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= 0.0409 USER MOD Single : A 16 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.099) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.109 -8.662 3.593 1.00 0.00 N ATOM 2 CA PRO A 1 -5.240 -8.057 4.641 1.00 0.00 C ATOM 3 C PRO A 1 -3.913 -7.577 4.049 1.00 0.00 C ATOM 4 O PRO A 1 -3.464 -8.090 3.024 1.00 0.00 O ATOM 5 CB PRO A 1 -5.016 -9.124 5.718 1.00 0.00 C ATOM 6 CG PRO A 1 -5.940 -10.229 5.334 1.00 0.00 C ATOM 7 CD PRO A 1 -6.143 -10.113 3.844 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.741 -8.466 2.662 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.049 -8.267 3.632 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.719 -7.178 5.073 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.979 -9.460 5.737 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.245 -8.741 6.712 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.516 -11.199 5.594 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -6.889 -10.144 5.863 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.359 -10.632 3.293 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.093 -10.550 3.535 1.00 0.00 H new ATOM 17 N CYS A 2 -3.311 -6.555 4.664 1.00 0.00 N ATOM 18 CA CYS A 2 -2.076 -5.988 4.148 1.00 0.00 C ATOM 19 C CYS A 2 -0.816 -6.689 4.664 1.00 0.00 C ATOM 20 O CYS A 2 -0.537 -6.688 5.862 1.00 0.00 O ATOM 21 CB CYS A 2 -1.970 -4.524 4.535 1.00 0.00 C ATOM 22 SG CYS A 2 -3.550 -3.614 4.521 1.00 0.00 S ATOM 0 H CYS A 2 -3.661 -6.111 5.513 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.125 -6.121 3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.537 -4.457 5.533 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.277 -4.031 3.853 1.00 0.00 H new ATOM 27 N PRO A 3 -0.014 -7.252 3.748 1.00 0.00 N ATOM 28 CA PRO A 3 1.252 -7.908 4.079 1.00 0.00 C ATOM 29 C PRO A 3 2.372 -6.893 4.331 1.00 0.00 C ATOM 30 O PRO A 3 2.322 -5.764 3.843 1.00 0.00 O ATOM 31 CB PRO A 3 1.533 -8.744 2.837 1.00 0.00 C ATOM 32 CG PRO A 3 0.940 -7.948 1.731 1.00 0.00 C ATOM 33 CD PRO A 3 -0.269 -7.256 2.305 1.00 0.00 C ATOM 0 HA PRO A 3 1.199 -8.495 4.996 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.602 -8.896 2.691 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.077 -9.731 2.908 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.657 -7.222 1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.660 -8.591 0.897 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.374 -6.244 1.914 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.188 -7.789 2.062 1.00 0.00 H new ATOM 41 N PRO A 4 3.377 -7.275 5.139 1.00 0.00 N ATOM 42 CA PRO A 4 4.497 -6.401 5.516 1.00 0.00 C ATOM 43 C PRO A 4 5.231 -5.771 4.332 1.00 0.00 C ATOM 44 O PRO A 4 5.810 -4.695 4.469 1.00 0.00 O ATOM 45 CB PRO A 4 5.445 -7.326 6.295 1.00 0.00 C ATOM 46 CG PRO A 4 4.947 -8.710 6.049 1.00 0.00 C ATOM 47 CD PRO A 4 3.475 -8.577 5.796 1.00 0.00 C ATOM 0 HA PRO A 4 4.132 -5.547 6.086 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.473 -7.213 5.951 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.437 -7.090 7.359 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.451 -9.161 5.194 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.139 -9.353 6.908 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.099 -9.380 5.162 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.901 -8.607 6.722 1.00 0.00 