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= -1.65 K(o=-1.7,f=-3.2!) USER MOD Single : A 1 ASN N :NH3+ 145:sc= 0.015 (180deg=-0.157) USER MOD Single : A 10 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.003) USER MOD Single : A 11 HIS : no HD1:sc= -0.0209 X(o=-0.021,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=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.473 -5.354 -7.713 1.00 1.00 N ATOM 2 CA ASN A 1 -2.227 -4.509 -6.516 1.00 1.00 C ATOM 3 C ASN A 1 -2.916 -5.087 -5.284 1.00 1.00 C ATOM 4 O ASN A 1 -4.011 -5.642 -5.375 1.00 1.00 O ATOM 5 CB ASN A 1 -2.749 -3.100 -6.800 1.00 1.00 C ATOM 6 CG ASN A 1 -4.192 -3.097 -7.263 1.00 1.00 C ATOM 7 OD1 ASN A 1 -5.077 -3.610 -6.577 1.00 1.00 O ATOM 8 ND2 ASN A 1 -4.436 -2.521 -8.433 1.00 1.00 N ATOM 0 H1 ASN A 1 -2.551 -4.749 -8.555 1.00 1.00 H new ATOM 0 H2 ASN A 1 -1.683 -6.019 -7.837 1.00 1.00 H new ATOM 0 H3 ASN A 1 -3.357 -5.887 -7.586 1.00 1.00 H new ATOM 0 HA ASN A 1 -1.157 -4.480 -6.311 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -2.659 -2.494 -5.898 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -2.126 -2.632 -7.562 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -5.388 -2.491 -8.798 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -3.672 -2.108 -8.968 1.00 1.00 H new ATOM 17 N ASP A 2 -2.268 -4.952 -4.132 1.00 1.00 N ATOM 18 CA ASP A 2 -2.820 -5.460 -2.881 1.00 1.00 C ATOM 19 C ASP A 2 -3.885 -4.512 -2.332 1.00 1.00 C ATOM 20 O ASP A 2 -3.724 -3.293 -2.382 1.00 1.00 O ATOM 21 CB ASP A 2 -1.708 -5.650 -1.848 1.00 1.00 C ATOM 22 CG ASP A 2 -1.015 -6.990 -1.984 1.00 1.00 C ATOM 23 OD1 ASP A 2 -0.101 -7.104 -2.827 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.385 -7.928 -1.246 1.00 1.00 O ATOM 0 H ASP A 2 -1.361 -4.495 -4.038 1.00 1.00 H new ATOM 0 HA ASP A 2 -3.286 -6.424 -3.083 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.974 -4.852 -1.958 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -2.128 -5.561 -0.846 1.00 1.00 H new ATOM 29 N PRO A 3 -4.990 -5.060 -1.796 1.00 1.00 N ATOM 30 CA PRO A 3 -6.077 -4.250 -1.237 1.00 1.00 C ATOM 31 C PRO A 3 -5.622 -3.424 -0.049 1.00 1.00 C ATOM 32 O PRO A 3 -6.045 -2.283 0.133 1.00 1.00 O ATOM 33 CB PRO A 3 -7.119 -5.286 -0.801 1.00 1.00 C ATOM 34 CG PRO A 3 -6.361 -6.561 -0.662 1.00 1.00 C ATOM 35 CD PRO A 3 -5.267 -6.503 -1.688 1.00 1.00 C ATOM 0 HA PRO A 3 -6.458 -3.529 -1.961 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.588 -5.001 0.141 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -7.916 -5.379 -1.539 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -5.950 -6.663 0.342 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -7.009 -7.421 -0.830 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.386 -7.060 -1.370 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.585 -6.925 -2.641 1.00 1.00 H new ATOM 43 N CYS A 4 -4.751 -4.009 0.748 1.00 1.00 N ATOM 44 CA CYS A 4 -4.216 -3.338 1.925 1.00 1.00 C ATOM 45 C CYS A 4 -3.394 -2.126 1.507 1.00 1.00 C ATOM 46 O CYS A 4 -3.758 -0.989 1.800 1.00 1.00 O ATOM 47 CB CYS A 4 -3.376 -4.323 2.755 1.00 1.00 C ATOM 48 SG CYS A 4 -1.940 -3.593 3.618 1.00 1.00 S ATOM 0 H CYS A 4 -4.394 -4.954 0.604 1.00 1.00 H new ATOM 0 HA CYS A 4 -5.040 -2.988 2.547 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.024 -4.792 3.496 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.019 -5.115 2.096 1.00 1.00 H new ATOM 53 N GLU A 5 -2.291 -2.373 0.810 1.00 1.00 N ATOM 54 CA GLU A 5 -1.433 -1.293 0.343 1.00 1.00 C ATOM 55 C GLU A 5 -2.234 -0.321 -0.517 1.00 1.00 C ATOM 56 O GLU A 5 -1.924 0.867 -0.580 1.00 1.00 O ATOM 57 CB GLU A 5 -0.252 -1.857 -0.452 1.00 1.00 C ATOM 58 CG GLU A 5 0.561 -2.888 0.313 1.00 1.00 C ATOM 59 CD GLU A 5 1.395 -3.766 -0.600 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.831 -3.273 -1.662 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.613 -4.945 -0.252 1.00 1.00 O ATOM 0 H GLU A 5 -1.971 -3.308 0.557 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.044 -0.757 1.208 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.626 -2.310 -1.370 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.402 -1.036 -0.746 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.216 -2.378 1.019 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.112 -3.514 0.899 1.00 1.00 H new ATOM 68 N GLU A 6 -3.278 -0.832 -1.169 1.00 1.00 N ATOM 69 CA GLU A 6 -4.130 -0.006 -2.009 1.00 1.00 C ATOM 70 C GLU A 6 -4.944 0.957 -1.151 1.00 1.00 C ATOM 71 O GLU A 6 -4.927 2.171 -1.367 1.00 1.00 O ATOM 72 CB GLU A 6 -5.056 -0.895 -2.847 1.00 1.00 C ATOM 73 CG GLU A 6 -6.204 -0.147 -3.498 1.00 1.00 C ATOM 74 CD GLU A 6 -6.478 -0.615 -4.914 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.071 -1.747 -5.253 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.099 0.148 -5.682 1.00 1.00 O ATOM 0 H GLU A 6 -3.550 -1.814 -1.129 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.504 0.580 -2.682 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -4.468 -1.385 -3.623 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.462 -1.681 -2.211 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.104 -0.276 -2.896 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.978 0.919 -3.509 1.00 1.00 H new ATOM 83 N VAL A 7 -5.642 0.406 -0.165 1.00 1.00 N ATOM 84 CA VAL A 7 -6.447 1.211 0.737 1.00 1.00 C ATOM 85 C VAL A 7 -5.549 2.115 1.572 1.00 1.00 C ATOM 86 O VAL A 7 -5.932 3.222 1.950 1.00 1.00 O ATOM 87 CB VAL A 7 -7.293 0.325 1.666 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.982 1.155 2.738 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.308 -0.471 0.861 1.00 1.00 C ATOM 0 H VAL A 7 -5.665 -0.595 0.028 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.120 1.820 0.134 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.625 -0.375 2.168 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.573 0.502 3.380 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.232 1.671 3.337 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.636 1.888 2.266 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.899 -1.093 1.534 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.967 0.214 0.327 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.787 -1.105 0.144 1.00 1.00 H new ATOM 99 N CYS A 8 -4.347 1.625 1.844 1.00 1.00 N ATOM 100 CA CYS A 8 -3.368 2.365 2.623 1.00 1.00 C ATOM 101 C CYS A 8 -2.694 3.422 1.755 1.00 1.00 C ATOM 102 O CYS A 8 -2.342 4.500 2.234 1.00 1.00 O ATOM 103 