 N ATOM 84 CA VAL A 7 -6.049 1.255 1.409 1.00 1.00 C ATOM 85 C VAL A 7 -5.092 2.316 1.928 1.00 1.00 C ATOM 86 O VAL A 7 -5.498 3.436 2.237 1.00 1.00 O ATOM 87 CB VAL A 7 -6.536 0.380 2.578 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.992 1.236 3.754 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.655 -0.545 2.123 1.00 1.00 C ATOM 0 H VAL A 7 -5.253 -0.519 0.638 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.914 1.741 0.959 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.697 -0.230 2.913 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -7.330 0.590 4.564 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -6.161 1.849 4.102 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.812 1.881 3.438 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.986 -1.156 2.963 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.491 0.049 1.754 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.290 -1.192 1.325 1.00 1.00 H new ATOM 99 N CYS A 8 -3.816 1.959 2.013 1.00 1.00 N ATOM 100 CA CYS A 8 -2.807 2.901 2.491 1.00 1.00 C ATOM 101 C CYS A 8 -2.268 3.744 1.342 1.00 1.00 C ATOM 102 O CYS A 8 -1.850 4.884 1.544 1.00 1.00 O ATOM 103 CB CYS A 8 -1.659 2.182 3.207 1.00 1.00 C ATOM 104 SG CYS A 8 -1.328 0.493 2.624 1.00 1.00 S ATOM 0 H CYS A 8 -3.457 1.038 1.762 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.291 3.560 3.212 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.751 2.774 3.092 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -1.882 2.145 4.273 1.00 1.00 H new ATOM 109 N ILE A 9 -2.294 3.190 0.134 1.00 1.00 N ATOM 110 CA ILE A 9 -1.819 3.913 -1.037 1.00 1.00 C ATOM 111 C ILE A 9 -2.810 5.013 -1.410 1.00 1.00 C ATOM 112 O ILE A 9 -2.425 6.064 -1.919 1.00 1.00 O ATOM 113 CB ILE A 9 -1.593 2.968 -2.240 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.176 2.395 -2.186 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.823 3.687 -3.564 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.106 0.923 -2.512 1.00 1.00 C ATOM 0 H ILE A 9 -2.637 2.249 -0.058 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.858 4.362 -0.785 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.316 2.155 -2.176 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.456 2.944 -2.885 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.235 2.558 -1.190 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.656 2.994 -4.388 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.847 4.058 -3.604 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.131 4.525 -3.648 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.929 0.586 -2.454 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.710 0.363 -1.798 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.486 0.755 -3.520 1.00 1.00 H new ATOM 128 N GLN A 10 -4.088 4.761 -1.146 1.00 1.00 N ATOM 129 CA GLN A 10 -5.136 5.729 -1.446 1.00 1.00 C ATOM 130 C GLN A 10 -5.393 6.654 -0.254 1.00 1.00 C ATOM 131 O GLN A 10 -6.278 7.508 -0.304 1.00 1.00 O ATOM 132 CB GLN A 10 -6.429 5.008 -1.831 1.00 1.00 C ATOM 133 CG GLN A 10 -6.547 4.721 -3.320 1.00 1.00 C ATOM 134 CD GLN A 10 -7.944 4.970 -3.853 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.296 6.096 -4.204 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.750 3.916 -3.915 1.00 1.00 N ATOM 0 H GLN A 10 -4.423 3.894 -0.725 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.799 6.337 -2.285 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.488 4.068 -1.283 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.280 5.613 -1.518 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.838 5.345 -3.864 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.269 3.684 -3.509 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.416 3.000 -3.613 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.702 4.022 -4.264 1.00 1.00 H new ATOM 145 N HIS A 11 -4.622 6.477 0.820 1.00 1.00 N ATOM 146 CA HIS A 11 -4.781 7.299 2.015 1.00 1.00 C ATOM 147 C HIS A 11 -3.539 8.146 2.273 1.00 1.00 C ATOM 148 O HIS A 11 -3.638 9.337 2.566 1.00 1.00 O ATOM 149 CB HIS A 11 -5.068 6.415 3.229 1.00 1.00 C ATOM 150 CG HIS A 11 -6.526 6.158 3.453 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.072 5.959 4.704 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.555 6.071 2.578 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.373 5.758 4.587 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.690 5.823 3.308 1.00 1.00 N ATOM 0 H HIS A 11 -3.885 5.775 0.885 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.624 7.971 1.850 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.555 5.462 3.103 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.650 6.887 4.118 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.494 6.177 1.505 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.060 5.572 5.400 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.628 5.707 2.924 1.00 1.00 H new ATOM 163 N THR A 12 -2.374 7.521 2.171 1.00 1.00 N ATOM 164 CA THR A 12 -1.109 8.211 2.401 1.00 1.00 C ATOM 165 C THR A 12 -0.303 8.325 1.110 1.00 1.00 C ATOM 166 O THR A 12 0.509 9.238 0.955 1.00 1.00 O ATOM 167 CB THR A 12 -0.290 7.471 3.466 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.889 7.609 4.741 1.00 1.00 O ATOM 169 CG2 THR A 12 1.144 7.954 3.580 1.00 1.00 C ATOM 0 H THR A 12 -2.277 6.535 1.930 1.00 1.00 H new ATOM 0 HA THR A 12 -1.332 9.218 2.754 1.00 1.00 H new ATOM 0 HB THR A 12 -0.276 6.431 3.140 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.354 7.129 5.407 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.660 7.384 4.353 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.652 7.814 2.626 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.152 9.012 3.843 1.00 1.00 H new ATOM 177 N GLY A 13 -0.518 7.388 0.195 1.00 1.00 N ATOM 178 CA GLY A 13 0.208 7.399 -1.055 1.00 1.00 C ATOM 179 C GLY A 13 1.544 6.686 -0.950 1.00 1.00 C ATOM 180 O GLY A 13 2.187 6.409 -1.963 1.00 1.00 O ATOM 0 H GLY A 13 -1.183 6.621 0.299 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.396 6.923 -1.828 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.372 8.430 -1.368 1.00 1.00 H new ATOM 184 N ASP A 14 1.960 6.387 0.279 1.00 1.00 N ATOM 185 CA ASP A 14 3.213 5.706 0.523 1.00 1.00 C ATOM 186 C ASP A 14 3.163 4.282 -0.009 1.00 1.00 C ATOM 187 O ASP A 14 2.977 3.319 0.738 1.00 1.00 O ATOM 188 CB ASP A 14 3.500 5.718 2.013 1.00 1.00 C ATOM 189 CG ASP A 14 2.467 4.955 2.819 1.00 1.00 C ATOM 190 OD1 ASP A 14 1.277 4.984 2.437 1.00 1.00 O ATOM 191 OD2 ASP A 14 2.845 4.328 3.830 1.00 1.00 O ATOM 0 H ASP A 14 1.435 6.612 1.124 1.00 1.00 H new ATOM 0 HA ASP A 14 4.016 6.224 -0.001 1.00 1.00 H new ATOM 0 HB2 ASP A 14 4.485 5.286 2.192 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.537 6.750 2.363 1.00 1.00 H new ATOM 196 N VAL A 15 3.319 4.173 -1.314 1.00 1.00 N ATOM 197 CA VAL A 15 3.283 2.888 -1.992 1.00 1.00 C ATOM 198 C VAL A 15 4.390 1.965 -1.511 1.00 1.00 C ATOM 199 O VAL A 15 4.136 1.018 -0.772 1.00 1.00 O ATOM 200 CB VAL A 15 3.393 3.068 -3.514 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.331 