USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 -38:sc= 0.532 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -171:sc= 0.189 USER MOD Single : A 17 GLN : amide:sc= -0.0172 X(o=-0.017,f=-0.017) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -176:sc= 2.36 (180deg=2.25) 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 42 N CYS A 4 -4.596 4.051 -0.925 1.00 0.00 N ATOM 43 CA CYS A 4 -5.147 3.388 0.258 1.00 0.00 C ATOM 44 C CYS A 4 -6.349 4.133 0.821 1.00 0.00 C ATOM 45 O CYS A 4 -6.656 5.280 0.484 1.00 0.00 O ATOM 46 CB CYS A 4 -4.104 3.211 1.378 1.00 0.00 C ATOM 47 SG CYS A 4 -3.240 1.628 1.389 1.00 0.00 S ATOM 0 HA CYS A 4 -5.461 2.402 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.365 4.008 1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.602 3.340 2.339 1.00 0.00 H new ATOM 52 N VAL A 5 -6.981 3.485 1.788 1.00 0.00 N ATOM 53 CA VAL A 5 -8.099 4.007 2.549 1.00 0.00 C ATOM 54 C VAL A 5 -7.506 4.843 3.675 1.00 0.00 C ATOM 55 O VAL A 5 -7.485 4.467 4.843 1.00 0.00 O ATOM 56 CB VAL A 5 -9.007 2.870 3.022 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.265 3.469 3.660 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.395 2.001 1.819 1.00 0.00 C ATOM 0 H VAL A 5 -6.716 2.542 2.073 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.750 4.643 1.948 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.486 2.255 3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.918 2.666 4.000 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.982 4.090 4.509 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.791 4.078 2.925 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.042 1.189 2.150 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.924 2.610 1.086 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.495 1.586 1.365 1.00 0.00 H new ATOM 68 N ARG A 6 -6.945 5.966 3.239 1.00 0.00 N ATOM 69 CA ARG A 6 -6.178 6.912 4.037 1.00 0.00 C ATOM 70 C ARG A 6 -5.121 6.180 4.877 1.00 0.00 C ATOM 71 O ARG A 6 -5.036 6.355 6.089 1.00 0.00 O ATOM 72 CB ARG A 6 -7.081 7.830 4.867 1.00 0.00 C ATOM 73 CG ARG A 6 -8.155 8.577 4.059 1.00 0.00 C ATOM 74 CD ARG A 6 -7.690 9.281 2.769 1.00 0.00 C ATOM 75 NE ARG A 6 -7.751 8.360 1.624 1.00 0.00 N ATOM 76 CZ ARG A 6 -7.423 8.613 0.346 1.00 0.00 C ATOM 77 NH1 ARG A 6 -7.041 9.828 -0.054 1.00 0.00 N ATOM 78 NH2 ARG A 6 -7.476 7.631 -0.552 1.00 0.00 N ATOM 0 H ARG A 6 -7.018 6.255 2.264 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.641 7.574 3.358 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.573 7.234 5.636 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.458 8.562 5.381 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.937 7.865 3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.610 9.324 4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.318 10.151 2.577 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.671 9.646 2.895 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.082 7.416 1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.992 10.594 0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.798 9.990 -1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.764 6.695 -0.268 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.229 7.815 -1.524 1.00 0.00 H new ATOM 92 N GLY A 7 -4.320 5.344 4.210 1.00 0.00 N ATOM 93 CA GLY A 7 -3.208 4.633 4.813 1.00 0.00 C ATOM 94 C GLY A 7 -3.620 3.342 5.524 1.00 0.00 C ATOM 95 O GLY A 7 -2.937 2.905 6.448 1.00 0.00 O ATOM 0 H GLY A 7 -4.436 5.144 3.216 