CB CYS A 8 -2.344 1.385 3.210 1.00 1.00 C ATOM 104 SG CYS A 8 -0.640 2.012 3.354 1.00 1.00 S ATOM 0 H CYS A 8 -4.026 0.708 1.532 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.864 2.882 3.445 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.685 1.083 4.200 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.330 0.489 2.590 1.00 1.00 H new ATOM 109 N ILE A 9 -2.529 3.113 0.473 1.00 1.00 N ATOM 110 CA ILE A 9 -1.913 4.046 -0.458 1.00 1.00 C ATOM 111 C ILE A 9 -2.828 5.248 -0.668 1.00 1.00 C ATOM 112 O ILE A 9 -2.372 6.391 -0.714 1.00 1.00 O ATOM 113 CB ILE A 9 -1.594 3.371 -1.811 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.192 2.765 -1.764 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.705 4.358 -2.969 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.092 1.426 -2.452 1.00 1.00 C ATOM 0 H ILE A 9 -2.813 2.226 0.058 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.970 4.381 -0.027 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.327 2.582 -1.980 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.510 3.457 -2.229 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.112 2.654 -0.723 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.474 3.849 -3.905 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.719 4.755 -3.013 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.001 5.177 -2.818 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.930 1.055 -2.380 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.769 0.719 -1.972 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.365 1.535 -3.502 1.00 1.00 H new ATOM 128 N GLN A 10 -4.125 4.977 -0.787 1.00 1.00 N ATOM 129 CA GLN A 10 -5.108 6.034 -0.981 1.00 1.00 C ATOM 130 C GLN A 10 -5.241 6.891 0.275 1.00 1.00 C ATOM 131 O GLN A 10 -5.693 8.034 0.213 1.00 1.00 O ATOM 132 CB GLN A 10 -6.466 5.436 -1.352 1.00 1.00 C ATOM 133 CG GLN A 10 -6.501 4.822 -2.743 1.00 1.00 C ATOM 134 CD GLN A 10 -7.624 5.378 -3.598 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.440 4.629 -4.135 1.00 1.00 O ATOM 136 NE2 GLN A 10 -7.672 6.698 -3.727 1.00 1.00 N ATOM 0 H GLN A 10 -4.517 4.036 -0.752 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.765 6.669 -1.797 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.730 4.672 -0.620 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.226 6.215 -1.288 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.548 5.002 -3.240 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.616 3.742 -2.656 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -6.975 7.281 -3.264 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.406 7.129 -4.289 1.00 1.00 H new ATOM 145 N HIS A 11 -4.841 6.332 1.414 1.00 1.00 N ATOM 146 CA HIS A 11 -4.912 7.045 2.683 1.00 1.00 C ATOM 147 C HIS A 11 -3.590 7.741 2.991 1.00 1.00 C ATOM 148 O HIS A 11 -3.566 8.903 3.395 1.00 1.00 O ATOM 149 CB HIS A 11 -5.269 6.081 3.816 1.00 1.00 C ATOM 150 CG HIS A 11 -6.743 5.926 4.030 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.298 5.623 5.256 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.779 6.033 3.166 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.611 5.550 5.137 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.928 5.796 3.879 1.00 1.00 