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= -0.513 X(o=-0.51,f=-0.43) USER MOD Single : A 11 HIS : no HD1:sc= -0.0056 X(o=-0.0056,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) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -3.646 -5.493 -4.143 1.00 1.00 N ATOM 18 CA ASP A 2 -4.251 -5.934 -2.891 1.00 1.00 C ATOM 19 C ASP A 2 -4.980 -4.785 -2.201 1.00 1.00 C ATOM 20 O ASP A 2 -4.551 -3.632 -2.274 1.00 1.00 O ATOM 21 CB ASP A 2 -3.181 -6.508 -1.960 1.00 1.00 C ATOM 22 CG ASP A 2 -2.272 -7.496 -2.662 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.737 -8.612 -2.975 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.093 -7.156 -2.899 1.00 1.00 O ATOM 0 HA ASP A 2 -4.979 -6.712 -3.123 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.582 -5.693 -1.554 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.664 -7.000 -1.116 1.00 1.00 H new ATOM 29 N PRO A 3 -6.093 -5.084 -1.510 1.00 1.00 N ATOM 30 CA PRO A 3 -6.877 -4.071 -0.798 1.00 1.00 C ATOM 31 C PRO A 3 -6.043 -3.341 0.237 1.00 1.00 C ATOM 32 O PRO A 3 -6.194 -2.140 0.446 1.00 1.00 O ATOM 33 CB PRO A 3 -7.991 -4.874 -0.117 1.00 1.00 C ATOM 34 CG PRO A 3 -7.521 -6.290 -0.130 1.00 1.00 C ATOM 35 CD PRO A 3 -6.670 -6.429 -1.358 1.00 1.00 C ATOM 0 HA PRO A 3 -7.253 -3.301 -1.471 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.161 -4.525 0.902 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.935 -4.768 -0.651 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.950 -6.520 0.769 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.363 -6.981 -0.158 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.898 -7.188 -1.231 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.260 -6.717 -2.228 1.00 1.00 H new ATOM 43 N CYS A 4 -5.153 -4.083 0.868 1.00 1.00 N ATOM 44 CA CYS A 4 -4.266 -3.525 1.881 1.00 1.00 C ATOM 45 C CYS A 4 -3.432 -2.398 1.284 1.00 1.00 C ATOM 46 O CYS A 4 -3.648 -1.220 1.583 1.00 1.00 O ATOM 47 CB CYS A 4 -3.362 -4.627 2.449 1.00 1.00 C ATOM 48 SG CYS A 4 -1.885 -4.030 3.338 1.00 1.00 S ATOM 0 H CYS A 4 -5.022 -5.080 0.698 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.865 -3.115 2.694 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.950 -5.245 3.127 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.040 -5.270 1.630 1.00 1.00 H new ATOM 53 N GLU A 5 -2.491 -2.766 0.423 1.00 1.00 N ATOM 54 CA GLU A 5 -1.639 -1.789 -0.233 1.00 1.00 C ATOM 55 C GLU A 5 -2.487 -0.705 -0.892 1.00 1.00 C ATOM 56 O GLU A 5 -2.081 0.457 -0.981 1.00 1.00 O ATOM 57 CB GLU A 5 -0.753 -2.484 -1.267 1.00 1.00 C ATOM 58 CG GLU A 5 0.699 -2.594 -0.839 1.00 1.00 C ATOM 59 CD GLU A 5 1.642 -1.864 -1.774 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.819 -0.640 -1.602 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.203 -2.516 -2.680 1.00 1.00 O ATOM 0 H GLU A 5 -2.301 -3.734 0.165 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.000 -1.316 0.513 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.145 -3.483 -1.458 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.806 -1.936 -2.208 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.808 -2.191 0.168 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.981 -3.646 -0.794 1.00 1.00 H new ATOM 68 N GLU A 6 -3.681 -1.095 -1.331 1.00 1.00 N ATOM 69 CA GLU A 6 -4.603 -0.167 -1.964 1.00 1.00 C ATOM 70 C GLU A 6 -5.153 0.816 -0.938 1.00 1.00 C ATOM 71 O GLU A 6 -5.328 1.999 -1.228 1.00 1.00 O ATOM 72 CB GLU A 6 -5.745 -0.941 -2.634 1.00 1.00 C ATOM 73 CG GLU A 6 -6.932 -0.076 -3.017 1.00 1.00 C ATOM 74 CD GLU A 6 -7.667 -0.598 -4.236 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.230 -0.295 -5.367 1.00 