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= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc=-0.00891 X(o=-0.0089,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=-0.009) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -2.361 -5.250 -3.714 1.00 1.00 N ATOM 18 CA ASP A 2 -2.926 -5.675 -2.438 1.00 1.00 C ATOM 19 C ASP A 2 -3.953 -4.663 -1.934 1.00 1.00 C ATOM 20 O ASP A 2 -3.752 -3.453 -2.054 1.00 1.00 O ATOM 21 CB ASP A 2 -1.818 -5.856 -1.400 1.00 1.00 C ATOM 22 CG ASP A 2 -1.067 -7.161 -1.578 1.00 1.00 C ATOM 23 OD1 ASP A 2 -0.623 -7.442 -2.711 1.00 1.00 O ATOM 24 OD2 ASP A 2 -0.923 -7.904 -0.584 1.00 1.00 O ATOM 0 HA ASP A 2 -3.428 -6.630 -2.591 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.117 -5.024 -1.472 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -2.251 -5.823 -0.400 1.00 1.00 H new ATOM 29 N PRO A 3 -5.068 -5.143 -1.357 1.00 1.00 N ATOM 30 CA PRO A 3 -6.124 -4.270 -0.833 1.00 1.00 C ATOM 31 C PRO A 3 -5.619 -3.369 0.279 1.00 1.00 C ATOM 32 O PRO A 3 -6.011 -2.207 0.385 1.00 1.00 O ATOM 33 CB PRO A 3 -7.175 -5.246 -0.295 1.00 1.00 C ATOM 34 CG PRO A 3 -6.449 -6.533 -0.102 1.00 1.00 C ATOM 35 CD PRO A 3 -5.388 -6.568 -1.164 1.00 1.00 C ATOM 0 HA PRO A 3 -6.510 -3.597 -1.599 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.600 -4.889 0.643 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.001 -5.361 -0.996 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.008 -6.588 0.893 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -7.126 -7.382 -0.198 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.516 -7.138 -0.845 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.751 -7.029 -2.083 1.00 1.00 H new ATOM 43 N CYS A 4 -4.745 -3.918 1.098 1.00 1.00 N ATOM 44 CA CYS A 4 -4.165 -3.178 2.211 1.00 1.00 C ATOM 45 C CYS A 4 -3.341 -2.006 1.692 1.00 1.00 C ATOM 46 O CYS A 4 -3.675 -0.847 1.935 1.00 1.00 O ATOM 47 CB CYS A 4 -3.310 -4.116 3.080 1.00 1.00 C ATOM 48 SG CYS A 4 -1.846 -3.347 3.857 1.00 1.00 S ATOM 0 H CYS A 4 -4.416 -4.880 1.016 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.967 -2.778 2.831 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.941 -4.531 3.866 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -2.977 -4.951 2.464 1.00 1.00 H new ATOM 53 N GLU A 5 -2.274 -2.313 0.965 1.00 1.00 N ATOM 54 CA GLU A 5 -1.419 -1.275 0.404 1.00 1.00 C ATOM 55 C GLU A 5 -2.242 -0.330 -0.467 1.00 1.00 C ATOM 56 O GLU A 5 -1.920 0.850 -0.594 1.00 1.00 O ATOM 57 CB GLU A 5 -0.285 -1.899 -0.412 1.00 1.00 C ATOM 58 CG GLU A 5 0.539 -2.913 0.365 1.00 1.00 C ATOM 59 CD GLU A 5 1.267 -3.888 -0.540 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.769 -3.454 -1.598 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.335 -5.085 -0.191 1.00 1.00 O ATOM 0 H GLU A 5 -1.981 -3.266 0.751 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.981 -0.705 1.223 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.707 -2.384 -1.292 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.373 -1.107 -0.769 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.265 -2.387 0.985 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.114 -3.467 1.039 1.00 1.00 H new ATOM 68 N GLU A 6 -3.317 -0.855 -1.054 1.00 1.00 N ATOM 69 CA GLU A 6 -4.193 -0.051 -1.898 1.00 1.00 C ATOM 70 C GLU A 6 -4.951 0.968 -1.058 1.00 1.00 C ATOM 71 O GLU A 6 -4.922 2.170 -1.335 1.00 1.00 O ATOM 72 CB GLU A 6 -5.179 -0.945 -2.652 1.00 1.00 C ATOM 73 CG GLU A 6 -4.726 -1.299 -4.060 1.00 1.00 C ATOM 74 CD GLU A 6 -5.477 -0.522 -5.125 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.710 -0.688 -5.221 1.00 1.00 O ATOM 76 OE2 GLU A 6 -4.829 