N ATOM 0 H HIS A 11 -4.464 5.387 1.483 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.691 7.803 2.601 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.837 5.104 3.600 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.811 6.434 4.740 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.714 6.262 2.113 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.307 5.327 5.933 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.874 5.808 3.498 1.00 1.00 H new ATOM 163 N THR A 12 -2.495 7.020 2.793 1.00 1.00 N ATOM 164 CA THR A 12 -1.165 7.560 3.044 1.00 1.00 C ATOM 165 C THR A 12 -0.597 8.206 1.787 1.00 1.00 C ATOM 166 O THR A 12 -0.470 9.427 1.705 1.00 1.00 O ATOM 167 CB THR A 12 -0.226 6.456 3.534 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.748 5.832 4.693 1.00 1.00 O ATOM 169 CG2 THR A 12 1.163 6.958 3.870 1.00 1.00 C ATOM 0 H THR A 12 -2.501 6.057 2.458 1.00 1.00 H new ATOM 0 HA THR A 12 -1.250 8.323 3.818 1.00 1.00 H new ATOM 0 HB THR A 12 -0.151 5.752 2.706 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.134 5.128 4.990 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.778 6.125 4.211 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.614 7.403 2.983 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.098 7.708 4.658 1.00 1.00 H new ATOM 177 N GLY A 13 -0.264 7.377 0.806 1.00 1.00 N ATOM 178 CA GLY A 13 0.277 7.874 -0.434 1.00 1.00 C ATOM 179 C GLY A 13 1.629 7.278 -0.781 1.00 1.00 C ATOM 180 O GLY A 13 2.139 7.493 -1.881 1.00 1.00 O ATOM 0 H GLY A 13 -0.362 6.363 0.853 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.425 7.660 -1.240 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.371 8.958 -0.373 1.00 1.00 H new ATOM 184 N ASP A 14 2.218 6.530 0.149 1.00 1.00 N ATOM 185 CA ASP A 14 3.519 5.916 -0.088 1.00 1.00 C ATOM 186 C ASP A 14 3.381 4.425 -0.373 1.00 1.00 C ATOM 187 O ASP A 14 3.330 3.592 0.540 1.00 1.00 O ATOM 188 CB ASP A 14 4.448 6.149 1.097 1.00 1.00 C ATOM 189 CG ASP A 14 5.869 5.702 0.815 1.00 1.00 C ATOM 190 OD1 ASP A 14 6.065 4.898 -0.120 1.00 1.00 O ATOM 191 OD2 ASP A 14 6.787 6.160 1.528 1.00 1.00 O ATOM 0 H ASP A 14 1.817 6.336 1.067 1.00 1.00 H new ATOM 0 HA ASP A 14 3.955 6.388 -0.968 1.00 1.00 H new ATOM 0 HB2 ASP A 14 4.447 7.209 1.353 1.00 1.00 H new ATOM 0 HB3 ASP A 14 4.067 5.612 1.965 1.00 1.00 H new ATOM 196 N VAL A 15 3.323 4.108 -1.658 1.00 1.00 N ATOM 197 CA VAL A 15 3.189 2.735 -2.114 1.00 1.00 C ATOM 198 C VAL A 15 4.330 1.866 -1.610 1.00 1.00 C ATOM 199 O VAL A 15 4.104 0.837 -0.980 1.00 1.00 O ATOM 200 CB VAL A 15 3.143 2.670 -3.649 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.013 1.233 -4.137 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.012 3.532 -4.188 1.00 1.00 C ATOM 0 H VAL A 15 3.367 4.794 -2.411 1.00 1.00 H new ATOM 0 HA VAL A 15 2.253 2.354 -1.707 1.00 1.00 H new ATOM 0 HB VAL A 15 4.085 3.064 -4.031 1.00 1.00 H new ATOM 0 HG11 VAL A 15 2.983 1.220 -5.227 1.00 1.00 H new ATOM 0 HG12 VAL A 15 3.868 0.652 -3.791 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.095 0.797 -3.744 1.00 1.00 H new ATOM 0 HG21 VAL A 15 1.996 3.473 -5.276 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.062 3.175 -3.791 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.166 