USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 137 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0371 USER MOD Single : A 16 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.015) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.261 -8.428 3.408 1.00 0.00 N ATOM 2 CA PRO A 1 -5.318 -8.021 4.484 1.00 0.00 C ATOM 3 C PRO A 1 -4.004 -7.502 3.900 1.00 0.00 C ATOM 4 O PRO A 1 -3.626 -7.876 2.790 1.00 0.00 O ATOM 5 CB PRO A 1 -5.083 -9.247 5.371 1.00 0.00 C ATOM 6 CG PRO A 1 -6.010 -10.283 4.825 1.00 0.00 C ATOM 7 CD PRO A 1 -6.282 -9.899 3.390 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.960 -8.060 2.506 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.194 -8.056 3.586 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.740 -7.204 5.069 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -4.046 -9.578 5.325 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.302 -9.029 6.416 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.561 -11.275 4.883 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -6.935 -10.318 5.400 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.524 -10.301 2.718 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.245 -10.281 3.050 1.00 0.00 H new ATOM 17 N CYS A 2 -3.332 -6.603 4.622 1.00 0.00 N ATOM 18 CA CYS A 2 -2.102 -6.014 4.120 1.00 0.00 C ATOM 19 C CYS A 2 -0.834 -6.698 4.648 1.00 0.00 C ATOM 20 O CYS A 2 -0.561 -6.681 5.847 1.00 0.00 O ATOM 21 CB CYS A 2 -2.028 -4.553 4.515 1.00 0.00 C ATOM 22 SG CYS A 2 -3.622 -3.669 4.490 1.00 0.00 S ATOM 0 H CYS A 2 -3.619 -6.274 5.544 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.135 -6.143 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.607 -4.484 5.518 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.337 -4.045 3.843 1.00 0.00 H new ATOM 27 N PRO A 3 -0.022 -7.258 3.740 1.00 0.00 N ATOM 28 CA PRO A 3 1.252 -7.897 4.081 1.00 0.00 C ATOM 29 C PRO A 3 2.359 -6.869 4.336 1.00 0.00 C ATOM 30 O PRO A 3 2.296 -5.739 3.850 1.00 0.00 O ATOM 31 CB PRO A 3 1.551 -8.734 2.844 1.00 0.00 C ATOM 32 CG PRO A 3 0.945 -7.958 1.732 1.00 0.00 C ATOM 33 CD PRO A 3 -0.273 -7.278 2.297 1.00 0.00 C ATOM 0 HA PRO A 3 1.200 -8.480 5.000 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.623 -8.866 2.701 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.115 -9.730 2.920 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.651 -7.226 1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.674 -8.614 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.391 -6.271 1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.185 -7.825 2.057 1.00 0.00 H new ATOM 41 N PRO A 4 3.369 -7.244 5.142 1.00 0.00 N ATOM 42 CA PRO A 4 4.479 -6.359 5.518 1.00 0.00 C ATOM 43 C PRO A 4 5.208 -5.727 4.333 1.00 0.00 C ATOM 44 O PRO A 4 5.779 -4.645 4.468 1.00 0.00 O ATOM 45 CB PRO A 4 5.435 -7.273 6.301 1.00 0.00 C ATOM 46 CG PRO A 4 4.954 -8.663 6.051 1.00 0.00 C ATOM 47 CD PRO A 4 3.483 -8.548 5.794 1.00 0.00 C ATOM 0 HA PRO A 4 4.106 -5.507 6.086 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.463 -7.147 5.962 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.419 -7.038 7.365 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.466 -9.106 5.197 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.152 -9.305 6.909 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.120 -9.353 5.155 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.906 -8.590 6.718 1.00 0.00 H new ATOM 55 N VAL A 5 5.204 -6.391 3.173 1.00 0.00 N ATOM 56 CA VAL A 5 5.890 -5.841 2.014 1.00 0.00 C ATOM 57 C VAL A 5 5.136 -4.638 1.461 1.00 0.00 C ATOM 58 O VAL A 5 5.726 -3.762 0.829 1.00 0.00 O ATOM 59 CB VAL A 5 6.169 -6.883 0.906 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.803 -8.139 1.486 1.00 0.00 C ATOM 61 CG2 VAL A 5 4.921 -7.218 0.116 1.00 0.00 C ATOM 0 H VAL A 5 4.744 -7.288 3.019 1.00 0.00 H new ATOM 0 HA VAL A 5 6.869 -5.514 2.366 1.00 0.00 H new ATOM 0 HB VAL A 5 6.878 -6.433 0.211 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.989 -8.855 0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.746 -7.881 1.968 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.129 -8.581 2.220 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.163 -7.953 -0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.165 -7.628 0.786 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.536 -6.314 -0.356 1.00 0.00 H new ATOM 71 N CYS A 6 3.837 -4.580 1.734 1.00 0.00 N ATOM 72 CA CYS A 6 3.017 -3.460 1.295 1.00 0.00 C ATOM 73 C CYS A 6 3.203 -2.253 2.213 1.00 0.00 C ATOM 74 O CYS A 6 3.160 -1.107 1.766 1.00 0.00 O ATOM 75 CB CYS A 6 1.550 -3.858 1.280 1.00 0.00 C ATOM 76 SG CYS A 6 1.182 -5.221 0.153 1.00 0.00 S ATOM 0 H CYS A 6 3.331 -5.295 2.257 1.00 0.00 H new ATOM 0 HA CYS A 6 3.333 -3.188 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.248 -4.140 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.950 -2.993 0.998 1.00 0.00 H new ATOM 81 N VAL A 7 3.413 -2.524 3.497 1.00 0.00 N ATOM 82 CA VAL A 7 3.612 -1.489 4.486 1.00 0.00 C ATOM 83 C VAL A 7 4.927 -0.777 4.242 1.00 0.00 C ATOM 84 O VAL A 7 5.010 0.450 4.317 1.00 0.00 O ATOM 85 CB VAL A 7 3.549 -2.104 5.907 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.056 -1.146 6.971 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.123 -2.540 6.189 1.00 0.00 C ATOM 0 H VAL A 7 3.449 -3.471 3.874 1.00 0.00 H new ATOM 0 HA VAL A 7 2.817 -0.748 4.403 1.00 0.00 H new ATOM 0 HB VAL A 7 4.210 -2.970 5.943 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.992 -1.622 7.949 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.093 -0.885 6.761 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.447 -0.242 6.967 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.066 -2.975 7.187 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.460 -1.677 6.131 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.817 -3.282 5.452 1.00 0.00 H new ATOM 97 N ALA A 8 5.946 -1.555 3.941 1.00 0.00 N ATOM 98 CA ALA A 8 7.261 -1.020 3.671 1.00 0.00 C ATOM 99 C ALA A 8 7.437 -0.601 2.204 1.00 0.00 C ATOM 100 O ALA A 8 8.292 0.231 1.904 1.00 0.00 O ATOM 101 CB ALA A 8 8.290 -2.060 4.056 1.00 0.00 C ATOM 0 H ALA A 8 5.885 -2.571 3.877 1.00 0.00 H new ATOM 0 HA ALA A 8 7.394 -0.115 4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.290 -1.673 3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.193 -2.292 5.117 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.129 -2.965 3.470 1.00 0.00 H new ATOM 107 N GLN A 9 6.664 -1.186 1.283 1.00 0.00 N ATOM 108 CA GLN A 9 6.812 -0.855 -0.128 1.00 0.00 C ATOM 109 C GLN A 9 5.486 -0.915 -0.868 1.00 0.00 C ATOM 110 O GLN A 9 4.730 -1.876 -0.730 1.00 0.00 O ATOM 111 CB GLN A 9 7.796 -1.816 -0.798 1.00 0.00 C ATOM 112 CG GLN A 9 8.954 -2.230 0.092 1.00 0.00 C ATOM 113 CD GLN A 9 10.102 -2.841 -0.688 1.00 0.00 