0.252 -5.862 1.00 1.00 O ATOM 0 H GLU A 6 -3.600 -1.831 -0.960 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.577 0.480 -2.624 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.329 -1.864 -2.086 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.145 -0.442 -2.706 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -3.658 -1.101 -4.155 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -4.868 -2.367 -4.226 1.00 1.00 H new ATOM 83 N VAL A 7 -5.616 0.481 -0.017 1.00 1.00 N ATOM 84 CA VAL A 7 -6.368 1.345 0.877 1.00 1.00 C ATOM 85 C VAL A 7 -5.423 2.277 1.621 1.00 1.00 C ATOM 86 O VAL A 7 -5.773 3.409 1.954 1.00 1.00 O ATOM 87 CB VAL A 7 -7.184 0.522 1.886 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.817 1.417 2.942 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.245 -0.299 1.167 1.00 1.00 C ATOM 0 H VAL A 7 -5.648 -0.509 0.227 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.059 1.934 0.274 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.504 -0.161 2.395 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.388 0.807 3.642 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.035 1.952 3.481 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.482 2.134 2.460 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.814 -0.876 1.896 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.917 0.368 0.627 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.764 -0.978 0.462 1.00 1.00 H new ATOM 99 N CYS A 8 -4.217 1.783 1.867 1.00 1.00 N ATOM 100 CA CYS A 8 -3.194 2.549 2.559 1.00 1.00 C ATOM 101 C CYS A 8 -2.529 3.532 1.600 1.00 1.00 C ATOM 102 O CYS A 8 -2.076 4.601 2.006 1.00 1.00 O ATOM 103 CB CYS A 8 -2.169 1.587 3.176 1.00 1.00 C ATOM 104 SG CYS A 8 -0.450 2.185 3.220 1.00 1.00 S ATOM 0 H CYS A 8 -3.923 0.845 1.594 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.650 3.130 3.361 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.481 1.358 4.195 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.194 0.651 2.617 1.00 1.00 H new ATOM 109 N ILE A 9 -2.486 3.167 0.323 1.00 1.00 N ATOM 110 CA ILE A 9 -1.892 4.024 -0.692 1.00 1.00 C ATOM 111 C ILE A 9 -2.786 5.234 -0.943 1.00 1.00 C ATOM 112 O ILE A 9 -2.305 6.354 -1.105 1.00 1.00 O ATOM 113 CB ILE A 9 -1.649 3.255 -2.011 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.249 2.648 -2.000 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.822 4.160 -3.226 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.182 1.274 -2.619 1.00 1.00 C ATOM 0 H ILE A 9 -2.855 2.285 -0.032 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.924 4.363 -0.322 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.391 2.460 -2.084 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.430 3.312 -2.535 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.105 2.591 -0.971 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.644 3.586 -4.135 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.836 4.558 -3.241 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.110 4.983 -3.171 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.843 0.905 -2.576 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.835 0.595 -2.070 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.505 1.327 -3.659 1.00 1.00 H new ATOM 128 N GLN A 10 -4.092 4.995 -0.967 1.00 1.00 N ATOM 129 CA GLN A 10 -5.057 6.063 -1.191 1.00 1.00 C ATOM 130 C GLN A 10 -5.223 6.930 0.057 1.00 1.00 C ATOM 131 O GLN A 10 -5.796 8.017 -0.006 1.00 1.00 O ATOM 132 CB GLN A 10 -6.410 5.477 -1.601 1.00 1.00 C ATOM 133 CG GLN A 10 -6.562 5.292 -3.103 1.00 1.00 C ATOM 134 CD GLN A 10 -7.970 5.577 -3.586 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.703 