4.567 -3.883 1.00 1.00 H new ATOM 212 N LYS A 16 5.553 2.286 -1.895 1.00 1.00 N ATOM 213 CA LYS A 16 6.731 1.541 -1.471 1.00 1.00 C ATOM 214 C LYS A 16 6.732 1.335 0.037 1.00 1.00 C ATOM 215 O LYS A 16 7.180 0.300 0.531 1.00 1.00 O ATOM 216 CB LYS A 16 8.006 2.270 -1.900 1.00 1.00 C ATOM 217 CG LYS A 16 8.461 1.923 -3.309 1.00 1.00 C ATOM 218 CD LYS A 16 9.945 2.197 -3.497 1.00 1.00 C ATOM 219 CE LYS A 16 10.226 3.688 -3.602 1.00 1.00 C ATOM 220 NZ LYS A 16 11.603 4.027 -3.148 1.00 1.00 N ATOM 0 H LYS A 16 5.757 3.138 -2.418 1.00 1.00 H new ATOM 0 HA LYS A 16 6.702 0.563 -1.952 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.839 3.345 -1.836 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.805 2.029 -1.199 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.255 0.872 -3.511 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.888 2.504 -4.031 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.503 1.778 -2.659 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.298 1.695 -4.398 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.095 4.010 -4.635 1.00 1.00 H new ATOM 0 HE3 LYS A 16 9.500 4.237 -3.002 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.755 5.052 -3.235 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.721 3.743 -2.155 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 12.297 3.523 -3.737 1.00 1.00 H new ATOM 234 N ALA A 17 6.224 2.322 0.767 1.00 1.00 N ATOM 235 CA ALA A 17 6.167 2.233 2.217 1.00 1.00 C ATOM 236 C ALA A 17 5.249 1.105 2.654 1.00 1.00 C ATOM 237 O ALA A 17 5.656 0.219 3.407 1.00 1.00 O ATOM 238 CB ALA A 17 5.712 3.550 2.822 1.00 1.00 C ATOM 0 H ALA A 17 5.848 3.187 0.379 1.00 1.00 H new ATOM 0 HA ALA A 17 7.172 2.017 2.579 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.677 3.459 3.908 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.412 4.338 2.546 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.719 3.799 2.447 1.00 1.00 H new ATOM 244 N CYS A 18 4.011 1.127 2.174 1.00 1.00 N ATOM 245 CA CYS A 18 3.064 0.080 2.529 1.00 1.00 C ATOM 246 C CYS A 18 3.457 -1.238 1.882 1.00 1.00 C ATOM 247 O CYS A 18 3.173 -2.313 2.405 1.00 1.00 O ATOM 248 CB CYS A 18 1.650 0.455 2.109 1.00 1.00 C ATOM 249 SG CYS A 18 0.440 0.299 3.457 1.00 1.00 S ATOM 0 H CYS A 18 3.645 1.845 1.549 1.00 1.00 H new ATOM 0 HA CYS A 18 3.087 -0.033 3.613 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.646 1.482 1.743 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.344 -0.181 1.278 1.00 1.00 H new ATOM 254 N GLU A 19 4.116 -1.140 0.738 1.00 1.00 N ATOM 255 CA GLU A 19 4.564 -2.321 0.005 1.00 1.00 C ATOM 256 C GLU A 19 5.345 -3.253 0.918 1.00 1.00 C ATOM 257 O GLU A 19 5.122 -4.463 0.934 1.00 1.00 O ATOM 258 CB GLU A 19 5.434 -1.911 -1.177 1.00 1.00 C ATOM 259 CG GLU A 19 4.648 -1.436 -2.373 1.00 1.00 C ATOM 260 CD GLU A 19 4.855 -2.304 -3.599 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.113 -3.514 -3.434 1.00 1.00 O ATOM 262 OE2 GLU A 19 4.761 -1.771 -4.725 1.00 1.00 O ATOM 0 H GLU A 19 4.355 -0.254 0.293 1.00 1.00 H new ATOM 0 HA GLU A 19 3.684 -2.847 -0.365 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.111 -1.118 -0.860 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.052 -2.759 -1.473 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.588 -1.419 -2.121 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.936 -0.411 -2.607 1.00 1.00 H new ATOM 269 N GLU A 20 6.261 -2.670 1.680 1.00 1.00 N ATOM 270 CA GLU A 20 7.085 -3.434 2.609 1.00 1.00 C ATOM 271 C GLU A 20 6.445 -3.489 3.994 1.00 1.00 C ATOM 272 O GLU A 20 6.688 -4.420 4.762 1.00 1.00 O ATOM 273 CB GLU A 20 8.486 -2.829 2.706 1.00 1.00 C ATOM 274 CG GLU A 20 8.484 -1.317 2.774 1.00 1.00 C ATOM 275 CD GLU A 20 9.575 -0.767 3.673 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.689 -0.516 3.168 1.00 1.00 O ATOM 277 OE2 GLU A 20 9.313 -0.588 4.881 1.00 1.00 O ATOM 0 H GLU A 20 6.453 -1.668 1.673 1.00 1.00 H new ATOM 0 HA GLU A 20 7.163 -4.451 2.225 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.984 -3.225 3.591 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.071 -3.146 1.843 1.00 1.00 H new ATOM 0 HG2 GLU A 20 8.609 -0.913 1.770 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.514 -0.976 3.137 1.00 1.00 H new ATOM 284 N ALA A 21 5.631 -2.485 4.309 1.00 1.00 N ATOM 285 CA ALA A 21 4.962 -2.421 5.604 1.00 1.00 C ATOM 286 C ALA A 21 3.754 -3.355 5.664 1.00 1.00 C ATOM 287 O ALA A 21 3.276 -3.692 6.748 1.00 1.00 O ATOM 288 CB ALA A 21 4.536 -0.991 5.903 1.00 1.00 C ATOM 0 H ALA A 21 5.419 -1.706 3.686 1.00 1.00 H new ATOM 0 HA ALA A 21 5.673 -2.752 6.361 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.038 -0.955 6.872 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.415 -0.346 5.922 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.850 -0.646 5.129 1.00 1.00 H new ATOM 294 N CYS A 22 3.260 -3.770 4.500 1.00 1.00 N ATOM 295 CA CYS A 22 2.106 -4.663 4.435 1.00 1.00 C ATOM 296 C CYS A 22 2.514 -6.073 4.010 1.00 1.00 C ATOM 297 O CYS A 22 1.662 -6.932 3.787 1.00 1.00 O ATOM 298 CB CYS A 22 1.057 -4.108 3.467 1.00 1.00 C ATOM 299 SG CYS A 22 -0.514 -5.032 3.469 1.00 1.00 S ATOM 0 H CYS A 22 3.639 -3.503 3.592 1.00 1.00 H new ATOM 0 HA CYS A 22 1.676 -4.722 5.435 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.855 -3.068 3.723 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.469 -4.114 2.458 1.00 1.00 H new ATOM 304 N GLN A 23 3.819 -6.311 3.904 1.00 1.00 N ATOM 305 CA GLN A 23 4.326 -7.621 3.508 1.00 1.00 C ATOM 306 C GLN A 23 3.825 -8.708 4.453 1.00 1.00 C ATOM 307 O GLN A 23 3.139 -9.636 3.974 1.00 1.00 O ATOM 308 CB GLN A 23 5.855 -7.613 3.489 1.00 1.00 C ATOM 309 CG GLN A 23 6.443 -7.143 2.169 1.00 1.00 C ATOM 310 CD GLN A 23 7.955 -7.260 2.130 1.00 1.00 C ATOM 311 OE1 GLN A 23 8.626 -7.118 3.153 1.00 1.00 O ATOM 312 NE2 GLN A 23 8.498 -7.519 0.947 1.00 1.00 N ATOM 313 OXT GLN A 23 4.123 -8.624 5.662 1.00 1.00 O ATOM 0 H GLN A 23 4.542 -5.615 4.086 1.00 1.00 H new ATOM 0 HA GLN A 23 3.956 -7.838 2.506 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.217 -6.967 4.289 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.218 -8.618 3.702 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.016 -7.730 1.356 1.00 1.00 H new ATOM 0 HG3 GLN A 23 6.158 -6.105 1.997 1.00 1.00 H new ATOM 0 HE21 GLN A 23 7.903 -7.629 0.126 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.510 -7.608 0.859 1.00 1.00 H new TER 322 GLN A 23