1.00 O ATOM 76 OE2 GLU A 6 -8.677 -1.309 -4.061 1.00 1.00 O ATOM 0 H GLU A 6 -4.030 -2.051 -1.258 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.068 0.398 -2.727 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.362 -1.432 -3.529 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.083 -1.727 -1.959 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.624 -0.022 -2.176 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.588 0.940 -3.212 1.00 1.00 H new ATOM 83 N VAL A 7 -5.412 0.319 0.267 1.00 1.00 N ATOM 84 CA VAL A 7 -5.928 1.150 1.340 1.00 1.00 C ATOM 85 C VAL A 7 -4.882 2.172 1.758 1.00 1.00 C ATOM 86 O VAL A 7 -5.201 3.324 2.048 1.00 1.00 O ATOM 87 CB VAL A 7 -6.345 0.306 2.558 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.658 1.188 3.759 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.539 -0.574 2.214 1.00 1.00 C ATOM 0 H VAL A 7 -5.271 -0.659 0.522 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.813 1.664 0.965 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.505 -0.336 2.825 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.949 0.563 4.603 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.774 1.768 4.025 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.475 1.865 3.510 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.820 -1.164 3.087 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.379 0.053 1.914 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.274 -1.242 1.395 1.00 1.00 H new ATOM 99 N CYS A 8 -3.627 1.740 1.772 1.00 1.00 N ATOM 100 CA CYS A 8 -2.525 2.624 2.140 1.00 1.00 C ATOM 101 C CYS A 8 -2.368 3.728 1.115 1.00 1.00 C ATOM 102 O CYS A 8 -2.540 4.907 1.420 1.00 1.00 O ATOM 103 CB CYS A 8 -1.211 1.851 2.238 1.00 1.00 C ATOM 104 SG CYS A 8 -1.140 0.639 3.589 1.00 1.00 S ATOM 0 H CYS A 8 -3.347 0.789 1.534 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.760 3.055 3.113 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -1.039 1.333 1.294 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.395 2.563 2.364 1.00 1.00 H new ATOM 109 N ILE A 9 -2.035 3.338 -0.109 1.00 1.00 N ATOM 110 CA ILE A 9 -1.851 4.296 -1.184 1.00 1.00 C ATOM 111 C ILE A 9 -3.060 5.225 -1.296 1.00 1.00 C ATOM 112 O ILE A 9 -2.920 6.425 -1.521 1.00 1.00 O ATOM 113 CB ILE A 9 -1.600 3.577 -2.522 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.215 2.922 -2.505 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.729 4.541 -3.692 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.256 1.428 -2.726 1.00 1.00 C ATOM 0 H ILE A 9 -1.888 2.365 -0.379 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.974 4.900 -0.949 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.356 2.802 -2.650 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.405 3.379 -3.276 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.264 3.127 -1.548 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.547 4.007 -4.625 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.734 4.964 -3.706 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.999 5.343 -3.585 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.758 1.029 -2.702 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.849 0.960 -1.940 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.707 1.216 -3.696 1.00 1.00 H new ATOM 128 N GLN A 10 -4.247 4.660 -1.123 1.00 1.00 N ATOM 129 CA GLN A 10 -5.474 5.442 -1.193 1.00 1.00 C ATOM 130 C GLN A 10 -5.611 6.359 0.021 1.00 1.00 C ATOM 131 O GLN A 10 -6.369 7.328 -0.008 1.00 1.00 O ATOM 132 CB GLN A 10 -6.691 4.521 -1.287 1.00 1.00 C ATOM 133 CG GLN A 10 -6.913 3.951 -2.678 1.00 1.00 C ATOM 134 CD GLN A 10 -6.956 5.023 -3.750 