1.725 -4.231 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.306 4.004 -4.022 1.00 1.00 C ATOM 0 H VAL A 15 3.474 4.968 -1.934 1.00 1.00 H new ATOM 0 HA VAL A 15 2.324 2.430 -1.751 1.00 1.00 H new ATOM 0 HB VAL A 15 4.362 3.517 -3.732 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.411 1.883 -5.307 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.154 1.095 -3.894 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.383 1.236 -4.006 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.400 4.119 -5.102 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.327 3.587 -3.786 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.411 4.977 -3.543 1.00 1.00 H new ATOM 212 N LYS A 16 5.616 2.240 -1.934 1.00 1.00 N ATOM 213 CA LYS A 16 6.759 1.421 -1.545 1.00 1.00 C ATOM 214 C LYS A 16 6.758 1.161 -0.043 1.00 1.00 C ATOM 215 O LYS A 16 7.243 0.127 0.420 1.00 1.00 O ATOM 216 CB LYS A 16 8.067 2.098 -1.960 1.00 1.00 C ATOM 217 CG LYS A 16 8.201 3.526 -1.453 1.00 1.00 C ATOM 218 CD LYS A 16 9.224 3.634 -0.331 1.00 1.00 C ATOM 219 CE LYS A 16 10.336 4.612 -0.679 1.00 1.00 C ATOM 220 NZ LYS A 16 11.516 3.924 -1.272 1.00 1.00 N ATOM 0 H LYS A 16 5.846 3.023 -2.546 1.00 1.00 H new ATOM 0 HA LYS A 16 6.678 0.463 -2.059 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.905 1.509 -1.588 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.136 2.099 -3.048 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.494 4.178 -2.276 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.233 3.878 -1.097 1.00 1.00 H new ATOM 0 HD2 LYS A 16 8.728 3.957 0.584 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.652 2.651 -0.132 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.959 5.356 -1.381 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.642 5.148 0.219 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.251 4.625 -1.495 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.892 3.232 -0.593 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.230 3.433 -2.143 1.00 1.00 H new ATOM 234 N ALA A 17 6.205 2.102 0.713 1.00 1.00 N ATOM 235 CA ALA A 17 6.137 1.965 2.159 1.00 1.00 C ATOM 236 C ALA A 17 5.237 0.804 2.552 1.00 1.00 C ATOM 237 O ALA A 17 5.668 -0.118 3.244 1.00 1.00 O ATOM 238 CB ALA A 17 5.653 3.257 2.797 1.00 1.00 C ATOM 0 H ALA A 17 5.799 2.964 0.349 1.00 1.00 H new ATOM 0 HA ALA A 17 7.141 1.755 2.527 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.609 3.134 3.879 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.342 4.065 2.551 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.660 3.500 2.419 1.00 1.00 H new ATOM 244 N CYS A 18 3.988 0.840 2.099 1.00 1.00 N ATOM 245 CA CYS A 18 3.056 -0.233 2.411 1.00 1.00 C ATOM 246 C CYS A 18 3.442 -1.501 1.669 1.00 1.00 C ATOM 247 O CYS A 18 3.170 -2.610 2.119 1.00 1.00 O ATOM 248 CB CYS A 18 1.635 0.166 2.046 1.00 1.00 C ATOM 249 SG CYS A 18 0.469 0.044 3.441 1.00 1.00 S ATOM 0 H CYS A 18 3.604 1.589 1.523 1.00 1.00 H new ATOM 0 HA CYS A 18 3.101 -0.421 3.484 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.637 1.190 1.673 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.285 -0.469 1.232 1.00 1.00 H new ATOM 254 N GLU A 19 4.083 -1.321 0.526 1.00 1.00 N ATOM 255 CA GLU A 19 4.521 -2.442 -0.296 1.00 1.00 C ATOM 256 C GLU A 19 5.340 -3.427 0.530 1.00 1.00 C ATOM 257 O GLU A 19 5.152 -4.640 0.442 1.00 1.00 O ATOM 258 CB GLU A 19 5.348 -1.942 -1.474 1.00 1.00 C ATOM 259 CG GLU A 19 4.523 -1.295 -2.561 1.00 1.00 C ATOM 260 CD GLU A 19 4.730 -1.935 -3.920 