USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 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= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0363 X(o=-0.036,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.0067 (180deg=-0.238) USER MOD Single : A 23 GLN : amide:sc=-0.00767 X(o=-0.0077,f=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -3.625 -5.046 -4.693 1.00 1.00 N ATOM 18 CA ASP A 2 -4.129 -5.543 -3.419 1.00 1.00 C ATOM 19 C ASP A 2 -4.870 -4.442 -2.661 1.00 1.00 C ATOM 20 O ASP A 2 -4.453 -3.284 -2.669 1.00 1.00 O ATOM 21 CB ASP A 2 -2.979 -6.080 -2.566 1.00 1.00 C ATOM 22 CG ASP A 2 -2.757 -7.567 -2.765 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.569 -7.988 -3.926 1.00 1.00 O ATOM 24 OD2 ASP A 2 -2.771 -8.308 -1.761 1.00 1.00 O ATOM 0 HA ASP A 2 -4.828 -6.353 -3.624 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.064 -5.542 -2.815 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.188 -5.884 -1.514 1.00 1.00 H new ATOM 29 N PRO A 3 -5.980 -4.792 -1.987 1.00 1.00 N ATOM 30 CA PRO A 3 -6.773 -3.826 -1.219 1.00 1.00 C ATOM 31 C PRO A 3 -5.954 -3.168 -0.124 1.00 1.00 C ATOM 32 O PRO A 3 -6.097 -1.978 0.151 1.00 1.00 O ATOM 33 CB PRO A 3 -7.899 -4.671 -0.613 1.00 1.00 C ATOM 34 CG PRO A 3 -7.415 -6.079 -0.690 1.00 1.00 C ATOM 35 CD PRO A 3 -6.547 -6.147 -1.912 1.00 1.00 C ATOM 0 HA PRO A 3 -7.137 -3.010 -1.843 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.099 -4.379 0.418 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.829 -4.543 -1.167 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.853 -6.349 0.204 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.250 -6.776 -0.764 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.770 -6.905 -1.814 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.123 -6.394 -2.804 1.00 1.00 H new ATOM 43 N CYS A 4 -5.093 -3.958 0.489 1.00 1.00 N ATOM 44 CA CYS A 4 -4.228 -3.476 1.557 1.00 1.00 C ATOM 45 C CYS A 4 -3.346 -2.337 1.054 1.00 1.00 C ATOM 46 O CYS A 4 -3.510 -1.181 1.455 1.00 1.00 O ATOM 47 CB CYS A 4 -3.373 -4.633 2.097 1.00 1.00 C ATOM 48 SG CYS A 4 -1.816 -4.134 2.908 1.00 1.00 S ATOM 0 H CYS A 4 -4.971 -4.946 0.265 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.845 -3.091 2.369 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.969 -5.203 2.810 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.136 -5.304 1.272 1.00 1.00 H new ATOM 53 N GLU A 5 -2.419 -2.667 0.162 1.00 1.00 N ATOM 54 CA GLU A 5 -1.524 -1.667 -0.403 1.00 1.00 C ATOM 55 C GLU A 5 -2.332 -0.543 -1.044 1.00 1.00 C ATOM 56 O GLU A 5 -1.896 0.611 -1.085 1.00 1.00 O ATOM 57 CB GLU A 5 -0.575 -2.302 -1.421 1.00 1.00 C ATOM 58 CG GLU A 5 -0.003 -3.637 -0.973 1.00 1.00 C ATOM 59 CD GLU A 5 0.984 -4.214 -1.969 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.847 -3.453 -2.457 1.00 1.00 O ATOM 61 OE2 GLU A 5 0.894 -5.424 -2.261 1.00 1.00 O ATOM 0 H GLU A 5 -2.269 -3.615 -0.184 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.920 -1.246 0.401 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.107 -2.442 -2.362 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.246 -1.613 -1.618 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.491 -3.511 -0.009 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.818 -4.345 -0.823 1.00 1.00 H new ATOM 68 N GLU A 6 -3.526 -0.886 -1.522 1.00 1.00 N ATOM 69 CA GLU A 6 -4.412 0.087 -2.137 1.00 1.00 C ATOM 70 C GLU A 6 -4.961 1.040 -1.081 1.00 1.00 C ATOM 71 O GLU A 6 -5.082 2.243 -1.315 1.00 1.00 O ATOM 72 CB GLU A 6 -5.555 -0.632 -2.861 1.00 1.00 C ATOM 73 CG GLU A 6 -6.709 0.277 -3.241 1.00 1.00 C ATOM 74 