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.478 4.395 4.040 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.713 5.290 5.528 1.00 0.00 H new ATOM 99 N ARG A 8 -4.706 2.702 5.075 1.00 0.00 N ATOM 100 CA ARG A 8 -5.154 1.381 5.445 1.00 0.00 C ATOM 101 C ARG A 8 -5.547 0.683 4.147 1.00 0.00 C ATOM 102 O ARG A 8 -6.116 1.325 3.267 1.00 0.00 O ATOM 103 CB ARG A 8 -6.338 1.462 6.396 1.00 0.00 C ATOM 104 CG ARG A 8 -5.817 2.219 7.610 1.00 0.00 C ATOM 105 CD ARG A 8 -6.721 2.035 8.820 1.00 0.00 C ATOM 106 NE ARG A 8 -6.691 0.660 9.349 1.00 0.00 N ATOM 107 CZ ARG A 8 -5.696 0.126 10.079 1.00 0.00 C ATOM 108 NH1 ARG A 8 -4.602 0.848 10.345 1.00 0.00 N ATOM 109 NH2 ARG A 8 -5.800 -1.127 10.537 1.00 0.00 N ATOM 0 H ARG A 8 -5.330 3.137 4.395 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.371 0.830 5.965 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.178 1.983 5.937 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.691 0.468 6.672 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.812 1.873 7.851 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.740 3.280 7.372 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.417 2.728 9.604 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.744 2.292 8.546 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.492 0.063 9.144 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.523 1.803 9.994 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.847 0.444 10.899 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.634 -1.677 10.332 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.045 -1.532 11.091 1.00 0.00 H new ATOM 123 N CYS A 9 -5.234 -0.600 4.016 1.00 0.00 N ATOM 124 CA CYS A 9 -5.748 -1.469 2.956 1.00 0.00 C ATOM 125 C CYS A 9 -6.353 -2.728 3.587 1.00 0.00 C ATOM 126 O CYS A 9 -6.095 -2.998 4.761 1.00 0.00 O ATOM 127 CB CYS A 9 -4.672 -1.844 1.926 1.00 0.00 C ATOM 128 SG CYS A 9 -5.027 -1.243 0.251 1.00 0.00 S ATOM 0 H CYS A 9 -4.602 -1.080 4.657 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.515 -0.918 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.713 -1.441 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.569 -2.929 1.899 1.00 0.00 H new ATOM 133 N PRO A 10 -7.155 -3.499 2.835 1.00 0.00 N ATOM 134 CA PRO A 10 -7.778 -4.712 3.325 1.00 0.00 C ATOM 135 C PRO A 10 -6.790 -5.873 3.227 1.00 0.00 C ATOM 136 O PRO A 10 -5.697 -5.732 2.682 1.00 0.00 O ATOM 137 CB PRO A 10 -8.989 -4.918 2.416 1.00 0.00 C ATOM 138 CG PRO A 10 -8.513 -4.372 1.069 1.00 0.00 C ATOM 139 CD PRO A 10 -7.463 -3.314 1.427 1.00 0.00 C ATOM 0 HA PRO A 10 -8.076 -4.651 4.372 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.267 -5.970 2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.863 -4.380 2.782 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.085 -5.161 0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.338 -3.937 0.505 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.569 -3.432 0.815 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.845 -2.310 1.242 1.00 0.00 H new ATOM 147 N SER A 11 -7.186 -7.021 3.781 1.00 0.00 N ATOM 148 CA SER A 11 -6.423 -8.269 3.839 1.00 0.00 C ATOM 149 C SER A 11 -4.924 -8.076 4.073 1.00 0.00 C ATOM 150 O SER A 11 -4.069 -8.769 3.509 1.00 0.00 O ATOM 151 CB SER A 11 -6.738 -9.134 2.610 1.00 0.00 C ATOM 152 OG SER A 11 -6.106 -10.394 2.710 1.00 0.00 O ATOM 0 H SER A 11 -8.099 -7.109 4.226 1.00 0.00 H new ATOM 0 HA SER A 11 -6.752 -8.807 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.816 -9.269 2.521 