USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 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 22 SER OG : rot 180:sc= 0.235 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 165:sc= -0.344 (180deg=-1.26) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -139:sc= 1.14 (180deg=-1.47) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 33:sc= 0.0939 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.048 2.072 -6.553 1.00 0.00 N ATOM 72 CA GLU A 7 -4.468 0.874 -7.133 1.00 0.00 C ATOM 73 C GLU A 7 -4.534 -0.302 -6.184 1.00 0.00 C ATOM 74 O GLU A 7 -4.558 -0.152 -4.960 1.00 0.00 O ATOM 75 CB GLU A 7 -3.006 1.080 -7.513 1.00 0.00 C ATOM 76 CG GLU A 7 -2.813 1.824 -8.810 1.00 0.00 C ATOM 77 CD GLU A 7 -1.384 1.752 -9.310 1.00 0.00 C ATOM 78 OE1 GLU A 7 -0.560 1.064 -8.660 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.084 2.353 -10.356 1.00 0.00 O ATOM 0 HA GLU A 7 -5.059 0.664 -8.024 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.506 1.627 -6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.519 0.108 -7.587 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.481 1.411 -9.566 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.095 2.868 -8.672 1.00 0.00 H new ATOM 86 N THR A 8 -4.512 -1.471 -6.776 1.00 0.00 N ATOM 87 CA THR A 8 -4.518 -2.716 -6.037 1.00 0.00 C ATOM 88 C THR A 8 -3.091 -3.233 -5.928 1.00 0.00 C ATOM 89 O THR A 8 -2.279 -3.026 -6.839 1.00 0.00 O ATOM 90 CB THR A 8 -5.415 -3.770 -6.711 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.200 -3.757 -8.128 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.883 -3.508 -6.410 1.00 0.00 C ATOM 0 H THR A 8 -4.489 -1.589 -7.789 1.00 0.00 H new ATOM 0 HA THR A 8 -4.925 -2.530 -5.043 1.00 0.00 H new ATOM 0 HB THR A 8 -5.152 -4.750 -6.312 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.772 -4.431 -8.552 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.495 -4.266 -6.898 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.046 -3.547 -5.333 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.161 -2.522 -6.783 1.00 0.00 H new ATOM 100 N CYS A 9 -2.762 -3.877 -4.825 1.00 0.00 N ATOM 101 CA CYS A 9 -1.421 -4.378 -4.634 1.00 0.00 C ATOM 102 C CYS A 9 -1.407 -5.592 -3.720 1.00 0.00 C ATOM 103 O CYS A 9 -1.486 -5.476 -2.501 1.00 0.00 O ATOM 104 CB CYS A 9 -0.527 -3.272 -4.068 1.00 0.00 C ATOM 105 SG CYS A 9 -1.114 -2.565 -2.497 1.00 0.00 S ATOM 0 H CYS A 9 -3.403 -4.063 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.034 -4.691 -5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.476 -3.672 -3.921 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.447 -2.473 -4.805 1.00 0.00 H new ATOM 110 N PHE A 10 -1.292 -6.757 -4.321 1.00 0.00 N ATOM 111 CA PHE A 10 -1.245 -8.006 -3.579 1.00 0.00 C ATOM 112 C PHE A 10 0.160 -8.231 -3.010 1.00 0.00 C ATOM 113 O PHE A 10 0.726 -9.316 -3.137 1.00 0.00 O ATOM 114 CB PHE A 10 -1.647 -9.172 -4.486 1.00 0.00 C ATOM 115 CG PHE A 10 -3.105 -9.181 -4.869 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.664 -8.127 -5.576 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.914 -10.252 -4.524 1.00 0.00 C ATOM 118 CE1 PHE A 10 -5.001 -8.140 -5.928 1.00 0.00 C ATOM 119 CE2 PHE A 10 -5.251 -10.271 -4.873 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.795 -9.213 -5.575 1.00 0.00 C ATOM 0 H PHE A 10 -1.228 -6.869 -5.333 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.950 -7.950 -2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.044 -9.136 -5.394 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.409 -10.109 -3.982 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.047 -7.286 -5.855 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.494 -11.082 -3.975 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.424 -7.312 -6.478 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.870 -11.112 -4.597 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.840 -9.225 -5.847 1.00 0.00 H new ATOM 130 N LYS A 11 0.709 -7.188 -2.389 1.00 0.00 N ATOM 131 CA LYS A 11 2.040 -7.234 -1.794 1.00 0.00 C ATOM 132 C LYS A 11 2.342 -5.897 -1.111 1.00 0.00 C ATOM 133 O LYS A 11 1.744 -5.571 -0.091 1.00 0.00 O ATOM 134 CB LYS A 11 3.108 -7.549 -2.856 1.00 0.00 C ATOM 135 CG LYS A 11 4.453 -7.959 -2.269 1.00 0.00 C ATOM 136 CD LYS A 11 5.472 -8.281 -3.354 1.00 0.00 C ATOM 137 CE LYS A 11 5.833 -7.052 -4.175 1.00 0.00 C ATOM 138 NZ LYS A 11 6.846 -7.360 -5.222 1.00 0.00 N ATOM 0 H LYS A 11 0.242 -6.287 -2.285 1.00 0.00 H new ATOM 0 HA LYS A 11 2.064 -8.031 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.743 -8.350 -3.499 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.249 -6.672 -3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.835 -7.155 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.319 -8.830 -1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.373 -8.689 -2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.071 -9.052 -4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.934 -6.653 -4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.218 -6.275 -3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.064 -6.496 -5.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.713 -7.716 -4.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.469 -8.083 -5.868 1.00 0.00 H new ATOM 152 N PHE A 12 3.265 -5.126 -1.685 1.00 0.00 N ATOM 153 CA PHE A 12 3.640 -3.830 -1.137 1.00 0.00 C ATOM 154 C PHE A 12 4.131 -2.911 -2.251 1.00 0.00 C ATOM 155 O PHE A 12 5.320 -2.881 -2.563 1.00 0.00 O ATOM 156 CB PHE A 12 4.726 -4.000 -0.069 1.00 0.00 C ATOM 157 CG PHE A 12 4.961 -2.768 0.760 1.00 0.00 C ATOM 158 CD1 PHE A 12 3.898 -2.089 1.334 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.247 -2.294 0.971 1.00 0.00 C ATOM 160 CE1 PHE A 12 4.111 -0.959 2.101 1.00 0.00 C ATOM 161 CE2 PHE A 12 6.465 -1.165 1.739 1.00 0.00 C ATOM 162 CZ PHE A 12 5.396 -0.498 2.303 1.00 0.00 C ATOM 0 H PHE A 12 3.768 -5.382 -2.535 1.00 0.00 H new ATOM 0 HA PHE A 12 2.764 -3.378 -0.672 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.448 -4.822 0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.660 -4.283 -0.555 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.891 -2.447 1.180 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.087 -2.812 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.274 -0.438 2.541 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.471 -0.805 1.898 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.565 0.384 2.902 1.00 0.00 H new ATOM 172 N LYS A 13 3.210 -2.175 -2.863 1.00 0.00 N ATOM 173 CA LYS A 13 3.572 -1.259 -3.943 1.00 0.00 C ATOM 174 C LYS A 13 3.617 0.179 -3.454 1.00 0.00 C ATOM 175 O LYS A 13 4.587 0.898 -3.675 1.00 0.00 O ATOM 176 CB LYS A 13 2.579 -1.324 -5.107 1.00 0.00 C ATOM 177 CG LYS A 13 2.534 -2.645 -5.856 1.00 0.00 C ATOM 178 CD LYS A 13 1.833 -2.479 -7.202 1.00 0.00 C ATOM 179 CE LYS A 13 0.525 -1.706 -7.064 1.00 0.00 C ATOM 180 NZ LYS A 13 -0.123 -1.445 -8.376 1.00 0.00 N ATOM 0 H LYS A 13 2.216 -2.192 -2.634 1.00 0.00 H new ATOM 0 HA LYS A 13 4.558 -1.574 -4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.582 -1.110 -4.723 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.824 -0.533 -5.816 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.547 -3.015 -6.011 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.011 -3.390 -5.257 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.493 -1.957 -7.894 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.632 -3.460 -7.632 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.160 -2.268 -6.429 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.718 -0.758 -6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.505 -0.478 -8.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.578 -1.550 -9.