USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 153 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 11 SER OG : rot 46:sc= 0.954 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.921 K(o=0.92,f=-0.1) USER MOD Single : A 23 LYS NZ :NH3+ 171:sc= 1.18 (180deg=1.14) USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= 0.836 (180deg=0.245) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.393 3.617 3.656 1.00 0.00 N ATOM 27 CA GLU A 3 6.413 3.847 2.218 1.00 0.00 C ATOM 28 C GLU A 3 6.610 2.493 1.510 1.00 0.00 C ATOM 29 O GLU A 3 7.236 1.583 2.065 1.00 0.00 O ATOM 30 CB GLU A 3 7.503 4.874 1.866 1.00 0.00 C ATOM 31 CG GLU A 3 8.924 4.326 1.646 1.00 0.00 C ATOM 32 CD GLU A 3 9.511 3.532 2.821 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.010 3.649 3.964 1.00 0.00 O ATOM 34 OE2 GLU A 3 10.470 2.744 2.599 1.00 0.00 O ATOM 0 HA GLU A 3 5.469 4.271 1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.197 5.398 0.961 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.544 5.614 2.665 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.916 3.685 0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.588 5.162 1.426 1.00 0.00 H new ATOM 41 N CYS A 4 6.073 2.316 0.304 1.00 0.00 N ATOM 42 CA CYS A 4 6.011 0.976 -0.274 1.00 0.00 C ATOM 43 C CYS A 4 7.386 0.460 -0.704 1.00 0.00 C ATOM 44 O CYS A 4 8.272 1.210 -1.131 1.00 0.00 O ATOM 45 CB CYS A 4 5.046 0.937 -1.461 1.00 0.00 C ATOM 46 SG CYS A 4 3.424 1.656 -1.127 1.00 0.00 S ATOM 0 H CYS A 4 5.685 3.059 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 4 5.642 0.317 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.499 1.466 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.914 -0.099 -1.772 1.00 0.00 H new ATOM 51 N VAL A 5 7.539 -0.860 -0.731 1.00 0.00 N ATOM 52 CA VAL A 5 8.732 -1.558 -1.199 1.00 0.00 C ATOM 53 C VAL A 5 8.660 -1.622 -2.717 1.00 0.00 C ATOM 54 O VAL A 5 8.481 -2.684 -3.305 1.00 0.00 O ATOM 55 CB VAL A 5 8.852 -2.947 -0.548 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.181 -3.619 -0.908 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.825 -2.820 0.978 1.00 0.00 C ATOM 0 H VAL A 5 6.808 -1.497 -0.416 1.00 0.00 H new ATOM 0 HA VAL A 5 9.635 -1.022 -0.907 1.00 0.00 H new ATOM 0 HB VAL A 5 8.015 -3.540 -0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.234 -4.598 -0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.248 -3.737 -1.990 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.008 -3.001 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.911 -3.810 1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.659 -2.199 1.306 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.886 -2.361 1.288 1.00 0.00 H new ATOM 67 N ARG A 6 8.688 -0.436 -3.336 1.00 0.00 N ATOM 68 CA ARG A 6 8.864 -0.178 -4.764 1.00 0.00 C ATOM 69 C ARG A 6 7.949 -1.052 -5.623 1.00 0.00 C ATOM 70 O ARG A 6 8.310 -1.515 -6.697 1.00 0.00 O ATOM 71 CB ARG A 6 10.355 -0.276 -5.122 1.00 0.00 C ATOM 72 CG ARG A 6 11.224 0.782 -4.409 1.00 0.00 C ATOM 73 CD ARG A 6 11.730 0.409 -3.001 1.00 0.00 C ATOM 74 NE ARG A 6 10.966 1.041 -1.904 1.00 0.00 N ATOM 75 CZ ARG A 6 11.398 1.354 -0.687 1.00 0.00 C ATOM 76 NH1 ARG A 6 12.655 1.264 -0.329 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.529 1.757 0.201 1.00 0.00 N ATOM 0 H ARG A 6 8.580 0.431 -2.810 1.00 0.00 H new ATOM 0 HA ARG A 6 8.548 0.840 -4.993 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.719 -1.270 -4.863 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.471 -0.165 -6.200 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.088 0.997 -5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.648 1.704 -4.333 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.686 -0.674 -2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.778 0.697 -2.914 1.00 