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= -1.94 X(o=-1.9,f=-1.8) USER MOD Single : A 11 HIS : no HD1:sc= -2.15 X(o=-2.2,f=-2.2) 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= -0.298 K(o=-0.3,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -3.730 -5.331 -4.386 1.00 1.00 N ATOM 18 CA ASP A 2 -4.350 -5.777 -3.144 1.00 1.00 C ATOM 19 C ASP A 2 -5.016 -4.611 -2.418 1.00 1.00 C ATOM 20 O ASP A 2 -4.493 -3.496 -2.409 1.00 1.00 O ATOM 21 CB ASP A 2 -3.308 -6.432 -2.235 1.00 1.00 C ATOM 22 CG ASP A 2 -2.070 -5.572 -2.061 1.00 1.00 C ATOM 23 OD1 ASP A 2 -1.486 -5.158 -3.085 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.685 -5.316 -0.902 1.00 1.00 O ATOM 0 HA ASP A 2 -5.116 -6.511 -3.393 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -3.752 -6.626 -1.259 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.021 -7.397 -2.652 1.00 1.00 H new ATOM 29 N PRO A 3 -6.182 -4.853 -1.793 1.00 1.00 N ATOM 30 CA PRO A 3 -6.916 -3.818 -1.059 1.00 1.00 C ATOM 31 C PRO A 3 -6.048 -3.131 -0.023 1.00 1.00 C ATOM 32 O PRO A 3 -6.154 -1.927 0.197 1.00 1.00 O ATOM 33 CB PRO A 3 -8.059 -4.586 -0.378 1.00 1.00 C ATOM 34 CG PRO A 3 -7.698 -6.029 -0.495 1.00 1.00 C ATOM 35 CD PRO A 3 -6.873 -6.148 -1.741 1.00 1.00 C ATOM 0 HA PRO A 3 -7.263 -3.024 -1.719 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.162 -4.291 0.666 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.013 -4.380 -0.863 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.137 -6.363 0.378 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.591 -6.651 -0.557 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.171 -6.980 -1.684 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.492 -6.313 -2.623 1.00 1.00 H new ATOM 43 N CYS A 4 -5.188 -3.911 0.600 1.00 1.00 N ATOM 44 CA CYS A 4 -4.279 -3.395 1.617 1.00 1.00 C ATOM 45 C CYS A 4 -3.430 -2.263 1.043 1.00 1.00 C ATOM 46 O CYS A 4 -3.636 -1.089 1.368 1.00 1.00 O ATOM 47 CB CYS A 4 -3.394 -4.533 2.149 1.00 1.00 C ATOM 48 SG CYS A 4 -1.792 -4.011 2.849 1.00 1.00 S ATOM 0 H CYS A 4 -5.095 -4.911 0.422 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.860 -2.992 2.447 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.948 -5.074 2.916 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.206 -5.235 1.337 1.00 1.00 H new ATOM 53 N GLU A 5 -2.487 -2.619 0.179 1.00 1.00 N ATOM 54 CA GLU A 5 -1.625 -1.631 -0.449 1.00 1.00 C ATOM 55 C GLU A 5 -2.461 -0.519 -1.076 1.00 1.00 C ATOM 56 O GLU A 5 -2.039 0.638 -1.127 1.00 1.00 O ATOM 57 CB GLU A 5 -0.742 -2.302 -1.503 1.00 1.00 C ATOM 58 CG GLU A 5 0.709 -2.437 -1.076 1.00 1.00 C ATOM 59 CD GLU A 5 1.663 -1.702 -1.996 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.775 -0.464 -1.869 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.297 -2.362 -2.844 1.00 1.00 O ATOM 0 H GLU A 5 -2.302 -3.582 -0.101 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.983 -1.187 0.312 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.142 -3.292 -1.725 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.789 -1.725 -2.427 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.822 -2.054 -0.062 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.978 -3.493 -1.049 1.00 1.00 H new ATOM 68 N GLU A 6 -3.659 -0.878 -1.531 1.00 1.00 N ATOM 69 CA GLU A 6 -4.564 0.090 -2.137 1.00 1.00 C ATOM 70 C GLU A 6 -5.109 1.046 -1.085 1.00 1.00 C ATOM 71 O GLU A 6 -5.285 2.236 -1.344 1.00 1.00 O ATOM 72 CB GLU A 6 -5.719 -0.625 -2.841 1.00 1.00 C ATOM 73 CG GLU A 6 -6.198 0.084 -4.096 1.00 1.00 C ATOM 74 CD GLU A 6 -7.386 -0.605 -4.739 1.00 1.00 C ATOM 75 OE1 GLU A 6 -8.066 -1.388 -4.042 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.636 -0.362 -5.938 1.00 1.00 O ATOM 0 H GLU A 6 -4.023 -1.830 -1.491 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.003 0.664 -2.874 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.405 -1.635 -3.102 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.554 -0.720 -2.147 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.469 1.110 -3.848 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.380 0.135 -4.814 1.00 1.00 H new ATOM 83 N VAL A 7 -5.364 0.517 0.107 1.00 1.00 N ATOM 84 CA VAL A 7 -5.880 1.319 1.203 1.00 1.00 C ATOM 85 C VAL A 7 -4.831 2.320 1.660 1.00 1.00 C ATOM 86 O VAL A 7 -5.146 3.464 1.986 1.00 1.00 O ATOM 87 CB VAL A 7 -6.309 0.439 2.390 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.632 1.285 3.616 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.500 -0.429 2.009 1.00 1.00 C ATOM 0 H VAL A 7 -5.220 -0.467 0.336 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.758 1.852 0.839 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.472 -0.212 2.644 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.932 0.635 4.438 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.750 1.855 3.907 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.446 1.971 3.381 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.789 -1.044 2.861 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.337 0.207 1.721 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.228 -1.073 1.172 1.00 1.00 H new ATOM 99 N CYS A 8 -3.578 1.881 1.670 1.00 1.00 N ATOM 100 CA CYS A 8 -2.476 2.747 2.078 1.00 1.00 C ATOM 101 C CYS A 8 -2.267 3.859 1.066 1.00 1.00 C ATOM 102 O CYS A 8 -2.403 5.040 1.383 1.00 1.00 O ATOM 103 CB CYS A 8 -1.178 1.954 2.216 1.00 1.00 C ATOM 104 SG CYS A 8 -1.209 0.662 3.493 1.00 1.00 S ATOM 0 H CYS A 8 -3.300 0.937 1.402 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.739 3.176 3.045 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.947 1.492 1.256 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.367 2.647 2.439 1.00 1.00 H new ATOM 109 N ILE A 9 -1.923 3.470 -0.157 1.00 1.00 N ATOM 110 CA ILE A 9 -1.684 4.430 -1.220 1.00 1.00 C ATOM 111 C ILE A 9 -2.869 5.382 -1.376 1.00 1.00 C ATOM 112 O ILE A 9 -2.692 6.582 -1.583 1.00 1.00 O ATOM 113 CB ILE A 9 -1.392 3.715 -2.553 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.018 3.040 -2.487 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.459 4.691 -3.720 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.069 1.551 -2.729 1.00 1.00 C ATOM 0 H ILE A 9 -1.804 2.495 -0.433 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.807 5.017 -0.945 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.153 2.952 -2.716 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.639 3.498 -3.226 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.424 3.227 -1.508 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.249 4.162 -4.649 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.455 5.131 -3.770 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.721 5.480 -3.577 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.938 1.138 -2.668 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.701 1.081 -1.975 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.481 1.357 -3.719 1.00 1.00 H new ATOM 128 N GLN A 10 -4.077 4.841 -1.267 1.00 1.00 N ATOM 129 CA GLN A 10 -5.281 5.653 -1.388 1.00 1.00 C ATOM 130 C GLN A 10 -5.519 6.480 -0.124 1.00 1.00 C ATOM 131 O GLN A 10 -6.249 7.471 -0.152 1.00 1.00 O ATOM 132 CB GLN A 10 -6.495 4.775 -1.690 1.00 1.00 C ATOM 133 CG GLN A 10 -7.076 4.117 -0.459 