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.685 -1.541 -4.623 1.00 1.00 O ATOM 262 OE2 GLU A 19 3.939 -2.830 -4.282 1.00 1.00 O ATOM 0 H GLU A 19 4.314 -0.404 0.143 1.00 1.00 H new ATOM 0 HA GLU A 19 3.636 -2.954 -0.674 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.084 -1.224 -1.112 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.902 -2.779 -1.899 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.468 -1.355 -2.294 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.777 -0.237 -2.621 1.00 1.00 H new ATOM 269 N GLU A 20 6.249 -2.889 1.334 1.00 1.00 N ATOM 270 CA GLU A 20 7.102 -3.710 2.184 1.00 1.00 C ATOM 271 C GLU A 20 6.464 -3.925 3.554 1.00 1.00 C ATOM 272 O GLU A 20 6.648 -4.971 4.178 1.00 1.00 O ATOM 273 CB GLU A 20 8.476 -3.058 2.345 1.00 1.00 C ATOM 274 CG GLU A 20 9.079 -2.579 1.035 1.00 1.00 C ATOM 275 CD GLU A 20 10.121 -1.496 1.235 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.018 -0.748 2.231 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.040 -1.393 0.395 1.00 1.00 O ATOM 0 H GLU A 20 6.414 -1.886 1.415 1.00 1.00 H new ATOM 0 HA GLU A 20 7.222 -4.681 1.704 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.390 -2.212 3.027 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.156 -3.773 2.809 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.533 -3.424 0.518 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.285 -2.200 0.391 1.00 1.00 H new ATOM 284 N ALA A 21 5.716 -2.928 4.017 1.00 1.00 N ATOM 285 CA ALA A 21 5.054 -3.008 5.316 1.00 1.00 C ATOM 286 C ALA A 21 3.790 -3.866 5.255 1.00 1.00 C ATOM 287 O ALA A 21 3.240 -4.247 6.287 1.00 1.00 O ATOM 288 CB ALA A 21 4.718 -1.612 5.819 1.00 1.00 C ATOM 0 H ALA A 21 5.553 -2.056 3.513 1.00 1.00 H new ATOM 0 HA ALA A 21 5.744 -3.486 6.012 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.225 -1.683 6.788 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.635 -1.031 5.920 1.00 1.00 H new ATOM 0 HB3 ALA A 21 4.053 -1.120 5.109 1.00 1.00 H new ATOM 294 N CYS A 22 3.332 -4.167 4.042 1.00 1.00 N ATOM 295 CA CYS A 22 2.134 -4.977 3.857 1.00 1.00 C ATOM 296 C CYS A 22 2.489 -6.360 3.317 1.00 1.00 C ATOM 297 O CYS A 22 1.779 -7.335 3.565 1.00 1.00 O ATOM 298 CB CYS A 22 1.157 -4.280 2.904 1.00 1.00 C ATOM 299 SG CYS A 22 -0.450 -5.124 2.743 1.00 1.00 S ATOM 0 H CYS A 22 3.773 -3.862 3.174 1.00 1.00 H new ATOM 0 HA CYS A 22 1.656 -5.097 4.829 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.988 -3.262 3.254 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.617 -4.206 1.919 1.00 1.00 H new ATOM 304 N GLN A 23 3.591 -6.438 2.576 1.00 1.00 N ATOM 305 CA GLN A 23 4.039 -7.701 2.003 1.00 1.00 C ATOM 306 C GLN A 23 3.009 -8.248 1.021 1.00 1.00 C ATOM 307 O GLN A 23 2.245 -7.439 0.454 1.00 1.00 O ATOM 308 CB GLN A 23 4.301 -8.726 3.109 1.00 1.00 C ATOM 309 CG GLN A 23 5.051 -8.157 4.303 1.00 1.00 C ATOM 310 CD GLN A 23 6.193 -9.045 4.752 1.00 1.00 C ATOM 311 OE1 GLN A 23 7.362 -8.670 4.655 1.00 1.00 O ATOM 312 NE2 GLN A 23 5.861 -10.232 5.248 1.00 1.00 N ATOM 313 OXT GLN A 23 2.973 -9.482 0.827 1.00 1.00 O ATOM 0 H GLN A 23 4.189 -5.641 2.359 1.00 1.00 H new ATOM 0 HA GLN A 23 4.968 -7.516 1.463 1.00 1.00 H new ATOM 0 HB2 GLN A 23 3.348 -9.132 3.449 1.00 1.00 H new ATOM 0 HB3 GLN A 23 4.872 -9.557 2.695 1.00 1.00 H new ATOM 0 HG2 GLN A 23 5.441 -7.172 4.046 1.00 1.00 H new ATOM 0 HG3 GLN A 23 4.356 -8.019 5.131 1.00 1.00 H new ATOM 0 HE21 GLN A 23 4.879 -10.502 5.310 1.00 1.00 H new ATOM 0 HE22 GLN A 23 6.588 -10.873 5.567 1.00 1.00 H new TER 322 GLN A 23