H new ATOM 55 N VAL A 5 5.224 -6.433 3.170 1.00 0.00 N ATOM 56 CA VAL A 5 5.916 -5.886 2.012 1.00 0.00 C ATOM 57 C VAL A 5 5.173 -4.675 1.463 1.00 0.00 C ATOM 58 O VAL A 5 5.772 -3.805 0.830 1.00 0.00 O ATOM 59 CB VAL A 5 6.187 -6.928 0.902 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.814 -8.188 1.476 1.00 0.00 C ATOM 61 CG2 VAL A 5 4.935 -7.256 0.114 1.00 0.00 C ATOM 0 H VAL A 5 4.757 -7.326 3.013 1.00 0.00 H new ATOM 0 HA VAL A 5 6.898 -5.569 2.364 1.00 0.00 H new ATOM 0 HB VAL A 5 6.898 -6.480 0.208 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.994 -8.903 0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.759 -7.937 1.957 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.139 -8.628 2.210 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.171 -7.992 -0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.179 -7.663 0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.553 -6.350 -0.356 1.00 0.00 H new ATOM 71 N CYS A 6 3.876 -4.604 1.739 1.00 0.00 N ATOM 72 CA CYS A 6 3.067 -3.475 1.305 1.00 0.00 C ATOM 73 C CYS A 6 3.268 -2.272 2.222 1.00 0.00 C ATOM 74 O CYS A 6 3.244 -1.125 1.776 1.00 0.00 O ATOM 75 CB CYS A 6 1.597 -3.860 1.300 1.00 0.00 C ATOM 76 SG CYS A 6 1.212 -5.213 0.168 1.00 0.00 S ATOM 0 H CYS A 6 3.364 -5.315 2.261 1.00 0.00 H new ATOM 0 HA CYS A 6 3.382 -3.204 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.301 -4.146 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.002 -2.988 1.028 1.00 0.00 H new ATOM 81 N VAL A 7 3.469 -2.545 3.507 1.00 0.00 N ATOM 82 CA VAL A 7 3.679 -1.514 4.496 1.00 0.00 C ATOM 83 C VAL A 7 4.998 -0.813 4.247 1.00 0.00 C ATOM 84 O VAL A 7 5.096 0.411 4.332 1.00 0.00 O ATOM 85 CB VAL A 7 3.617 -2.130 5.916 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.132 -1.177 6.981 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.190 -2.560 6.201 1.00 0.00 C ATOM 0 H VAL A 7 3.489 -3.492 3.885 1.00 0.00 H new ATOM 0 HA VAL A 7 2.889 -0.767 4.418 1.00 0.00 H new ATOM 0 HB VAL A 7 4.275 -2.999 5.949 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.068 -1.655 7.959 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.170 -0.922 6.769 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.528 -0.270 6.980 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.134 -2.996 7.199 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.531 -1.694 6.146 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.879 -3.300 5.464 1.00 0.00 H new ATOM 97 N ALA A 8 6.006 -1.600 3.932 1.00 0.00 N ATOM 98 CA ALA A 8 7.323 -1.078 3.657 1.00 0.00 C ATOM 99 C ALA A 8 7.494 -0.654 2.190 1.00 0.00 C ATOM 100 O ALA A 8 8.346 0.183 1.891 1.00 0.00 O ATOM 101 CB ALA A 8 8.345 -2.124 4.040 1.00 0.00 C ATOM 0 H ALA A 8 5.933 -2.615 3.860 1.00 0.00 H new ATOM 0 HA ALA A 8 7.468 -0.175 4.250 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.347 -1.745 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.251 -2.353 5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.175 -3.029 3.457 1.00 0.00 H new ATOM 107 N GLN A 9 6.718 -1.234 1.267 1.00 0.00 N ATOM 108 CA GLN A 9 6.857 -0.890 -0.144 1.00 0.00 C ATOM 109 C GLN A 9 5.521 -0.911 -0.867 1.00 0.00 C ATOM 110 O GLN A 9 4.747 -1.857 -0.733 1.00 0.00 O ATOM 111 CB GLN A 9 7.799 -1.863 -0.855 1.00 0.00 C ATOM 112 CG GLN A 9 9.087 -2.148 -0.106 1.00 0.00 C ATOM 113 CD GLN A 9 9.724 -3.459 -0.524 1.00 0.00 C ATOM 114 OE1 