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 16 THR OG1 : rot 87:sc= 1.08 USER MOD Set 1.2: A 19 CYS SG : rot 47:sc= -2.05! USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0362 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= 0.593 (180deg=0.192) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= 0.55 (180deg=0.0999!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 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+ -128:sc= 1.1 (180deg=-1.69) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -4.987 2.372 -6.221 1.00 0.00 N ATOM 72 CA GLU A 7 -5.069 1.115 -6.963 1.00 0.00 C ATOM 73 C GLU A 7 -5.051 -0.106 -6.043 1.00 0.00 C ATOM 74 O GLU A 7 -5.191 -0.002 -4.822 1.00 0.00 O ATOM 75 CB GLU A 7 -3.878 1.038 -7.926 1.00 0.00 C ATOM 76 CG GLU A 7 -2.534 1.077 -7.209 1.00 0.00 C ATOM 77 CD GLU A 7 -1.345 1.017 -8.150 1.00 0.00 C ATOM 78 OE1 GLU A 7 -1.121 1.987 -8.896 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.610 0.008 -8.121 1.00 0.00 O ATOM 0 HA GLU A 7 -6.016 1.103 -7.503 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.947 0.119 -8.509 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.933 1.868 -8.631 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.473 1.990 -6.617 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.478 0.241 -6.512 1.00 0.00 H new ATOM 86 N THR A 8 -4.838 -1.253 -6.651 1.00 0.00 N ATOM 87 CA THR A 8 -4.734 -2.511 -5.938 1.00 0.00 C ATOM 88 C THR A 8 -3.256 -2.835 -5.768 1.00 0.00 C ATOM 89 O THR A 8 -2.423 -2.278 -6.478 1.00 0.00 O ATOM 90 CB THR A 8 -5.449 -3.647 -6.694 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.233 -3.504 -8.104 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.942 -3.638 -6.399 1.00 0.00 C ATOM 0 H THR A 8 -4.731 -1.341 -7.662 1.00 0.00 H new ATOM 0 HA THR A 8 -5.219 -2.419 -4.966 1.00 0.00 H new ATOM 0 HB THR A 8 -5.036 -4.598 -6.357 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.688 -4.230 -8.580 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.425 -4.449 -6.944 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.102 -3.773 -5.329 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.369 -2.685 -6.712 1.00 0.00 H new ATOM 100 N CYS A 9 -2.902 -3.702 -4.836 1.00 0.00 N ATOM 101 CA CYS A 9 -1.503 -4.007 -4.644 1.00 0.00 C ATOM 102 C CYS A 9 -1.291 -5.418 -4.118 1.00 0.00 C ATOM 103 O CYS A 9 -1.422 -5.687 -2.927 1.00 0.00 O ATOM 104 CB CYS A 9 -0.860 -2.974 -3.708 1.00 0.00 C ATOM 105 SG CYS A 9 -1.680 -2.801 -2.089 1.00 0.00 S ATOM 0 H CYS A 9 -3.547 -4.194 -4.217 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.017 -3.955 -5.618 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.182 -3.250 -3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.859 -2.004 -4.205 1.00 0.00 H new ATOM 110 N PHE A 10 -0.923 -6.311 -5.022 1.00 0.00 N ATOM 111 CA PHE A 10 -0.639 -7.697 -4.675 1.00 0.00 C ATOM 112 C PHE A 10 0.792 -7.803 -4.139 1.00 0.00 C ATOM 113 O PHE A 10 1.473 -8.822 -4.292 1.00 0.00 O ATOM 114 CB PHE A 10 -0.824 -8.600 -5.897 1.00 0.00 C ATOM 115 CG PHE A 10 -2.264 -8.865 -6.249 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.158 -7.820 -6.435 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.723 -10.165 -6.389 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.479 -8.068 -6.754 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.043 -10.419 -6.708 1.00 0.00 C ATOM 120 CZ PHE A 10 -4.923 -9.369 -6.890 1.00 0.00 C ATOM 0 H PHE A 10 -0.813 -6.099 -6.014 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.334 -8.026 -3.903 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.330 -8.141 -6.753 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.325 -9.551 -5.712 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.817 -6.801 -6.329 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.040 -10.990 -6.247 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.164 -7.245 -6.897 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.387 -11.437 -6.815 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.956 -9.565 -7.138 1.00 0.00 H new ATOM 130 N LYS