1.00 1.00 C ATOM 134 CD GLN A 10 -8.152 3.096 -0.782 1.00 1.00 C ATOM 135 OE1 GLN A 10 -9.231 3.108 -0.190 1.00 1.00 O ATOM 136 NE2 GLN A 10 -7.864 2.206 -1.725 1.00 1.00 N ATOM 0 H GLN A 10 -4.248 3.850 -1.096 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.137 6.343 -2.219 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -7.265 5.382 -2.167 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.209 4.004 -2.405 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.276 3.629 0.097 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.495 4.884 0.192 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -6.957 2.232 -2.191 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.550 1.497 -1.983 1.00 1.00 H new ATOM 145 N HIS A 11 -4.900 6.072 0.982 1.00 1.00 N ATOM 146 CA HIS A 11 -5.055 6.784 2.246 1.00 1.00 C ATOM 147 C HIS A 11 -4.133 7.997 2.307 1.00 1.00 C ATOM 148 O HIS A 11 -4.575 9.117 2.564 1.00 1.00 O ATOM 149 CB HIS A 11 -4.765 5.851 3.425 1.00 1.00 C ATOM 150 CG HIS A 11 -5.991 5.211 3.996 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.159 4.976 5.345 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.117 4.757 3.394 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.332 4.405 5.548 1.00 1.00 C ATOM 154 NE2 HIS A 11 -7.933 4.261 4.381 1.00 1.00 N ATOM 0 H HIS A 11 -4.290 5.256 1.028 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.087 7.130 2.311 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.076 5.072 3.100 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.261 6.416 4.209 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.332 4.781 2.336 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -7.732 4.106 6.506 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -8.854 3.848 4.236 1.00 1.00 H new ATOM 163 N THR A 12 -2.849 7.761 2.076 1.00 1.00 N ATOM 164 CA THR A 12 -1.853 8.827 2.107 1.00 1.00 C ATOM 165 C THR A 12 -1.088 8.900 0.791 1.00 1.00 C ATOM 166 O THR A 12 -0.759 9.982 0.306 1.00 1.00 O ATOM 167 CB THR A 12 -0.880 8.600 3.272 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.326 9.828 3.710 1.00 1.00 O ATOM 169 CG2 THR A 12 0.274 7.666 2.945 1.00 1.00 C ATOM 0 H THR A 12 -2.470 6.838 1.864 1.00 1.00 H new ATOM 0 HA THR A 12 -2.371 9.775 2.251 1.00 1.00 H new ATOM 0 HB THR A 12 -1.484 8.132 4.050 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.290 9.662 4.454 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.915 7.559 3.820 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.118 6.690 2.660 1.00 1.00 H new ATOM 0 HG23 THR A 12 0.854 8.079 2.120 1.00 1.00 H new ATOM 177 N GLY A 13 -0.793 7.734 0.237 1.00 1.00 N ATOM 178 CA GLY A 13 -0.052 7.659 -0.999 1.00 1.00 C ATOM 179 C GLY A 13 1.350 7.132 -0.778 1.00 1.00 C ATOM 180 O GLY A 13 2.241 7.335 -1.603 1.00 1.00 O ATOM 0 H GLY A 13 -1.058 6.830 0.629 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.578 7.012 -1.700 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.002 8.648 -1.454 1.00 1.00 H new ATOM 184 N ASP A 14 1.541 6.458 0.351 1.00 1.00 N ATOM 185 CA ASP A 14 2.820 5.899 0.715 1.00 1.00 C ATOM 186 C ASP A 14 2.963 4.486 0.173 1.00 1.00 C ATOM 187 O ASP A 14 2.780 3.497 0.889 1.00 1.00 O ATOM 188 CB ASP A 14 2.943 5.913 2.224 1.00 1.00 C ATOM 189 CG ASP A 14 1.834 5.138 2.911 1.00 1.00 C ATOM 190 OD1 ASP A 14 0.878 4.729 2.219 1.00 1.00 O ATOM 191 OD2 ASP A 14 1.921 4.942 4.140 1.00 1.00 O ATOM 0 H ASP A 14 0.805 6.288 1.036 1.00 1.00 H new ATOM 0 HA ASP A 14 3.620 6.498 0.279 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.906 5.490 2.509 1.00 1.00 H new ATOM 0 HB3 ASP A 14 2.931 6.945 2.576 