USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 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 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -75:sc= 1.16 USER MOD Single : A 17 GLN : amide:sc= 0.525 K(o=0.53,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= 2.05 (180deg=1.56) 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 6.237 2.532 2.862 1.00 0.00 N ATOM 27 CA GLU A 3 5.862 3.072 1.551 1.00 0.00 C ATOM 28 C GLU A 3 5.310 1.997 0.593 1.00 0.00 C ATOM 29 O GLU A 3 5.584 0.794 0.727 1.00 0.00 O ATOM 30 CB GLU A 3 7.045 3.821 0.903 1.00 0.00 C ATOM 31 CG GLU A 3 8.250 2.944 0.509 1.00 0.00 C ATOM 32 CD GLU A 3 9.264 3.724 -0.344 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.651 4.838 0.068 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.656 3.259 -1.442 1.00 0.00 O ATOM 0 HA GLU A 3 5.052 3.779 1.731 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.684 4.333 0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.388 4.590 1.595 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.740 2.573 1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.901 2.073 -0.046 1.00 0.00 H new ATOM 41 N CYS A 4 4.593 2.443 -0.443 1.00 0.00 N ATOM 42 CA CYS A 4 4.543 1.734 -1.716 1.00 0.00 C ATOM 43 C CYS A 4 5.950 1.770 -2.317 1.00 0.00 C ATOM 44 O CYS A 4 6.413 2.825 -2.743 1.00 0.00 O ATOM 45 CB CYS A 4 3.479 2.345 -2.637 1.00 0.00 C ATOM 46 SG CYS A 4 1.859 2.535 -1.849 1.00 0.00 S ATOM 0 H CYS A 4 4.037 3.298 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 4 4.245 0.694 -1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.824 3.321 -2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.372 1.717 -3.521 1.00 0.00 H new ATOM 51 N VAL A 5 6.636 0.623 -2.272 1.00 0.00 N ATOM 52 CA VAL A 5 8.061 0.399 -2.543 1.00 0.00 C ATOM 53 C VAL A 5 8.432 0.995 -3.895 1.00 0.00 C ATOM 54 O VAL A 5 8.167 0.392 -4.939 1.00 0.00 O ATOM 55 CB VAL A 5 8.414 -1.103 -2.464 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.932 -1.306 -2.575 1.00 0.00 C ATOM 57 CG2 VAL A 5 7.939 -1.735 -1.145 1.00 0.00 C ATOM 0 H VAL A 5 6.168 -0.248 -2.023 1.00 0.00 H new ATOM 0 HA VAL A 5 8.648 0.903 -1.776 1.00 0.00 H new ATOM 0 HB VAL A 5 7.903 -1.589 -3.295 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.162 -2.370 -2.517 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.283 -0.910 -3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.430 -0.782 -1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.207 -2.791 -1.130 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.416 -1.228 -0.306 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.857 -1.634 -1.062 1.00 0.00 H new ATOM 67 N ARG A 6 8.978 2.215 -3.870 1.00 0.00 N ATOM 68 CA ARG A 6 9.230 3.089 -5.024 1.00 0.00 C ATOM 69 C ARG A 6 8.062 3.088 -6.032 1.00 0.00 C ATOM 70 O ARG A 6 8.265 3.052 -7.243 1.00 0.00 O ATOM 71 CB ARG A 6 10.602 2.738 -5.628 1.00 0.00 C ATOM 72 CG ARG A 6 11.771 2.765 -4.619 1.00 0.00 C ATOM 73 CD ARG A 6 12.181 4.166 -4.138 1.00 0.00 C ATOM 74 NE ARG A 6 11.290 4.755 -3.111 1.00 0.00 N ATOM 75 CZ ARG A 6 11.139 6.053 -2.869 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.683 6.974 -3.632 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.444 6.477 -1.846 1.00 0.00 N ATOM 0 H ARG A 6 9.274 2.645 -2.994 1.00 0.00 H new ATOM 0 HA ARG A 6 9.277 4.127 -4.696 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.546 1.745 -6.073 