USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 161 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 Set 1.1: A 13 LYS NZ :NH3+ -110:sc= 1.3 (180deg=0) USER MOD Set 1.2: A 15 TYR OH : rot 120:sc= 0.957 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0302 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc=-0.00713 (180deg=-0.195) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.248 USER MOD Single : A 20 SER OG : rot 56:sc= 0.917 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= -0.152 (180deg=-0.634) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.472 2.119 -6.762 1.00 0.00 N ATOM 72 CA GLU A 7 -5.105 0.923 -7.498 1.00 0.00 C ATOM 73 C GLU A 7 -4.756 -0.201 -6.523 1.00 0.00 C ATOM 74 O GLU A 7 -4.441 0.044 -5.355 1.00 0.00 O ATOM 75 CB GLU A 7 -3.958 1.215 -8.474 1.00 0.00 C ATOM 76 CG GLU A 7 -2.756 1.877 -7.835 1.00 0.00 C ATOM 77 CD GLU A 7 -2.184 3.005 -8.684 1.00 0.00 C ATOM 78 OE1 GLU A 7 -2.853 4.057 -8.815 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.066 2.847 -9.221 1.00 0.00 O ATOM 0 HA GLU A 7 -5.955 0.595 -8.096 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.641 0.280 -8.936 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.330 1.856 -9.274 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.040 2.271 -6.859 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.982 1.128 -7.664 1.00 0.00 H new ATOM 86 N THR A 8 -4.871 -1.434 -6.991 1.00 0.00 N ATOM 87 CA THR A 8 -4.618 -2.608 -6.164 1.00 0.00 C ATOM 88 C THR A 8 -3.130 -2.841 -5.906 1.00 0.00 C ATOM 89 O THR A 8 -2.279 -2.473 -6.712 1.00 0.00 O ATOM 90 CB THR A 8 -5.224 -3.862 -6.814 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.894 -3.884 -8.208 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.735 -3.885 -6.639 1.00 0.00 C ATOM 0 H THR A 8 -5.141 -1.651 -7.950 1.00 0.00 H new ATOM 0 HA THR A 8 -5.094 -2.417 -5.202 1.00 0.00 H new ATOM 0 HB THR A 8 -4.810 -4.744 -6.325 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.279 -4.684 -8.623 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.142 -4.781 -7.107 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.978 -3.888 -5.576 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.169 -3.002 -7.108 1.00 0.00 H new ATOM 100 N CYS A 9 -2.836 -3.470 -4.774 1.00 0.00 N ATOM 101 CA CYS A 9 -1.469 -3.775 -4.381 1.00 0.00 C ATOM 102 C CYS A 9 -1.455 -5.042 -3.529 1.00 0.00 C ATOM 103 O CYS A 9 -1.718 -5.003 -2.331 1.00 0.00 O ATOM 104 CB CYS A 9 -0.879 -2.593 -3.607 1.00 0.00 C ATOM 105 SG CYS A 9 0.817 -2.840 -2.993 1.00 0.00 S ATOM 0 H CYS A 9 -3.539 -3.782 -4.104 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.859 -3.945 -5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.891 -1.714 -4.252 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.528 -2.374 -2.759 1.00 0.00 H new ATOM 110 N PHE A 10 -1.189 -6.169 -4.176 1.00 0.00 N ATOM 111 CA PHE A 10 -1.173 -7.469 -3.513 1.00 0.00 C ATOM 112 C PHE A 10 0.060 -7.660 -2.631 1.00 0.00 C ATOM 113 O PHE A 10 0.027 -8.416 -1.665 1.00 0.00 O ATOM 114 CB PHE A 10 -1.238 -8.589 -4.555 1.00 0.00 C ATOM 115 CG PHE A 10 -2.584 -8.742 -5.210 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.174 -7.686 -5.888 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.258 -9.952 -5.149 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.410 -7.833 -6.489 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.494 -10.104 -5.748 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.070 -9.044 -6.419 1.00 0.00 C ATOM 0 H PHE A 10 -0.978 -6.209 -5.173 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.049 -7.509 -2.865 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.491 -8.398 -5.325 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.969 -9.531 -4.077 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.662 -6.737 -5.947 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.812 -10.786 -4.627 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.859 -7.002 -7.013 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.009 -11.052 -5.691 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.035 -9.162 -6.889 1.00 0.00 H new ATOM 130 N LYS A 11 1.151 -6.995 -2.979 1.00 0.00 N ATOM 131 CA LYS A 11 2.386 -7.116 -2.213 1.00 0.00 C ATOM 132 C LYS A 11 2.606 -5.889 -1.331 1.00 0.00 C ATOM 133 O LYS A 11 1.862 -5.667 -0.380 1.00 0.00 O ATOM 134 CB LYS A 11 3.575 -7.340 -3.151 1.00 0.00 C ATOM 135 CG LYS A 11 3.514 -8.664 -3.900 1.00 0.00 C ATOM 136 CD LYS A 11 3.527 -9.850 -2.943 1.00 0.00 C ATOM 137 CE LYS A 11 3.495 -11.178 -3.688 1.00 0.00 C ATOM 138 NZ LYS A 11 4.697 -11.363 -4.549 1.00 0.00 N ATOM 0 H LYS A 11 1.209 -6.369 -3.782 1.00 0.00 H new ATOM 0 HA LYS A 11 2.300 -7.982 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.617 -6.524 -3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.497 -7.301 -2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.611 -8.697 -4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.361 -8.736 -4.582 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.420 -9.804 -2.320 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.668 -9.787 -2.275 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.434 -11.996 -2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.597 -11.227 -4.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.741 -12.349 -4.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.637 -10.728 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.553 -11.142 -4.002 1.00 0.00 H new ATOM 152 N PHE A 12 3.622 -5.096 -1.651 1.00 0.00 N ATOM 153 CA PHE A 12 3.926 -3.895 -0.894 1.00 0.00 C ATOM 154 C PHE A 12 4.598 -2.872 -1.798 1.00 0.00 C ATOM 155 O PHE A 12 5.815 -2.892 -1.990 1.00 0.00 O ATOM 156 CB PHE A 12 4.825 -4.210 0.306 1.00 0.00 C ATOM 157 CG PHE A 12 5.048 -3.026 1.207 1.00 0.00 C ATOM 158 CD1 PHE A 12 3.980 -2.237 1.602 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.319 -2.700 1.654 1.00 0.00 C ATOM 160 CE1 PHE A 12 4.173 -1.147 2.428 1.00 0.00 C ATOM 161 CE2 PHE A 12 6.518 -1.610 2.481 1.00 0.00 C ATOM 162 CZ PHE A 12 5.443 -0.832 2.867 1.00 0.00 C ATOM 0 H PHE A 12 4.251 -5.268 -2.435 1.00 0.00 H new ATOM 0 HA PHE A 12 2.991 -3.483 -0.515 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.378 -5.019 0.884 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.788 -4.570 -0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.984 -2.477 1.260 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.163 -3.304 1.353 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.331 -0.542 2.730 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.512 -1.367 2.825 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.596 0.021 3.511 1.00 0.00 H new ATOM 172 N LYS A 13 3.803 -1.991 -2.374 1.00 0.00 N ATOM 173 CA LYS A 13 4.340 -0.980 -3.268 1.00 0.00 C ATOM 174 C LYS A 13 3.866 0.418 -2.893 1.00 0.00 C ATOM 175 O LYS A 13 4.564 1.401 -3.135 1.00 0.00 O ATOM 176 CB LYS A 13 4.003 -1.310 -4.728 1.00 0.00 C ATOM 177 CG LYS A 13 4.661 -0.383 -5.747 1.00 0.00 C ATOM 178 CD LYS A 13 6.137 -0.148 -5.437 1.00 0.00 C ATOM 179 CE LYS A 13 6.929 -1.445 -5.376 1.00 0.00 C ATOM 180 NZ LYS A 13 8.267 -1.241 -4.756 1.00 0.00 N ATOM 0 H LYS A 13 2.792 -1.953 -2.242 1.00 0.00 H new ATOM 0 HA LYS A 13 5.425 -0.988 -3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.308 -2.336 -4.937 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.922 -1.266 -4.858 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.564 -0.813 -6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.137 0.572 -5.760 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.567 0.502 -6.199 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.227 0.375 -4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.371 -2.186 -4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.051 -1.845 -6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.005 -1.340 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.316 -0.289 -4.