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.897 -2.124 -8.522 1.00 0.00 H new ATOM 194 N CYS A 14 2.535 0.599 -2.827 1.00 0.00 N ATOM 195 CA CYS A 14 2.413 1.962 -2.343 1.00 0.00 C ATOM 196 C CYS A 14 2.967 2.108 -0.933 1.00 0.00 C ATOM 197 O CYS A 14 2.748 1.258 -0.071 1.00 0.00 O ATOM 198 CB CYS A 14 0.944 2.381 -2.377 1.00 0.00 C ATOM 199 SG CYS A 14 0.103 1.997 -3.949 1.00 0.00 S ATOM 0 H CYS A 14 1.722 0.012 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 14 2.999 2.611 -2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.416 1.885 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.878 3.453 -2.193 1.00 0.00 H new ATOM 204 N TYR A 15 3.673 3.202 -0.710 1.00 0.00 N ATOM 205 CA TYR A 15 4.262 3.507 0.585 1.00 0.00 C ATOM 206 C TYR A 15 4.468 5.010 0.686 1.00 0.00 C ATOM 207 O TYR A 15 5.405 5.502 1.311 1.00 0.00 O ATOM 208 CB TYR A 15 5.575 2.737 0.793 1.00 0.00 C ATOM 209 CG TYR A 15 6.414 2.572 -0.459 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.012 3.663 -1.077 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.614 1.311 -1.015 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.782 3.506 -2.214 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.385 1.147 -2.149 1.00 0.00 C ATOM 214 CZ TYR A 15 7.965 2.247 -2.745 1.00 0.00 C ATOM 215 OH TYR A 15 8.734 2.088 -3.876 1.00 0.00 O ATOM 0 H TYR A 15 3.856 3.908 -1.424 1.00 0.00 H new ATOM 0 HA TYR A 15 3.587 3.187 1.379 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.169 3.254 1.547 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.343 1.750 1.192 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.873 4.650 -0.662 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.159 0.448 -0.552 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.238 4.365 -2.684 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.533 0.162 -2.567 1.00 0.00 H new ATOM 0 HH TYR A 15 8.764 1.139 -4.120 1.00 0.00 H new ATOM 225 N THR A 16 3.551 5.719 0.055 1.00 0.00 N ATOM 226 CA THR A 16 3.545 7.166 0.024 1.00 0.00 C ATOM 227 C THR A 16 2.659 7.688 1.156 1.00 0.00 C ATOM 228 O THR A 16 1.679 7.036 1.509 1.00 0.00 O ATOM 229 CB THR A 16 2.995 7.639 -1.342 1.00 0.00 C ATOM 230 OG1 THR A 16 3.465 6.758 -2.371 1.00 0.00 O ATOM 231 CG2 THR A 16 3.427 9.062 -1.667 1.00 0.00 C ATOM 0 H THR A 16 2.777 5.297 -0.458 1.00 0.00 H new ATOM 0 HA THR A 16 4.557 7.549 0.156 1.00 0.00 H new ATOM 0 HB THR A 16 1.906 7.623 -1.288 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.117 7.053 -3.238 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.019 9.354 -2.635 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.057 9.739 -0.898 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.515 9.113 -1.702 1.00 0.00 H new ATOM 239 N PRO A 17 2.984 8.844 1.764 1.00 0.00 N ATOM 240 CA PRO A 17 2.179 9.395 2.858 1.00 0.00 C ATOM 241 C PRO A 17 0.698 9.492 2.481 1.00 0.00 C ATOM 242 O PRO A 17 0.342 10.154 1.504 1.00 0.00 O ATOM 243 CB PRO A 17 2.773 10.788 3.072 1.00 0.00 C ATOM 244 CG PRO A 17 4.178 10.677 2.592 1.00 0.00 C ATOM 245 CD PRO A 17 4.153 9.688 1.459 1.00 0.00 C ATOM 0 HA PRO A 17 2.210 8.769 3.750 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.222 11.544 2.512 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.735 11.078 4.122 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.553 11.644 2.257 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.838 10.338 3.391 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.048 10.185 0.495 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.071 9.102 1.418 1.00 0.00 H new ATOM 253 N ARG A 18 -0.138 8.805 3.265 1.00 0.00 N ATOM 254 CA ARG A 18 -1.588 8.755 3.063 1.00 0.00 C ATOM 255 C ARG A 18 -1.951 7.913 1.826 1.00 0.00 C ATOM 256 O ARG A 18 -3.049 8.013 1.289 1.00 0.00 O ATOM 257 CB ARG A 18 -2.165 10.177 2.977 1.00 0.00 C ATOM 258 CG ARG A 18 -3.693 10.261 2.977 1.00 0.00 C ATOM 259 CD ARG A 18 -4.305 9.918 4.339 1.00 0.00 C ATOM 260 NE ARG A 18 -4.042 8.537 4.767 1.00 0.00 N ATOM 261 CZ ARG A 18 -4.477 7.444 4.124 1.00 0.00 C ATOM 262 NH1 ARG A 18 -5.240 7.548 3.045 1.00 0.00 N ATOM 263 NH2 ARG A 18 -4.152 6.237 4.563 1.00 0.00 N ATOM 0 H ARG A 18 0.178 8.261 4.068 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.040 8.263 3.924 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.785 10.758 3.818 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.791 10.649 2.069 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.997 11.268 