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.819 3.437 -6.435 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.496 2.165 -3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.637 2.286 -5.076 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.193 4.115 -3.735 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.213 4.835 -4.998 1.00 0.00 H new ATOM 0 HE ARG A 6 10.745 4.108 -2.540 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.242 6.702 -4.440 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.546 7.961 -3.416 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.005 5.807 -1.215 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.341 7.478 -1.679 1.00 0.00 H new ATOM 91 N GLY A 7 6.831 3.080 -5.504 1.00 0.00 N ATOM 92 CA GLY A 7 5.561 3.081 -6.230 1.00 0.00 C ATOM 93 C GLY A 7 4.799 1.746 -6.239 1.00 0.00 C ATOM 94 O GLY A 7 3.676 1.718 -6.733 1.00 0.00 O ATOM 0 H GLY A 7 6.690 3.072 -4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.915 3.844 -5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.753 3.376 -7.262 1.00 0.00 H new ATOM 98 N ARG A 8 5.369 0.644 -5.721 1.00 0.00 N ATOM 99 CA ARG A 8 4.848 -0.720 -5.895 1.00 0.00 C ATOM 100 C ARG A 8 4.496 -1.425 -4.572 1.00 0.00 C ATOM 101 O ARG A 8 4.721 -0.902 -3.483 1.00 0.00 O ATOM 102 CB ARG A 8 5.866 -1.516 -6.736 1.00 0.00 C ATOM 103 CG ARG A 8 6.076 -0.932 -8.150 1.00 0.00 C ATOM 104 CD ARG A 8 7.331 -0.051 -8.287 1.00 0.00 C ATOM 105 NE ARG A 8 8.506 -0.835 -8.711 1.00 0.00 N ATOM 106 CZ ARG A 8 9.536 -1.263 -7.990 1.00 0.00 C ATOM 107 NH1 ARG A 8 9.664 -1.033 -6.704 1.00 0.00 N ATOM 108 NH2 ARG A 8 10.486 -1.959 -8.570 1.00 0.00 N ATOM 0 H ARG A 8 6.220 0.679 -5.160 1.00 0.00 H new ATOM 0 HA ARG A 8 3.894 -0.664 -6.419 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.822 -1.537 -6.213 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.527 -2.548 -6.823 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.142 -1.753 -8.864 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.200 -0.343 -8.422 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.142 0.741 -9.011 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.542 0.433 -7.333 1.00 0.00 H new ATOM 0 HE ARG A 8 8.531 -1.084 -9.700 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.950 -0.500 -6.208 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.478 -1.387 -6.201 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.430 -2.167 -9.567 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.281 -2.292 -8.024 1.00 0.00 H new ATOM 122 N CYS A 9 3.946 -2.636 -4.666 1.00 0.00 N ATOM 123 CA CYS A 9 3.619 -3.501 -3.531 1.00 0.00 C ATOM 124 C CYS A 9 4.014 -4.958 -3.825 1.00 0.00 C ATOM 125 O CYS A 9 4.014 -5.353 -4.992 1.00 0.00 O ATOM 126 CB CYS A 9 2.113 -3.406 -3.248 1.00 0.00 C ATOM 127 SG CYS A 9 1.593 -1.987 -2.255 1.00 0.00 S ATOM 0 H CYS A 9 3.708 -3.056 -5.564 1.00 0.00 H new ATOM 0 HA CYS A 9 4.179 -3.171 -2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.584 -3.374 -4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.799 -4.317 -2.739 1.00 0.00 H new ATOM 132 N PRO A 10 4.327 -5.770 -2.793 1.00 0.00 N ATOM 133 CA PRO A 10 4.567 -7.201 -2.956 1.00 0.00 C ATOM 134 C PRO A 10 3.263 -7.987 -3.155 1.00 0.00 C ATOM 135 O PRO A 10 2.162 -7.464 -2.964 1.00 0.00 O ATOM 136 CB PRO A 10 5.319 -7.620 -1.688 1.00 0.00 C ATOM 137 CG PRO A 10 4.729 -6.694 -0.629 1.00 0.00 C ATOM 138 CD PRO A 10 4.488 -5.392 -1.396 1.00 0.00 C ATOM 0 HA PRO A 10 5.147 -7.417 -3.853 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.153 -8.670 -1.446 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.395 -7.483 -1.791 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.804 -7.094 -0.215 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.415 -6.548 0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.600 -4.880 -1.026 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.326 -4.706 -1.272 1.00 0.00 H new ATOM 146 N SER A 11 3.413 -9.264 -3.532 1.00 0.00 N ATOM 147 CA SER A 11 2.337 -10.168 -3.952 1.00 0.00 C ATOM 148 C SER A 11 1.114 -10.124 -3.028 1.00 0.00 C ATOM 149 O SER A 11 1.174 -10.542 -1.873 1.00 0.00 O ATOM 150 CB SER A 11 2.864 -11.599 -4.081 1.00 0.00 C ATOM 151 OG SER A 11 1.888 -12.384 -4.734 1.00 0.00 O ATOM 0 H SER A 11 4.328 -9.714 -3.553 1.00 0.00 H new ATOM 0 HA SER A 11 1.997 -9.817 -4.926 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.796 -11.609 -4.645 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.083 -12.011 -3.096 1.00 0.00 H new ATOM 0 HG SER A 11 2.215 -13.304 -4.824 1.00 0.00 H new ATOM 157 N GLY A 12 0.012 -9.573 -3.545 1.00 0.00 N ATOM 158 CA GLY A 12 -1.280 -9.508 -2.871 1.00 0.00 C ATOM 159 C GLY A 12 -1.513 -8.269 -2.001 1.00 0.00 C ATOM 160 O GLY A 12 -2.663 -8.047 -1.622 1.00 0.00 O ATOM 0 H GLY A 12 -0.002 -9.148 -4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.065 -9.553 -3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.388 -10.394 -2.246 1.00 0.00 H new ATOM 164 N MET A 13 -0.497 -7.449 -1.695 1.00 0.00 N ATOM 165 CA MET A 13 -0.701 -6.185 -0.965 1.00 0.00 C ATOM 166 C MET A 13 -1.311 -5.100 -1.878 1.00 0.00 C ATOM 167 O MET A 13 -1.396 -5.266 -3.095 1.00 0.00 O ATOM 168 CB MET A 13 0.628 -5.707 -0.354 1.00 0.00 C ATOM 169 CG MET A 13 1.184 -6.643 0.723 1.00 0.00 C ATOM 170 SD MET A 13 0.194 -6.754 2.233 1.00 0.00 S ATOM 171 CE MET A 13 1.194 -7.946 3.160 1.00 0.00 C ATOM 0 H MET A 13 0.475 -7.637 -1.941 1.00 0.00 H new ATOM 0 HA MET A 13 -1.411 -6.367 -0.158 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.366 -5.604 -1.149 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.484 -4.717 0.078 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.282 -7.642 0.298 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.187 -6.309 0.989 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.730 -8.136 4.128 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.260 -8.879 2.600 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.195 -7.542 3.311 1.00 0.00 H new ATOM 181 N CYS A 14 -1.716 -3.970 -1.289 1.00 0.00 N ATOM 182 CA CYS A 14 -2.304 -2.818 -1.973 1.00 0.00 C ATOM 183 C CYS A 14 -1.609 -1.512 -1.555 1.00 0.00 C ATOM 184 O CYS A 14 -1.161 -1.370 -0.412 1.00 0.00 O ATOM 185 CB CYS A 14 -3.804 -2.716 -1.662 1.00 0.00 C ATOM 186 SG CYS A 14 -4.829 -4.201 -1.838 1.00 0.00 S ATOM 0 H CYS A 14 -1.639 -3.829 -0.282 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.164 -2.964 -3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.906 -2.363 -0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.224 -1.945 -2.308 1.00 0.00 H new ATOM 191 N CYS A 15 -1.546 -0.552 -2.487 1.00 0.00 N ATOM 192 CA CYS A 15 -0.981 0.778 -2.276 1.00 0.00 C ATOM 193 C CYS A 15 -2.078 1.766 -1.858 1.00 0.00 C ATOM 194 O CYS A 15 -2.999 2.039 -2.629 1.00 0.00 O ATOM 195 CB CYS A 15 -0.262 1.242 -3.551 1.00 0.00 C ATOM 