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.417 -1.952 -4.012 1.00 0.00 H new ATOM 194 N CYS A 14 2.698 0.519 -2.289 1.00 0.00 N ATOM 195 CA CYS A 14 2.196 1.819 -1.892 1.00 0.00 C ATOM 196 C CYS A 14 2.711 2.180 -0.511 1.00 0.00 C ATOM 197 O CYS A 14 2.331 1.579 0.495 1.00 0.00 O ATOM 198 CB CYS A 14 0.671 1.855 -1.918 1.00 0.00 C ATOM 199 SG CYS A 14 -0.030 1.674 -3.583 1.00 0.00 S ATOM 0 H CYS A 14 2.089 -0.268 -2.066 1.00 0.00 H new ATOM 0 HA CYS A 14 2.559 2.555 -2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.286 1.058 -1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.330 2.798 -1.490 1.00 0.00 H new ATOM 204 N TYR A 15 3.586 3.168 -0.493 1.00 0.00 N ATOM 205 CA TYR A 15 4.193 3.664 0.729 1.00 0.00 C ATOM 206 C TYR A 15 4.471 5.150 0.563 1.00 0.00 C ATOM 207 O TYR A 15 5.375 5.720 1.174 1.00 0.00 O ATOM 208 CB TYR A 15 5.472 2.879 1.064 1.00 0.00 C ATOM 209 CG TYR A 15 6.279 2.428 -0.142 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.769 3.340 -1.070 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.549 1.079 -0.346 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.506 2.921 -2.162 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.284 0.654 -1.436 1.00 0.00 C ATOM 214 CZ TYR A 15 7.761 1.578 -2.341 1.00 0.00 C ATOM 215 OH TYR A 15 8.499 1.156 -3.429 1.00 0.00 O ATOM 0 H TYR A 15 3.899 3.654 -1.334 1.00 0.00 H new ATOM 0 HA TYR A 15 3.511 3.521 1.567 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.107 3.500 1.696 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.199 2.001 1.650 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.571 4.393 -0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.178 0.351 0.360 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.881 3.643 -2.872 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.484 -0.398 -1.578 1.00 0.00 H new ATOM 0 HH TYR A 15 9.303 0.690 -3.118 1.00 0.00 H new ATOM 225 N THR A 16 3.649 5.759 -0.278 1.00 0.00 N ATOM 226 CA THR A 16 3.719 7.174 -0.575 1.00 0.00 C ATOM 227 C THR A 16 3.003 7.967 0.517 1.00 0.00 C ATOM 228 O THR A 16 2.214 7.399 1.270 1.00 0.00 O ATOM 229 CB THR A 16 3.062 7.443 -1.944 1.00 0.00 C ATOM 230 OG1 THR A 16 2.558 6.210 -2.482 1.00 0.00 O ATOM 231 CG2 THR A 16 4.056 8.052 -2.920 1.00 0.00 C ATOM 0 H THR A 16 2.905 5.273 -0.779 1.00 0.00 H new ATOM 0 HA THR A 16 4.762 7.488 -0.611 1.00 0.00 H new ATOM 0 HB THR A 16 2.246 8.151 -1.800 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.139 6.380 -3.351 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.564 8.230 -3.876 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.426 8.996 -2.521 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.891 7.367 -3.064 1.00 0.00 H new ATOM 239 N PRO A 17 3.265 9.281 0.635 1.00 0.00 N ATOM 240 CA PRO A 17 2.623 10.110 1.656 1.00 0.00 C ATOM 241 C PRO A 17 1.100 9.984 1.618 1.00 0.00 C ATOM 242 O PRO A 17 0.462 10.318 0.622 1.00 0.00 O ATOM 243 CB PRO A 17 3.067 11.529 1.294 1.00 0.00 C ATOM 244 CG PRO A 17 4.351 11.343 0.560 1.00 0.00 C ATOM 245 CD PRO A 17 4.204 10.054 -0.196 1.00 0.00 C ATOM 0 HA PRO A 17 2.905 9.816 2.667 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.324 12.031 0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.204 12.141 2.185 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.538 12.175 -0.118 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.194 11.298 1.250 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.812 10.218 -1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.159 9.541 -0.307 1.00 0.00 H new ATOM 253 N ARG A 18 0.545 9.474 2.717 1.00 0.00 N ATOM 254 CA ARG A 18 -0.892 9.255 2.866 1.00 0.00 C ATOM 255 C ARG A 18 -1.380 8.153 1.910 1.00 0.00 C ATOM 256 O ARG A 18 -2.468 8.225 1.343 1.00 0.00 O ATOM 257 CB ARG A 18 -1.671 10.577 2.683 1.00 0.00 C ATOM 258 CG ARG A 18 -3.183 10.465 2.893 1.00 0.00 C ATOM 259 CD ARG A 18 -3.519 9.694 4.164 1.00 0.00 C ATOM 260 NE ARG A 18 -4.798 8.986 4.065 1.00 0.00 N ATOM 261 CZ ARG A 18 -5.994 9.546 4.254 1.00 0.00 C ATOM 262 NH1 ARG A 18 -6.093 10.824 4.611 1.00 0.00 N ATOM 263 NH2 ARG A 18 -7.097 8.819 4.099 1.00 0.00 N ATOM 0 H ARG A 18 1.086 9.199 3.537 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.087 8.907 3.880 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.275 11.315 3.380 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.485 10.956 1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.618 