CD GLU A 6 -7.627 -0.345 -4.275 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.871 -1.567 -4.194 1.00 1.00 O ATOM 76 OE2 GLU A 6 -8.103 0.390 -5.165 1.00 1.00 O ATOM 0 H GLU A 6 -3.899 -1.835 -1.493 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.850 0.670 -2.866 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.163 -1.101 -3.763 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.930 -1.432 -2.223 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.285 0.519 -2.348 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.314 1.216 -3.629 1.00 1.00 H new ATOM 83 N VAL A 7 -5.277 0.491 0.089 1.00 1.00 N ATOM 84 CA VAL A 7 -5.799 1.286 1.187 1.00 1.00 C ATOM 85 C VAL A 7 -4.741 2.267 1.659 1.00 1.00 C ATOM 86 O VAL A 7 -5.035 3.426 1.953 1.00 1.00 O ATOM 87 CB VAL A 7 -6.248 0.398 2.361 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.577 1.236 3.590 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.441 -0.455 1.959 1.00 1.00 C ATOM 0 H VAL A 7 -5.179 -0.503 0.297 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.671 1.831 0.825 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.420 -0.263 2.618 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.891 0.582 4.403 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.693 1.796 3.896 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.382 1.931 3.352 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.745 -1.076 2.802 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.269 0.191 1.668 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.166 -1.093 1.119 1.00 1.00 H new ATOM 99 N CYS A 8 -3.502 1.797 1.708 1.00 1.00 N ATOM 100 CA CYS A 8 -2.390 2.642 2.124 1.00 1.00 C ATOM 101 C CYS A 8 -2.224 3.792 1.151 1.00 1.00 C ATOM 102 O CYS A 8 -2.367 4.957 1.516 1.00 1.00 O ATOM 103 CB CYS A 8 -1.089 1.847 2.181 1.00 1.00 C ATOM 104 SG CYS A 8 -1.005 0.627 3.523 1.00 1.00 S ATOM 0 H CYS A 8 -3.242 0.841 1.466 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.613 3.025 3.120 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.952 1.332 1.230 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.258 2.544 2.289 1.00 1.00 H new ATOM 109 N ILE A 9 -1.928 3.453 -0.097 1.00 1.00 N ATOM 110 CA ILE A 9 -1.748 4.456 -1.131 1.00 1.00 C ATOM 111 C ILE A 9 -2.987 5.344 -1.238 1.00 1.00 C ATOM 112 O ILE A 9 -2.898 6.505 -1.636 1.00 1.00 O ATOM 113 CB ILE A 9 -1.429 3.792 -2.490 1.00 1.00 C ATOM 114 CG1 ILE A 9 0.083 3.580 -2.618 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.962 4.620 -3.657 1.00 1.00 C ATOM 116 CD1 ILE A 9 0.835 4.826 -3.039 1.00 1.00 C ATOM 0 H ILE A 9 -1.808 2.491 -0.415 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.900 5.084 -0.855 1.00 1.00 H new ATOM 0 HB ILE A 9 -1.930 2.825 -2.526 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.476 3.234 -1.662 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.271 2.789 -3.344 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.720 4.123 -4.596 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -3.044 4.720 -3.568 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.504 5.609 -3.641 1.00 1.00 H new ATOM 0 HD11 ILE A 9 1.899 4.602 -3.109 1.00 1.00 H new ATOM 0 HD12 ILE A 9 0.470 5.161 -4.010 1.00 1.00 H new ATOM 0 HD13 ILE A 9 0.678 5.613 -2.301 1.00 1.00 H new ATOM 128 N GLN A 10 -4.139 4.795 -0.863 1.00 1.00 N ATOM 129 CA GLN A 10 -5.386 5.546 -0.903 1.00 1.00 C ATOM 130 C GLN A 10 -5.504 6.464 0.312 1.00 1.00 C ATOM 131 O GLN A 10 -6.289 7.412 0.310 1.00 1.00 O ATOM 132 CB GLN A 10 -6.583 4.594 -0.954 1.00 1.00 C ATOM 133 CG GLN A 10 -6.904 4.093 -2.353 1.00 1.00 C ATOM 134 CD