C ATOM 114 OE1 GLN A 9 11.120 -2.190 -0.927 1.00 0.00 O ATOM 115 NE2 GLN A 9 9.944 -4.097 -1.093 1.00 0.00 N ATOM 0 H GLN A 9 5.944 -1.878 1.489 1.00 0.00 H new ATOM 0 HA GLN A 9 7.190 0.166 -0.178 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.257 -2.709 -1.116 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.192 -1.346 -1.698 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.315 -1.360 0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.600 -2.948 0.832 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.084 -4.599 -0.873 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.683 -4.558 -1.624 1.00 0.00 H new ATOM 124 N CYS A 10 5.216 0.104 -1.670 1.00 0.00 N ATOM 125 CA CYS A 10 3.992 0.151 -2.451 1.00 0.00 C ATOM 126 C CYS A 10 4.203 -0.560 -3.783 1.00 0.00 C ATOM 127 O CYS A 10 4.320 0.082 -4.828 1.00 0.00 O ATOM 128 CB CYS A 10 3.577 1.605 -2.681 1.00 0.00 C ATOM 129 SG CYS A 10 1.855 1.821 -3.221 1.00 0.00 S ATOM 0 H CYS A 10 5.829 0.909 -1.796 1.00 0.00 H new ATOM 0 HA CYS A 10 3.196 -0.356 -1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.727 2.163 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.237 2.044 -3.429 1.00 0.00 H new ATOM 134 N VAL A 11 4.256 -1.892 -3.743 1.00 0.00 N ATOM 135 CA VAL A 11 4.458 -2.675 -4.946 1.00 0.00 C ATOM 136 C VAL A 11 3.149 -2.832 -5.712 1.00 0.00 C ATOM 137 O VAL A 11 2.072 -2.554 -5.184 1.00 0.00 O ATOM 138 CB VAL A 11 5.074 -4.066 -4.652 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.584 -3.972 -4.618 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.559 -4.659 -3.351 1.00 0.00 C ATOM 0 H VAL A 11 4.161 -2.443 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 11 5.172 -2.127 -5.561 1.00 0.00 H new ATOM 0 HB VAL A 11 4.768 -4.733 -5.458 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.005 -4.956 -4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.948 -3.617 -5.582 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.888 -3.275 -3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.019 -5.634 -3.188 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.811 -3.996 -2.524 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.476 -4.774 -3.407 1.00 0.00 H new ATOM 150 N PRO A 12 3.229 -3.246 -6.983 1.00 0.00 N ATOM 151 CA PRO A 12 2.052 -3.399 -7.844 1.00 0.00 C ATOM 152 C PRO A 12 1.115 -4.518 -7.411 1.00 0.00 C ATOM 153 O PRO A 12 -0.070 -4.503 -7.748 1.00 0.00 O ATOM 154 CB PRO A 12 2.643 -3.705 -9.228 1.00 0.00 C ATOM 155 CG PRO A 12 4.093 -3.358 -9.132 1.00 0.00 C ATOM 156 CD PRO A 12 4.474 -3.558 -7.694 1.00 0.00 C ATOM 0 HA PRO A 12 1.434 -2.502 -7.812 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.508 -4.755 -9.488 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.150 -3.118 -10.003 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.690 -3.994 -9.786 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.269 -2.328 -9.442 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.805 -4.578 -7.501 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.287 -2.897 -7.395 1.00 0.00 H new ATOM 164 N THR A 13 1.634 -5.485 -6.675 1.00 0.00 N ATOM 165 CA THR A 13 0.814 -6.595 -6.221 1.00 0.00 C ATOM 166 C THR A 13 -0.012 -6.205 -5.009 1.00 0.00 C ATOM 167 O THR A 13 -1.005 -6.854 -4.682 1.00 0.00 O ATOM 168 CB THR A 13 1.692 -7.801 -5.886 1.00 0.00 C ATOM 169 OG1 THR A 13 2.859 -7.394 -5.195 1.00 0.00 O ATOM 170 CG2 THR A 13 2.129 -8.576 -7.107 1.00 0.00 C ATOM 0 H THR A 13 2.610 -5.525 -6.381 1.00 0.00 H new ATOM 0 HA THR A 13 0.133 -6.861 -7.029 1.00 0.00 H new ATOM 0 HB THR A 13 1.072 -8.449 -5.266 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.407 -8.179 -4.988 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.749 -9.419 -6.801 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.251 -8.945 -7.637 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.703 -7.924 -7.766 1.00 0.00 H new ATOM 178 N CYS A 14 0.429 -5.166 -4.324 1.00 0.00 N ATOM 179 CA CYS A 14 -0.235 -4.710 -3.126 1.00 0.00 C ATOM 180 C CYS A 14 -1.574 -4.031 -3.386 1.00 0.00 C ATOM 181 O CYS A 14 -1.732 -3.291 -4.356 1.00 0.00 O ATOM 182 CB CYS A 14 0.678 -3.742 -2.411 1.00 0.00 C ATOM 183 SG CYS A 14 2.040 -4.568 -1.546 1.00 0.00 S ATOM 0 H CYS A 14 1.251 -4.621 -4.583 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.447 -5.592 -2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.088 -3.036 -3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.096 -3.163 -1.694 1.00 0.00 H new ATOM 188 N PRO A 15 -2.540 -4.228 -2.467 1.00 0.00 N ATOM 189 CA PRO A 15 -3.846 -3.584 -2.542 1.00 0.00 C ATOM 190 C PRO A 15 -3.681 -2.088 -2.327 1.00 0.00 C ATOM 191 O PRO A 15 -2.951 -1.650 -1.438 1.00 0.00 O ATOM 192 CB PRO A 15 -4.616 -4.241 -1.397 1.00 0.00 C ATOM 193 CG PRO A 15 -3.573 -4.570 -0.421 1.00 0.00 C ATOM 194 CD PRO A 15 -2.415 -5.036 -1.235 1.00 0.00 C ATOM 0 HA PRO A 15 -4.354 -3.698 -3.499 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.360 -3.565 -0.975 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.147 -5.132 -1.731 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.308 -3.701 0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.908 -5.345 0.268 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.466 -4.859 -0.729 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.470 -6.104 -1.444 1.00 0.00 H new ATOM 202 N GLN A 16 -4.321 -1.322 -3.182 1.00 0.00 N ATOM 203 CA GLN A 16 -4.222 0.129 -3.150 1.00 0.00 C ATOM 204 C GLN A 16 -4.590 0.703 -1.798 1.00 0.00 C ATOM 205 O GLN A 16 -4.029 1.714 -1.374 1.00 0.00 O ATOM 206 CB GLN A 16 -5.109 0.742 -4.243 1.00 0.00 C ATOM 207 CG GLN A 16 -4.941 2.239 -4.394 1.00 0.00 C ATOM 208 CD GLN A 16 -3.667 2.620 -5.124 1.00 0.00 C ATOM 209 OE1 GLN A 16 -2.889 3.447 -4.647 1.00 0.00 O ATOM 210 NE2 GLN A 16 -3.445 2.019 -6.288 1.00 0.00 N ATOM 0 H GLN A 16 -4.926 -1.682 -3.920 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.179 0.386 -3.337 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.882 0.262 -5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.153 0.523 -4.017 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.798 2.643 -4.934 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.940 2.701 -3.407 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.116 1.340 -6.647 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.604 2.237 -6.822 1.00 0.00 H new ATOM 219 N TYR A 17 -5.546 0.088 -1.136 1.00 0.00 N ATOM 220 CA TYR A 17 -5.986 0.590 0.149 1.00 0.00 C ATOM 221 C TYR A 17 -4.961 0.348 1.238 1.00 0.00 C ATOM 222 O TYR A 17 -5.029 0.970 2.298 1.00 0.00 O ATOM 223 CB TYR A 17 -7.344 0.014 0.544 1.00 0.00 C ATOM 224 CG TYR A 17 -7.474 -1.488 0.395 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.047 -2.351 1.403 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.081 -2.035 -0.727 