4.667 -3.972 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.356 6.848 -3.570 1.00 1.00 N ATOM 0 H GLN A 10 -4.506 4.072 -0.834 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.678 6.692 -1.996 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.544 4.514 -1.109 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.204 6.131 -1.241 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.864 5.952 -3.619 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.291 4.270 -3.369 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.716 7.571 -3.242 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.292 7.101 -3.886 1.00 1.00 H new ATOM 145 N HIS A 11 -4.725 6.443 1.195 1.00 1.00 N ATOM 146 CA HIS A 11 -4.830 7.183 2.448 1.00 1.00 C ATOM 147 C HIS A 11 -3.485 7.778 2.859 1.00 1.00 C ATOM 148 O HIS A 11 -3.432 8.819 3.514 1.00 1.00 O ATOM 149 CB HIS A 11 -5.352 6.269 3.558 1.00 1.00 C ATOM 150 CG HIS A 11 -6.842 6.123 3.564 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.557 5.737 4.678 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.755 6.316 2.582 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.843 5.696 4.381 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.991 6.044 3.116 1.00 1.00 N ATOM 0 H HIS A 11 -4.248 5.545 1.272 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.531 8.003 2.292 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.899 5.284 3.448 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -5.030 6.662 4.522 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.549 6.626 1.568 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.639 5.424 5.058 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.879 6.101 2.617 1.00 1.00 H new ATOM 163 N THR A 12 -2.400 7.110 2.479 1.00 1.00 N ATOM 164 CA THR A 12 -1.059 7.577 2.819 1.00 1.00 C ATOM 165 C THR A 12 -0.327 8.107 1.590 1.00 1.00 C ATOM 166 O THR A 12 0.453 9.055 1.682 1.00 1.00 O ATOM 167 CB THR A 12 -0.251 6.446 3.457 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.941 5.902 4.568 1.00 1.00 O ATOM 169 CG2 THR A 12 1.117 6.885 3.936 1.00 1.00 C ATOM 0 H THR A 12 -2.422 6.246 1.937 1.00 1.00 H new ATOM 0 HA THR A 12 -1.162 8.395 3.533 1.00 1.00 H new ATOM 0 HB THR A 12 -0.122 5.703 2.670 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.409 5.179 4.961 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.638 6.035 4.378 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.693 7.265 3.092 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.006 7.671 4.683 1.00 1.00 H new ATOM 177 N GLY A 13 -0.582 7.491 0.443 1.00 1.00 N ATOM 178 CA GLY A 13 0.060 7.915 -0.784 1.00 1.00 C ATOM 179 C GLY A 13 1.490 7.420 -0.898 1.00 1.00 C ATOM 180 O GLY A 13 2.315 8.035 -1.573 1.00 1.00 O ATOM 0 H GLY A 13 -1.223 6.704 0.341 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.515 7.550 -1.635 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.051 9.004 -0.836 1.00 1.00 H new ATOM 184 N ASP A 14 1.781 6.301 -0.241 1.00 1.00 N ATOM 185 CA ASP A 14 3.119 5.720 -0.274 1.00 1.00 C ATOM 186 C ASP A 14 3.052 4.239 -0.605 1.00 1.00 C ATOM 187 O ASP A 14 2.921 3.386 0.276 1.00 1.00 O ATOM 188 CB ASP A 14 3.818 5.931 1.059 1.00 1.00 C ATOM 189 CG ASP A 14 5.171 6.602 0.908 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.976 6.134 0.076 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.422 7.596 1.622 1.00 1.00 O ATOM 0 H ASP A 14 1.108 5.779 0.320 1.00 1.00 H new ATOM 0 HA ASP A 14 3.692 6.221 -1.054 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.185 6.539 1.705 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.947 4.968 1.554 