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.404 -8.625 1.706 1.00 0.00 H new ATOM 0 HG SER A 11 -5.218 -10.284 3.109 1.00 0.00 H new ATOM 158 N GLY A 12 -4.641 -7.149 4.978 1.00 0.00 N ATOM 159 CA GLY A 12 -3.317 -6.696 5.355 1.00 0.00 C ATOM 160 C GLY A 12 -2.423 -6.471 4.138 1.00 0.00 C ATOM 161 O GLY A 12 -1.291 -6.960 4.120 1.00 0.00 O ATOM 0 H GLY A 12 -5.375 -6.667 5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.399 -5.768 5.922 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.855 -7.432 6.013 1.00 0.00 H new ATOM 165 N MET A 13 -2.936 -5.800 3.103 1.00 0.00 N ATOM 166 CA MET A 13 -2.088 -5.322 2.018 1.00 0.00 C ATOM 167 C MET A 13 -1.365 -4.066 2.498 1.00 0.00 C ATOM 168 O MET A 13 -1.934 -3.279 3.254 1.00 0.00 O ATOM 169 CB MET A 13 -2.846 -5.122 0.701 1.00 0.00 C ATOM 170 CG MET A 13 -3.579 -6.382 0.228 1.00 0.00 C ATOM 171 SD MET A 13 -3.514 -6.639 -1.564 1.00 0.00 S ATOM 172 CE MET A 13 -4.263 -8.280 -1.664 1.00 0.00 C ATOM 0 H MET A 13 -3.926 -5.579 2.997 1.00 0.00 H new ATOM 0 HA MET A 13 -1.351 -6.087 1.774 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.568 -4.314 0.824 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.144 -4.807 -0.071 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.147 -7.250 0.726 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.622 -6.322 0.539 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.304 -8.599 -2.706 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.665 -8.988 -1.091 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.273 -8.244 -1.256 1.00 0.00 H new ATOM 182 N CYS A 14 -0.096 -3.898 2.115 1.00 0.00 N ATOM 183 CA CYS A 14 0.712 -2.827 2.674 1.00 0.00 C ATOM 184 C CYS A 14 0.417 -1.564 1.892 1.00 0.00 C ATOM 185 O CYS A 14 0.420 -1.610 0.662 1.00 0.00 O ATOM 186 CB CYS A 14 2.212 -3.089 2.511 1.00 0.00 C ATOM 187 SG CYS A 14 2.984 -4.396 3.486 1.00 0.00 S ATOM 0 H CYS A 14 0.382 -4.484 1.430 1.00 0.00 H new ATOM 0 HA CYS A 14 0.471 -2.749 3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.395 -3.312 1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.735 -2.159 2.735 1.00 0.00 H new ATOM 192 N CYS A 15 0.214 -0.447 2.591 1.00 0.00 N ATOM 193 CA CYS A 15 0.223 0.857 1.953 1.00 0.00 C ATOM 194 C CYS A 15 1.680 1.208 1.684 1.00 0.00 C ATOM 195 O CYS A 15 2.481 1.287 2.612 1.00 0.00 O ATOM 196 CB CYS A 15 -0.508 1.934 2.763 1.00 0.00 C ATOM 197 SG CYS A 15 -2.213 1.525 3.198 1.00 0.00 S ATOM 0 H CYS A 15 0.042 -0.425 3.596 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.337 0.816 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.051 2.122 3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.506 2.863 2.192 1.00 0.00 H new ATOM 202 N SER A 16 2.033 1.343 0.408 1.00 0.00 N ATOM 203 CA SER A 16 3.357 1.750 -0.015 1.00 0.00 C ATOM 204 C SER A 16 3.746 3.081 0.638 1.00 0.00 C ATOM 205 O SER A 16 2.880 3.865 1.032 1.00 0.00 O ATOM 206 CB SER A 16 3.382 2.016 -1.523 1.00 0.00 C ATOM 207 OG SER A 16 2.361 2.923 -1.890 1.00 0.00 O ATOM 0 H SER A 16 1.393 1.169 -0.367 1.00 0.00 H new ATOM 0 HA SER A 16 4.037 0.946 0.267 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.353 2.419 -1.810 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.254 1.079 -2.064 1.00 0.00 H new ATOM 0 HG SER A 16 2.301 2.971 -2.867 1.00 0.00 H new ATOM 213 N GLN A 17 5.038 3.409 0.587 1.00 0.00 N ATOM 214 CA GLN A 17 5.504 4.753 0.909 1.00 0.00 C ATOM 215 C GLN A 17 4.814 5.826 0.040 1.00 0.00 C ATOM 216 O GLN A 17 4.768 6.991 0.423 1.00 0.00 