GLN A 9 10.744 -3.475 -1.213 1.00 0.00 O ATOM 115 NE2 GLN A 9 9.123 -4.567 -0.108 1.00 0.00 N ATOM 0 H GLN A 9 6.001 -1.931 1.470 1.00 0.00 H new ATOM 0 HA GLN A 9 7.266 0.120 -0.174 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.273 -2.803 -1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.046 -1.459 -1.837 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.791 -1.334 -0.278 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.883 -2.172 0.965 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.279 -4.506 0.462 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.505 -5.479 -0.358 1.00 0.00 H new ATOM 124 N CYS A 10 5.269 0.121 -1.655 1.00 0.00 N ATOM 125 CA CYS A 10 4.042 0.202 -2.425 1.00 0.00 C ATOM 126 C CYS A 10 4.237 -0.504 -3.762 1.00 0.00 C ATOM 127 O CYS A 10 4.314 0.139 -4.810 1.00 0.00 O ATOM 128 CB CYS A 10 3.658 1.666 -2.648 1.00 0.00 C ATOM 129 SG CYS A 10 1.943 1.921 -3.190 1.00 0.00 S ATOM 0 H CYS A 10 5.899 0.914 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 10 3.236 -0.286 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.818 2.216 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.329 2.095 -3.393 1.00 0.00 H new ATOM 134 N VAL A 11 4.326 -1.834 -3.721 1.00 0.00 N ATOM 135 CA VAL A 11 4.522 -2.615 -4.927 1.00 0.00 C ATOM 136 C VAL A 11 3.210 -2.767 -5.690 1.00 0.00 C ATOM 137 O VAL A 11 2.136 -2.488 -5.157 1.00 0.00 O ATOM 138 CB VAL A 11 5.135 -4.009 -4.638 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.646 -3.920 -4.605 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.616 -4.599 -3.337 1.00 0.00 C ATOM 0 H VAL A 11 4.265 -2.385 -2.865 1.00 0.00 H new ATOM 0 HA VAL A 11 5.235 -2.067 -5.543 1.00 0.00 H new ATOM 0 HB VAL A 11 4.830 -4.675 -5.445 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.064 -4.906 -4.401 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.011 -3.563 -5.568 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.953 -3.227 -3.822 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.071 -5.576 -3.173 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.871 -3.937 -2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.533 -4.708 -3.394 1.00 0.00 H new ATOM 150 N PRO A 12 3.286 -3.178 -6.962 1.00 0.00 N ATOM 151 CA PRO A 12 2.105 -3.326 -7.819 1.00 0.00 C ATOM 152 C PRO A 12 1.170 -4.448 -7.388 1.00 0.00 C ATOM 153 O PRO A 12 -0.015 -4.432 -7.719 1.00 0.00 O ATOM 154 CB PRO A 12 2.689 -3.624 -9.208 1.00 0.00 C ATOM 155 CG PRO A 12 4.142 -3.290 -9.115 1.00 0.00 C ATOM 156 CD PRO A 12 4.527 -3.489 -7.679 1.00 0.00 C ATOM 0 HA PRO A 12 1.487 -2.429 -7.779 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.544 -4.670 -9.478 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.198 -3.026 -9.976 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.732 -3.933 -9.769 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.326 -2.262 -9.428 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.860 -4.509 -7.487 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.341 -2.827 -7.383 1.00 0.00 H new ATOM 164 N THR A 13 1.694 -5.420 -6.660 1.00 0.00 N ATOM 165 CA THR A 13 0.878 -6.534 -6.210 1.00 0.00 C ATOM 166 C THR A 13 0.051 -6.149 -4.997 1.00 0.00 C ATOM 167 O THR A 13 -0.943 -6.800 -4.674 1.00 0.00 O ATOM 168 CB THR A 13 1.762 -7.735 -5.873 1.00 0.00 C ATOM 169 OG1 THR A 13 2.937 -7.321 -5.196 1.00 0.00 O ATOM 170 CG2 THR A 13 2.190 -8.520 -7.091 1.00 0.00 C ATOM 0 H THR A 13 2.671 -5.460 -6.370 1.00 0.00 H new ATOM 0 HA THR A 13 0.199 -6.802 -7.020 1.00 0.00 H new ATOM 0 HB THR A 13 1.148 -8.377 -5.241 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.488 -8.104 -4.988 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.815 -9.358 -6.783 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.308 -8.896 -7.610 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.756 -7.873 -7.761 1.00 0.00 H new ATOM 178 N CYS A 14 0.491 -5.113 -4.308 1.00 0.00 N ATOM 179 CA CYS A 14 -0.175 -4.667 -3.107 1.00 0.00 C ATOM 180 C CYS A 14 -1.511 -3.984 -3.362 1.00 0.00 C ATOM 181 O CYS A 14 -1.671 -3.241 -4.330 1.00 0.00 O ATOM 182 CB CYS A 14 0.743 -3.711 -2.384 1.00 0.00 C ATOM 183 SG CYS A 14 2.089 -4.563 -1.522 1.00 0.00 S ATOM 0 H CYS A 14 1.312 -4.564 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.394 -5.553 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.164 -3.004 -3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.165 -3.131 -1.665 1.00 0.00 H new ATOM 188 N PRO A 15 -2.475 -4.181 -2.439 1.00 0.00 N ATOM 189 CA PRO A 15 -3.779 -3.536 -2.510 1.00 0.00 C ATOM 190 C PRO A 15 -3.610 -2.041 -2.298 1.00 0.00 C ATOM 191 O PRO A 15 -2.876 -1.601 -1.414 1.00 0.00 O ATOM 192 CB PRO A 15 -4.548 -4.192 -1.363 1.00 0.00 C ATOM 193 CG PRO A 15 -3.502 -4.523 -0.391 1.00 0.00 C ATOM 194 CD PRO A 15 -2.348 -4.991 -1.210 1.00 0.00 C ATOM 0 HA PRO A 15 -4.291 -3.650 -3.465 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.290 -3.515 -0.939 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.082 -5.082 -1.696 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.233 -3.655 0.210 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.836 -5.298 0.299 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.397 -4.817 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.407 -6.059 -1.420 1.00 0.00 H new ATOM 202 N GLN A 16 -4.251 -1.277 -3.154 1.00 0.00 N ATOM 203 CA GLN A 16 -4.146 0.175 -3.129 1.00 0.00 C ATOM 204 C GLN A 16 -4.505 0.755 -1.776 1.00 0.00 C ATOM 205 O GLN A 16 -3.938 1.764 -1.357 1.00 0.00 O ATOM 206 CB GLN A 16 -5.035 0.792 -4.218 1.00 0.00 C ATOM 207 CG GLN A 16 -4.842 2.286 -4.384 1.00 0.00 C ATOM 208 CD GLN A 16 -4.618 2.690 -5.828 1.00 0.00 C ATOM 209 OE1 GLN A 16 -5.210 3.655 -6.313 1.00 0.00 O ATOM 210 NE2 GLN A 16 -3.761 1.953 -6.526 1.00 0.00 N ATOM 0 H GLN A 16 -4.860 -1.638 -3.888 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.103 0.425 -3.324 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.827 0.299 -5.168 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.080 0.593 -3.978 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.718 2.807 -3.997 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.990 2.607 -3.785 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.292 1.162 -6.085 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.572 2.178 -7.503 1.00 0.00 H new ATOM 219 N TYR A 17 -5.461 0.145 -1.110 1.00 0.00 N ATOM 220 CA TYR A 17 -5.896 0.650 0.177 1.00 0.00 C ATOM 221 C TYR A 17 -4.872 0.402 1.265 1.00 0.00 C ATOM 222 O TYR A 17 -4.938 1.023 2.326 1.00 0.00 O ATOM 223 CB TYR A 17 -7.257 0.082 0.574 1.00 0.00 C ATOM 224 CG TYR A 17 -7.400 -1.419 0.418 1.00 0.00 C ATOM 225 CD1 TYR A 17 -6.976 -2.294 1.417 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.016 -1.952 -0.706 