GLN A 10 -8.251 4.577 -2.853 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.331 5.487 -3.678 1.00 1.00 O ATOM 136 NE2 GLN A 10 -9.321 3.968 -2.353 1.00 1.00 N ATOM 0 H GLN A 10 -4.233 3.836 -0.529 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.382 6.159 -1.804 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.384 3.739 -0.308 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.458 5.102 -0.550 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.126 4.424 -3.040 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.890 3.003 -2.356 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.209 3.218 -1.671 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -10.255 4.251 -2.651 1.00 1.00 H new ATOM 145 N HIS A 11 -4.721 6.176 1.352 1.00 1.00 N ATOM 146 CA HIS A 11 -4.746 6.977 2.571 1.00 1.00 C ATOM 147 C HIS A 11 -3.512 7.868 2.673 1.00 1.00 C ATOM 148 O HIS A 11 -3.622 9.085 2.825 1.00 1.00 O ATOM 149 CB HIS A 11 -4.834 6.070 3.799 1.00 1.00 C ATOM 150 CG HIS A 11 -6.237 5.701 4.171 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.594 5.283 5.436 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.376 5.690 3.438 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.892 5.029 5.464 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.388 5.269 4.265 1.00 1.00 N ATOM 0 H HIS A 11 -4.064 5.396 1.373 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.627 7.617 2.532 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.266 5.159 3.610 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.362 6.570 4.645 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.471 5.962 2.397 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.450 4.684 6.322 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.366 5.159 3.996 1.00 1.00 H new ATOM 163 N THR A 12 -2.341 7.252 2.594 1.00 1.00 N ATOM 164 CA THR A 12 -1.080 7.983 2.684 1.00 1.00 C ATOM 165 C THR A 12 -0.513 8.267 1.297 1.00 1.00 C ATOM 166 O THR A 12 0.006 9.351 1.035 1.00 1.00 O ATOM 167 CB THR A 12 -0.071 7.196 3.529 1.00 1.00 C ATOM 168 OG1 THR A 12 0.797 8.074 4.222 1.00 1.00 O ATOM 169 CG2 THR A 12 0.791 6.239 2.731 1.00 1.00 C ATOM 0 H THR A 12 -2.235 6.245 2.467 1.00 1.00 H new ATOM 0 HA THR A 12 -1.272 8.940 3.170 1.00 1.00 H new ATOM 0 HB THR A 12 -0.683 6.610 4.216 1.00 1.00 H new ATOM 0 HG1 THR A 12 1.432 7.552 4.756 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.477 5.722 3.402 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.156 5.510 2.229 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.361 6.796 1.988 1.00 1.00 H new ATOM 177 N GLY A 13 -0.616 7.281 0.415 1.00 1.00 N ATOM 178 CA GLY A 13 -0.112 7.435 -0.930 1.00 1.00 C ATOM 179 C GLY A 13 1.340 7.024 -1.062 1.00 1.00 C ATOM 180 O GLY A 13 2.071 7.566 -1.893 1.00 1.00 O ATOM 0 H GLY A 13 -1.042 6.375 0.611 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.718 6.837 -1.611 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.220 8.475 -1.237 1.00 1.00 H new ATOM 184 N ASP A 14 1.765 6.064 -0.243 1.00 1.00 N ATOM 185 CA ASP A 14 3.146 5.590 -0.284 1.00 1.00 C ATOM 186 C ASP A 14 3.211 4.088 -0.554 1.00 1.00 C ATOM 187 O ASP A 14 3.005 3.256 0.342 1.00 1.00 O ATOM 188 CB ASP A 14 3.865 5.934 1.019 1.00 1.00 C ATOM 189 CG ASP A 14 5.336 5.564 0.987 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.743 4.815 0.075 1.00 1.00 O ATOM 191 OD2 ASP A 14 6.083 6.028 1.875 1.00 1.00 O ATOM 0 H ASP A 14 1.178 5.602 0.452 1.00 1.00 H new ATOM 0 HA ASP A 14 3.651 6.096 -1.107 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.767 7.002 1.213 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.381 