1.00 1.00 H new ATOM 196 N VAL A 15 3.284 4.412 -1.106 1.00 1.00 N ATOM 197 CA VAL A 15 3.449 3.143 -1.791 1.00 1.00 C ATOM 198 C VAL A 15 4.509 2.282 -1.126 1.00 1.00 C ATOM 199 O VAL A 15 4.196 1.264 -0.517 1.00 1.00 O ATOM 200 CB VAL A 15 3.823 3.362 -3.264 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.967 2.036 -3.998 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.799 4.254 -3.950 1.00 1.00 C ATOM 0 H VAL A 15 3.437 5.228 -1.698 1.00 1.00 H new ATOM 0 HA VAL A 15 2.493 2.623 -1.734 1.00 1.00 H new ATOM 0 HB VAL A 15 4.790 3.865 -3.295 1.00 1.00 H new ATOM 0 HG11 VAL A 15 4.232 2.223 -5.039 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.749 1.442 -3.525 1.00 1.00 H new ATOM 0 HG13 VAL A 15 3.023 1.493 -3.956 1.00 1.00 H new ATOM 0 HG21 VAL A 15 3.082 4.397 -4.993 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.817 3.784 -3.902 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.764 5.221 -3.448 1.00 1.00 H new ATOM 212 N LYS A 16 5.762 2.692 -1.250 1.00 1.00 N ATOM 213 CA LYS A 16 6.867 1.947 -0.658 1.00 1.00 C ATOM 214 C LYS A 16 6.586 1.625 0.805 1.00 1.00 C ATOM 215 O LYS A 16 7.091 0.636 1.339 1.00 1.00 O ATOM 216 CB LYS A 16 8.171 2.736 -0.783 1.00 1.00 C ATOM 217 CG LYS A 16 8.832 2.607 -2.146 1.00 1.00 C ATOM 218 CD LYS A 16 10.346 2.524 -2.027 1.00 1.00 C ATOM 219 CE LYS A 16 10.992 2.181 -3.360 1.00 1.00 C ATOM 220 NZ LYS A 16 11.282 0.726 -3.478 1.00 1.00 N ATOM 0 H LYS A 16 6.041 3.534 -1.754 1.00 1.00 H new ATOM 0 HA LYS A 16 6.970 1.008 -1.202 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.969 3.789 -0.584 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.867 2.395 -0.017 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.457 1.717 -2.651 1.00 1.00 H new ATOM 0 HG3 LYS A 16 8.561 3.462 -2.765 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.736 3.476 -1.667 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.613 1.769 -1.287 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.333 2.487 -4.172 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.918 2.746 -3.471 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.722 0.533 -4.401 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.931 0.439 -2.718 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.396 0.188 -3.398 1.00 1.00 H new ATOM 234 N ALA A 17 5.773 2.456 1.447 1.00 1.00 N ATOM 235 CA ALA A 17 5.428 2.242 2.843 1.00 1.00 C ATOM 236 C ALA A 17 4.593 0.984 3.005 1.00 1.00 C ATOM 237 O ALA A 17 4.981 0.064 3.728 1.00 1.00 O ATOM 238 CB ALA A 17 4.695 3.445 3.409 1.00 1.00 C ATOM 0 H ALA A 17 5.344 3.279 1.024 1.00 1.00 H new ATOM 0 HA ALA A 17 6.354 2.113 3.403 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.447 3.261 4.454 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.332 4.326 3.336 1.00 1.00 H new ATOM 0 HB3 ALA A 17 3.779 3.612 2.843 1.00 1.00 H new ATOM 244 N CYS A 18 3.452 0.927 2.323 1.00 1.00 N ATOM 245 CA CYS A 18 2.605 -0.255 2.412 1.00 1.00 C ATOM 246 C CYS A 18 3.267 -1.427 1.710 1.00 1.00 C ATOM 247 O CYS A 18 3.048 -2.585 2.057 1.00 1.00 O ATOM 248 CB CYS A 18 1.246 0.004 1.793 1.00 1.00 C ATOM 249 SG CYS A 18 -0.123 -0.839 2.664 1.00 1.00 S ATOM 0 H CYS A 18 3.100 1.668 1.716 1.00 1.00 H new ATOM 0 HA CYS A 18 2.468 -0.493 3.467 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.056 1.077 1.787 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.261 -0.323 0.753 1.00 1.00 H new ATOM 254 N GLU A 19 4.077 -1.106 0.716 1.00 1.00 N ATOM 255 CA GLU A 19 4.790 -2.119 -0.054 1.00 1.00 C ATOM 256 C GLU A 19 5.540 -3.069 0.871 1.00 1.00 C ATOM 257 O GLU A 19 5.506 -4.287 0.696 1.00 