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 -111:sc= 0.133 USER MOD Single : A 13 MET CE :methyl -176:sc=-0.00323 (180deg=-0.0151) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.384! C(o=-0.38!,f=-1.3!) USER MOD Single : A 23 LYS NZ :NH3+ -139:sc= 1.49 (180deg=1.18) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.639 3.986 3.550 1.00 0.00 N ATOM 27 CA GLU A 3 6.717 4.095 2.101 1.00 0.00 C ATOM 28 C GLU A 3 7.055 2.740 1.465 1.00 0.00 C ATOM 29 O GLU A 3 8.164 2.226 1.631 1.00 0.00 O ATOM 30 CB GLU A 3 7.783 5.147 1.748 1.00 0.00 C ATOM 31 CG GLU A 3 7.495 6.570 2.263 1.00 0.00 C ATOM 32 CD GLU A 3 7.706 6.800 3.773 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.180 5.885 4.493 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.312 7.882 4.259 1.00 0.00 O ATOM 0 HA GLU A 3 5.750 4.404 1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.741 4.819 2.150 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.889 5.185 0.664 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.131 7.268 1.718 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.463 6.821 2.019 1.00 0.00 H new ATOM 41 N CYS A 4 6.101 2.145 0.746 1.00 0.00 N ATOM 42 CA CYS A 4 6.162 0.753 0.328 1.00 0.00 C ATOM 43 C CYS A 4 7.393 0.403 -0.496 1.00 0.00 C ATOM 44 O CYS A 4 8.161 1.262 -0.938 1.00 0.00 O ATOM 45 CB CYS A 4 4.879 0.388 -0.424 1.00 0.00 C ATOM 46 SG CYS A 4 4.608 1.161 -2.034 1.00 0.00 S ATOM 0 H CYS A 4 5.257 2.626 0.437 1.00 0.00 H new ATOM 0 HA CYS A 4 6.249 0.157 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.867 -0.693 -0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.032 0.637 0.215 1.00 0.00 H new ATOM 51 N VAL A 5 7.567 -0.887 -0.780 1.00 0.00 N ATOM 52 CA VAL A 5 8.763 -1.432 -1.424 1.00 0.00 C ATOM 53 C VAL A 5 8.683 -1.246 -2.939 1.00 0.00 C ATOM 54 O VAL A 5 8.886 -2.171 -3.723 1.00 0.00 O ATOM 55 CB VAL A 5 8.975 -2.897 -0.999 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.380 -3.394 -1.358 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.834 -3.060 0.521 1.00 0.00 C ATOM 0 H VAL A 5 6.867 -1.597 -0.565 1.00 0.00 H new ATOM 0 HA VAL A 5 9.644 -0.882 -1.093 1.00 0.00 H new ATOM 0 HB VAL A 5 8.216 -3.472 -1.529 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.491 -4.431 -1.042 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.526 -3.325 -2.436 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.124 -2.779 -0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.989 -4.105 0.791 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.577 -2.441 1.024 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.836 -2.750 0.829 1.00 0.00 H new ATOM 67 N ARG A 6 8.341 -0.017 -3.341 1.00 0.00 N ATOM 68 CA ARG A 6 8.240 0.490 -4.704 1.00 0.00 C ATOM 69 C ARG A 6 7.175 -0.285 -5.480 1.00 0.00 C ATOM 70 O ARG A 6 7.390 -0.780 -6.590 1.00 0.00 O ATOM 71 CB ARG A 6 9.637 0.560 -5.338 1.00 0.00 C ATOM 72 CG ARG A 6 10.543 1.593 -4.633 1.00 0.00 C ATOM 73 CD ARG A 6 11.224 1.137 -3.325 1.00 0.00 C ATOM 74 NE ARG A 6 10.582 1.652 -2.092 1.00 0.00 N ATOM 75 CZ ARG A 6 11.158 2.022 -0.953 1.00 0.00 C ATOM 76 NH1 ARG A 6 12.461 2.138 -0.839 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.428 2.274 0.109 1.00 0.00 N ATOM 0 H ARG A 6 8.109 0.706 -2.659 1.00 0.00 H new ATOM 0 HA ARG A 6 7.881 1.519 -4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.105 -0.423 -5.292 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.544 0.820 -6.392 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.321 1.898 -5.333 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.945 2.478 -4.415 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.227 0.048 -3.291 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.265 1.458 -3.340 1.00 0.00 H new ATOM 0 HE ARG A 6 9.566 1.733 -2.122 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.062 1.942 -1.639 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.872 2.424 0.050 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.413 2.186 0.063 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.876 2.558 0.980 1.00 0.00 H new ATOM 91 N GLY A 7 6.025 -0.424 -4.819 1.00 0.00 N ATOM 92 CA GLY A 7 4.801 -1.031 -5.341 1.00 0.00 C ATOM 93 C GLY A 7 4.421 -2.350 -4.663 1.00 0.00 C ATOM 94 O GLY A 7 3.420 -2.952 -5.036 1.00 0.00 O ATOM 0 H GLY A 7 5.917 -0.100 -3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.979 -0.325 -5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.922 -1.206 -6.410 1.00 0.00 H new ATOM 98 N ARG A 8 5.209 -2.823 -3.689 1.00 0.00 N ATOM 99 CA ARG A 8 5.027 -4.101 -3.006 1.00 0.00 C ATOM 100 C ARG A 8 5.216 -3.895 -1.503 1.00 0.00 C ATOM 101 O ARG A 8 5.721 -2.851 -1.094 1.00 0.00 O ATOM 102 CB ARG A 8 6.081 -5.063 -3.562 1.00 0.00 C ATOM 103 CG ARG A 8 5.713 -5.548 -4.975 1.00 0.00 C ATOM 104 CD ARG A 8 6.928 -6.041 -5.774 1.00 0.00 C ATOM 105 NE ARG A 8 7.992 -5.024 -5.872 1.00 0.00 N ATOM 106 CZ ARG A 8 7.915 -3.818 -6.416 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.890 -3.401 -7.119 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.870 -2.952 -6.221 1.00 0.00 N ATOM 0 H ARG A 8 6.018 -2.305 -3.346 1.00 0.00 H new ATOM 0 HA ARG A 8 4.029 -4.508 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.051 -4.566 -3.588 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.180 -5.920 -2.896 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.984 -6.354 -4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.233 -4.735 -5.519 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.330 -6.937 -5.302 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.608 -6.325 -6.777 1.00 0.00 H new ATOM 0 HE ARG A 8 8.895 -5.280 -5.473 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.092 -4.018 -7.273 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.890 -2.460 -7.512 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.677 -3.203 -5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.810 -2.024 -6.640 1.00 0.00 H new ATOM 122 N CYS A 9 4.846 -4.878 -0.686 1.00 0.00 N ATOM 123 CA CYS A 9 4.926 -4.799 0.760 1.00 0.00 C ATOM 124 C CYS A 9 5.300 -6.164 1.342 1.00 0.00 C ATOM 125 O CYS A 9 5.105 -7.177 0.672 1.00 0.00 O ATOM 126 CB CYS A 9 3.537 -4.395 1.250 1.00 0.00 C ATOM 127 SG CYS A 9 3.108 -2.678 0.881 1.00 0.00 S ATOM 0 H CYS A 9 4.476 -5.767 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 9 5.684 -4.081 1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.796 -5.052 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.482 -4.551 2.327 1.00 0.00 H new ATOM 132 N PRO A 10 5.790 -6.210 2.589 1.00 0.00 N ATOM 133 CA PRO A 10 5.913 -7.453 3.330 1.00 0.00 C ATOM 134 C PRO A 10 4.547 -7.899 3.852 1.00 0.00 C ATOM 135 O PRO A 10 3.620 -7.097 3.982 1.00 0.00 O ATOM 136 CB PRO A 10 6.864 -7.138 4.482 1.00 0.00 C ATOM 137 CG PRO A 10 6.587 -5.657 4.760 1.00 0.00 C ATOM 138 CD PRO A 10 6.239 -5.081 3.385 1.00 0.00 C ATOM 0 HA PRO A 10 6.289 -8.268 2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.660 -7.758 5.355 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.904 -7.309 4.205 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.766 -5.530 5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.457 -5.162 5.191 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.460 -4.323 3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.106 -4.601 2.930 1.00 0.00 H new ATOM 146 N SER A 11 4.449 -9.182 4.212 1.00 0.00 N ATOM 147 CA SER A 11 3.196 -9.822 4.612 1.00 0.00 C ATOM 148 C SER A 11 2.066 -9.621 3.597 1.00 0.00 C ATOM 149 O SER A 11 2.252 -9.123 2.490 1.00 0.00 O ATOM 150 CB