USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 141 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 10 GLN : amide:sc= -1.77! C(o=-1.8!,f=-2.3!) USER MOD Single : A 11 HIS : no HD1:sc= -1.22 X(o=-1.2,f=-0.79) 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=-0.038) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -3.519 -5.356 -4.454 1.00 1.00 N ATOM 18 CA ASP A 2 -3.951 -5.715 -3.109 1.00 1.00 C ATOM 19 C ASP A 2 -4.728 -4.569 -2.462 1.00 1.00 C ATOM 20 O ASP A 2 -4.290 -3.419 -2.497 1.00 1.00 O ATOM 21 CB ASP A 2 -2.744 -6.078 -2.243 1.00 1.00 C ATOM 22 CG ASP A 2 -2.251 -7.490 -2.498 1.00 1.00 C ATOM 23 OD1 ASP A 2 -1.562 -7.702 -3.518 1.00 1.00 O ATOM 24 OD2 ASP A 2 -2.556 -8.381 -1.680 1.00 1.00 O ATOM 0 HA ASP A 2 -4.609 -6.580 -3.185 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.936 -5.373 -2.438 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.011 -5.974 -1.191 1.00 1.00 H new ATOM 29 N PRO A 3 -5.893 -4.865 -1.856 1.00 1.00 N ATOM 30 CA PRO A 3 -6.722 -3.848 -1.199 1.00 1.00 C ATOM 31 C PRO A 3 -5.960 -3.100 -0.123 1.00 1.00 C ATOM 32 O PRO A 3 -6.115 -1.893 0.040 1.00 1.00 O ATOM 33 CB PRO A 3 -7.874 -4.652 -0.582 1.00 1.00 C ATOM 34 CG PRO A 3 -7.410 -6.069 -0.576 1.00 1.00 C ATOM 35 CD PRO A 3 -6.490 -6.205 -1.754 1.00 1.00 C ATOM 0 HA PRO A 3 -7.057 -3.084 -1.900 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.097 -4.307 0.428 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.788 -4.540 -1.166 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.892 -6.307 0.353 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.252 -6.756 -0.657 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.734 -6.973 -1.591 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.031 -6.477 -2.660 1.00 1.00 H new ATOM 43 N CYS A 4 -5.132 -3.828 0.599 1.00 1.00 N ATOM 44 CA CYS A 4 -4.325 -3.245 1.663 1.00 1.00 C ATOM 45 C CYS A 4 -3.431 -2.145 1.098 1.00 1.00 C ATOM 46 O CYS A 4 -3.616 -0.962 1.395 1.00 1.00 O ATOM 47 CB CYS A 4 -3.495 -4.340 2.350 1.00 1.00 C ATOM 48 SG CYS A 4 -1.893 -3.795 3.033 1.00 1.00 S ATOM 0 H CYS A 4 -4.997 -4.831 0.470 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.980 -2.797 2.410 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.088 -4.769 3.158 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.311 -5.138 1.631 1.00 1.00 H new ATOM 53 N GLU A 5 -2.474 -2.541 0.268 1.00 1.00 N ATOM 54 CA GLU A 5 -1.567 -1.589 -0.353 1.00 1.00 C ATOM 55 C GLU A 5 -2.360 -0.465 -1.018 1.00 1.00 C ATOM 56 O GLU A 5 -1.934 0.693 -1.034 1.00 1.00 O ATOM 57 CB GLU A 5 -0.680 -2.304 -1.374 1.00 1.00 C ATOM 58 CG GLU A 5 0.717 -2.609 -0.861 1.00 1.00 C ATOM 59 CD GLU A 5 1.731 -2.748 -1.980 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.690 -1.930 -2.922 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.565 -3.675 -1.912 1.00 1.00 O ATOM 0 H GLU A 5 -2.307 -3.514 0.011 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.928 -1.151 0.414 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.161 -3.237 -1.670 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.602 -1.687 -2.270 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.034 -1.814 -0.185 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.694 -3.531 -0.280 1.00 1.00 H new ATOM 68 N GLU A 6 -3.532 -0.818 -1.540 1.00 1.00 N ATOM 69 CA GLU A 6 -4.405 0.154 -2.186 1.00 1.00 C ATOM 70 C GLU A 6 -5.003 1.098 -1.153 1.00 1.00 C ATOM 71 O GLU A 6 -5.167 2.292 -1.405 1.00 1.00 O ATOM 72 CB GLU A 6 -5.521 -0.554 -2.956 1.00 1.00 C ATOM 73 CG GLU A 6 -5.909 0.147 -4.246 1.00 1.00 C ATOM 74 CD GLU A 6 -6.879 -0.664 -5.082 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.535 -1.807 -5.449 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.984 -0.156 -5.370 1.00 1.00 O ATOM 0 H GLU A 6 -3.898 -1.770 -1.527 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.809 0.734 -2.890 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.203 -1.571 -3.186 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.400 -0.632 -2.316 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.358 1.112 -4.010 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.011 0.347 -4.830 1.00 1.00 H new ATOM 83 N VAL A 7 -5.320 0.553 0.016 1.00 1.00 N ATOM 84 CA VAL A 7 -5.891 1.341 1.096 1.00 1.00 C ATOM 85 C VAL A 7 -4.881 2.366 1.588 1.00 1.00 C ATOM 86 O VAL A 7 -5.239 3.488 1.945 1.00 1.00 O ATOM 87 CB VAL A 7 -6.339 0.449 2.268 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.708 1.287 3.487 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.506 -0.436 1.852 1.00 1.00 C ATOM 0 H VAL A 7 -5.190 -0.434 0.238 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.769 1.854 0.704 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.501 -0.191 2.543 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -7.021 0.630 4.299 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.843 1.869 3.804 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.525 1.962 3.231 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.808 -1.059 2.694 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.344 0.189 1.543 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.202 -1.072 1.021 1.00 1.00 H new ATOM 99 N CYS A 8 -3.612 1.973 1.593 1.00 1.00 N ATOM 100 CA CYS A 8 -2.546 2.866 2.031 1.00 1.00 C ATOM 101 C CYS A 8 -2.327 3.975 1.019 1.00 1.00 C ATOM 102 O CYS A 8 -2.494 5.155 1.325 1.00 1.00 O ATOM 103 CB CYS A 8 -1.235 2.107 2.217 1.00 1.00 C ATOM 104 SG CYS A 8 -1.268 0.850 3.526 1.00 1.00 S ATOM 0 H CYS A 8 -3.298 1.048 1.301 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.853 3.294 2.985 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.973 1.625 1.275 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.444 2.823 2.439 1.00 1.00 H new ATOM 109 N ILE A 9 -1.943 3.587 -0.191 1.00 1.00 N ATOM 110 CA ILE A 9 -1.691 4.550 -1.251 1.00 1.00 C ATOM 111 C ILE A 9 -2.867 5.512 -1.414 1.00 1.00 C ATOM 112 O ILE A 9 -2.678 6.713 -1.602 1.00 1.00 O ATOM 113 CB ILE A 9 -1.396 3.837 -2.583 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.034 3.144 -2.504 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.434 4.819 -3.748 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.100 1.661 -2.768 1.00 1.00 C ATOM 0 H ILE A 9 -1.800 2.614 -0.460 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.813 5.130 -0.967 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.168 3.087 -2.758 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.642 3.604 -3.225 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.393 3.311 -1.515 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.222 4.290 -4.677 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.422 5.275 -3.807 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.685 5.595 -3.594 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.900 1.234 -2.696 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.750 1.189 -2.031 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.498 1.487 -3.768 1.00 1.00 H new ATOM 128 N GLN A 10 -4.078 4.979 -1.334 1.00 1.00 N ATOM 129 CA GLN A 10 -5.275 5.799 -1.464 1.00 1.00 C ATOM 130 C GLN A 10 -5.506 6.637 -0.205 1.00 1.00 C ATOM 131 O GLN A 10 -6.243 7.621 -0.232 1.00 1.00 O ATOM 132 CB GLN A 10 -6.495 4.923 -1.763 1.00 1.00 C ATOM 133 CG GLN A 10 -7.225 4.450 -0.522 1.00 