2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.090 9.581 2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.911 10.604 5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.382 10.078 4.295 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.489 8.400 5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.504 8.469 2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.563 6.707 2.566 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.568 6.136 5.394 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.485 5.408 4.070 1.00 0.00 H new ATOM 277 N CYS A 19 -1.016 7.073 1.400 1.00 0.00 N ATOM 278 CA CYS A 19 -1.201 6.190 0.262 1.00 0.00 C ATOM 279 C CYS A 19 -0.318 4.956 0.437 1.00 0.00 C ATOM 280 O CYS A 19 0.716 4.811 -0.224 1.00 0.00 O ATOM 281 CB CYS A 19 -0.853 6.915 -1.029 1.00 0.00 C ATOM 282 SG CYS A 19 -2.273 7.714 -1.847 1.00 0.00 S ATOM 0 H CYS A 19 -0.100 6.987 1.841 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.245 5.881 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.099 7.672 -0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.403 6.204 -1.721 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.114 8.131 -0.947 1.00 0.00 H new ATOM 287 N SER A 20 -0.705 4.081 1.353 1.00 0.00 N ATOM 288 CA SER A 20 0.069 2.886 1.635 1.00 0.00 C ATOM 289 C SER A 20 -0.584 1.640 1.073 1.00 0.00 C ATOM 290 O SER A 20 -1.805 1.536 0.981 1.00 0.00 O ATOM 291 CB SER A 20 0.271 2.733 3.136 1.00 0.00 C ATOM 292 OG SER A 20 0.478 3.997 3.744 1.00 0.00 O ATOM 0 H SER A 20 -1.552 4.178 1.913 1.00 0.00 H new ATOM 0 HA SER A 20 1.036 3.002 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.600 2.249 3.578 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.127 2.086 3.329 1.00 0.00 H new ATOM 0 HG SER A 20 0.604 3.879 4.709 1.00 0.00 H new ATOM 298 N CYS A 21 0.251 0.694 0.706 1.00 0.00 N ATOM 299 CA CYS A 21 -0.211 -0.558 0.158 1.00 0.00 C ATOM 300 C CYS A 21 -0.717 -1.463 1.265 1.00 0.00 C ATOM 301 O CYS A 21 0.026 -2.258 1.839 1.00 0.00 O ATOM 302 CB CYS A 21 0.892 -1.251 -0.640 1.00 0.00 C ATOM 303 SG CYS A 21 0.434 -2.908 -1.236 1.00 0.00 S ATOM 0 H CYS A 21 1.265 0.772 0.779 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.034 -0.346 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.156 -0.628 -1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.783 -1.332 -0.017 1.00 0.00 H new ATOM 308 N SER A 22 -1.998 -1.355 1.534 1.00 0.00 N ATOM 309 CA SER A 22 -2.639 -2.174 2.528 1.00 0.00 C ATOM 310 C SER A 22 -3.209 -3.363 1.792 1.00 0.00 C ATOM 311 O SER A 22 -4.382 -3.360 1.405 1.00 0.00 O ATOM 312 CB SER A 22 -3.721 -1.370 3.258 1.00 0.00 C ATOM 313 OG SER A 22 -4.542 -2.196 4.068 1.00 0.00 O ATOM 0 H SER A 22 -2.622 -0.696 1.068 1.00 0.00 H new ATOM 0 HA SER A 22 -1.942 -2.509 3.296 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.250 -0.608 3.878 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.340 -0.849 2.528 1.00 0.00 H new ATOM 0 HG SER A 22 -5.217 -1.646 4.517 1.00 0.00 H new ATOM 319 N TYR A 23 -2.330 -4.329 1.527 1.00 0.00 N ATOM 320 CA TYR A 23 -2.663 -5.516 0.756 1.00 0.00 C ATOM 321 C TYR A 23 -4.086 -5.997 1.022 1.00 0.00 C ATOM 322 O TYR A 23 -4.531 -6.123 2.165 1.00 0.00 O ATOM 323 CB TYR A 23 -1.636 -6.636 1.003 1.00 0.00 C ATOM 324 CG TYR A 23 -1.844 -7.435 2.271 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.691 -8.539 2.284 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.198 -7.091 3.450 1.00 0.00 C ATOM 327 CE1 TYR A 23 -2.887 -9.274 3.437 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.388 -7.821 4.608 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.234 -8.911 4.596 1.00 0.00 C ATOM 330 OH TYR A 23 -2.425 -9.640 5.747 1.00 0.00 O ATOM 0 H TYR A 23 -1.361 -4.305 1.846 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.618 -5.240 -0.298 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.657 -7.320 0.154 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.640 -6.194 1.031 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.204 -8.826 1.378 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.535 -6.238 