0.00 H new ATOM 0 HE ARG A 6 9.991 1.263 -2.106 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.354 0.941 -0.998 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.935 1.517 0.619 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.542 1.826 -0.046 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.838 2.003 1.142 1.00 0.00 H new ATOM 91 N GLY A 7 6.743 -1.244 -5.093 1.00 0.00 N ATOM 92 CA GLY A 7 5.680 -2.057 -5.682 1.00 0.00 C ATOM 93 C GLY A 7 5.053 -3.076 -4.722 1.00 0.00 C ATOM 94 O GLY A 7 3.979 -3.594 -5.018 1.00 0.00 O ATOM 0 H GLY A 7 6.468 -0.821 -4.206 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.897 -1.396 -6.052 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.082 -2.589 -6.544 1.00 0.00 H new ATOM 98 N ARG A 8 5.663 -3.356 -3.561 1.00 0.00 N ATOM 99 CA ARG A 8 5.097 -4.289 -2.580 1.00 0.00 C ATOM 100 C ARG A 8 5.088 -3.681 -1.185 1.00 0.00 C ATOM 101 O ARG A 8 5.439 -2.526 -0.987 1.00 0.00 O ATOM 102 CB ARG A 8 5.893 -5.613 -2.614 1.00 0.00 C ATOM 103 CG ARG A 8 5.212 -6.735 -3.409 1.00 0.00 C ATOM 104 CD ARG A 8 3.749 -7.030 -3.034 1.00 0.00 C ATOM 105 NE ARG A 8 3.507 -7.187 -1.582 1.00 0.00 N ATOM 106 CZ ARG A 8 2.316 -7.091 -1.000 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.226 -6.800 -1.666 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.172 -7.248 0.290 1.00 0.00 N ATOM 0 H ARG A 8 6.553 -2.946 -3.279 1.00 0.00 H new ATOM 0 HA ARG A 8 4.059 -4.496 -2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.876 -5.422 -3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.054 -5.954 -1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.251 -6.479 -4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.792 -7.649 -3.280 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.121 -6.222 -3.409 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.433 -7.941 -3.543 1.00 0.00 H new ATOM 0 HE ARG A 8 4.311 -7.383 -0.986 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.271 -6.637 -2.672 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.332 -6.737 -1.179 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.984 -7.449 0.873 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.247 -7.169 0.713 1.00 0.00 H new ATOM 122 N CYS A 9 4.695 -4.492 -0.214 1.00 0.00 N ATOM 123 CA CYS A 9 5.102 -4.416 1.173 1.00 0.00 C ATOM 124 C CYS A 9 4.987 -5.842 1.738 1.00 0.00 C ATOM 125 O CYS A 9 4.688 -6.760 0.963 1.00 0.00 O ATOM 126 CB CYS A 9 4.235 -3.377 1.878 1.00 0.00 C ATOM 127 SG CYS A 9 5.156 -1.874 2.298 1.00 0.00 S ATOM 0 H CYS A 9 4.048 -5.261 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 9 6.130 -4.084 1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.393 -3.116 1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.820 -3.811 2.788 1.00 0.00 H new ATOM 132 N PRO A 10 5.240 -6.055 3.038 1.00 0.00 N ATOM 133 CA PRO A 10 5.178 -7.368 3.673 1.00 0.00 C ATOM 134 C PRO A 10 3.875 -8.166 3.482 1.00 0.00 C ATOM 135 O PRO A 10 2.901 -7.724 2.862 1.00 0.00 O ATOM 136 CB PRO A 10 5.463 -7.102 5.154 1.00 0.00 C ATOM 137 CG PRO A 10 6.406 -5.903 5.102 1.00 0.00 C ATOM 138 CD PRO A 10 5.835 -5.086 3.945 1.00 0.00 C ATOM 0 HA PRO A 10 5.906 -8.022 3.192 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.552 -6.877 5.708 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.927 -7.961 5.638 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.401 -5.342 6.036 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.437 -6.205 4.916 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.091 -4.372 4.299 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.617 -4.512 3.447 1.00 0.00 H new ATOM 146 N SER A 11 3.892 -9.378 4.041 1.00 0.00 N ATOM 147 CA SER A 11 2.824 -10.375 4.023 1.00 0.00 C ATOM 148 C SER A 11 1.452 -9.774 4.321 1.00 0.00 C ATOM 149 O SER