1.00 1.00 C ATOM 135 OE1 GLN A 10 -7.983 5.671 -3.954 1.00 1.00 O ATOM 136 NE2 GLN A 10 -5.839 5.213 -4.442 1.00 1.00 N ATOM 0 H GLN A 10 -4.386 3.667 -0.934 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.424 6.060 -2.089 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.570 3.699 -0.581 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.580 5.074 -0.983 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.115 3.245 -2.908 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.848 3.391 -2.692 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -5.011 4.653 -4.238 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -5.808 5.919 -5.177 1.00 1.00 H new ATOM 145 N HIS A 11 -4.878 6.049 1.090 1.00 1.00 N ATOM 146 CA HIS A 11 -4.934 6.851 2.308 1.00 1.00 C ATOM 147 C HIS A 11 -3.776 7.843 2.381 1.00 1.00 C ATOM 148 O HIS A 11 -3.986 9.049 2.505 1.00 1.00 O ATOM 149 CB HIS A 11 -4.919 5.944 3.542 1.00 1.00 C ATOM 150 CG HIS A 11 -6.284 5.623 4.065 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.560 5.477 5.408 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.457 5.420 3.418 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.843 5.197 5.565 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.409 5.159 4.373 1.00 1.00 N ATOM 0 H HIS A 11 -4.242 5.253 1.136 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.864 7.418 2.286 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.406 5.015 3.294 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.341 6.426 4.330 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.614 5.457 2.350 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.342 5.028 6.508 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.394 4.967 4.191 1.00 1.00 H new ATOM 163 N THR A 12 -2.558 7.324 2.318 1.00 1.00 N ATOM 164 CA THR A 12 -1.362 8.160 2.391 1.00 1.00 C ATOM 165 C THR A 12 -0.606 8.190 1.062 1.00 1.00 C ATOM 166 O THR A 12 0.367 8.931 0.917 1.00 1.00 O ATOM 167 CB THR A 12 -0.438 7.652 3.504 1.00 1.00 C ATOM 168 OG1 THR A 12 -1.042 7.830 4.773 1.00 1.00 O ATOM 169 CG2 THR A 12 0.913 8.339 3.539 1.00 1.00 C ATOM 0 H THR A 12 -2.369 6.327 2.216 1.00 1.00 H new ATOM 0 HA THR A 12 -1.683 9.178 2.613 1.00 1.00 H new ATOM 0 HB THR A 12 -0.278 6.597 3.280 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.439 7.499 5.471 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.510 7.926 4.352 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.428 8.177 2.592 1.00 1.00 H new ATOM 0 HG23 THR A 12 0.773 9.408 3.698 1.00 1.00 H new ATOM 177 N GLY A 13 -1.041 7.381 0.100 1.00 1.00 N ATOM 178 CA GLY A 13 -0.366 7.344 -1.184 1.00 1.00 C ATOM 179 C GLY A 13 1.075 6.891 -1.061 1.00 1.00 C ATOM 180 O GLY A 13 1.874 7.081 -1.978 1.00 1.00 O ATOM 0 H GLY A 13 -1.842 6.756 0.186 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.901 6.671 -1.854 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.396 8.335 -1.637 1.00 1.00 H new ATOM 184 N ASP A 14 1.408 6.291 0.079 1.00 1.00 N ATOM 185 CA ASP A 14 2.748 5.812 0.330 1.00 1.00 C ATOM 186 C ASP A 14 2.892 4.366 -0.125 1.00 1.00 C ATOM 187 O ASP A 14 2.762 3.424 0.664 1.00 1.00 O ATOM 188 CB ASP A 14 3.057 5.948 1.809 1.00 1.00 C ATOM 189 CG ASP A 14 1.992 5.329 2.694 1.00 1.00 C ATOM 190 OD1 ASP A 14 1.149 4.570 2.168 1.00 1.00 O ATOM 191 OD2 ASP A 14 1.998 5.603 3.912 1.00 1.00 O ATOM 0 H ASP A 14 0.755 6.128 0.845 1.00 1.00 H new ATOM 0 HA ASP A 14 3.460 6.410 -0.239 1.00 1.00 H new ATOM 0 HB2 ASP A 14 4.017 5.476 2.019 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.160 7.004 2.058 1.00 1.00 H new ATOM 196 N VAL A 15 3.154 4.209 -1.413 1.00 1.00 N ATOM 197 CA