A 11 1.213 -6.720 -3.506 1.00 0.00 N ATOM 131 CA LYS A 11 2.523 -6.564 -2.905 1.00 0.00 C ATOM 132 C LYS A 11 2.484 -5.234 -2.174 1.00 0.00 C ATOM 133 O LYS A 11 1.576 -4.455 -2.419 1.00 0.00 O ATOM 134 CB LYS A 11 3.629 -6.561 -3.969 1.00 0.00 C ATOM 135 CG LYS A 11 4.949 -7.142 -3.478 1.00 0.00 C ATOM 136 CD LYS A 11 4.794 -8.608 -3.100 1.00 0.00 C ATOM 137 CE LYS A 11 4.447 -9.462 -4.311 1.00 0.00 C ATOM 138 NZ LYS A 11 3.631 -10.651 -3.939 1.00 0.00 N ATOM 0 H LYS A 11 0.626 -5.894 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 11 2.747 -7.392 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.291 -7.131 -4.835 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.795 -5.538 -4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.706 -7.042 -4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.301 -6.576 -2.616 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.720 -8.969 -2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.014 -8.710 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.900 -8.859 -5.035 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.365 -9.790 -4.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.791 -11.412 -4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.908 -10.979 -2.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.623 -10.393 -3.936 1.00 0.00 H new ATOM 152 N PHE A 12 3.433 -4.957 -1.298 1.00 0.00 N ATOM 153 CA PHE A 12 3.422 -3.698 -0.552 1.00 0.00 C ATOM 154 C PHE A 12 4.043 -2.582 -1.372 1.00 0.00 C ATOM 155 O PHE A 12 5.049 -1.986 -0.998 1.00 0.00 O ATOM 156 CB PHE A 12 4.153 -3.852 0.786 1.00 0.00 C ATOM 157 CG PHE A 12 3.401 -4.676 1.799 1.00 0.00 C ATOM 158 CD1 PHE A 12 3.050 -5.991 1.531 1.00 0.00 C ATOM 159 CD2 PHE A 12 3.041 -4.129 3.020 1.00 0.00 C ATOM 160 CE1 PHE A 12 2.357 -6.742 2.461 1.00 0.00 C ATOM 161 CE2 PHE A 12 2.348 -4.874 3.953 1.00 0.00 C ATOM 162 CZ PHE A 12 2.006 -6.183 3.674 1.00 0.00 C ATOM 0 H PHE A 12 4.216 -5.575 -1.083 1.00 0.00 H new ATOM 0 HA PHE A 12 2.384 -3.436 -0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.125 -4.312 0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.340 -2.862 1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.322 -6.433 0.584 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.306 -3.106 3.245 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.090 -7.765 2.240 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.073 -4.434 4.900 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.465 -6.768 4.403 1.00 0.00 H new ATOM 172 N LYS A 13 3.414 -2.316 -2.506 1.00 0.00 N ATOM 173 CA LYS A 13 3.871 -1.283 -3.419 1.00 0.00 C ATOM 174 C LYS A 13 3.181 0.054 -3.133 1.00 0.00 C ATOM 175 O LYS A 13 2.828 0.799 -4.040 1.00 0.00 O ATOM 176 CB LYS A 13 3.638 -1.740 -4.874 1.00 0.00 C ATOM 177 CG LYS A 13 4.534 -1.070 -5.919 1.00 0.00 C ATOM 178 CD LYS A 13 3.862 0.130 -6.582 1.00 0.00 C ATOM 179 CE LYS A 13 2.542 -0.251 -7.239 1.00 0.00 C ATOM 180 NZ LYS A 13 1.770 0.942 -7.687 1.00 0.00 N ATOM 0 H LYS A 13 2.577 -2.808 -2.817 1.00 0.00 H new ATOM 0 HA LYS A 13 4.939 -1.126 -3.270 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.788 -2.818 -4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.597 -1.550 -5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.461 -0.747 -5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.804 -1.799 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.686 0.906 -5.837 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.532 0.553 -7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.738 -0.897 -8.095 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.941 -0.827 -6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.030 0.646 -8.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.330 1.400 -6.