5.414 1.845 1.00 1.00 H new ATOM 196 N VAL A 15 3.509 3.755 -1.805 1.00 1.00 N ATOM 197 CA VAL A 15 3.613 2.372 -2.231 1.00 1.00 C ATOM 198 C VAL A 15 4.687 1.644 -1.447 1.00 1.00 C ATOM 199 O VAL A 15 4.440 0.585 -0.881 1.00 1.00 O ATOM 200 CB VAL A 15 3.935 2.278 -3.729 1.00 1.00 C ATOM 201 CG1 VAL A 15 4.021 0.827 -4.180 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.908 3.039 -4.550 1.00 1.00 C ATOM 0 H VAL A 15 3.684 4.435 -2.545 1.00 1.00 H new ATOM 0 HA VAL A 15 2.648 1.902 -2.043 1.00 1.00 H new ATOM 0 HB VAL A 15 4.910 2.738 -3.892 1.00 1.00 H new ATOM 0 HG11 VAL A 15 4.250 0.790 -5.245 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.807 0.318 -3.622 1.00 1.00 H new ATOM 0 HG13 VAL A 15 3.067 0.332 -3.997 1.00 1.00 H new ATOM 0 HG21 VAL A 15 3.156 2.959 -5.608 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.918 2.617 -4.376 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.912 4.088 -4.255 1.00 1.00 H new ATOM 212 N LYS A 16 5.877 2.222 -1.414 1.00 1.00 N ATOM 213 CA LYS A 16 6.988 1.625 -0.691 1.00 1.00 C ATOM 214 C LYS A 16 6.640 1.466 0.782 1.00 1.00 C ATOM 215 O LYS A 16 7.123 0.551 1.450 1.00 1.00 O ATOM 216 CB LYS A 16 8.249 2.476 -0.845 1.00 1.00 C ATOM 217 CG LYS A 16 8.550 2.865 -2.284 1.00 1.00 C ATOM 218 CD LYS A 16 10.047 2.879 -2.557 1.00 1.00 C ATOM 219 CE LYS A 16 10.460 4.119 -3.334 1.00 1.00 C ATOM 220 NZ LYS A 16 9.670 4.277 -4.587 1.00 1.00 N ATOM 0 H LYS A 16 6.098 3.103 -1.879 1.00 1.00 H new ATOM 0 HA LYS A 16 7.180 0.639 -1.114 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.141 3.381 -0.248 1.00 1.00 H new ATOM 0 HB3 LYS A 16 9.099 1.927 -0.441 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.062 2.164 -2.961 1.00 1.00 H new ATOM 0 HG3 LYS A 16 8.132 3.850 -2.491 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.590 2.842 -1.613 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.324 1.987 -3.119 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.328 5.001 -2.707 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.520 4.058 -3.578 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 10.203 4.862 -5.262 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 9.492 3.342 -5.005 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 8.763 4.738 -4.370 1.00 1.00 H new ATOM 234 N ALA A 17 5.788 2.356 1.283 1.00 1.00 N ATOM 235 CA ALA A 17 5.374 2.297 2.673 1.00 1.00 C ATOM 236 C ALA A 17 4.567 1.042 2.934 1.00 1.00 C ATOM 237 O ALA A 17 4.945 0.214 3.766 1.00 1.00 O ATOM 238 CB ALA A 17 4.575 3.531 3.059 1.00 1.00 C ATOM 0 H ALA A 17 5.376 3.120 0.748 1.00 1.00 H new ATOM 0 HA ALA A 17 6.272 2.269 3.290 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.278 3.460 4.105 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.188 4.421 2.916 1.00 1.00 H new ATOM 0 HB3 ALA A 17 3.685 3.599 2.433 1.00 1.00 H new ATOM 244 N CYS A 18 3.462 0.880 2.214 1.00 1.00 N ATOM 245 CA CYS A 18 2.650 -0.314 2.402 1.00 1.00 C ATOM 246 C CYS A 18 3.376 -1.531 1.866 1.00 1.00 C ATOM 247 O CYS A 18 3.185 -2.645 2.339 1.00 1.00 O ATOM 248 CB CYS A 18 1.308 -0.184 1.711 1.00 1.00 C ATOM 249 SG CYS A 18 -0.061 -0.942 2.655 1.00 1.00 S ATOM 0 H CYS A 18 3.117 1.539 1.516 1.00 1.00 H new ATOM 0 HA CYS A 18 2.478 -0.431 3.472 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.090 0.872 1.550 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.366 -0.651 0.728 1.00 1.00 H new ATOM 254 N GLU A 19 4.219 -1.302 0.875 1.00 1.00 N ATOM 255 CA GLU A 19 4.996 -2.381 0.267 1.00 1.00 C ATOM 256 C GLU A 19 5.650 -3.225 1.345 1.00 1.00 C ATOM 257 O GLU A 19 5.597 -4.454 1.319 1.00 1.00 O ATOM 