A 11 1.203 -9.357 5.451 1.00 0.00 O ATOM 150 CB SER A 11 3.131 -11.428 5.090 1.00 0.00 C ATOM 151 OG SER A 11 3.283 -10.772 6.331 1.00 0.00 O ATOM 0 H SER A 11 4.710 -9.710 4.553 1.00 0.00 H new ATOM 0 HA SER A 11 2.787 -10.804 3.022 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.325 -12.160 5.144 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.040 -11.973 4.835 1.00 0.00 H new ATOM 0 HG SER A 11 2.557 -10.124 6.450 1.00 0.00 H new ATOM 157 N GLY A 12 0.561 -9.755 3.329 1.00 0.00 N ATOM 158 CA GLY A 12 -0.816 -9.312 3.524 1.00 0.00 C ATOM 159 C GLY A 12 -1.010 -7.801 3.397 1.00 0.00 C ATOM 160 O GLY A 12 -2.130 -7.324 3.565 1.00 0.00 O ATOM 0 H GLY A 12 0.773 -10.045 2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.454 -9.812 2.795 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.152 -9.629 4.511 1.00 0.00 H new ATOM 164 N MET A 13 0.041 -7.028 3.096 1.00 0.00 N ATOM 165 CA MET A 13 -0.144 -5.600 2.846 1.00 0.00 C ATOM 166 C MET A 13 -0.473 -5.307 1.381 1.00 0.00 C ATOM 167 O MET A 13 -0.248 -6.138 0.498 1.00 0.00 O ATOM 168 CB MET A 13 1.099 -4.826 3.286 1.00 0.00 C ATOM 169 CG MET A 13 1.383 -5.068 4.768 1.00 0.00 C ATOM 170 SD MET A 13 2.603 -3.934 5.471 1.00 0.00 S ATOM 171 CE MET A 13 2.636 -4.552 7.173 1.00 0.00 C ATOM 0 H MET A 13 1.003 -7.359 3.022 1.00 0.00 H new ATOM 0 HA MET A 13 -1.000 -5.270 3.435 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.957 -5.136 2.690 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.954 -3.761 3.107 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.451 -4.977 5.327 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.734 -6.092 4.899 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.342 -3.965 7.760 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.641 -4.466 7.611 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.944 -5.598 7.175 1.00 0.00 H new ATOM 181 N CYS A 14 -0.911 -4.080 1.116 1.00 0.00 N ATOM 182 CA CYS A 14 -0.933 -3.481 -0.211 1.00 0.00 C ATOM 183 C CYS A 14 -0.240 -2.120 -0.147 1.00 0.00 C ATOM 184 O CYS A 14 -0.075 -1.565 0.940 1.00 0.00 O ATOM 185 CB CYS A 14 -2.378 -3.284 -0.675 1.00 0.00 C ATOM 186 SG CYS A 14 -3.432 -4.756 -0.661 1.00 0.00 S ATOM 0 H CYS A 14 -1.270 -3.459 1.841 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.419 -4.137 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.840 -2.526 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.360 -2.885 -1.689 1.00 0.00 H new ATOM 191 N CYS A 15 0.105 -1.568 -1.310 1.00 0.00 N ATOM 192 CA CYS A 15 0.537 -0.182 -1.455 1.00 0.00 C ATOM 193 C CYS A 15 -0.688 0.711 -1.711 1.00 0.00 C ATOM 194 O CYS A 15 -1.750 0.195 -2.055 1.00 0.00 O ATOM 195 CB CYS A 15 1.532 -0.133 -2.623 1.00 0.00 C ATOM 196 SG CYS A 15 2.384 1.446 -2.856 1.00 0.00 S ATOM 0 H CYS A 15 0.091 -2.082 -2.191 1.00 0.00 H new ATOM 0 HA CYS A 15 1.022 0.186 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.281 -0.911 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.999 -0.377 -3.542 1.00 0.00 H new ATOM 201 N SER A 16 -0.555 2.032 -1.562 1.00 0.00 N ATOM 202 CA SER A 16 -1.637 2.987 -1.795 1.00 0.00 C ATOM 203 C SER A 16 -1.249 4.094 -2.769 1.00 0.00 C ATOM 204 O SER A 16 -0.079 4.321 -3.078 1.00 0.00 O ATOM 205 CB SER A 16 -2.040 3.642 -0.470 1.00 0.00 C ATOM 206 OG SER A 16 -1.228 4.775 -0.196 1.00 0.00 O ATOM 0 H SER A 16 0.319 2.472 -1.273 1.00 0.00 H new ATOM 0 HA SER A 16 -2.462 2.423 -2.230 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.087 3.942 -0.512 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.948 2.919 0.340 1.00 0.00 H new ATOM 0 HG SER A 16 -1.504 5.178 0.654 1.00 0.00 H new ATOM 212 N GLN A 17 -2.256 4.885 -3.140 1.00 0.00 N ATOM 213 CA GLN A 17 -2.141 6.139 -3.863 1.00 0.00 C ATOM 214 C GLN A 17 -1.204 7.168 -3.204 1.00 0.00 C ATOM 