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.411 1.614 -8.155 1.00 0.00 H new ATOM 194 N CYS A 14 3.022 0.368 -1.862 1.00 0.00 N ATOM 195 CA CYS A 14 2.413 1.628 -1.464 1.00 0.00 C ATOM 196 C CYS A 14 2.966 2.062 -0.125 1.00 0.00 C ATOM 197 O CYS A 14 2.737 1.413 0.899 1.00 0.00 O ATOM 198 CB CYS A 14 0.890 1.530 -1.383 1.00 0.00 C ATOM 199 SG CYS A 14 0.062 1.191 -2.969 1.00 0.00 S ATOM 0 H CYS A 14 3.305 -0.230 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 14 2.657 2.367 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.628 0.743 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.501 2.464 -0.978 1.00 0.00 H new ATOM 204 N TYR A 15 3.703 3.154 -0.152 1.00 0.00 N ATOM 205 CA TYR A 15 4.324 3.709 1.035 1.00 0.00 C ATOM 206 C TYR A 15 4.592 5.188 0.799 1.00 0.00 C ATOM 207 O TYR A 15 5.473 5.796 1.403 1.00 0.00 O ATOM 208 CB TYR A 15 5.614 2.942 1.363 1.00 0.00 C ATOM 209 CG TYR A 15 6.369 2.460 0.140 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.122 3.338 -0.631 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.315 1.123 -0.254 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.801 2.902 -1.752 1.00 0.00 C ATOM 213 CE2 TYR A 15 6.992 0.682 -1.374 1.00 0.00 C ATOM 214 CZ TYR A 15 7.734 1.574 -2.119 1.00 0.00 C ATOM 215 OH TYR A 15 8.407 1.137 -3.238 1.00 0.00 O ATOM 0 H TYR A 15 3.889 3.685 -1.003 1.00 0.00 H new ATOM 0 HA TYR A 15 3.660 3.607 1.894 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.268 3.585 1.952 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.366 2.083 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 15 7.177 4.379 -0.349 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.734 0.421 0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.382 3.598 -2.339 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.940 -0.357 -1.665 1.00 0.00 H new ATOM 0 HH TYR A 15 8.257 0.176 -3.356 1.00 0.00 H new ATOM 225 N THR A 16 3.784 5.745 -0.088 1.00 0.00 N ATOM 226 CA THR A 16 3.850 7.150 -0.450 1.00 0.00 C ATOM 227 C THR A 16 3.132 7.979 0.617 1.00 0.00 C ATOM 228 O THR A 16 2.279 7.448 1.325 1.00 0.00 O ATOM 229 CB THR A 16 3.174 7.357 -1.824 1.00 0.00 C ATOM 230 OG1 THR A 16 2.887 6.075 -2.406 1.00 0.00 O ATOM 231 CG2 THR A 16 4.068 8.148 -2.769 1.00 0.00 C ATOM 0 H THR A 16 3.056 5.228 -0.582 1.00 0.00 H new ATOM 0 HA THR A 16 4.890 7.469 -0.513 1.00 0.00 H new ATOM 0 HB THR A 16 2.254 7.922 -1.672 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.010 5.764 -2.097 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.563 8.276 -3.726 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.279 9.126 -2.337 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.003 7.609 -2.921 1.00 0.00 H new ATOM 239 N PRO A 17 3.456 9.277 0.773 1.00 0.00 N ATOM 240 CA PRO A 17 2.803 10.121 1.777 1.00 0.00 C ATOM 241 C PRO A 17 1.283 10.071 1.634 1.00 0.00 C ATOM 242 O PRO A 17 0.737 10.436 0.590 1.00 0.00 O ATOM 243 CB PRO A 17 3.337 11.522 1.472 1.00 0.00 C ATOM 244 CG PRO A 17 4.637 11.291 0.784 1.00 0.00 C ATOM 245 CD PRO A 17 4.475 10.014 0.006 1.00 0.00 C ATOM 0 HA PRO A 17 3.012 9.801 2.798 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.647 12.079 0.838 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.470 12.102 2.385 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.881 12.122 0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.450 11.208 1.505 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.149 10.205 -1.017 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.411 9.459 -0.056 1.00 0.00 H new ATOM 253 N ARG A 18 0.623 9.579 2.684 1.00 0.00 N ATOM 254 CA ARG A 18 -0.827 9.411 2.713 1.00 0.00 C ATOM 255 C ARG A 18 -1.221 8.299 1.735 1.00 0.00 C ATOM 256 O ARG A 18 -2.169 8.420 0.970 1.00 0.00 O ATOM 257 CB ARG A 18 -1.551 10.737 2.404 1.00 0.00 C ATOM 258 CG ARG A 18 -3.068 10.703 2.621 1.00 0.00 C ATOM 259 CD ARG A 18 -3.837 10.790 1.306 1.00 0.00 C ATOM 260 NE ARG A 18 -5.233 10.354 1.443 1.00 0.00 N ATOM 261 CZ ARG A 18 -5.627 9.071 1.444 1.00 0.00 C ATOM 262 NH1 ARG A 18 -4.746 8.099 1.264 1.00 0.00 N ATOM 263 NH2 ARG A 18 -6.908 8.765 1.607 1.00 0.00 N ATOM 0 H ARG A 18 1.086 9.284 3.544 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.138 9.120 3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.126 11.522 3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.352 11.011 1.368 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.339 