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.165 -3.663 1.301 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.201 -3.317 -0.838 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.779 -4.169 0.171 1.00 0.00 C ATOM 230 OH TYR A 17 -7.972 -5.527 0.048 1.00 0.00 O ATOM 0 H TYR A 17 -5.948 -0.691 -1.432 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.000 1.729 0.067 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.453 0.343 1.614 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.025 0.569 -0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.491 -1.899 2.297 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.356 -1.291 -1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.836 -4.327 2.086 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.672 -3.717 -1.724 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.418 -5.718 -0.804 1.00 0.00 H new ATOM 240 N CYS A 18 -3.921 -0.484 1.022 1.00 0.00 N ATOM 241 CA CYS A 18 -2.909 -0.745 2.029 1.00 0.00 C ATOM 242 C CYS A 18 -1.661 0.102 1.803 1.00 0.00 C ATOM 243 O CYS A 18 -0.846 0.268 2.710 1.00 0.00 O ATOM 244 CB CYS A 18 -2.545 -2.213 2.043 1.00 0.00 C ATOM 245 SG CYS A 18 -3.909 -3.306 2.552 1.00 0.00 S ATOM 0 H CYS A 18 -3.829 -1.022 0.160 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.329 -0.471 2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.211 -2.504 1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.702 -2.362 2.718 1.00 0.00 H new ATOM 250 N CYS A 19 -1.509 0.640 0.596 1.00 0.00 N ATOM 251 CA CYS A 19 -0.346 1.466 0.288 1.00 0.00 C ATOM 252 C CYS A 19 -0.338 2.706 1.172 1.00 0.00 C ATOM 253 O CYS A 19 -1.327 3.438 1.221 1.00 0.00 O ATOM 254 CB CYS A 19 -0.314 1.880 -1.185 1.00 0.00 C ATOM 255 SG CYS A 19 1.111 2.918 -1.634 1.00 0.00 S ATOM 0 H CYS A 19 -2.166 0.521 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 19 0.543 0.867 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.305 0.982 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.231 2.420 -1.420 1.00 0.00 H new ATOM 260 N PRO A 20 0.764 2.968 1.898 1.00 0.00 N ATOM 261 CA PRO A 20 0.839 4.130 2.775 1.00 0.00 C ATOM 262 C PRO A 20 1.092 5.422 2.016 1.00 0.00 C ATOM 263 O PRO A 20 2.233 5.794 1.743 1.00 0.00 O ATOM 264 CB PRO A 20 2.004 3.804 3.692 1.00 0.00 C ATOM 265 CG PRO A 20 2.904 2.963 2.854 1.00 0.00 C ATOM 266 CD PRO A 20 2.004 2.170 1.938 1.00 0.00 C ATOM 0 HA PRO A 20 -0.099 4.302 3.303 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.508 4.709 4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.673 3.269 4.582 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.594 3.582 2.281 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.509 2.302 3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.441 2.057 0.946 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.823 1.166 2.323 1.00 0.00 H new ATOM 274 N ALA A 21 0.004 6.105 1.708 1.00 0.00 N ATOM 275 CA ALA A 21 0.049 7.377 1.008 1.00 0.00 C ATOM 276 C ALA A 21 -0.218 8.520 1.971 1.00 0.00 C ATOM 277 O ALA A 21 -1.310 8.638 2.528 1.00 0.00 O ATOM 278 CB ALA A 21 -0.970 7.404 -0.114 1.00 0.00 C ATOM 0 H ALA A 21 -0.939 5.792 1.937 1.00 0.00 H new ATOM 0 HA ALA A 21 1.045 7.496 0.582 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.921 8.365 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.753 6.604 -0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.969 7.263 0.298 1.00 0.00 H new