3.463 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.548 -10.128 3.431 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.877 -7.540 5.517 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.891 -9.253 6.472 1.00 0.00 H new ATOM 340 N PRO A 24 -4.820 -6.233 -0.061 1.00 0.00 N ATOM 341 CA PRO A 24 -4.302 -6.081 -1.406 1.00 0.00 C ATOM 342 C PRO A 24 -4.736 -4.778 -2.102 1.00 0.00 C ATOM 343 O PRO A 24 -5.023 -4.793 -3.300 1.00 0.00 O ATOM 344 CB PRO A 24 -4.942 -7.290 -2.080 1.00 0.00 C ATOM 345 CG PRO A 24 -6.287 -7.426 -1.422 1.00 0.00 C ATOM 346 CD PRO A 24 -6.205 -6.709 -0.089 1.00 0.00 C ATOM 0 HA PRO A 24 -3.214 -6.028 -1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.041 -7.138 -3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.339 -8.187 -1.939 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.067 -6.991 -2.046 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.542 -8.476 -1.280 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.917 -5.886 -0.028 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.420 -7.378 0.744 1.00 0.00 H new ATOM 354 N VAL A 25 -4.779 -3.644 -1.379 1.00 0.00 N ATOM 355 CA VAL A 25 -5.188 -2.377 -1.997 1.00 0.00 C ATOM 356 C VAL A 25 -4.513 -1.191 -1.321 1.00 0.00 C ATOM 357 O VAL A 25 -4.444 -1.117 -0.093 1.00 0.00 O ATOM 358 CB VAL A 25 -6.717 -2.124 -1.916 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.139 -1.065 -2.924 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.535 -3.394 -2.106 1.00 0.00 C ATOM 0 H VAL A 25 -4.541 -3.581 -0.389 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.888 -2.467 -3.041 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.922 -1.762 -0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.214 -0.902 -2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.615 -0.133 -2.713 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.890 -1.401 -3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.597 -3.156 -2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.320 -3.822 -3.085 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.275 -4.114 -1.330 1.00 0.00 H new ATOM 370 N CYS A 26 -4.064 -0.250 -2.122 1.00 0.00 N ATOM 371 CA CYS A 26 -3.437 0.953 -1.622 1.00 0.00 C ATOM 372 C CYS A 26 -4.502 1.882 -1.037 1.00 0.00 C ATOM 373 O CYS A 26 -5.526 2.126 -1.669 1.00 0.00 O ATOM 374 CB CYS A 26 -2.686 1.626 -2.769 1.00 0.00 C ATOM 375 SG CYS A 26 -1.305 0.629 -3.429 1.00 0.00 S ATOM 0 H CYS A 26 -4.123 -0.298 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.729 0.713 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.388 1.838 -3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.298 2.585 -2.424 1.00 0.00 H new ATOM 380 N LYS A 27 -4.286 2.369 0.176 1.00 0.00 N ATOM 381 CA LYS A 27 -5.241 3.239 0.822 1.00 0.00 C ATOM 382 C LYS A 27 -4.547 4.143 1.834 1.00 0.00 C ATOM 383 O LYS A 27 -5.248 4.926 2.507 1.00 0.00 O ATOM 384 CB LYS A 27 -6.316 2.408 1.511 1.00 0.00 C ATOM 385 CG LYS A 27 -5.778 1.432 2.547 1.00 0.00 C ATOM 386 CD LYS A 27 -6.891 0.590 3.152 1.00 0.00 C ATOM 387 CE LYS A 27 -7.470 -0.391 2.143 1.00 0.00 C ATOM 388 NZ LYS A 27 -6.489 -1.446 1.764 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.311 4.036 1.975 1.00 0.00 O ATOM 0 H LYS A 27 -3.452 2.172 0.730 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.707 3.868 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.025 3.080 1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.869 1.851 0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.038 0.780 2.084 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.267 1.983 3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.506 0.042 4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.682 1.243 3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.361 -0.858 2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.784 0.150 1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.985 -2.225 1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.777 -1.043 1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.020 -1.807 2.619 1.00 0.00 H new