9.783 3.139 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.360 11.531 3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.814 11.817 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.339 10.175 0.556 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.949 11.073 1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.761 8.323 1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.052 7.126 1.266 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.597 9.506 1.732 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.203 7.789 1.607 1.00 0.00 H new ATOM 277 N CYS A 19 -0.464 7.213 1.766 1.00 0.00 N ATOM 278 CA CYS A 19 -0.713 6.073 0.903 1.00 0.00 C ATOM 279 C CYS A 19 -0.221 4.803 1.581 1.00 0.00 C ATOM 280 O CYS A 19 0.912 4.747 2.061 1.00 0.00 O ATOM 281 CB CYS A 19 -0.017 6.264 -0.443 1.00 0.00 C ATOM 282 SG CYS A 19 0.059 4.758 -1.465 1.00 0.00 S ATOM 0 H CYS A 19 0.336 7.099 2.388 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.785 5.988 0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.537 7.042 -1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.997 6.622 -0.267 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.111 4.193 -1.493 1.00 0.00 H new ATOM 287 N SER A 20 -1.070 3.791 1.636 1.00 0.00 N ATOM 288 CA SER A 20 -0.704 2.542 2.274 1.00 0.00 C ATOM 289 C SER A 20 -1.277 1.348 1.555 1.00 0.00 C ATOM 290 O SER A 20 -2.456 1.313 1.195 1.00 0.00 O ATOM 291 CB SER A 20 -1.153 2.542 3.730 1.00 0.00 C ATOM 292 OG SER A 20 -2.067 3.598 3.985 1.00 0.00 O ATOM 0 H SER A 20 -2.013 3.811 1.248 1.00 0.00 H new ATOM 0 HA SER A 20 0.382 2.461 2.229 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.621 1.587 3.969 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.285 2.644 4.381 1.00 0.00 H new ATOM 0 HG SER A 20 -2.340 3.574 4.926 1.00 0.00 H new ATOM 298 N CYS A 21 -0.431 0.354 1.365 1.00 0.00 N ATOM 299 CA CYS A 21 -0.854 -0.857 0.715 1.00 0.00 C ATOM 300 C CYS A 21 -1.348 -1.855 1.744 1.00 0.00 C ATOM 301 O CYS A 21 -0.574 -2.609 2.336 1.00 0.00 O ATOM 302 CB CYS A 21 0.249 -1.478 -0.150 1.00 0.00 C ATOM 303 SG CYS A 21 -0.189 -3.138 -0.751 1.00 0.00 S ATOM 0 H CYS A 21 0.548 0.367 1.652 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.671 -0.594 0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.448 -0.827 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.171 -1.536 0.429 1.00 0.00 H new ATOM 308 N SER A 22 -2.649 -1.861 1.926 1.00 0.00 N ATOM 309 CA SER A 22 -3.302 -2.759 2.833 1.00 0.00 C ATOM 310 C SER A 22 -3.611 -4.031 2.068 1.00 0.00 C ATOM 311 O SER A 22 -4.754 -4.273 1.682 1.00 0.00 O ATOM 312 CB SER A 22 -4.576 -2.108 3.356 1.00 0.00 C ATOM 313 OG SER A 22 -4.293 -0.861 3.972 1.00 0.00 O ATOM 0 H SER A 22 -3.286 -1.231 1.439 1.00 0.00 H new ATOM 0 HA SER A 22 -2.670 -2.991 3.691 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.277 -1.961 2.535 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.059 -2.771 4.074 1.00 0.00 H new ATOM 0 HG SER A 22 -5.126 -0.461 4.298 1.00 0.00 H new ATOM 319 N TYR A 23 -2.538 -4.782 1.808 1.00 0.00 N ATOM 320 CA TYR A 23 -2.555 -6.027 1.039 1.00 0.00 C ATOM 321 C TYR A 23 -3.914 -6.725 1.053 1.00 0.00 C ATOM 322 O TYR A 23 -4.411 -7.128 2.106 1.00 0.00 O ATOM 323 CB TYR A 23 -1.483 -6.970 1.595 1.00 0.00 C ATOM 324 CG TYR A 23 -1.190 -8.168 0.718 1.00 0.00 C ATOM 325 CD1 TYR A 23 -0.890 -8.010 -0.627 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.201 -9.456 1.241 1.00 0.00 C ATOM 327 CE1 TYR A 23 -0.612 -9.100 -1.428 1.00 0.00 C ATOM 328 CE2 TYR A 23 -0.921 -10.550 0.445 1.00 0.00 C ATOM 329 CZ TYR A 23 -0.628 -10.367 -0.888 1.00 0.00 C ATOM 330 OH TYR A 23 -0.344 -11.452 -1.686 1.00 0.00 O ATOM 0 H TYR A 23 -1.605 -4.532 2.137 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.349 -5.770 -0.000 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.561 -6.407 1.740 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.800 -7.322 2.577 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.874 -7.018 -1.055 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.432 -9.604 