196 SG CYS A 15 0.551 2.851 -3.372 1.00 0.00 S ATOM 0 H CYS A 15 -1.898 -0.688 -3.435 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.251 0.737 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.482 0.496 -3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.983 1.296 -4.367 1.00 0.00 H new ATOM 201 N SER A 16 -1.984 2.279 -0.629 1.00 0.00 N ATOM 202 CA SER A 16 -2.982 3.171 -0.037 1.00 0.00 C ATOM 203 C SER A 16 -3.070 4.544 -0.702 1.00 0.00 C ATOM 204 O SER A 16 -2.117 5.068 -1.281 1.00 0.00 O ATOM 205 CB SER A 16 -2.721 3.389 1.463 1.00 0.00 C ATOM 206 OG SER A 16 -1.504 4.070 1.656 1.00 0.00 O ATOM 0 H SER A 16 -1.199 2.083 -0.008 1.00 0.00 H new ATOM 0 HA SER A 16 -3.929 2.657 -0.199 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.539 3.961 1.901 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.693 2.428 1.977 1.00 0.00 H new ATOM 0 HG SER A 16 -0.757 3.453 1.508 1.00 0.00 H new ATOM 212 N GLN A 17 -4.194 5.193 -0.401 1.00 0.00 N ATOM 213 CA GLN A 17 -4.485 6.623 -0.520 1.00 0.00 C ATOM 214 C GLN A 17 -3.460 7.570 0.147 1.00 0.00 C ATOM 215 O GLN A 17 -3.599 8.784 0.023 1.00 0.00 O ATOM 216 CB GLN A 17 -5.901 6.827 0.052 1.00 0.00 C ATOM 217 CG GLN A 17 -5.997 6.540 1.565 1.00 0.00 C ATOM 218 CD GLN A 17 -7.422 6.211 1.993 1.00 0.00 C ATOM 219 OE1 GLN A 17 -8.343 6.991 1.770 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.657 5.044 2.574 1.00 0.00 N ATOM 0 H GLN A 17 -4.999 4.685 -0.034 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.416 6.899 -1.572 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.217 7.853 -0.137 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.597 6.177 -0.479 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.341 5.708 1.819 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.642 7.407 2.122 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.887 4.401 2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.608 4.789 2.839 1.00 0.00 H new ATOM 255 N GLY A 19 0.122 6.660 -0.186 1.00 0.00 N ATOM 256 CA GLY A 19 1.410 6.217 -0.736 1.00 0.00 C ATOM 257 C GLY A 19 2.143 5.199 0.148 1.00 0.00 C ATOM 258 O GLY A 19 3.327 4.937 -0.064 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.243 5.777 -1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.051 7.087 -0.881 1.00 0.00 H new ATOM 262 N TYR A 20 1.444 4.611 1.130 1.00 0.00 N ATOM 263 CA TYR A 20 1.935 3.533 1.993 1.00 0.00 C ATOM 264 C TYR A 20 1.267 2.210 1.607 1.00 0.00 C ATOM 265 O TYR A 20 0.122 2.216 1.154 1.00 0.00 O ATOM 266 CB TYR A 20 1.694 3.887 3.470 1.00 0.00 C ATOM 267 CG TYR A 20 2.791 4.735 4.096 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.057 6.032 3.611 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.548 4.227 5.171 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.092 6.803 4.172 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.584 4.991 5.736 1.00 0.00 C ATOM 272 CZ TYR A 20 4.863 6.281 5.234 1.00 0.00 C ATOM 273 OH TYR A 20 5.869 7.013 5.781 1.00 0.00 O ATOM 0 H TYR A 20 0.487 4.885 1.351 1.00 0.00 H new ATOM 0 HA TYR A 20 3.010 3.415 1.855 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.746 4.419 3.554 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.593 2.964 4.041 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.463 6.436 2.804 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.331 3.244 5.563 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.296 7.793 3.791 