1.00 C ATOM 134 CD GLN A 10 -8.133 3.266 -0.788 1.00 1.00 C ATOM 135 OE1 GLN A 10 -7.820 2.401 -1.605 1.00 1.00 O ATOM 136 NE2 GLN A 10 -9.265 3.221 -0.095 1.00 1.00 N ATOM 0 H GLN A 10 -4.258 3.987 -1.180 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.128 6.483 -2.300 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -7.188 5.483 -2.390 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.175 4.054 -2.339 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.496 4.178 0.241 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.817 5.272 -0.119 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.484 3.961 0.572 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.915 2.447 -0.230 1.00 1.00 H new ATOM 145 N HIS A 11 -4.871 6.240 0.898 1.00 1.00 N ATOM 146 CA HIS A 11 -5.013 6.957 2.159 1.00 1.00 C ATOM 147 C HIS A 11 -3.921 8.009 2.324 1.00 1.00 C ATOM 148 O HIS A 11 -4.206 9.190 2.523 1.00 1.00 O ATOM 149 CB HIS A 11 -4.972 5.979 3.335 1.00 1.00 C ATOM 150 CG HIS A 11 -6.313 5.416 3.691 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.640 4.997 4.964 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.416 5.206 2.934 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.884 4.552 4.974 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.376 4.669 3.755 1.00 1.00 N ATOM 0 H HIS A 11 -4.256 5.428 0.941 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.978 7.464 2.146 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.296 5.159 3.092 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.557 6.487 4.206 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.521 5.421 1.881 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.408 4.160 5.833 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.318 4.403 3.469 1.00 1.00 H new ATOM 163 N THR A 12 -2.671 7.569 2.245 1.00 1.00 N ATOM 164 CA THR A 12 -1.532 8.470 2.390 1.00 1.00 C ATOM 165 C THR A 12 -0.842 8.701 1.050 1.00 1.00 C ATOM 166 O THR A 12 -0.492 9.830 0.704 1.00 1.00 O ATOM 167 CB THR A 12 -0.538 7.908 3.416 1.00 1.00 C ATOM 168 OG1 THR A 12 0.188 8.954 4.036 1.00 1.00 O ATOM 169 CG2 THR A 12 0.467 6.937 2.834 1.00 1.00 C ATOM 0 H THR A 12 -2.419 6.594 2.081 1.00 1.00 H new ATOM 0 HA THR A 12 -1.901 9.431 2.748 1.00 1.00 H new ATOM 0 HB THR A 12 -1.155 7.367 4.134 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.815 8.576 4.688 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.133 6.586 3.623 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.058 6.087 2.398 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.051 7.437 2.062 1.00 1.00 H new ATOM 177 N GLY A 13 -0.654 7.624 0.302 1.00 1.00 N ATOM 178 CA GLY A 13 -0.012 7.719 -0.988 1.00 1.00 C ATOM 179 C GLY A 13 1.431 7.259 -0.959 1.00 1.00 C ATOM 180 O GLY A 13 2.233 7.666 -1.798 1.00 1.00 O ATOM 0 H GLY A 13 -0.937 6.681 0.570 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.566 7.119 -1.710 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.053 8.752 -1.334 1.00 1.00 H new ATOM 184 N ASP A 14 1.763 6.404 0.004 1.00 1.00 N ATOM 185 CA ASP A 14 3.124 5.892 0.123 1.00 1.00 C ATOM 186 C ASP A 14 3.181 4.408 -0.218 1.00 1.00 C ATOM 187 O ASP A 14 3.003 3.532 0.642 1.00 1.00 O ATOM 188 CB ASP A 14 3.671 6.146 1.520 1.00 1.00 C ATOM 189 CG ASP A 14 5.158 5.864 1.618 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.675 5.108 0.768 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.804 6.397 2.543 1.00 1.00 O ATOM 0 H ASP A 14 1.114 6.053 0.708 1.00 1.00 H new ATOM 0 HA ASP A 14 3.750 6.425 -0.593 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.481 7.183 1.799 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.137 