VAL A 15 3.310 2.897 -2.018 1.00 1.00 C ATOM 198 C VAL A 15 4.401 2.093 -1.336 1.00 1.00 C ATOM 199 O VAL A 15 4.120 1.114 -0.652 1.00 1.00 O ATOM 200 CB VAL A 15 3.628 3.019 -3.515 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.779 1.646 -4.155 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.559 3.833 -4.227 1.00 1.00 C ATOM 0 H VAL A 15 3.264 4.985 -2.066 1.00 1.00 H new ATOM 0 HA VAL A 15 2.362 2.373 -1.892 1.00 1.00 H new ATOM 0 HB VAL A 15 4.579 3.542 -3.616 1.00 1.00 H new ATOM 0 HG11 VAL A 15 4.004 1.762 -5.215 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.591 1.105 -3.669 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.850 1.087 -4.040 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.804 3.907 -5.287 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.592 3.344 -4.111 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.514 4.832 -3.794 1.00 1.00 H new ATOM 212 N LYS A 16 5.644 2.503 -1.530 1.00 1.00 N ATOM 213 CA LYS A 16 6.778 1.807 -0.933 1.00 1.00 C ATOM 214 C LYS A 16 6.547 1.561 0.553 1.00 1.00 C ATOM 215 O LYS A 16 7.071 0.602 1.122 1.00 1.00 O ATOM 216 CB LYS A 16 8.065 2.606 -1.140 1.00 1.00 C ATOM 217 CG LYS A 16 8.400 2.855 -2.602 1.00 1.00 C ATOM 218 CD LYS A 16 9.533 3.858 -2.752 1.00 1.00 C ATOM 219 CE LYS A 16 10.852 3.173 -3.071 1.00 1.00 C ATOM 220 NZ LYS A 16 11.865 3.392 -2.002 1.00 1.00 N ATOM 0 H LYS A 16 5.896 3.314 -2.096 1.00 1.00 H new ATOM 0 HA LYS A 16 6.879 0.841 -1.429 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.974 3.564 -0.629 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.893 2.073 -0.672 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.680 1.915 -3.077 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.515 3.224 -3.121 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.290 4.566 -3.544 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.635 4.433 -1.831 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.684 2.104 -3.198 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.237 3.550 -4.018 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.750 2.909 -2.258 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 12.045 4.411 -1.898 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.509 3.009 -1.103 1.00 1.00 H new ATOM 234 N ALA A 17 5.754 2.424 1.180 1.00 1.00 N ATOM 235 CA ALA A 17 5.459 2.282 2.595 1.00 1.00 C ATOM 236 C ALA A 17 4.643 1.028 2.852 1.00 1.00 C ATOM 237 O ALA A 17 5.067 0.148 3.604 1.00 1.00 O ATOM 238 CB ALA A 17 4.735 3.507 3.124 1.00 1.00 C ATOM 0 H ALA A 17 5.308 3.224 0.731 1.00 1.00 H new ATOM 0 HA ALA A 17 6.406 2.190 3.128 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.526 3.376 4.186 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.361 4.388 2.984 1.00 1.00 H new ATOM 0 HB3 ALA A 17 3.798 3.638 2.583 1.00 1.00 H new ATOM 244 N CYS A 18 3.478 0.927 2.218 1.00 1.00 N ATOM 245 CA CYS A 18 2.649 -0.257 2.402 1.00 1.00 C ATOM 246 C CYS A 18 3.295 -1.457 1.734 1.00 1.00 C ATOM 247 O CYS A 18 3.101 -2.597 2.146 1.00 1.00 O ATOM 248 CB CYS A 18 1.263 -0.046 1.830 1.00 1.00 C ATOM 249 SG CYS A 18 -0.051 -0.877 2.792 1.00 1.00 S ATOM 0 H CYS A 18 3.095 1.632 1.588 1.00 1.00 H new ATOM 0 HA CYS A 18 2.559 -0.440 3.473 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.053 1.023 1.789 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.241 -0.414 0.804 1.00 1.00 H new ATOM 254 N GLU A 19 4.065 -1.178 0.697 1.00 1.00 N ATOM 255 CA GLU A 19 4.761 -2.223 -0.049 1.00 1.00 C ATOM 256 C GLU A 19 5.526 -3.134 0.900 1.00 1.00 C ATOM 257 O GLU A 19 5.474 -4.359 0.788 1.00 1.00 O ATOM 258 CB GLU A 19 5.723 -1.605 -1.055 1.00 1.00 C