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.166 4.592 6.553 1.00 0.00 H new ATOM 0 HH TYR A 20 6.293 6.500 6.501 1.00 0.00 H new ATOM 283 N CYS A 21 1.945 1.079 1.795 1.00 0.00 N ATOM 284 CA CYS A 21 1.532 -0.218 1.251 1.00 0.00 C ATOM 285 C CYS A 21 1.254 -1.244 2.353 1.00 0.00 C ATOM 286 O CYS A 21 2.054 -1.399 3.279 1.00 0.00 O ATOM 287 CB CYS A 21 2.613 -0.692 0.282 1.00 0.00 C ATOM 288 SG CYS A 21 2.387 -2.346 -0.414 1.00 0.00 S ATOM 0 H CYS A 21 2.808 1.035 2.336 1.00 0.00 H new ATOM 0 HA CYS A 21 0.588 -0.106 0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.673 0.021 -0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.573 -0.665 0.798 1.00 0.00 H new ATOM 293 N GLY A 22 0.126 -1.950 2.224 1.00 0.00 N ATOM 294 CA GLY A 22 -0.430 -2.856 3.230 1.00 0.00 C ATOM 295 C GLY A 22 -1.639 -3.623 2.681 1.00 0.00 C ATOM 296 O GLY A 22 -1.739 -3.825 1.470 1.00 0.00 O ATOM 0 H GLY A 22 -0.447 -1.903 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.336 -3.562 3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.727 -2.287 4.111 1.00 0.00 H new ATOM 300 N LYS A 23 -2.557 -4.064 3.550 1.00 0.00 N ATOM 301 CA LYS A 23 -3.790 -4.758 3.143 1.00 0.00 C ATOM 302 C LYS A 23 -4.988 -4.334 4.005 1.00 0.00 C ATOM 303 O LYS A 23 -4.832 -3.627 4.998 1.00 0.00 O ATOM 304 CB LYS A 23 -3.527 -6.280 3.148 1.00 0.00 C ATOM 305 CG LYS A 23 -4.488 -7.158 2.324 1.00 0.00 C ATOM 306 CD LYS A 23 -4.571 -6.750 0.846 1.00 0.00 C ATOM 307 CE LYS A 23 -5.421 -7.748 0.053 1.00 0.00 C ATOM 308 NZ LYS A 23 -5.307 -7.498 -1.402 1.00 0.00 N ATOM 0 H LYS A 23 -2.467 -3.950 4.560 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.065 -4.471 2.128 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.514 -6.450 2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.555 -6.625 4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.165 -8.197 2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.484 -7.106 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.002 -5.752 0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.569 -6.701 0.421 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.100 -8.765 0.278 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.464 -7.668 0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.141 -7.887 -1.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.252 -6.474 -1.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.448 -7.958 -1.767 1.00 0.00 H new ATOM 322 N GLY A 24 -6.190 -4.741 3.589 1.00 0.00 N ATOM 323 CA GLY A 24 -7.467 -4.243 4.095 1.00 0.00 C ATOM 324 C GLY A 24 -7.947 -3.017 3.301 1.00 0.00 C ATOM 325 O GLY A 24 -7.182 -2.446 2.515 1.00 0.00 O ATOM 0 H GLY A 24 -6.302 -5.451 2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.216 -5.033 4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.365 -3.979 5.148 1.00 0.00 H new ATOM 329 N PRO A 25 -9.201 -2.568 3.508 1.00 0.00 N ATOM 330 CA PRO A 25 -9.796 -1.496 2.711 1.00 0.00 C ATOM 331 C PRO A 25 -9.012 -0.187 2.829 1.00 0.00 C ATOM 332 O PRO A 25 -8.816 0.489 1.821 1.00 0.00 O ATOM 333 CB PRO A 25 -11.248 -1.374 3.190 1.00 0.00 C ATOM 334 CG PRO A 25 -11.222 -1.969 4.597 1.00 0.00 C ATOM 335 CD PRO A 25 -10.146 -3.053 4.501 1.00 0.00 C ATOM 0 HA PRO A 25 -9.765 -1.726 1.646 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.579 -0.336 3.201 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.931 -1.919 2.538 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.971 -1.218 5.347 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.190 -2.386 4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.659 -3.210 5.463 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.576 -4.009 4.201 1.00 0.00 H new ATOM 343 N LYS A 26 -8.440 0.087 4.010 1.00 0.00 N ATOM 344 CA LYS A 26 -7.606 1.254 4.313 1.00 0.00 C ATOM 345 C LYS A 26 -6.445 1.442 3.327 1.00 0.00 C ATOM 346 O LYS A 26 -6.089 2.581 3.008 1.00 0.00 O ATOM 347 CB LYS A 26 -7.060 1.124 5.751 1.00 0.00 C ATOM 348 CG LYS A 26 -8.069 0.822 6.881 1.00 0.00 C ATOM 349 CD LYS A 26 -9.438 1.517 6.798 1.00 0.00 C ATOM 350 CE LYS A 26 -9.339 3.033 6.618 1.00 0.00 C ATOM 351 NZ LYS A 26 -10.584 3.561 6.029 1.00 0.00 N ATOM 0 H LYS A 26 -8.553 -0.528 4.816 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.237 2.137 4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.308 0.335 5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.547 2.053 6.000 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.237 -0.255 6.907 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.607 1.095 7.830 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.001 1.096 5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.002 1.302 7.706 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.154 3.509 7.581 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.493 3.275 5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.503 4.591 5.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.744 3.119 5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.384 3.346 6.658 1.00 0.00 H new ATOM 365 N TYR A 27 -5.898 0.322 2.836 1.00 0.00 N ATOM 366 CA TYR A 27 -4.785 0.252 1.892 1.00 0.00 C ATOM 367 C TYR A 27 -5.210 -0.102 0.464 1.00 0.00 C ATOM 368 O TYR A 27 -4.413 0.085 -0.449 1.00 0.00 O ATOM 369 CB TYR A 27 -3.743 -0.754 2.400 1.00 0.00 C ATOM 370 CG TYR A 27 -3.017 -0.302 3.652 1.00 0.00 C ATOM 371 CD1 TYR A 27 -3.552 -0.584 4.923 1.00 0.00 C ATOM 372 CD2 TYR A 27 -1.814 0.422 3.542 1.00 0.00 C ATOM 373 CE1 TYR A 27 -2.899 -0.126 6.081 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.154 0.881 4.696 1.00 0.00 C ATOM 375 CZ TYR A 27 -1.703 0.615 5.970 1.00 0.00 C ATOM 376 OH TYR A 27 -1.080 1.058 7.095 1.00 0.00 O ATOM 0 H TYR A 27 -6.239 -0.602 3.102 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.355 1.252 1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.237 -1.705 2.601 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.012 -0.935 1.612 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.466 -1.153 5.009 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.396 0.626 2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.313 -0.341 7.055 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.231 1.435 4.608 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.270 1.550 6.848 1.00 0.00 H new ATOM 386 N CYS A 28 -6.442 -0.587 0.253 1.00 0.00 N ATOM 387 CA CYS A 28 -6.921 -1.045 -1.054 1.00 0.00 C ATOM 388 C CYS A 28 -8.027 -0.167 -1.672 1.00 0.00 C ATOM 389 O CYS A 28 -8.386 -0.386 -2.826 1.00 0.00 O ATOM 390 CB CYS A 28 -7.285 -2.537 -0.972 1.00 0.00 C ATOM 391 SG CYS A 28 -6.677 -3.507 -2.384 1.00 0.00 S ATOM 0 H CYS A 28 -7.138 -0.672 0.993 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.102 -0.930 -1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.876 -2.953 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.369 -2.636 -0.912 1.00 0.00 H new