O ATOM 217 CB GLN A 17 7.032 4.811 0.864 1.00 0.00 C ATOM 218 CG GLN A 17 7.476 4.787 -0.588 1.00 0.00 C ATOM 219 CD GLN A 17 8.972 4.560 -0.741 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.401 3.518 -1.231 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.787 5.516 -0.312 1.00 0.00 N ATOM 0 H GLN A 17 5.779 2.759 0.325 1.00 0.00 H new ATOM 0 HA GLN A 17 5.212 4.990 1.932 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.391 5.716 1.354 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.459 3.966 1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.937 4.000 -1.115 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.206 5.731 -1.062 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.403 6.371 0.091 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.797 5.396 -0.385 1.00 0.00 H new ATOM 230 N PHE A 18 4.257 5.442 -1.118 1.00 0.00 N ATOM 231 CA PHE A 18 3.606 6.273 -2.082 1.00 0.00 C ATOM 232 C PHE A 18 2.098 6.378 -1.824 1.00 0.00 C ATOM 233 O PHE A 18 1.381 6.972 -2.623 1.00 0.00 O ATOM 234 CB PHE A 18 3.840 5.587 -3.418 1.00 0.00 C ATOM 235 CG PHE A 18 5.153 4.858 -3.665 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.371 5.559 -3.617 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.146 3.500 -4.036 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.583 4.882 -3.844 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.359 2.814 -4.226 1.00 0.00 C ATOM 240 CZ PHE A 18 7.579 3.502 -4.115 1.00 0.00 C ATOM 0 H PHE A 18 4.263 4.463 -1.405 1.00 0.00 H new ATOM 0 HA PHE A 18 4.000 7.289 -2.044 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.034 4.867 -3.561 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.734 6.343 -4.196 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.376 6.618 -3.406 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.207 2.984 -4.175 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.517 5.422 -3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.353 1.759 -4.457 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.512 2.972 -4.238 1.00 0.00 H new ATOM 250 N GLY A 19 1.599 5.755 -0.752 1.00 0.00 N ATOM 251 CA GLY A 19 0.206 5.775 -0.380 1.00 0.00 C ATOM 252 C GLY A 19 -0.699 4.959 -1.309 1.00 0.00 C ATOM 253 O GLY A 19 -1.922 4.991 -1.158 1.00 0.00 O ATOM 0 H GLY A 19 2.178 5.213 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.106 5.392 0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.141 6.808 -0.367 1.00 0.00 H new ATOM 257 N TYR A 20 -0.112 4.177 -2.223 1.00 0.00 N ATOM 258 CA TYR A 20 -0.826 3.148 -2.974 1.00 0.00 C ATOM 259 C TYR A 20 -0.671 1.871 -2.163 1.00 0.00 C ATOM 260 O TYR A 20 -0.135 1.933 -1.062 1.00 0.00 O ATOM 261 CB TYR A 20 -0.257 2.986 -4.388 1.00 0.00 C ATOM 262 CG TYR A 20 -0.229 4.222 -5.271 1.00 0.00 C ATOM 263 CD1 TYR A 20 -0.866 5.425 -4.902 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.437 4.150 -6.509 1.00 0.00 C ATOM 265 CE1 TYR A 20 -0.822 6.542 -5.751 1.00 0.00 C ATOM 266 CE2 TYR A 20 0.462 5.262 -7.369 1.00 0.00 C ATOM 267 CZ TYR A 20 -0.175 6.456 -6.991 1.00 0.00 C ATOM 268 OH TYR A 20 -0.163 7.536 -7.823 1.00 0.00 O ATOM 0 H TYR A 20 0.878 4.244 -2.461 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.875 3.411 -3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.762 2.610 -4.301 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.837 2.218 -4.900 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.391 5.487 -3.960 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.932 