215 O GLN A 17 -0.863 8.163 -3.840 1.00 0.00 O ATOM 216 CB GLN A 17 -3.576 6.666 -3.969 1.00 0.00 C ATOM 217 CG GLN A 17 -3.751 7.835 -4.934 1.00 0.00 C ATOM 218 CD GLN A 17 -3.986 9.155 -4.209 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.114 9.520 -3.898 1.00 0.00 O ATOM 220 NE2 GLN A 17 -2.940 9.887 -3.887 1.00 0.00 N ATOM 0 H GLN A 17 -3.226 4.649 -2.929 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.679 5.970 -4.836 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.227 5.850 -4.284 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.910 6.976 -2.979 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -2.864 7.921 -5.561 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.592 7.633 -5.597 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.003 9.580 -4.148 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.067 10.761 -3.377 1.00 0.00 H new ATOM 276 N CYS A 21 1.977 1.962 2.482 1.00 0.00 N ATOM 277 CA CYS A 21 1.469 0.594 2.451 1.00 0.00 C ATOM 278 C CYS A 21 0.866 0.120 3.775 1.00 0.00 C ATOM 279 O CYS A 21 1.155 0.657 4.842 1.00 0.00 O ATOM 280 CB CYS A 21 2.607 -0.330 2.014 1.00 0.00 C ATOM 281 SG CYS A 21 3.807 -0.743 3.303 1.00 0.00 S ATOM 0 HA CYS A 21 0.643 0.566 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.175 -1.255 1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.136 0.140 1.185 1.00 0.00 H new ATOM 286 N GLY A 22 0.045 -0.931 3.701 1.00 0.00 N ATOM 287 CA GLY A 22 -0.553 -1.538 4.885 1.00 0.00 C ATOM 288 C GLY A 22 -1.578 -2.618 4.542 1.00 0.00 C ATOM 289 O GLY A 22 -1.940 -2.814 3.381 1.00 0.00 O ATOM 0 H GLY A 22 -0.220 -1.380 2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.234 -1.973 5.502 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.034 -0.763 5.482 1.00 0.00 H new ATOM 293 N LYS A 23 -2.049 -3.342 5.561 1.00 0.00 N ATOM 294 CA LYS A 23 -2.897 -4.531 5.409 1.00 0.00 C ATOM 295 C LYS A 23 -4.396 -4.228 5.375 1.00 0.00 C ATOM 296 O LYS A 23 -5.155 -4.804 6.156 1.00 0.00 O ATOM 297 CB LYS A 23 -2.529 -5.597 6.451 1.00 0.00 C ATOM 298 CG LYS A 23 -2.595 -5.025 7.867 1.00 0.00 C ATOM 299 CD LYS A 23 -2.814 -6.107 8.935 1.00 0.00 C ATOM 300 CE LYS A 23 -4.292 -6.281 9.313 1.00 0.00 C ATOM 301 NZ LYS A 23 -5.136 -6.696 8.167 1.00 0.00 N ATOM 0 H LYS A 23 -1.848 -3.115 6.535 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.685 -4.939 4.421 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.209 -6.444 6.365 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.525 -5.973 6.253 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.670 -4.491 8.082 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.404 -4.297 7.923 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.423 -7.056 8.569 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.243 -5.850 9.828 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.374 -7.024 10.106 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.672 -5.342 9.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.086 -6.945 8.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.206 -5.913 7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.708 -7.522 7.702 1.00 0.00 H new ATOM 315 N GLY A 24 -4.843 -3.367 4.460 1.00 0.00 N ATOM 316 CA GLY A 24 -6.283 -3.214 4.249 1.00 0.00 C ATOM 317 C GLY A 24 -6.684 -2.156 3.218 1.00 0.00 C ATOM 318 O GLY A 24 -5.840 -1.402 2.722 1.00 0.00 O ATOM 0 H GLY A 24 -4.251 -2.782 3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.692 -4.175 3.937 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.749 -2.964 5.202 1.00 0.00 H new ATOM 322 N PRO A 25 -7.992 -2.069 2.912 1.00 0.00 N ATOM 323 CA PRO A 25 -8.559 -1.189 1.893 1.00 0.00 C ATOM 324 C PRO A 25 -8.131 0.274 2.001 1.00 0.00 C ATOM 325 O PRO A 25 -7.990 0.943 0.975 1.00 0.00 O ATOM 326 CB PRO A 25 -10.077 -1.327 2.036 1.00 0.00 C ATOM 327 CG PRO A 25 -10.238 -2.757 2.542 1.00 0.00 C ATOM 328 CD PRO A 25 -9.033 -2.923 3.466 1.00 0.00 C ATOM 0 HA PRO A 25 -8.191 -1.490 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.485 -0.601 2.739 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.589 -1.174 1.086 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.179 -2.895 3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.225 -3.479 1.726 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.279 -2.629 4.487 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -8.708 -3.963 3.503 1.00 0.00 H new ATOM 336 N LYS A 26 -7.839 0.761 3.219 1.00 0.00 N ATOM 337 CA LYS A 26 -7.293 2.100 3.429 1.00 0.00 C ATOM 338 C LYS A 26 -6.092 2.386 2.562 1.00 0.00 C ATOM 339 O LYS A 26 -5.928 3.540 2.171 1.00 0.00 O ATOM 340 CB LYS A 26 -6.813 2.285 4.868 1.00 0.00 C ATOM 341 CG LYS A 26 -7.963 2.624 5.820 1.00 0.00 C ATOM 342 CD LYS A 26 -8.662 3.947 5.453 1.00 0.00 C ATOM 343 CE LYS A 26 -7.684 5.112 5.220 1.00 0.00 C ATOM 344 NZ LYS A 26 -7.421 5.397 3.784 1.00 0.00 N ATOM 0 H LYS A 26 -7.977 0.233 4.081 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.113 2.774 3.181 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.321 1.373 5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.069 3.080 4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.693 1.815 5.805 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.580 2.689 6.838 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.257 3.797 4.552 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.354 4.217 6.251 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.084 6.010 5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.740 4.886 5.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.017 6.350 3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.750 4.697 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.312 5.343 3.250 1.00 0.00 H new ATOM 358 N TYR A 27 -5.295 1.350 2.324 1.00 0.00 N ATOM 359 CA TYR A 27 -4.148 1.350 1.445 1.00 0.00 C ATOM 360 C TYR A 27 -4.560 0.741 0.113 1.00 0.00 C ATOM 361 O TYR A 27 -4.470 1.392 -0.925 1.00 0.00 O ATOM 362 CB TYR A 27 -3.031 0.544 2.121 1.00 0.00 C ATOM 363 CG TYR A 27 -2.503 1.207 3.379 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.504 2.179 3.253 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.043 0.930 4.651 1.00 0.00 C ATOM 366 CE1 TYR A 27 -0.980 2.818 4.387 1.00 0.00 C ATOM 367 CE2 TYR A 27 -2.576 1.638 5.779 1.00 0.00 C ATOM 368 CZ TYR A 27 -1.541 2.579 5.645 1.00 0.00 C ATOM 369 OH TYR A 27 -1.169 3.366 6.692 1.00 0.00 O ATOM 0 H TYR A 27 -5.446 0.443 2.766 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.781 2.359 1.256 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.406 -0.449 2.370 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.211 0.408 1.416 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.133 2.440 2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.811 0.179 4.762 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.144 3.494 4.288 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.016 1.456 6.749 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.643 3.080 7.501 1.00 0.00 H new ATOM 379 N CYS A 28 -5.095 -0.481 0.162 1.00 0.00 N ATOM 380 CA CYS A 28 -5.256 -1.346 -0.993 1.00 0.00 C ATOM 381 C CYS A 28 -6.288 -0.826 -2.006 1.00 0.00 C ATOM 382 O CYS A 28 -6.243 -1.192 -3.175 1.00 0.00 O ATOM 383 CB CYS A 28 -5.622 -2.728 -0.448 1.00 0.00 C ATOM 384 SG CYS A 28 -5.150 -4.091 -1.536 1.00 0.00 S ATOM 0 H CYS A 28 -5.434 -0.899 1.028 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.328 -1.382 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.141 -2.865 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.698 -2.768 -0.278 1.00 0.00 H new