ATOM 259 CG GLU A 19 5.048 -1.070 -2.292 1.00 1.00 C ATOM 260 CD GLU A 19 5.533 -1.735 -3.565 1.00 1.00 C ATOM 261 OE1 GLU A 19 6.573 -1.298 -4.105 1.00 1.00 O ATOM 262 OE2 GLU A 19 4.875 -2.693 -4.023 1.00 1.00 O ATOM 0 H GLU A 19 4.227 -0.234 0.348 1.00 1.00 H new ATOM 0 HA GLU A 19 4.018 -2.814 -0.584 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.269 -0.795 -0.571 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.458 -2.354 -1.349 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.971 -1.212 -2.202 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.224 0.004 -2.360 1.00 1.00 H new ATOM 269 N GLU A 20 6.231 -2.517 1.839 1.00 1.00 N ATOM 270 CA GLU A 20 7.009 -3.257 2.823 1.00 1.00 C ATOM 271 C GLU A 20 6.160 -3.592 4.046 1.00 1.00 C ATOM 272 O GLU A 20 6.320 -4.651 4.653 1.00 1.00 O ATOM 273 CB GLU A 20 8.238 -2.449 3.246 1.00 1.00 C ATOM 274 CG GLU A 20 9.293 -2.334 2.159 1.00 1.00 C ATOM 275 CD GLU A 20 10.702 -2.473 2.699 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.186 -1.523 3.349 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.323 -3.534 2.472 1.00 1.00 O ATOM 0 H GLU A 20 6.280 -1.503 1.940 1.00 1.00 H new ATOM 0 HA GLU A 20 7.337 -4.189 2.364 1.00 1.00 H new ATOM 0 HB2 GLU A 20 7.921 -1.449 3.541 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.683 -2.914 4.125 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.119 -3.102 1.406 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.192 -1.370 1.660 1.00 1.00 H new ATOM 284 N ALA A 21 5.257 -2.683 4.402 1.00 1.00 N ATOM 285 CA ALA A 21 4.384 -2.884 5.555 1.00 1.00 C ATOM 286 C ALA A 21 3.369 -3.999 5.301 1.00 1.00 C ATOM 287 O ALA A 21 2.812 -4.566 6.240 1.00 1.00 O ATOM 288 CB ALA A 21 3.670 -1.587 5.905 1.00 1.00 C ATOM 0 H ALA A 21 5.110 -1.802 3.910 1.00 1.00 H new ATOM 0 HA ALA A 21 5.005 -3.187 6.398 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.022 -1.749 6.766 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.406 -0.820 6.144 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.070 -1.261 5.055 1.00 1.00 H new ATOM 294 N CYS A 22 3.133 -4.309 4.029 1.00 1.00 N ATOM 295 CA CYS A 22 2.184 -5.353 3.658 1.00 1.00 C ATOM 296 C CYS A 22 2.868 -6.454 2.854 1.00 1.00 C ATOM 297 O CYS A 22 2.230 -7.142 2.057 1.00 1.00 O ATOM 298 CB CYS A 22 1.027 -4.760 2.852 1.00 1.00 C ATOM 299 SG CYS A 22 -0.576 -5.570 3.163 1.00 1.00 S ATOM 0 H CYS A 22 3.586 -3.852 3.238 1.00 1.00 H new ATOM 0 HA CYS A 22 1.791 -5.791 4.576 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.939 -3.699 3.086 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.261 -4.834 1.790 1.00 1.00 H new ATOM 304 N GLN A 23 4.169 -6.616 3.070 1.00 1.00 N ATOM 305 CA GLN A 23 4.939 -7.635 2.367 1.00 1.00 C ATOM 306 C GLN A 23 4.774 -8.997 3.034 1.00 1.00 C ATOM 307 O GLN A 23 5.283 -9.170 4.161 1.00 1.00 O ATOM 308 CB GLN A 23 6.419 -7.246 2.325 1.00 1.00 C ATOM 309 CG GLN A 23 6.871 -6.720 0.972 1.00 1.00 C ATOM 310 CD GLN A 23 7.924 -7.597 0.325 1.00 1.00 C ATOM 311 OE1 GLN A 23 7.622 -8.673 -0.192 1.00 1.00 O ATOM 312 NE2 GLN A 23 9.171 -7.140 0.350 1.00 1.00 N ATOM 313 OXT GLN A 23 4.136 -9.881 2.423 1.00 1.00 O ATOM 0 H GLN A 23 4.712 -6.055 3.726 1.00 1.00 H new ATOM 0 HA GLN A 23 4.561 -7.704 1.347 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.608 -6.486 3.083 1.00 1.00 H new ATOM 0 HB3 GLN A 23 7.022 -8.115 2.588 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.009 -6.646 0.309 1.00 1.00 H new ATOM 0 HG3 GLN A 23 7.268 -5.712 1.093 1.00 1.00 H new ATOM 0 HE21 GLN A 23 9.377 -6.243 0.789 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.923 -7.686 -0.070 1.00 1.00 H new