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.213 -3.721 1.293 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.262 -3.401 -0.844 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.826 -4.241 0.168 1.00 0.00 C ATOM 230 OH TYR A 17 -8.005 -5.600 0.053 1.00 0.00 O ATOM 0 H TYR A 17 -6.029 -0.750 -1.460 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.097 1.669 0.039 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.546 0.279 1.582 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.114 0.491 -0.062 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.578 -1.943 2.286 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.417 -1.384 -1.521 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.867 -4.377 2.078 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.741 -3.811 -1.721 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.452 -5.800 -0.796 1.00 0.00 H new ATOM 240 N CYS A 18 -4.005 -0.532 0.996 1.00 0.00 N ATOM 241 CA CYS A 18 -2.990 -0.787 2.002 1.00 0.00 C ATOM 242 C CYS A 18 -1.746 0.067 1.773 1.00 0.00 C ATOM 243 O CYS A 18 -0.926 0.231 2.676 1.00 0.00 O ATOM 244 CB CYS A 18 -2.616 -2.254 2.014 1.00 0.00 C ATOM 245 SG CYS A 18 -3.972 -3.360 2.520 1.00 0.00 S ATOM 0 H CYS A 18 -3.910 -1.070 0.134 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.411 -0.516 2.970 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.280 -2.541 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.772 -2.398 2.689 1.00 0.00 H new ATOM 250 N CYS A 19 -1.604 0.610 0.566 1.00 0.00 N ATOM 251 CA CYS A 19 -0.444 1.441 0.253 1.00 0.00 C ATOM 252 C CYS A 19 -0.444 2.696 1.117 1.00 0.00 C ATOM 253 O CYS A 19 -1.429 3.435 1.136 1.00 0.00 O ATOM 254 CB CYS A 19 -0.407 1.833 -1.225 1.00 0.00 C ATOM 255 SG CYS A 19 1.022 2.856 -1.689 1.00 0.00 S ATOM 0 H CYS A 19 -2.266 0.492 -0.201 1.00 0.00 H new ATOM 0 HA CYS A 19 0.446 0.850 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.402 0.926 -1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.321 2.374 -1.469 1.00 0.00 H new ATOM 260 N PRO A 20 0.648 2.965 1.855 1.00 0.00 N ATOM 261 CA PRO A 20 0.723 4.142 2.712 1.00 0.00 C ATOM 262 C PRO A 20 1.056 5.407 1.944 1.00 0.00 C ATOM 263 O PRO A 20 2.221 5.714 1.693 1.00 0.00 O ATOM 264 CB PRO A 20 1.843 3.795 3.676 1.00 0.00 C ATOM 265 CG PRO A 20 2.764 2.950 2.864 1.00 0.00 C ATOM 266 CD PRO A 20 1.885 2.160 1.924 1.00 0.00 C ATOM 0 HA PRO A 20 -0.231 4.355 3.195 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.343 4.690 4.046 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.469 3.256 4.546 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.472 3.566 2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.349 2.287 3.501 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.346 2.046 0.943 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.691 1.157 2.303 1.00 0.00 H new ATOM 274 N ALA A 21 0.018 6.143 1.590 1.00 0.00 N ATOM 275 CA ALA A 21 0.186 7.388 0.865 1.00 0.00 C ATOM 276 C ALA A 21 0.683 8.479 1.796 1.00 0.00 C ATOM 277 O ALA A 21 -0.023 8.909 2.707 1.00 0.00 O ATOM 278 CB ALA A 21 -1.105 7.813 0.196 1.00 0.00 C ATOM 0 H ALA A 21 -0.951 5.899 1.793 1.00 0.00 H new ATOM 0 HA ALA A 21 0.930 7.224 0.085 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.946 8.749 -0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.421 7.042 -0.507 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.877 7.954 0.952 1.00 0.00 H new