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= -0.0434 X(o=-0.043,f=-0.043) USER MOD Single : A 1 ASN N :NH3+ -125:sc= 0.0122 (180deg=-0.0602) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.0095) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.149) USER MOD Single : A 23 GLN : amide:sc= -0.0333 X(o=-0.033,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -4.306 -4.957 -8.300 1.00 1.00 N ATOM 2 CA ASN A 1 -3.713 -4.336 -7.087 1.00 1.00 C ATOM 3 C ASN A 1 -4.326 -4.914 -5.815 1.00 1.00 C ATOM 4 O ASN A 1 -5.486 -5.327 -5.807 1.00 1.00 O ATOM 5 CB ASN A 1 -3.948 -2.826 -7.148 1.00 1.00 C ATOM 6 CG ASN A 1 -3.221 -2.174 -8.308 1.00 1.00 C ATOM 7 OD1 ASN A 1 -1.999 -2.033 -8.289 1.00 1.00 O ATOM 8 ND2 ASN A 1 -3.972 -1.772 -9.326 1.00 1.00 N ATOM 0 H1 ASN A 1 -3.549 -5.351 -8.894 1.00 1.00 H new ATOM 0 H2 ASN A 1 -4.957 -5.718 -8.018 1.00 1.00 H new ATOM 0 H3 ASN A 1 -4.828 -4.237 -8.839 1.00 1.00 H new ATOM 0 HA ASN A 1 -2.644 -4.549 -7.062 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -5.017 -2.631 -7.237 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -3.617 -2.372 -6.214 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -3.539 -1.326 -10.135 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -4.982 -1.909 -9.300 1.00 1.00 H new ATOM 17 N ASP A 2 -3.541 -4.938 -4.744 1.00 1.00 N ATOM 18 CA ASP A 2 -4.008 -5.466 -3.467 1.00 1.00 C ATOM 19 C ASP A 2 -4.774 -4.400 -2.685 1.00 1.00 C ATOM 20 O ASP A 2 -4.391 -3.229 -2.678 1.00 1.00 O ATOM 21 CB ASP A 2 -2.825 -5.971 -2.637 1.00 1.00 C ATOM 22 CG ASP A 2 -2.107 -7.129 -3.302 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.663 -8.248 -3.306 1.00 1.00 O ATOM 24 OD2 ASP A 2 -0.989 -6.918 -3.817 1.00 1.00 O ATOM 0 H ASP A 2 -2.579 -4.598 -4.734 1.00 1.00 H new ATOM 0 HA ASP A 2 -4.682 -6.298 -3.670 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.121 -5.154 -2.477 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.180 -6.283 -1.655 1.00 1.00 H new ATOM 29 N PRO A 3 -5.868 -4.792 -2.008 1.00 1.00 N ATOM 30 CA PRO A 3 -6.681 -3.861 -1.219 1.00 1.00 C ATOM 31 C PRO A 3 -5.879 -3.213 -0.106 1.00 1.00 C ATOM 32 O PRO A 3 -6.043 -2.031 0.190 1.00 1.00 O ATOM 33 CB PRO A 3 -7.792 -4.743 -0.637 1.00 1.00 C ATOM 34 CG PRO A 3 -7.273 -6.137 -0.732 1.00 1.00 C ATOM 35 CD PRO A 3 -6.395 -6.165 -1.950 1.00 1.00 C ATOM 0 HA PRO A 3 -7.058 -3.037 -1.824 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.009 -4.473 0.397 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.720 -4.629 -1.198 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.710 -6.406 0.162 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.090 -6.853 -0.822 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.596 -6.901 -1.855 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -6.958 -6.420 -2.848 1.00 1.00 H new ATOM 43 N CYS A 4 -5.008 -3.999 0.496 1.00 1.00 N ATOM 44 CA CYS A 4 -4.156 -3.519 1.577 1.00 1.00 C ATOM 45 C CYS A 4 -3.310 -2.344 1.097 1.00 1.00 C ATOM 46 O CYS A 4 -3.542 -1.194 1.483 1.00 1.00 O ATOM 47 CB CYS A 4 -3.268 -4.664 2.089 1.00 1.00 C ATOM 48 SG CYS A 4 -1.717 -4.142 2.896 1.00 1.00 S ATOM 0 H CYS A 4 -4.868 -4.980 0.256 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.780 -3.173 2.401 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.844 -5.261 2.796 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.021 -5.314 1.250 1.00 1.00 H new ATOM 53 N GLU A 5 -2.338 -2.636 0.240 1.00 1.00 N ATOM 54 CA GLU A 5 -1.473 -1.602 -0.305 1.00 1.00 C ATOM 55 C GLU A 5 -2.311 -0.498 -0.945 1.00 1.00 C ATOM 56 O GLU A 5 -1.917 0.672 -0.959 1.00 1.00 O ATOM 57 CB GLU A 5 -0.505 -2.207 -1.323 1.00 1.00 C ATOM 58 CG GLU A 5 0.734 -2.824 -0.696 1.00 1.00 C ATOM 59 CD GLU A 5 1.654 -3.455 -1.723 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.462 -4.648 -2.039 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.567 -2.756 -2.210 1.00 1.00 O ATOM 0 H GLU A 5 -2.131 -3.579 -0.090 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.890 -1.164 0.505 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.028 -2.970 -1.899 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.198 -1.432 -2.025 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.280 -2.056 -0.148 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.432 -3.580 0.029 1.00 1.00 H new ATOM 68 N GLU A 6 -3.485 -0.877 -1.448 1.00 1.00 N ATOM 69 CA GLU A 6 -4.393 0.073 -2.067 1.00 1.00 C ATOM 70 C GLU A 6 -4.981 1.002 -1.011 1.00 1.00 C ATOM 71 O GLU A 6 -5.150 2.198 -1.245 1.00 1.00 O ATOM 72 CB GLU A 6 -5.506 -0.675 -2.808 1.00 1.00 C ATOM 73 CG GLU A 6 -6.679 0.205 -3.204 1.00 1.00 C ATOM 74 CD GLU A 6 -7.101 0.003 -4.646 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.736 -1.032 -4.940 1.00 1.00 O ATOM 76 OE2 GLU A 6 -6.797 0.880 -5.482 1.00 1.00 O ATOM 0 H GLU A 6 -3.825 -1.838 -1.436 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.841 0.677 -2.787 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.088 -1.133 -3.705 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.869 -1.485 -2.176 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.524 -0.007 -2.549 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.412 1.251 -3.051 1.00 1.00 H new ATOM 83 N VAL A 7 -5.274 0.442 0.158 1.00 1.00 N ATOM 84 CA VAL A 7 -5.823 1.218 1.255 1.00 1.00 C ATOM 85 C VAL A 7 -4.785 2.209 1.756 1.00 1.00 C ATOM 86 O VAL A 7 -5.106 3.350 2.090 1.00 1.00 O ATOM 87 CB VAL A 7 -6.281 0.312 2.414 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.642 1.134 3.645 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.456 -0.554 1.982 1.00 1.00 C ATOM 0 H VAL A 7 -5.139 -0.547 0.366 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.695 1.755 0.883 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.450 -0.341 2.680 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.962 0.468 4.446 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.771 1.702 3.971 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.452 1.821 3.399 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.766 -1.187 2.813 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.287 0.084 1.682 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.157 -1.180 1.141 1.00 1.00 H new ATOM 99 N CYS A 8 -3.533 1.767 1.788 1.00 1.00 N ATOM 100 CA CYS A 8 -2.439 2.622 2.230 1.00 1.00 C ATOM 101 C CYS A 8 -2.287 3.805 1.296 1.00 1.00 C ATOM 102 O CYS A 8 -2.481 4.953 1.691 1.00 1.00 O ATOM 103 CB CYS A 8 -1.122 1.851 2.266 1.00 1.00 C ATOM 104 SG CYS A 8 -0.998 0.625 3.600 1.00 1.00 S ATOM 0 H CYS A 8 -3.251 0.826 1.514 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.677 2.971 3.235 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.987 1.344 1.311 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.303 2.563 2.367 1.00 1.00 H new ATOM 109 N ILE A 9 -1.938 3.517 0.048 1.00 1.00 N ATOM 110 CA ILE A 9 -1.759 4.561 -0.948 1.00 1.00 C ATOM 111 C ILE A 9 -2.975 5.485 -0.984 1.00 1.00 C ATOM 112 O ILE A 9 -2.842 6.705 -1.083 1.00 1.00 O ATOM 113 CB ILE A 9 -1.510 3.955 -2.342 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.132 3.288 -2.377 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.621 5.018 -3.427 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.189 1.813 -2.692 1.00 1.00 C ATOM 0 H ILE A 9 -1.774 2.571 -0.296 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.884 5.146 -0.667 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.274 3.202 -2.537 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.487 3.788 -3.122 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.356 3.428 -1.412 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.441 4.564 -4.401 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.620 5.453 -3.409 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.882 5.799 -3.248 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.821 1.404 -2.701 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.781 1.302 -1.933 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.648 1.667 -3.670 1.00 1.00 H new ATOM 128 N GLN A 10 -4.160 4.895 -0.891 1.00 1.00 N ATOM 129 CA GLN A 10 -5.396 5.666 -0.901 1.00 1.00 C ATOM 130 C GLN A 10 -5.561 6.455 0.397 1.00 1.00 C ATOM 131 O GLN A 10 -6.313 7.427 0.449 1.00 1.00 O ATOM 132 CB GLN A 10 -6.599 4.741 -1.106 1.00 1.00 C ATOM 133 CG GLN A 10 -6.803 4.321 -2.553 1.00 1.00 C ATOM 134 CD GLN A 10 -8.255 4.402 -2.984 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.975 3.403 -2.971 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.693 5.595 -3.370 1.00 1.00 N ATOM 0 H GLN A 10 -4.291 3.887 -0.808 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.344 6.373 -1.729 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.470 3.850 -0.492 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.499 5.245 -0.752 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.199 4.957 -3.201 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.445 3.300 -2.685 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.062 6.396 -3.365 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.661 5.710 -3.671 1.00 1.00 H new ATOM 145 N HIS A 11 -4.855 6.031 1.443 1.00 1.00 N ATOM 146 CA HIS A 11 -4.931 6.703 2.737 1.00 1.00 C ATOM 147 C HIS A 11 -3.836 7.756 2.878 1.00 1.00 C ATOM 148 O HIS A 11 -4.084 8.863 3.355 1.00 1.00 O ATOM 149 CB HIS A 11 -4.821 5.682 3.871 1.00 1.00 C ATOM 150 CG HIS A 11 -6.146 5.172 4.347 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.311 4.503 5.542 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.375 5.237 3.782 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.582 4.178 5.691 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.250 4.613 4.637 