1.00 1.00 H new ATOM 196 N VAL A 15 3.137 3.955 -1.888 1.00 1.00 N ATOM 197 CA VAL A 15 3.079 2.590 -2.387 1.00 1.00 C ATOM 198 C VAL A 15 4.229 1.747 -1.859 1.00 1.00 C ATOM 199 O VAL A 15 4.039 0.908 -0.984 1.00 1.00 O ATOM 200 CB VAL A 15 3.087 2.563 -3.924 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.049 1.133 -4.446 1.00 1.00 C ATOM 202 CG2 VAL A 15 1.926 3.372 -4.482 1.00 1.00 C ATOM 0 H VAL A 15 3.248 4.660 -2.616 1.00 1.00 H new ATOM 0 HA VAL A 15 2.144 2.162 -2.026 1.00 1.00 H new ATOM 0 HB VAL A 15 4.017 3.020 -4.264 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.055 1.143 -5.536 1.00 1.00 H new ATOM 0 HG12 VAL A 15 3.922 0.590 -4.083 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.143 0.641 -4.093 1.00 1.00 H new ATOM 0 HG21 VAL A 15 1.950 3.340 -5.571 1.00 1.00 H new ATOM 0 HG22 VAL A 15 0.985 2.951 -4.127 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.009 4.406 -4.148 1.00 1.00 H new ATOM 212 N LYS A 16 5.419 1.968 -2.402 1.00 1.00 N ATOM 213 CA LYS A 16 6.601 1.216 -1.989 1.00 1.00 C ATOM 214 C LYS A 16 6.696 1.127 -0.470 1.00 1.00 C ATOM 215 O LYS A 16 7.156 0.123 0.077 1.00 1.00 O ATOM 216 CB LYS A 16 7.867 1.865 -2.553 1.00 1.00 C ATOM 217 CG LYS A 16 7.935 3.366 -2.322 1.00 1.00 C ATOM 218 CD LYS A 16 9.268 3.779 -1.716 1.00 1.00 C ATOM 219 CE LYS A 16 9.296 3.543 -0.214 1.00 1.00 C ATOM 220 NZ LYS A 16 10.589 2.959 0.233 1.00 1.00 N ATOM 0 H LYS A 16 5.593 2.661 -3.129 1.00 1.00 H new ATOM 0 HA LYS A 16 6.509 0.205 -2.385 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.739 1.396 -2.098 1.00 1.00 H new ATOM 0 HB3 LYS A 16 7.921 1.668 -3.624 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.787 3.887 -3.268 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.124 3.670 -1.660 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.073 3.216 -2.189 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.452 4.833 -1.923 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.125 4.486 0.305 1.00 1.00 H new ATOM 0 HE3 LYS A 16 8.481 2.875 0.064 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 10.567 2.814 1.263 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 10.740 2.046 -0.242 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.365 3.608 -0.008 1.00 1.00 H new ATOM 234 N ALA A 17 6.254 2.179 0.209 1.00 1.00 N ATOM 235 CA ALA A 17 6.289 2.210 1.662 1.00 1.00 C ATOM 236 C ALA A 17 5.386 1.136 2.251 1.00 1.00 C ATOM 237 O ALA A 17 5.830 0.313 3.054 1.00 1.00 O ATOM 238 CB ALA A 17 5.891 3.584 2.177 1.00 1.00 C ATOM 0 H ALA A 17 5.869 3.018 -0.224 1.00 1.00 H new ATOM 0 HA ALA A 17 7.311 2.005 1.980 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.923 3.588 3.267 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.584 4.332 1.791 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.880 3.819 1.843 1.00 1.00 H new ATOM 244 N CYS A 18 4.121 1.134 1.845 1.00 1.00 N ATOM 245 CA CYS A 18 3.183 0.138 2.342 1.00 1.00 C ATOM 246 C CYS A 18 3.518 -1.234 1.782 1.00 1.00 C ATOM 247 O CYS A 18 3.248 -2.257 2.405 1.00 1.00 O ATOM 248 CB CYS A 18 1.754 0.509 1.970 1.00 1.00 C ATOM 249 SG CYS A 18 0.609 0.463 3.384 1.00 1.00 S ATOM 0 H CYS A 18 3.727 1.802 1.182 1.00 1.00 H new ATOM 0 HA CYS A 18 3.267 0.110 3.428 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.746 1.509 1.537 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.397 -0.174 1.200 1.00 1.00 H new ATOM 254 N GLU A 19 4.110 -1.241 0.599 1.00 1.00 N ATOM 255 CA GLU A 19 4.495 -2.482 -0.061 1.00 1.00 C ATOM 256 C GLU A 19 5.332 -3.348 0.872 1.00 1.00 C ATOM 257 O GLU A 19 5.118 -4.556 0.980 1.00 1.00 O ATOM 258 CB GLU A 19 5.278 -2.183 -1.333 