3.235 -6.800 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.287 7.468 -5.448 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.971 5.198 -8.320 1.00 0.00 H new ATOM 0 HH TYR A 20 0.327 7.313 -8.642 1.00 0.00 H new ATOM 278 N CYS A 21 -1.113 0.717 -2.661 1.00 0.00 N ATOM 279 CA CYS A 21 -1.115 -0.487 -1.834 1.00 0.00 C ATOM 280 C CYS A 21 -1.077 -1.776 -2.632 1.00 0.00 C ATOM 281 O CYS A 21 -1.569 -1.825 -3.763 1.00 0.00 O ATOM 282 CB CYS A 21 -2.304 -0.491 -0.864 1.00 0.00 C ATOM 283 SG CYS A 21 -3.440 -1.897 -0.926 1.00 0.00 S ATOM 0 H CYS A 21 -1.466 0.591 -3.610 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.187 -0.452 -1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.909 -0.424 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.883 0.415 -1.041 1.00 0.00 H new ATOM 288 N GLY A 22 -0.499 -2.804 -2.008 1.00 0.00 N ATOM 289 CA GLY A 22 -0.396 -4.150 -2.508 1.00 0.00 C ATOM 290 C GLY A 22 0.469 -4.920 -1.517 1.00 0.00 C ATOM 291 O GLY A 22 1.333 -4.352 -0.848 1.00 0.00 O ATOM 0 H GLY A 22 -0.070 -2.699 -1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.382 -4.606 -2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.051 -4.161 -3.502 1.00 0.00 H new ATOM 295 N LYS A 23 0.205 -6.213 -1.375 1.00 0.00 N ATOM 296 CA LYS A 23 0.808 -7.031 -0.335 1.00 0.00 C ATOM 297 C LYS A 23 2.196 -7.500 -0.771 1.00 0.00 C ATOM 298 O LYS A 23 2.424 -8.693 -0.954 1.00 0.00 O ATOM 299 CB LYS A 23 -0.144 -8.199 -0.031 1.00 0.00 C ATOM 300 CG LYS A 23 0.126 -8.855 1.328 1.00 0.00 C ATOM 301 CD LYS A 23 -0.871 -10.006 1.536 1.00 0.00 C ATOM 302 CE LYS A 23 -0.831 -10.567 2.964 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.469 -9.658 3.938 1.00 0.00 N ATOM 0 H LYS A 23 -0.436 -6.724 -1.982 1.00 0.00 H new ATOM 0 HA LYS A 23 0.952 -6.456 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.172 -7.838 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.051 -8.950 -0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.148 -9.231 1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.025 -8.121 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.879 -9.654 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.651 -10.806 0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.335 -11.533 2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.205 -10.740 3.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.359 -10.045 4.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.017 -8.723 3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.481 -9.566 3.716 1.00 0.00 H new ATOM 317 N GLY A 24 3.143 -6.566 -0.914 1.00 0.00 N ATOM 318 CA GLY A 24 4.516 -6.948 -1.186 1.00 0.00 C ATOM 319 C GLY A 24 5.520 -5.791 -1.156 1.00 0.00 C ATOM 320 O GLY A 24 5.123 -4.623 -1.221 1.00 0.00 O ATOM 0 H GLY A 24 2.980 -5.561 -0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.822 -7.696 -0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.559 -7.423 -2.166 1.00 0.00 H new ATOM 324 N PRO A 25 6.828 -6.122 -1.095 1.00 0.00 N ATOM 325 CA PRO A 25 7.946 -5.184 -1.035 1.00 0.00 C ATOM 326 C PRO A 25 7.913 -4.070 -2.081 1.00 0.00 C ATOM 327 O PRO A 25 8.433 -2.981 -1.829 1.00 0.00 O ATOM 328 CB PRO A 25 9.212 -6.026 -1.208 1.00 0.00 C ATOM 329 CG PRO A 25 8.808 -7.368 -0.611 1.00 0.00 C ATOM 330 CD PRO A 25 7.341 -7.488 -1.017 1.00 0.00 C ATOM 0 HA PRO A 25 7.900 -4.657 -0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.496 -6.119 -2.256 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.063 -5.590 -0.684 