11.463 2.947 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.634 9.967 2.035 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.725 8.977 4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.553 10.385 5.007 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.772 7.993 3.835 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.250 11.384 4.742 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.012 11.244 4.753 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.027 7.836 3.836 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.013 9.245 4.243 1.00 0.00 H new ATOM 277 N CYS A 19 -0.568 7.116 1.761 1.00 0.00 N ATOM 278 CA CYS A 19 -0.920 5.987 0.915 1.00 0.00 C ATOM 279 C CYS A 19 -0.239 4.724 1.424 1.00 0.00 C ATOM 280 O CYS A 19 0.988 4.671 1.531 1.00 0.00 O ATOM 281 CB CYS A 19 -0.535 6.250 -0.541 1.00 0.00 C ATOM 282 SG CYS A 19 -1.300 5.081 -1.705 1.00 0.00 S ATOM 0 H CYS A 19 0.341 7.034 2.217 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.001 5.850 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.828 7.265 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.549 6.194 -0.639 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.928 5.369 -2.917 1.00 0.00 H new ATOM 287 N SER A 20 -1.028 3.715 1.760 1.00 0.00 N ATOM 288 CA SER A 20 -0.484 2.476 2.279 1.00 0.00 C ATOM 289 C SER A 20 -1.000 1.265 1.523 1.00 0.00 C ATOM 290 O SER A 20 -2.193 1.129 1.262 1.00 0.00 O ATOM 291 CB SER A 20 -0.812 2.345 3.764 1.00 0.00 C ATOM 292 OG SER A 20 -1.627 3.421 4.205 1.00 0.00 O ATOM 0 H SER A 20 -2.045 3.732 1.682 1.00 0.00 H new ATOM 0 HA SER A 20 0.597 2.509 2.143 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.324 1.400 3.944 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.111 2.323 4.343 1.00 0.00 H new ATOM 0 HG SER A 20 -2.436 3.466 3.653 1.00 0.00 H new ATOM 298 N CYS A 21 -0.083 0.380 1.182 1.00 0.00 N ATOM 299 CA CYS A 21 -0.427 -0.834 0.472 1.00 0.00 C ATOM 300 C CYS A 21 -0.959 -1.870 1.452 1.00 0.00 C ATOM 301 O CYS A 21 -0.205 -2.662 2.015 1.00 0.00 O ATOM 302 CB CYS A 21 0.781 -1.374 -0.312 1.00 0.00 C ATOM 303 SG CYS A 21 0.552 -3.048 -0.991 1.00 0.00 S ATOM 0 H CYS A 21 0.911 0.481 1.387 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.209 -0.610 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.002 -0.690 -1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.652 -1.377 0.344 1.00 0.00 H new ATOM 308 N SER A 22 -2.267 -1.862 1.638 1.00 0.00 N ATOM 309 CA SER A 22 -2.916 -2.803 2.523 1.00 0.00 C ATOM 310 C SER A 22 -3.443 -3.923 1.660 1.00 0.00 C ATOM 311 O SER A 22 -4.586 -3.875 1.203 1.00 0.00 O ATOM 312 CB SER A 22 -4.049 -2.127 3.302 1.00 0.00 C ATOM 313 OG SER A 22 -4.588 -2.995 4.285 1.00 0.00 O ATOM 0 H SER A 22 -2.902 -1.207 1.182 1.00 0.00 H new ATOM 0 HA SER A 22 -2.215 -3.187 3.264 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.675 -1.221 3.779 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.836 -1.822 2.612 1.00 0.00 H new ATOM 0 HG SER A 22 -5.308 -2.537 4.767 1.00 0.00 H new ATOM 319 N TYR A 23 -2.567 -4.882 1.381 1.00 0.00 N ATOM 320 CA TYR A 23 -2.876 -6.001 0.505 1.00 0.00 C ATOM 321 C TYR A 23 -4.320 -6.480 0.655 1.00 0.00 C ATOM 322 O TYR A 23 -4.824 -6.705 1.759 1.00 0.00 O ATOM 323 CB TYR A 23 -1.883 -7.153 0.726 1.00 0.00 C ATOM 324 CG TYR A 23 -2.180 -8.031 1.921 1.00 0.00 C ATOM 325 CD1 TYR A 23 -3.007 -9.141 1.799 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.623 -7.759 3.165 1.00 0.00 C ATOM 327 CE1 TYR A 23 -3.276 -9.953 2.884 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.887 -8.567 4.254 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.713 -9.661 4.109 1.00 0.00 C ATOM 330 OH TYR A 23 -2.980 -10.465 5.193 1.00 0.00 O ATOM 0 H TYR A 23 -1.620 -4.903 1.759 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.772 -5.645 -0.520 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.867 -7.776 -0.169 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.883 -6.734 0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.447 -9.373 0.840 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.974 -6.903 3.282 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.923 -10.811 2.774 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.448 -8.342 5.215 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.506 -10.122 5.979 1.00 0.00 H new ATOM 340 N PRO A 24 -5.002 -6.606 -0.481 1.00 0.00 N ATOM 341 CA PRO A 24 -4.420 -6.343 -1.779 1.00 0.00 C ATOM 342 C PRO A 24 -4.848 -4.998 -2.400 1.00 0.00 C ATOM 343 O PRO A 24 -5.105 -4.936 -3.605 1.00 0.00 O ATOM 344 CB PRO A 24 -5.000 -7.513 -2.571 1.00 0.00 C ATOM 345 CG PRO A 24 -6.363 -7.751 -1.972 1.00 0.00 C ATOM 346 CD PRO A 24 -6.386 -7.055 -0.625 1.00 0.00 C ATOM 0 HA PRO A 24 -3.333 -6.265 -1.754 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.071 -7.275 -3.632 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.371 -8.399 -2.485 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.144 -7.357 -2.623 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.552 -8.818 -1.857 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.087 -6.221 -0.610 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.679 -7.732 0.177 1.00 0.00 H new ATOM 354 N VAL A 25 -4.923 -3.913 -1.607 1.00 0.00 N ATOM 355 CA VAL A 25 -5.331 -2.610 -2.150 1.00 0.00 C ATOM 356 C VAL A 25 -4.660 -1.465 -1.397 1.00 0.00 C ATOM 357 O VAL A 25 -4.465 -1.534 -0.187 1.00 0.00 O ATOM 358 CB VAL A 25 -6.864 -2.372 -2.071 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.276 -1.227 -2.984 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.666 -3.626 -2.398 1.00 0.00 C ATOM 0 H VAL A 25 -4.711 -3.913 -0.609 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.023 -2.629 -3.195 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.090 -2.106 -1.039 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.353 -1.076 -2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.761 -0.316 -2.680 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.009 -1.468 -4.013 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.731 -3.405 -2.328 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.429 -3.956 -3.410 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.412 -4.415 -1.690 1.00 0.00 H new ATOM 370 N CYS A 26 -4.326 -0.406 -2.111 1.00 0.00 N ATOM 371 CA CYS A 26 -3.709 0.756 -1.511 1.00 0.00 C ATOM 372 C CYS A 26 -4.774 1.674 -0.916 1.00 0.00 C ATOM 373 O CYS A 26 -5.807 1.920 -1.542 1.00 0.00 O ATOM 374 CB CYS A 26 -2.897 1.478 -2.572 1.00 0.00 C ATOM 375 SG CYS A 26 -1.608 0.433 -3.319 1.00 0.00 S ATOM 0 H CYS A 26 -4.475 -0.330 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.048 0.450 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.567 1.833 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.431 2.358 -2.128 1.00 0.00 H new ATOM 380 N LYS A 27 -4.537 2.167 0.291 1.00 0.00 N ATOM 381 CA LYS A 27 -5.492 3.043 0.951 1.00 0.00 C ATOM 382 C LYS A 27 -4.777 3.986 1.914 1.00 0.00 C ATOM 383 O LYS A 27 -5.384 5.007 2.312 1.00 0.00 O ATOM 384 CB LYS A 27 -6.534 2.209 1.699 1.00 0.00 C ATOM 385 CG LYS A 27 -7.743 3.009 2.144 1.00 0.00 C ATOM 386 CD LYS A 27 -8.757 2.138 2.859 1.00 0.00 C ATOM 387 CE LYS A 27 -10.042 2.902 3.122 1.00 0.00 C ATOM 388 NZ LYS A 27 -10.653 3.397 1.858 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.617 3.689 2.272 1.00 0.00 O ATOM 0 H LYS A 27 -3.693 1.976 0.832 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.996 3.644 0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.865 1.393 1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.066 1.756 2.573 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.424 3.814 2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.210 3.475 1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.972 1.255 2.257 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.339 1.787 3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.750 2.256 3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.836 3.745 3.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.663 3.589 2.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.176 4.272 1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.547 2.676 1.116 1.00 0.00 H new