SER A 11 2.817 -9.325 6.005 1.00 0.00 C ATOM 151 OG SER A 11 1.749 -10.101 6.517 1.00 0.00 O ATOM 0 H SER A 11 5.250 -9.813 4.234 1.00 0.00 H new ATOM 0 HA SER A 11 3.352 -10.900 4.640 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.678 -9.390 6.671 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.527 -8.275 5.960 1.00 0.00 H new ATOM 0 HG SER A 11 0.939 -9.551 6.565 1.00 0.00 H new ATOM 157 N GLY A 12 0.853 -10.001 3.979 1.00 0.00 N ATOM 158 CA GLY A 12 -0.351 -9.862 3.156 1.00 0.00 C ATOM 159 C GLY A 12 -0.806 -8.413 2.916 1.00 0.00 C ATOM 160 O GLY A 12 -1.997 -8.184 2.701 1.00 0.00 O ATOM 0 H GLY A 12 0.671 -10.424 4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.171 -10.336 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.165 -10.409 3.632 1.00 0.00 H new ATOM 164 N MET A 13 0.089 -7.423 2.998 1.00 0.00 N ATOM 165 CA MET A 13 -0.268 -6.008 2.894 1.00 0.00 C ATOM 166 C MET A 13 -0.246 -5.519 1.445 1.00 0.00 C ATOM 167 O MET A 13 0.226 -6.204 0.543 1.00 0.00 O ATOM 168 CB MET A 13 0.683 -5.168 3.751 1.00 0.00 C ATOM 169 CG MET A 13 0.526 -5.510 5.232 1.00 0.00 C ATOM 170 SD MET A 13 1.319 -4.328 6.351 1.00 0.00 S ATOM 171 CE MET A 13 3.058 -4.639 5.951 1.00 0.00 C ATOM 0 H MET A 13 1.086 -7.584 3.139 1.00 0.00 H new ATOM 0 HA MET A 13 -1.288 -5.893 3.261 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.712 -5.345 3.440 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.481 -4.108 3.595 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.536 -5.564 5.471 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.944 -6.501 5.412 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.694 -4.042 6.604 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.281 -5.696 6.095 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.247 -4.366 4.913 1.00 0.00 H new ATOM 181 N CYS A 14 -0.750 -4.306 1.228 1.00 0.00 N ATOM 182 CA CYS A 14 -0.852 -3.691 -0.086 1.00 0.00 C ATOM 183 C CYS A 14 -0.246 -2.282 -0.026 1.00 0.00 C ATOM 184 O CYS A 14 -0.129 -1.710 1.062 1.00 0.00 O ATOM 185 CB CYS A 14 -2.337 -3.639 -0.474 1.00 0.00 C ATOM 186 SG CYS A 14 -3.326 -5.103 -0.025 1.00 0.00 S ATOM 0 H CYS A 14 -1.105 -3.714 1.979 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.307 -4.265 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.785 -2.763 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.407 -3.494 -1.552 1.00 0.00 H new ATOM 191 N CYS A 15 0.106 -1.700 -1.178 1.00 0.00 N ATOM 192 CA CYS A 15 0.633 -0.339 -1.223 1.00 0.00 C ATOM 193 C CYS A 15 -0.444 0.666 -1.648 1.00 0.00 C ATOM 194 O CYS A 15 -1.053 0.521 -2.711 1.00 0.00 O ATOM 195 CB CYS A 15 1.865 -0.247 -2.128 1.00 0.00 C ATOM 196 SG CYS A 15 2.591 1.417 -2.068 1.00 0.00 S ATOM 0 H CYS A 15 0.034 -2.153 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 15 0.946 -0.078 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.606 -0.983 -1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.587 -0.490 -3.154 1.00 0.00 H new ATOM 201 N SER A 16 -0.654 1.700 -0.831 1.00 0.00 N ATOM 202 CA SER A 16 -1.541 2.810 -1.143 1.00 0.00 C ATOM 203 C SER A 16 -1.023 3.619 -2.317 1.00 0.00 C ATOM 204 O SER A 16 0.172 3.671 -2.599 1.00 0.00 O ATOM 205 CB SER A 16 -1.677 3.752 0.059 1.00 0.00 C ATOM 206 OG SER A 16 -0.536 4.577 0.220 1.00 0.00 O ATOM 0 H SER A 16 -0.203 1.786 0.080 1.00 0.00 H new ATOM 0 HA SER A 16 -2.509 2.378 -1.395 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.561 4.377 -0.069 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.830 3.165 0.964 1.00 0.00 H new ATOM 0 HG SER A 16 -0.663 5.163 0.995 1.00 0.00 H new ATOM 212 N GLN A 17 -1.919 4.368 -2.952 1.00 0.00 N ATOM 213 CA GLN A 17 -1.540 5.234 -4.056 1.00 0.00 C ATOM 214 C GLN A 17 -1.053 6.598 -3.540 1.00 0.00 C ATOM 215 O GLN A 17 -0.694 7.463 -4.329 1.00 0.00 O ATOM 216 CB GLN A 17 -2.691 5.268 -5.068 1.00 0.00 C ATOM 217 CG GLN A 17 -2.720 3.971 -5.908 1.00 0.00 C ATOM 218 CD GLN A 17 -2.749 2.696 -5.060 1.00 0.00 C ATOM 219 OE1 GLN A 17 -3.749 2.379 -4.425 1.00 0.00 O ATOM 220 NE2 GLN A 17 -1.647 1.979 -4.954 1.00 0.00 N ATOM 0 H GLN A 17 -2.912 4.391 -2.719 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.677 4.845 -4.596 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.639 5.389 -4.544 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.578 6.130 -5.725 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.596 3.987 -6.557 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.844 3.947 -6.556 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.815 2.242 -5.482 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.627 1.162 -4.344 1.00 0.00 H new ATOM 276 N CYS A 21 2.685 1.217 2.773 1.00 0.00 N ATOM 277 CA CYS A 21 2.176 -0.141 2.993 1.00 0.00 C ATOM 278 C CYS A 21 1.082 -0.196 4.059 1.00 0.00 C ATOM 279 O CYS A 21 1.227 0.396 5.125 1.00 0.00 O ATOM 280 CB CYS A 21 3.320 -1.067 3.424 1.00 0.00 C ATOM 281 SG CYS A 21 4.374 -1.612 2.067 1.00 0.00 S ATOM 0 HA CYS A 21 1.745 -0.468 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.934 -0.550 4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.898 -1.943 3.917 1.00 0.00 H new ATOM 286 N GLY A 22 0.035 -0.995 3.829 1.00 0.00 N ATOM 287 CA GLY A 22 -0.858 -1.400 4.907 1.00 0.00 C ATOM 288 C GLY A 22 -1.856 -2.458 4.445 1.00 0.00 C ATOM 289 O GLY A 22 -1.931 -2.777 3.260 1.00 0.00 O ATOM 0 H GLY A 22 -0.209 -1.369 2.912 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.271 -1.791 5.738 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.397 -0.529 5.280 1.00 0.00 H new ATOM 293 N LYS A 23 -2.639 -3.014 5.376 1.00 0.00 N ATOM 294 CA LYS A 23 -3.665 -4.014 5.043 1.00 0.00 C ATOM 295 C LYS A 23 -5.043 -3.416 4.765 1.00 0.00 C ATOM 296 O LYS A 23 -5.916 -4.079 4.214 1.00 0.00 O ATOM 297 CB LYS A 23 -3.713 -5.074 6.156 1.00 0.00 C ATOM 298 CG LYS A 23 -4.664 -6.263 5.928 1.00 0.00 C ATOM 299 CD LYS A 23 -4.313 -7.128 4.711 1.00 0.00 C ATOM 300 CE LYS A 23 -4.926 -6.609 3.403 1.00 0.00 C ATOM 301 NZ LYS A 23 -4.588 -7.489 2.261 1.00 0.00 N ATOM 0 H LYS A 23 -2.583 -2.789 6.369 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.376 -4.482 4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.706 -5.465 6.299 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.999 -4.581 7.085 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.661 -6.891 6.819 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.679 -5.884 5.809 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.229 -7.171 4.605 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.657 -8.147 4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.009 -6.546 3.507 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.565 -5.600 3.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.362 -6.907 1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.765 -8.076 2.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.399 -8.103 2.044 1.00 0.00 H new ATOM 315 N GLY A 24 -5.220 -2.152 5.120 1.00 0.00 N ATOM 316 CA GLY A 24 -6.520 -1.488 5.092 1.00 0.00 C ATOM 317 C GLY A 24 -6.969 -1.106 3.680 1.00 0.00 C ATOM 318 O GLY A 24 -6.149 -0.941 2.771 1.00 0.00 O ATOM 0 H GLY A 24 -4.460 -1.551 5.439 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.266 -2.145 5.539 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.476 -0.590 5.708 1.00 0.00 H new ATOM 322 N PRO A 25 -8.278 -0.872 3.495 1.00 0.00 N ATOM 323 CA PRO A 25 -8.858 -0.597 2.190 1.00 0.00 C ATOM 324 C PRO A 25 -8.231 0.631 1.537 1.00 0.00 C ATOM 325 O PRO A 25 -7.971 0.602 0.340 1.00 0.00 O ATOM 326 CB PRO A 25 -10.364 -0.437 2.431 1.00 0.00 C ATOM 