1.00 1.00 C ATOM 259 CG GLU A 19 4.418 -1.689 -2.472 1.00 1.00 C ATOM 260 CD GLU A 19 4.560 -2.530 -3.726 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.627 -3.153 -3.905 1.00 1.00 O ATOM 262 OE2 GLU A 19 3.604 -2.563 -4.528 1.00 1.00 O ATOM 0 H GLU A 19 4.336 -0.397 0.072 1.00 1.00 H new ATOM 0 HA GLU A 19 3.588 -3.026 -0.322 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.040 -1.435 -1.113 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.800 -3.086 -1.649 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.374 -1.687 -2.158 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.684 -0.657 -2.701 1.00 1.00 H new ATOM 269 N GLU A 20 6.284 -2.717 1.548 1.00 1.00 N ATOM 270 CA GLU A 20 7.157 -3.419 2.480 1.00 1.00 C ATOM 271 C GLU A 20 6.567 -3.417 3.888 1.00 1.00 C ATOM 272 O GLU A 20 6.772 -4.356 4.658 1.00 1.00 O ATOM 273 CB GLU A 20 8.545 -2.776 2.496 1.00 1.00 C ATOM 274 CG GLU A 20 9.089 -2.466 1.111 1.00 1.00 C ATOM 275 CD GLU A 20 10.444 -1.786 1.157 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.485 -0.559 1.382 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.464 -2.483 0.969 1.00 1.00 O ATOM 0 H GLU A 20 6.471 -1.718 1.468 1.00 1.00 H new ATOM 0 HA GLU A 20 7.246 -4.452 2.145 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.502 -1.853 3.075 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.239 -3.442 3.009 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.170 -3.391 0.541 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.383 -1.826 0.582 1.00 1.00 H new ATOM 284 N ALA A 21 5.837 -2.356 4.219 1.00 1.00 N ATOM 285 CA ALA A 21 5.223 -2.230 5.538 1.00 1.00 C ATOM 286 C ALA A 21 3.974 -3.104 5.666 1.00 1.00 C ATOM 287 O ALA A 21 3.495 -3.353 6.774 1.00 1.00 O ATOM 288 CB ALA A 21 4.877 -0.777 5.821 1.00 1.00 C ATOM 0 H ALA A 21 5.656 -1.571 3.593 1.00 1.00 H new ATOM 0 HA ALA A 21 5.948 -2.577 6.274 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.420 -0.697 6.807 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.785 -0.174 5.792 1.00 1.00 H new ATOM 0 HB3 ALA A 21 4.178 -0.416 5.067 1.00 1.00 H new ATOM 294 N CYS A 22 3.450 -3.566 4.535 1.00 1.00 N ATOM 295 CA CYS A 22 2.257 -4.407 4.532 1.00 1.00 C ATOM 296 C CYS A 22 2.579 -5.811 4.029 1.00 1.00 C ATOM 297 O CYS A 22 1.997 -6.794 4.488 1.00 1.00 O ATOM 298 CB CYS A 22 1.160 -3.782 3.663 1.00 1.00 C ATOM 299 SG CYS A 22 -0.389 -4.742 3.620 1.00 1.00 S ATOM 0 H CYS A 22 3.832 -3.373 3.609 1.00 1.00 H new ATOM 0 HA CYS A 22 1.898 -4.480 5.559 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.944 -2.780 4.034 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.535 -3.672 2.646 1.00 1.00 H new ATOM 304 N GLN A 23 3.512 -5.898 3.086 1.00 1.00 N ATOM 305 CA GLN A 23 3.913 -7.182 2.522 1.00 1.00 C ATOM 306 C GLN A 23 2.739 -7.858 1.819 1.00 1.00 C ATOM 307 O GLN A 23 2.591 -7.661 0.595 1.00 1.00 O ATOM 308 CB GLN A 23 4.461 -8.098 3.619 1.00 1.00 C ATOM 309 CG GLN A 23 5.659 -7.518 4.352 1.00 1.00 C ATOM 310 CD GLN A 23 6.414 -8.562 5.152 1.00 1.00 C ATOM 311 OE1 GLN A 23 6.981 -9.500 4.591 1.00 1.00 O ATOM 312 NE2 GLN A 23 6.424 -8.403 6.470 1.00 1.00 N ATOM 313 OXT GLN A 23 1.980 -8.580 2.499 1.00 1.00 O ATOM 0 H GLN A 23 4.005 -5.094 2.696 1.00 1.00 H new ATOM 0 HA GLN A 23 4.697 -6.998 1.787 1.00 1.00 H new ATOM 0 HB2 GLN A 23 3.669 -8.303 4.339 1.00 1.00 H new ATOM 0 HB3 GLN A 23 4.744 -9.053 3.176 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.335 -7.060 3.630 1.00 1.00 H new ATOM 0 HG3 GLN A 23 5.323 -6.726 5.021 1.00 1.00 H new ATOM 0 HE21 GLN A 23 5.940 -7.610 6.892 1.00 1.00 H new ATOM 0 HE22 GLN A 23 6.915 -9.074 7.061 1.00 1.00 H new