1.00 1.00 N ATOM 0 H HIS A 11 -4.226 5.228 1.420 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.897 7.205 2.797 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.217 4.840 3.534 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.294 6.137 4.709 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.621 5.694 2.835 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.004 3.647 6.531 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.252 4.503 4.483 1.00 1.00 H new ATOM 163 N THR A 12 -2.626 7.401 2.465 1.00 1.00 N ATOM 164 CA THR A 12 -1.489 8.313 2.547 1.00 1.00 C ATOM 165 C THR A 12 -0.886 8.560 1.168 1.00 1.00 C ATOM 166 O THR A 12 -0.542 9.690 0.821 1.00 1.00 O ATOM 167 CB THR A 12 -0.428 7.751 3.504 1.00 1.00 C ATOM 168 OG1 THR A 12 0.309 8.799 4.106 1.00 1.00 O ATOM 169 CG2 THR A 12 0.564 6.814 2.845 1.00 1.00 C ATOM 0 H THR A 12 -2.405 6.487 2.069 1.00 1.00 H new ATOM 0 HA THR A 12 -1.843 9.268 2.935 1.00 1.00 H new ATOM 0 HB THR A 12 -0.993 7.182 4.242 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.979 8.421 4.713 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.279 6.461 3.588 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.033 5.963 2.419 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.094 7.344 2.053 1.00 1.00 H new ATOM 177 N GLY A 13 -0.762 7.494 0.391 1.00 1.00 N ATOM 178 CA GLY A 13 -0.204 7.604 -0.936 1.00 1.00 C ATOM 179 C GLY A 13 1.250 7.183 -0.995 1.00 1.00 C ATOM 180 O GLY A 13 1.994 7.629 -1.869 1.00 1.00 O ATOM 0 H GLY A 13 -1.040 6.550 0.660 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.785 6.988 -1.622 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.294 8.635 -1.279 1.00 1.00 H new ATOM 184 N ASP A 14 1.659 6.322 -0.069 1.00 1.00 N ATOM 185 CA ASP A 14 3.037 5.847 -0.033 1.00 1.00 C ATOM 186 C ASP A 14 3.113 4.361 -0.361 1.00 1.00 C ATOM 187 O ASP A 14 3.009 3.490 0.516 1.00 1.00 O ATOM 188 CB ASP A 14 3.666 6.132 1.323 1.00 1.00 C ATOM 189 CG ASP A 14 5.158 5.863 1.335 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.631 5.097 0.470 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.854 6.420 2.210 1.00 1.00 O ATOM 0 H ASP A 14 1.059 5.941 0.663 1.00 1.00 H new ATOM 0 HA ASP A 14 3.600 6.387 -0.794 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.485 7.172 1.593 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.182 5.517 2.082 1.00 1.00 H new ATOM 196 N VAL A 15 3.300 4.089 -1.645 1.00 1.00 N ATOM 197 CA VAL A 15 3.397 2.729 -2.144 1.00 1.00 C ATOM 198 C VAL A 15 4.531 1.980 -1.471 1.00 1.00 C ATOM 199 O VAL A 15 4.343 0.880 -0.966 1.00 1.00 O ATOM 200 CB VAL A 15 3.615 2.712 -3.664 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.714 1.286 -4.186 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.509 3.473 -4.380 1.00 1.00 C ATOM 0 H VAL A 15 3.388 4.805 -2.367 1.00 1.00 H new ATOM 0 HA VAL A 15 2.454 2.234 -1.912 1.00 1.00 H new ATOM 0 HB VAL A 15 4.561 3.213 -3.871 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.868 1.303 -5.265 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.553 0.781 -3.708 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.792 0.751 -3.960 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.686 3.446 -5.455 