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.407 -8.186 -1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.931 -7.383 0.472 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.243 -7.996 -1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.781 -8.073 -0.287 1.00 0.00 H new ATOM 338 N LYS A 26 7.330 -4.328 -3.257 1.00 0.00 N ATOM 339 CA LYS A 26 7.133 -3.307 -4.279 1.00 0.00 C ATOM 340 C LYS A 26 6.519 -2.055 -3.648 1.00 0.00 C ATOM 341 O LYS A 26 7.014 -0.946 -3.848 1.00 0.00 O ATOM 342 CB LYS A 26 6.262 -3.853 -5.418 1.00 0.00 C ATOM 343 CG LYS A 26 6.995 -4.952 -6.202 1.00 0.00 C ATOM 344 CD LYS A 26 6.163 -5.395 -7.413 1.00 0.00 C ATOM 345 CE LYS A 26 6.921 -6.466 -8.215 1.00 0.00 C ATOM 346 NZ LYS A 26 6.178 -6.900 -9.417 1.00 0.00 N ATOM 0 H LYS A 26 6.984 -5.250 -3.522 1.00 0.00 H new ATOM 0 HA LYS A 26 8.097 -3.032 -4.708 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.333 -4.252 -5.010 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.991 -3.041 -6.093 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.965 -4.584 -6.535 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.185 -5.806 -5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.204 -5.791 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.949 -4.537 -8.050 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.893 -6.072 -8.514 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.109 -7.329 -7.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.729 -7.622 -9.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.261 -7.301 -9.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.020 -6.083 -10.041 1.00 0.00 H new ATOM 360 N TYR A 27 5.516 -2.235 -2.789 1.00 0.00 N ATOM 361 CA TYR A 27 4.896 -1.158 -2.061 1.00 0.00 C ATOM 362 C TYR A 27 5.599 -1.025 -0.714 1.00 0.00 C ATOM 363 O TYR A 27 6.220 -0.001 -0.414 1.00 0.00 O ATOM 364 CB TYR A 27 3.425 -1.532 -1.842 1.00 0.00 C ATOM 365 CG TYR A 27 2.599 -1.713 -3.110 1.00 0.00 C ATOM 366 CD1 TYR A 27 2.658 -2.932 -3.814 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.799 -0.668 -3.614 1.00 0.00 C ATOM 368 CE1 TYR A 27 1.955 -3.089 -5.023 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.116 -0.817 -4.831 1.00 0.00 C ATOM 370 CZ TYR A 27 1.157 -2.040 -5.514 1.00 0.00 C ATOM 371 OH TYR A 27 0.404 -2.204 -6.639 1.00 0.00 O ATOM 0 H TYR A 27 5.115 -3.150 -2.585 1.00 0.00 H new ATOM 0 HA TYR A 27 4.967 -0.215 -2.604 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.385 -2.458 -1.268 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.958 -0.758 -1.232 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.246 -3.750 -3.424 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.711 0.255 -3.059 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.028 -4.015 -5.574 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.558 0.012 -5.242 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.084 -1.376 -6.830 1.00 0.00 H new ATOM 381 N CYS A 28 5.520 -2.116 0.046 1.00 0.00 N ATOM 382 CA CYS A 28 5.830 -2.209 1.466 1.00 0.00 C ATOM 383 C CYS A 28 7.275 -1.869 1.809 1.00 0.00 C ATOM 384 O CYS A 28 7.562 -1.438 2.922 1.00 0.00 O ATOM 385 CB CYS A 28 5.496 -3.624 1.962 1.00 0.00 C ATOM 386 SG CYS A 28 4.933 -3.669 3.677 1.00 0.00 S ATOM 0 H CYS A 28 5.219 -3.011 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 28 5.218 -1.461 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.724 -4.052 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.379 -4.254 1.861 1.00 0.00 H new