5.521 2.236 1.00 1.00 H new ATOM 196 N VAL A 15 3.433 4.145 -1.491 1.00 1.00 N ATOM 197 CA VAL A 15 3.520 2.788 -2.002 1.00 1.00 C ATOM 198 C VAL A 15 4.600 1.999 -1.287 1.00 1.00 C ATOM 199 O VAL A 15 4.359 0.894 -0.816 1.00 1.00 O ATOM 200 CB VAL A 15 3.813 2.786 -3.509 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.889 1.365 -4.051 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.773 3.597 -4.265 1.00 1.00 C ATOM 0 H VAL A 15 3.583 4.866 -2.197 1.00 1.00 H new ATOM 0 HA VAL A 15 2.555 2.316 -1.821 1.00 1.00 H new ATOM 0 HB VAL A 15 4.785 3.255 -3.660 1.00 1.00 H new ATOM 0 HG11 VAL A 15 4.098 1.394 -5.120 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.685 0.823 -3.541 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.939 0.859 -3.880 1.00 1.00 H new ATOM 0 HG21 VAL A 15 3.003 3.580 -5.330 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.785 3.166 -4.100 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.784 4.627 -3.908 1.00 1.00 H new ATOM 212 N LYS A 16 5.791 2.569 -1.217 1.00 1.00 N ATOM 213 CA LYS A 16 6.906 1.905 -0.561 1.00 1.00 C ATOM 214 C LYS A 16 6.597 1.658 0.908 1.00 1.00 C ATOM 215 O LYS A 16 7.120 0.720 1.511 1.00 1.00 O ATOM 216 CB LYS A 16 8.185 2.732 -0.703 1.00 1.00 C ATOM 217 CG LYS A 16 8.532 3.072 -2.144 1.00 1.00 C ATOM 218 CD LYS A 16 10.024 2.943 -2.404 1.00 1.00 C ATOM 219 CE LYS A 16 10.390 1.541 -2.864 1.00 1.00 C ATOM 220 NZ LYS A 16 11.580 1.543 -3.760 1.00 1.00 N ATOM 0 H LYS A 16 6.011 3.487 -1.605 1.00 1.00 H new ATOM 0 HA LYS A 16 7.060 0.942 -1.047 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.075 3.657 -0.137 1.00 1.00 H new ATOM 0 HB3 LYS A 16 9.015 2.183 -0.258 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.986 2.410 -2.816 1.00 1.00 H new ATOM 0 HG3 LYS A 16 8.210 4.089 -2.367 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.326 3.666 -3.161 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.575 3.184 -1.495 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.591 0.915 -1.995 1.00 1.00 H new ATOM 0 HE3 LYS A 16 9.543 1.098 -3.387 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.797 0.568 -4.051 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.380 2.120 -4.602 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 12.396 1.942 -3.253 1.00 1.00 H new ATOM 234 N ALA A 17 5.736 2.492 1.480 1.00 1.00 N ATOM 235 CA ALA A 17 5.359 2.337 2.874 1.00 1.00 C ATOM 236 C ALA A 17 4.509 1.095 3.057 1.00 1.00 C ATOM 237 O ALA A 17 4.876 0.188 3.808 1.00 1.00 O ATOM 238 CB ALA A 17 4.619 3.564 3.379 1.00 1.00 C ATOM 0 H ALA A 17 5.291 3.275 1.002 1.00 1.00 H new ATOM 0 HA ALA A 17 6.271 2.227 3.460 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.349 3.421 4.425 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.261 4.440 3.287 1.00 1.00 H new ATOM 0 HB3 ALA A 17 3.715 3.713 2.788 1.00 1.00 H new ATOM 244 N CYS A 18 3.378 1.036 2.359 1.00 1.00 N ATOM 245 CA CYS A 18 2.514 -0.131 2.467 1.00 1.00 C ATOM 246 C CYS A 18 3.158 -1.331 1.802 1.00 1.00 C ATOM 247 O CYS A 18 2.891 -2.473 2.154 1.00 1.00 O ATOM 248 CB CYS A 18 1.168 0.130 1.833 1.00 1.00 C ATOM 249 SG CYS A 18 -0.212 -0.680 2.715 1.00 1.00 S ATOM 0 H CYS A 18 3.046 1.765 1.727 1.00 1.00 H new ATOM 0 HA CYS A 18 2.369 -0.338 3.527 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.990 1.205 1.803 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.186 -0.219 0.801 1.00 1.00 H new ATOM 254 N GLU A 19 4.004 -1.059 0.832 1.00 1.00 N ATOM 255 CA GLU A 19 4.692 -2.124 0.115 1.00 1.00 C ATOM 256 C GLU A 19 5.515 -2.963 1.080 1.00 1.00 C ATOM 257 O GLU A 19 5.373 -4.184 1.143 1.00 1.00 O ATOM 258 CB GLU A 19 5.596 -1.549 -0.969 1.00 1.00 C ATOM 259 CG GLU A 19 4.895 -1.317 -2.284 1.00 1.00 C ATOM 260 CD GLU A 19 5.352 -2.266 -3.374 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.798 -3.384 -3.040 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.264 -1.892 -4.562 1.00 1.00 O ATOM 0 H GLU A 19 4.235 -0.116 0.519 1.00 1.00 H new ATOM 0 HA GLU A 19 3.940 -2.756 -0.357 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.013 -0.605 -0.618 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.434 -2.228 -1.129 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.820 -1.427 -2.141 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.070 -0.291 -2.607 1.00 1.00 H new ATOM 269 N GLU A 20 6.370 -2.289 1.837 1.00 1.00 N ATOM 270 CA GLU A 20 7.218 -2.958 2.814 1.00 1.00 C ATOM 271 C GLU A 20 6.386 -3.490 3.977 1.00 1.00 C ATOM 272 O GLU A 20 6.590 -4.615 4.433 1.00 1.00 O ATOM 273 CB GLU A 20 8.289 -1.998 3.334 1.00 1.00 C ATOM 274 CG GLU A 20 9.452 -1.807 2.374 1.00 1.00 C ATOM 275 CD GLU A 20 10.782 -1.674 3.089 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.995 -0.643 3.760 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.611 -2.603 2.978 1.00 1.00 O ATOM 0 H GLU A 20 6.495 -1.278 1.793 1.00 1.00 H new ATOM 0 HA GLU A 20 7.705 -3.800 2.322 1.00 1.00 H new ATOM 0 HB2 GLU A 20 7.831 -1.029 3.534 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.670 -2.372 4.284 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.495 -2.653 1.688 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.278 -0.916 1.770 1.00 1.00 H new ATOM 284 N ALA A 21 5.445 -2.677 4.451 1.00 1.00 N ATOM 285 CA ALA A 21 4.584 -3.074 5.559 1.00 1.00 C ATOM 286 C ALA A 21 3.676 -4.234 5.161 1.00 1.00 C ATOM 287 O ALA A 21 3.741 -5.317 5.744 1.00 1.00 O ATOM 288 CB ALA A 21 3.756 -1.890 6.033 1.00 1.00 C ATOM 0 H ALA A 21 5.261 -1.743 4.086 1.00 1.00 H new ATOM 0 HA ALA A 21 5.219 -3.410 6.379 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.118 -2.200 6.860 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.420 -1.092 6.366 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.136 -1.528 5.213 1.00 1.00 H new ATOM 294 N CYS A 22 2.830 -3.997 4.164 1.00 1.00 N ATOM 295 CA CYS A 22 1.904 -5.016 3.681 1.00 1.00 C ATOM 296 C CYS A 22 2.653 -6.255 3.199 1.00 1.00 C ATOM 297 O CYS A 22 2.108 -7.359 3.198 1.00 1.00 O ATOM 298 CB CYS A 22 1.032 -4.457 2.549 1.00 1.00 C ATOM 299 SG CYS A 22 -0.606 -5.243 2.425 1.00 1.00 S ATOM 0 H CYS A 22 2.766 -3.105 3.673 1.00 1.00 H new ATOM 0 HA CYS A 22 1.262 -5.305 4.513 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.900 -3.386 2.700 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.557 -4.583 1.602 1.00 1.00 H new ATOM 304 N GLN A 23 3.906 -6.069 2.790 1.00 1.00 N ATOM 305 CA GLN A 23 4.724 -7.178 2.309 1.00 1.00 C ATOM 306 C GLN A 23 6.134 -6.706 1.969 1.00 1.00 C ATOM 307 O GLN A 23 6.968 -6.619 2.895 1.00 1.00 O ATOM 308 CB GLN A 23 4.077 -7.824 1.082 1.00 1.00 C ATOM 309 CG GLN A 23 3.787 -6.841 -0.041 1.00 1.00 C ATOM 310 CD GLN A 23 4.251 -7.346 -1.393 1.00 1.00 C ATOM 311 OE1 GLN A 23 3.986 -8.489 -1.766 1.00 1.00 O ATOM 312 NE2 GLN A 23 4.949 -6.495 -2.135 1.00 1.00 N ATOM 313 OXT GLN A 23 6.394 -6.427 0.778 1.00 1.00 O ATOM 0 H GLN A 23 4.375 -5.163 2.782 1.00 1.00 H new ATOM 0 HA GLN A 23 4.791 -7.919 3.105 1.00 1.00 H new ATOM 0 HB2 GLN A 23 4.733 -8.609 0.706 1.00 1.00 H new ATOM 0 HB3 GLN A 23 3.146 -8.304 1.383 1.00 1.00 H new ATOM 0 HG2 GLN A 23 2.716 -6.644 -0.079 1.00 1.00 H new ATOM 0 HG3 GLN A 23 4.278 -5.892 0.176 1.00 1.00 H new ATOM 0 HE21 GLN A 23 5.146 -5.557 -1.786 1.00 1.00 H new ATOM 0 HE22 GLN A 23 5.289 -6.779 -3.054 1.00 1.00 H new