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.547 3.010 -4.159 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.500 4.508 -4.039 1.00 1.00 H new ATOM 212 N LYS A 16 5.709 2.585 -1.470 1.00 1.00 N ATOM 213 CA LYS A 16 6.874 1.968 -0.855 1.00 1.00 C ATOM 214 C LYS A 16 6.625 1.706 0.624 1.00 1.00 C ATOM 215 O LYS A 16 7.142 0.742 1.189 1.00 1.00 O ATOM 216 CB LYS A 16 8.107 2.856 -1.034 1.00 1.00 C ATOM 217 CG LYS A 16 8.764 2.718 -2.398 1.00 1.00 C ATOM 218 CD LYS A 16 9.954 1.774 -2.352 1.00 1.00 C ATOM 219 CE LYS A 16 10.349 1.306 -3.743 1.00 1.00 C ATOM 220 NZ LYS A 16 10.436 2.437 -4.708 1.00 1.00 N ATOM 0 H LYS A 16 5.883 3.500 -1.887 1.00 1.00 H new ATOM 0 HA LYS A 16 7.056 1.014 -1.350 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.820 3.897 -0.882 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.836 2.610 -0.262 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.034 2.349 -3.119 1.00 1.00 H new ATOM 0 HG3 LYS A 16 9.089 3.698 -2.747 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.800 2.276 -1.882 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.711 0.911 -1.732 1.00 1.00 H new ATOM 0 HE2 LYS A 16 11.311 0.796 -3.694 1.00 1.00 H new ATOM 0 HE3 LYS A 16 9.620 0.579 -4.101 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 10.929 2.123 -5.568 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 9.478 2.756 -4.956 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.962 3.223 -4.275 1.00 1.00 H new ATOM 234 N ALA A 17 5.823 2.563 1.245 1.00 1.00 N ATOM 235 CA ALA A 17 5.505 2.408 2.655 1.00 1.00 C ATOM 236 C ALA A 17 4.716 1.134 2.884 1.00 1.00 C ATOM 237 O ALA A 17 5.146 0.257 3.637 1.00 1.00 O ATOM 238 CB ALA A 17 4.734 3.610 3.174 1.00 1.00 C ATOM 0 H ALA A 17 5.385 3.367 0.796 1.00 1.00 H new ATOM 0 HA ALA A 17 6.442 2.342 3.208 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.509 3.469 4.231 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.336 4.510 3.048 1.00 1.00 H new ATOM 0 HB3 ALA A 17 3.804 3.714 2.615 1.00 1.00 H new ATOM 244 N CYS A 18 3.567 1.017 2.228 1.00 1.00 N ATOM 245 CA CYS A 18 2.763 -0.188 2.388 1.00 1.00 C ATOM 246 C CYS A 18 3.441 -1.369 1.723 1.00 1.00 C ATOM 247 O CYS A 18 3.256 -2.514 2.119 1.00 1.00 O ATOM 248 CB CYS A 18 1.383 -0.005 1.799 1.00 1.00 C ATOM 249 SG CYS A 18 0.079 -0.866 2.748 1.00 1.00 S ATOM 0 H CYS A 18 3.180 1.720 1.598 1.00 1.00 H new ATOM 0 HA CYS A 18 2.665 -0.380 3.456 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.151 1.059 1.757 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.381 -0.373 0.773 1.00 1.00 H new ATOM 254 N GLU A 19 4.231 -1.073 0.707 1.00 1.00 N ATOM 255 CA GLU A 19 4.958 -2.104 -0.027 1.00 1.00 C ATOM 256 C GLU A 19 5.664 -3.035 0.942 1.00 1.00 C ATOM 257 O GLU A 19 5.563 -4.258 0.845 1.00 1.00 O ATOM 258 CB GLU A 19 5.983 -1.471 -0.960 1.00 1.00 C ATOM 259 CG GLU A 19 5.440 -1.149 -2.328 1.00 1.00 C ATOM 260 CD GLU A 19 6.003 -2.043 -3.415 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.462 -3.151 -3.611 1.00 1.00 O ATOM 262 OE2 GLU A 19 6.984 -1.635 -4.070 1.00 1.00 O ATOM 0 H GLU A 19 4.389 -0.124 0.367 1.00 1.00 H new ATOM 0 HA GLU A 19 4.242 -2.673 -0.619 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.360 -0.556 -0.504 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.831 -2.147 -1.066 1.00 1.00 H new ATOM 0 HG2 GLU A 19 4.354 -1.244 -2.313 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.666 -0.110 -2.567 1.00 1.00 H new ATOM 269 N GLU A 20 6.373 -2.432 1.881 1.00 1.00 N ATOM 270 CA GLU A 20 7.103 -3.184 2.894 1.00 1.00 C ATOM 271 C GLU A 20 6.218 -3.469 4.104 1.00 1.00 C ATOM 272 O GLU A 20 6.386 -4.482 4.782 1.00 1.00 O ATOM 273 CB GLU A 20 8.357 -2.430 3.329 1.00 1.00 C ATOM 274 CG GLU A 20 8.111 -0.958 3.580 1.00 1.00 C ATOM 275 CD GLU A 20 8.958 -0.405 4.709 1.00 1.00 C ATOM 276 OE1 GLU A 20 8.507 -0.461 5.872 1.00 1.00 O ATOM 277 OE2 GLU A 20 10.073 0.084 4.430 1.00 1.00 O ATOM 0 H GLU A 20 6.460 -1.419 1.965 1.00 1.00 H new ATOM 0 HA GLU A 20 7.402 -4.134 2.452 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.750 -2.886 4.238 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.123 -2.538 2.561 1.00 1.00 H new ATOM 0 HG2 GLU A 20 8.320 -0.399 2.668 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.057 -0.805 3.814 1.00 1.00 H new ATOM 284 N ALA A 21 5.277 -2.566 4.375 1.00 1.00 N ATOM 285 CA ALA A 21 4.370 -2.724 5.508 1.00 1.00 C ATOM 286 C ALA A 21 3.209 -3.666 5.183 1.00 1.00 C ATOM 287 O ALA A 21 2.411 -4.001 6.059 1.00 1.00 O ATOM 288 CB ALA A 21 3.841 -1.368 5.949 1.00 1.00 C ATOM 0 H ALA A 21 5.124 -1.720 3.826 1.00 1.00 H new ATOM 0 HA ALA A 21 4.937 -3.173 6.324 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.166 -1.498 6.795 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.674 -0.731 6.245 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.303 -0.901 5.124 1.00 1.00 H new ATOM 294 N CYS A 22 3.114 -4.091 3.925 1.00 1.00 N ATOM 295 CA CYS A 22 2.045 -4.990 3.498 1.00 1.00 C ATOM 296 C CYS A 22 2.604 -6.350 3.095 1.00 1.00 C ATOM 297 O CYS A 22 1.948 -7.378 3.268 1.00 1.00 O ATOM 298 CB CYS A 22 1.258 -4.382 2.331 1.00 1.00 C ATOM 299 SG CYS A 22 -0.300 -5.253 1.960 1.00 1.00 S ATOM 0 H CYS A 22 3.764 -3.827 3.184 1.00 1.00 H new ATOM 0 HA CYS A 22 1.370 -5.128 4.343 1.00 1.00 H new ATOM 0 HB2 CYS A 22 1.035 -3.340 2.559 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.886 -4.386 1.440 1.00 1.00 H new ATOM 304 N GLN A 23 3.820 -6.353 2.557 1.00 1.00 N ATOM 305 CA GLN A 23 4.464 -7.589 2.130 1.00 1.00 C ATOM 306 C GLN A 23 4.822 -8.459 3.331 1.00 1.00 C ATOM 307 O GLN A 23 4.926 -7.910 4.449 1.00 1.00 O ATOM 308 CB GLN A 23 5.723 -7.280 1.318 1.00 1.00 C ATOM 309 CG GLN A 23 5.445 -7.007 -0.152 1.00 1.00 C ATOM 310 CD GLN A 23 5.773 -8.194 -1.036 1.00 1.00 C ATOM 311 OE1 GLN A 23 6.852 -8.779 -0.936 1.00 1.00 O ATOM 312 NE2 GLN A 23 4.842 -8.557 -1.910 1.00 1.00 N ATOM 313 OXT GLN A 23 4.994 -9.682 3.145 1.00 1.00 O ATOM 0 H GLN A 23 4.379 -5.513 2.407 1.00 1.00 H new ATOM 0 HA GLN A 23 3.761 -8.137 1.503 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.222 -6.414 1.752 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.413 -8.120 1.399 1.00 1.00 H new ATOM 0 HG2 GLN A 23 4.394 -6.745 -0.277 1.00 1.00 H new ATOM 0 HG3 GLN A 23 6.029 -6.145 -0.475 1.00 1.00 H new ATOM 0 HE21 GLN A 23 3.962 -8.044 -1.960 1.00 1.00 H new ATOM 0 HE22 GLN A 23 5.007 -9.348 -2.532 1.00 1.00 H new TER 322 GLN A 23