327 CG PRO A 25 -10.465 -0.083 3.915 1.00 0.00 C ATOM 328 CD PRO A 25 -9.296 -0.852 4.528 1.00 0.00 C ATOM 0 HA PRO A 25 -8.664 -1.406 1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.788 0.347 1.804 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.905 -1.355 2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.375 0.990 4.082 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.420 -0.392 4.340 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.932 -0.363 5.432 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.592 -1.862 4.810 1.00 0.00 H new ATOM 336 N LYS A 26 -7.886 1.668 2.318 1.00 0.00 N ATOM 337 CA LYS A 26 -7.179 2.854 1.828 1.00 0.00 C ATOM 338 C LYS A 26 -5.857 2.506 1.145 1.00 0.00 C ATOM 339 O LYS A 26 -5.476 3.164 0.173 1.00 0.00 O ATOM 340 CB LYS A 26 -6.945 3.828 2.984 1.00 0.00 C ATOM 341 CG LYS A 26 -8.260 4.244 3.660 1.00 0.00 C ATOM 342 CD LYS A 26 -8.175 5.649 4.274 1.00 0.00 C ATOM 343 CE LYS A 26 -8.375 6.716 3.189 1.00 0.00 C ATOM 344 NZ LYS A 26 -8.301 8.087 3.744 1.00 0.00 N ATOM 0 H LYS A 26 -8.094 1.703 3.316 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.808 3.324 1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.289 3.365 3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.432 4.715 2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.068 4.217 2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.511 3.523 4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.933 5.761 5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.206 5.786 4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.616 6.595 2.417 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.343 6.570 2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.441 8.779 2.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.042 8.211 4.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.368 8.236 4.179 1.00 0.00 H new ATOM 358 N TYR A 27 -5.189 1.453 1.620 1.00 0.00 N ATOM 359 CA TYR A 27 -3.967 0.950 1.013 1.00 0.00 C ATOM 360 C TYR A 27 -4.304 0.058 -0.168 1.00 0.00 C ATOM 361 O TYR A 27 -3.805 0.256 -1.272 1.00 0.00 O ATOM 362 CB TYR A 27 -3.138 0.161 2.034 1.00 0.00 C ATOM 363 CG TYR A 27 -2.747 0.954 3.261 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.551 1.683 3.254 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.577 0.982 4.398 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.149 2.401 4.392 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.200 1.748 5.520 1.00 0.00 C ATOM 368 CZ TYR A 27 -1.989 2.457 5.512 1.00 0.00 C ATOM 369 OH TYR A 27 -1.703 3.321 6.521 1.00 0.00 O ATOM 0 H TYR A 27 -5.487 0.926 2.441 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.379 1.801 0.670 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.706 -0.715 2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.233 -0.203 1.547 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.934 1.693 2.368 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.499 0.419 4.411 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.196 2.908 4.404 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.844 1.789 6.386 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.381 3.240 7.224 1.00 0.00 H new ATOM 379 N CYS A 28 -5.164 -0.932 0.057 1.00 0.00 N ATOM 380 CA CYS A 28 -5.323 -2.037 -0.861 1.00 0.00 C ATOM 381 C CYS A 28 -6.282 -1.692 -2.004 1.00 0.00 C ATOM 382 O CYS A 28 -7.363 -2.256 -2.144 1.00 0.00 O ATOM 383 CB CYS A 28 -5.722 -3.261 -0.042 1.00 0.00 C ATOM 384 SG CYS A 28 -5.181 -4.798 -0.826 1.00 0.00 S ATOM 0 H CYS A 28 -5.764 -0.983 0.880 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.387 -2.263 -1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.287 -3.189 0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.805 -3.278 0.083 1.00 0.00 H new