1.00 O ATOM 258 CB GLU A 19 5.769 -1.460 -1.017 1.00 1.00 C ATOM 259 CG GLU A 19 5.108 -0.856 -2.231 1.00 1.00 C ATOM 260 CD GLU A 19 5.616 -1.443 -3.534 1.00 1.00 C ATOM 261 OE1 GLU A 19 6.668 -0.979 -4.024 1.00 1.00 O ATOM 262 OE2 GLU A 19 4.963 -2.365 -4.064 1.00 1.00 O ATOM 0 H GLU A 19 4.260 -0.147 0.420 1.00 1.00 H new ATOM 0 HA GLU A 19 4.057 -2.690 -0.624 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.318 -0.681 -0.487 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.500 -2.200 -1.342 1.00 1.00 H new ATOM 0 HG2 GLU A 19 4.031 -1.009 -2.165 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.278 0.221 -2.233 1.00 1.00 H new ATOM 269 N GLU A 20 6.215 -2.494 1.859 1.00 1.00 N ATOM 270 CA GLU A 20 6.977 -3.276 2.824 1.00 1.00 C ATOM 271 C GLU A 20 6.105 -3.674 4.012 1.00 1.00 C ATOM 272 O GLU A 20 6.263 -4.756 4.576 1.00 1.00 O ATOM 273 CB GLU A 20 8.191 -2.483 3.311 1.00 1.00 C ATOM 274 CG GLU A 20 9.021 -1.891 2.184 1.00 1.00 C ATOM 275 CD GLU A 20 10.109 -0.962 2.688 1.00 1.00 C ATOM 276 OE1 GLU A 20 9.814 -0.121 3.562 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.257 -1.077 2.209 1.00 1.00 O ATOM 0 H GLU A 20 6.250 -1.486 2.013 1.00 1.00 H new ATOM 0 HA GLU A 20 7.320 -4.184 2.328 1.00 1.00 H new ATOM 0 HB2 GLU A 20 7.851 -1.678 3.963 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.823 -3.135 3.913 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.475 -2.698 1.609 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.367 -1.344 1.505 1.00 1.00 H new ATOM 284 N ALA A 21 5.184 -2.790 4.389 1.00 1.00 N ATOM 285 CA ALA A 21 4.290 -3.050 5.511 1.00 1.00 C ATOM 286 C ALA A 21 3.206 -4.064 5.145 1.00 1.00 C ATOM 287 O ALA A 21 2.534 -4.607 6.021 1.00 1.00 O ATOM 288 CB ALA A 21 3.657 -1.752 5.989 1.00 1.00 C ATOM 0 H ALA A 21 5.039 -1.889 3.934 1.00 1.00 H new ATOM 0 HA ALA A 21 4.885 -3.478 6.318 1.00 1.00 H new ATOM 0 HB1 ALA A 21 2.991 -1.959 6.827 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.438 -1.062 6.308 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.087 -1.304 5.175 1.00 1.00 H new ATOM 294 N CYS A 22 3.038 -4.314 3.849 1.00 1.00 N ATOM 295 CA CYS A 22 2.034 -5.261 3.376 1.00 1.00 C ATOM 296 C CYS A 22 2.691 -6.513 2.802 1.00 1.00 C ATOM 297 O CYS A 22 2.125 -7.604 2.864 1.00 1.00 O ATOM 298 CB CYS A 22 1.138 -4.608 2.318 1.00 1.00 C ATOM 299 SG CYS A 22 -0.492 -5.399 2.140 1.00 1.00 S ATOM 0 H CYS A 22 3.584 -3.874 3.109 1.00 1.00 H new ATOM 0 HA CYS A 22 1.421 -5.554 4.228 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.995 -3.558 2.575 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.650 -4.634 1.356 1.00 1.00 H new ATOM 304 N GLN A 23 3.887 -6.349 2.247 1.00 1.00 N ATOM 305 CA GLN A 23 4.619 -7.468 1.665 1.00 1.00 C ATOM 306 C GLN A 23 5.926 -7.710 2.412 1.00 1.00 C ATOM 307 O GLN A 23 6.519 -8.794 2.230 1.00 1.00 O ATOM 308 CB GLN A 23 4.905 -7.206 0.185 1.00 1.00 C ATOM 309 CG GLN A 23 3.684 -6.756 -0.601 1.00 1.00 C ATOM 310 CD GLN A 23 3.548 -7.476 -1.928 1.00 1.00 C ATOM 311 OE1 GLN A 23 4.048 -8.588 -2.100 1.00 1.00 O ATOM 312 NE2 GLN A 23 2.870 -6.842 -2.879 1.00 1.00 N ATOM 313 OXT GLN A 23 6.348 -6.812 3.172 1.00 1.00 O ATOM 0 H GLN A 23 4.370 -5.452 2.188 1.00 1.00 H new ATOM 0 HA GLN A 23 3.999 -8.360 1.755 1.00 1.00 H new ATOM 0 HB2 GLN A 23 5.680 -6.444 0.103 1.00 1.00 H new ATOM 0 HB3 GLN A 23 5.302 -8.115 -0.266 1.00 1.00 H new ATOM 0 HG2 GLN A 23 2.788 -6.929 -0.004 1.00 1.00 H new ATOM 0 HG3 GLN A 23 3.746 -5.682 -0.779 1.00 1.00 H new ATOM 0 HE21 GLN A 23 2.472 -5.921 -2.694 1.00 1.00 H new ATOM 0 HE22 GLN A 23 2.748 -7.276 -3.794 1.00 1.00 H new