2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.383 -8.960 -2.474 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.932 -11.544 0.866 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.396 -12.273 -1.153 1.00 0.00 H new ATOM 340 N PRO A 24 -4.536 -6.862 -0.128 1.00 0.00 N ATOM 341 CA PRO A 24 -3.989 -6.405 -1.396 1.00 0.00 C ATOM 342 C PRO A 24 -4.653 -5.129 -1.945 1.00 0.00 C ATOM 343 O PRO A 24 -4.909 -5.038 -3.150 1.00 0.00 O ATOM 344 CB PRO A 24 -4.346 -7.594 -2.284 1.00 0.00 C ATOM 345 CG PRO A 24 -5.658 -8.101 -1.738 1.00 0.00 C ATOM 346 CD PRO A 24 -5.828 -7.503 -0.353 1.00 0.00 C ATOM 0 HA PRO A 24 -2.935 -6.137 -1.329 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.441 -7.294 -3.328 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.576 -8.364 -2.243 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.484 -7.809 -2.387 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.660 -9.190 -1.690 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.649 -6.786 -0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.039 -8.266 0.396 1.00 0.00 H new ATOM 354 N VAL A 25 -4.937 -4.144 -1.094 1.00 0.00 N ATOM 355 CA VAL A 25 -5.575 -2.919 -1.570 1.00 0.00 C ATOM 356 C VAL A 25 -4.783 -1.692 -1.156 1.00 0.00 C ATOM 357 O VAL A 25 -4.382 -1.553 -0.009 1.00 0.00 O ATOM 358 CB VAL A 25 -7.011 -2.753 -1.036 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.797 -1.779 -1.903 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.729 -4.091 -0.934 1.00 0.00 C ATOM 0 H VAL A 25 -4.741 -4.168 -0.093 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.606 -3.008 -2.656 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.944 -2.341 -0.029 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.808 -1.676 -1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.304 -0.807 -1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.842 -2.156 -2.925 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.738 -3.934 -0.554 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.780 -4.553 -1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.183 -4.746 -0.255 1.00 0.00 H new ATOM 370 N CYS A 26 -4.579 -0.800 -2.096 1.00 0.00 N ATOM 371 CA CYS A 26 -3.844 0.427 -1.845 1.00 0.00 C ATOM 372 C CYS A 26 -4.817 1.583 -1.630 1.00 0.00 C ATOM 373 O CYS A 26 -5.735 1.777 -2.431 1.00 0.00 O ATOM 374 CB CYS A 26 -2.925 0.720 -3.030 1.00 0.00 C ATOM 375 SG CYS A 26 -1.750 2.074 -2.755 1.00 0.00 S ATOM 0 H CYS A 26 -4.914 -0.899 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.240 0.311 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.367 -0.184 -3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.538 0.959 -3.899 1.00 0.00 H new ATOM 380 N LYS A 27 -4.631 2.338 -0.555 1.00 0.00 N ATOM 381 CA LYS A 27 -5.497 3.461 -0.242 1.00 0.00 C ATOM 382 C LYS A 27 -4.721 4.534 0.507 1.00 0.00 C ATOM 383 O LYS A 27 -5.309 5.597 0.800 1.00 0.00 O ATOM 384 CB LYS A 27 -6.686 3.000 0.601 1.00 0.00 C ATOM 385 CG LYS A 27 -7.789 2.332 -0.205 1.00 0.00 C ATOM 386 CD LYS A 27 -8.386 3.284 -1.230 1.00 0.00 C ATOM 387 CE LYS A 27 -9.195 2.539 -2.279 1.00 0.00 C ATOM 388 NZ LYS A 27 -8.342 1.620 -3.083 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.528 4.304 0.792 1.00 0.00 O ATOM 0 H LYS A 27 -3.880 2.189 0.119 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.868 3.879 -1.178 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.332 2.304 1.361 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.102 3.860 1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.389 1.454 -0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.572 1.983 0.468 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.024 4.010 -0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.587 3.845 -1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.985 1.968 -1.791 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.681 3.256 -2.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.493 1.803 -4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.342 1.780 -2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.595 0.634 -2.868 1.00 0.00 H new