258 CB GLU A 19 6.068 -1.811 -0.654 1.00 1.00 C ATOM 259 CG GLU A 19 5.579 -1.532 -2.051 1.00 1.00 C ATOM 260 CD GLU A 19 6.209 -2.435 -3.092 1.00 1.00 C ATOM 261 OE1 GLU A 19 7.434 -2.323 -3.313 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.480 -3.257 -3.686 1.00 1.00 O ATOM 0 H GLU A 19 4.387 -0.381 0.470 1.00 1.00 H new ATOM 0 HA GLU A 19 4.320 -3.004 -0.318 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.452 -0.887 -0.222 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.902 -2.511 -0.703 1.00 1.00 H new ATOM 0 HG2 GLU A 19 4.496 -1.653 -2.081 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.791 -0.493 -2.303 1.00 1.00 H new ATOM 269 N GLU A 20 6.261 -2.540 2.298 1.00 1.00 N ATOM 270 CA GLU A 20 6.931 -3.199 3.410 1.00 1.00 C ATOM 271 C GLU A 20 5.958 -3.446 4.562 1.00 1.00 C ATOM 272 O GLU A 20 6.101 -4.413 5.309 1.00 1.00 O ATOM 273 CB GLU A 20 8.112 -2.355 3.896 1.00 1.00 C ATOM 274 CG GLU A 20 9.193 -2.163 2.845 1.00 1.00 C ATOM 275 CD GLU A 20 10.175 -1.068 3.213 1.00 1.00 C ATOM 276 OE1 GLU A 20 9.781 0.117 3.182 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.337 -1.395 3.531 1.00 1.00 O ATOM 0 H GLU A 20 6.307 -1.521 2.324 1.00 1.00 H new ATOM 0 HA GLU A 20 7.303 -4.161 3.059 1.00 1.00 H new ATOM 0 HB2 GLU A 20 7.745 -1.378 4.211 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.550 -2.829 4.774 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.733 -3.100 2.709 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.727 -1.922 1.889 1.00 1.00 H new ATOM 284 N ALA A 21 4.972 -2.562 4.702 1.00 1.00 N ATOM 285 CA ALA A 21 3.982 -2.686 5.769 1.00 1.00 C ATOM 286 C ALA A 21 2.808 -3.583 5.362 1.00 1.00 C ATOM 287 O ALA A 21 1.862 -3.757 6.130 1.00 1.00 O ATOM 288 CB ALA A 21 3.476 -1.311 6.175 1.00 1.00 C ATOM 0 H ALA A 21 4.838 -1.755 4.092 1.00 1.00 H new ATOM 0 HA ALA A 21 4.474 -3.158 6.620 1.00 1.00 H new ATOM 0 HB1 ALA A 21 2.739 -1.415 6.971 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.311 -0.706 6.530 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.016 -0.824 5.315 1.00 1.00 H new ATOM 294 N CYS A 22 2.869 -4.146 4.158 1.00 1.00 N ATOM 295 CA CYS A 22 1.804 -5.015 3.666 1.00 1.00 C ATOM 296 C CYS A 22 2.335 -6.413 3.370 1.00 1.00 C ATOM 297 O CYS A 22 1.668 -7.412 3.639 1.00 1.00 O ATOM 298 CB CYS A 22 1.166 -4.421 2.406 1.00 1.00 C ATOM 299 SG CYS A 22 -0.403 -5.212 1.926 1.00 1.00 S ATOM 0 H CYS A 22 3.643 -4.016 3.506 1.00 1.00 H new ATOM 0 HA CYS A 22 1.046 -5.091 4.445 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.990 -3.357 2.567 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.872 -4.506 1.579 1.00 1.00 H new ATOM 304 N GLN A 23 3.538 -6.476 2.811 1.00 1.00 N ATOM 305 CA GLN A 23 4.159 -7.751 2.474 1.00 1.00 C ATOM 306 C GLN A 23 5.680 -7.644 2.518 1.00 1.00 C ATOM 307 O GLN A 23 6.303 -8.385 3.307 1.00 1.00 O ATOM 308 CB GLN A 23 3.708 -8.212 1.087 1.00 1.00 C ATOM 309 CG GLN A 23 3.740 -7.110 0.041 1.00 1.00 C ATOM 310 CD GLN A 23 4.335 -7.572 -1.275 1.00 1.00 C ATOM 311 OE1 GLN A 23 3.648 -7.627 -2.295 1.00 1.00 O ATOM 312 NE2 GLN A 23 5.619 -7.910 -1.258 1.00 1.00 N ATOM 313 OXT GLN A 23 6.236 -6.820 1.761 1.00 1.00 O ATOM 0 H GLN A 23 4.103 -5.658 2.582 1.00 1.00 H new ATOM 0 HA GLN A 23 3.843 -8.487 3.214 1.00 1.00 H new ATOM 0 HB2 GLN A 23 4.348 -9.031 0.759 1.00 1.00 H new ATOM 0 HB3 GLN A 23 2.694 -8.607 1.156 1.00 1.00 H new ATOM 0 HG2 GLN A 23 2.727 -6.747 -0.130 1.00 1.00 H new ATOM 0 HG3 GLN A 23 4.319 -6.269 0.422 1.00 1.00 H new ATOM 0 HE21 GLN A 23 6.151 -7.849 -0.390 1.00 1.00 H new ATOM 0 HE22 GLN A 23 6.073 -8.230 -2.113 1.00 1.00 H new