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 180:sc= 0.0031 USER MOD Set 1.2: A 19 CYS SG : rot 180:sc=-7.77e-05 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.033 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -1.83! (180deg=-2.53!) USER MOD Single : A 13 LYS NZ :NH3+ 143:sc= 1.32 (180deg=0.775) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.036 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+ -169:sc= -0.0355 (180deg=-0.25) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.532 2.169 -6.165 1.00 0.00 N ATOM 72 CA GLU A 7 -5.427 0.937 -6.931 1.00 0.00 C ATOM 73 C GLU A 7 -5.144 -0.249 -6.017 1.00 0.00 C ATOM 74 O GLU A 7 -4.848 -0.085 -4.830 1.00 0.00 O ATOM 75 CB GLU A 7 -4.314 1.047 -7.974 1.00 0.00 C ATOM 76 CG GLU A 7 -2.943 1.263 -7.361 1.00 0.00 C ATOM 77 CD GLU A 7 -1.826 1.206 -8.379 1.00 0.00 C ATOM 78 OE1 GLU A 7 -1.742 2.103 -9.233 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.021 0.257 -8.316 1.00 0.00 O ATOM 0 HA GLU A 7 -6.380 0.778 -7.435 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.297 0.138 -8.576 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.538 1.873 -8.649 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.923 2.231 -6.861 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.769 0.506 -6.596 1.00 0.00 H new ATOM 86 N THR A 8 -5.230 -1.436 -6.588 1.00 0.00 N ATOM 87 CA THR A 8 -4.979 -2.670 -5.862 1.00 0.00 C ATOM 88 C THR A 8 -3.485 -2.967 -5.799 1.00 0.00 C ATOM 89 O THR A 8 -2.733 -2.601 -6.701 1.00 0.00 O ATOM 90 CB THR A 8 -5.720 -3.847 -6.520 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.547 -3.793 -7.943 1.00 0.00 O ATOM 92 CG2 THR A 8 -7.203 -3.811 -6.181 1.00 0.00 C ATOM 0 H THR A 8 -5.476 -1.573 -7.568 1.00 0.00 H new ATOM 0 HA THR A 8 -5.353 -2.543 -4.846 1.00 0.00 H new ATOM 0 HB THR A 8 -5.301 -4.777 -6.136 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.019 -4.545 -8.359 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.706 -4.653 -6.657 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.331 -3.876 -5.100 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.636 -2.878 -6.542 1.00 0.00 H new ATOM 100 N CYS A 9 -3.056 -3.618 -4.732 1.00 0.00 N ATOM 101 CA CYS A 9 -1.656 -3.942 -4.554 1.00 0.00 C ATOM 102 C CYS A 9 -1.499 -5.203 -3.711 1.00 0.00 C ATOM 103 O CYS A 9 -1.567 -5.164 -2.485 1.00 0.00 O ATOM 104 CB CYS A 9 -0.945 -2.753 -3.905 1.00 0.00 C ATOM 105 SG CYS A 9 0.758 -3.073 -3.350 1.00 0.00 S ATOM 0 H CYS A 9 -3.662 -3.933 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.202 -4.140 -5.525 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.928 -1.928 -4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.533 -2.423 -3.048 1.00 0.00 H new ATOM 110 N PHE A 10 -1.307 -6.323 -4.386 1.00 0.00 N ATOM 111 CA PHE A 10 -1.149 -7.610 -3.728 1.00 0.00 C ATOM 112 C PHE A 10 0.298 -7.830 -3.278 1.00 0.00 C ATOM 113 O PHE A 10 0.925 -8.828 -3.650 1.00 0.00 O ATOM 114 CB PHE A 10 -1.584 -8.737 -4.670 1.00 0.00 C ATOM 115 CG PHE A 10 -3.067 -8.795 -4.925 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.731 -7.726 -5.508 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.795 -9.926 -4.588 1.00 0.00 C ATOM 118 CE1 PHE A 10 -5.091 -7.783 -5.747 1.00 0.00 C ATOM 119 CE2 PHE A 10 -5.153 -9.989 -4.826 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.803 -8.916 -5.406 1.00 0.00 C ATOM 0 H PHE A 10 -1.256 -6.367 -5.404 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.782 -7.617 -2.841 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.068 -8.618 -5.623 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.262 -9.690 -4.250 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.179 -6.838 -5.778 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.293 -10.768 -4.134 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.596 -6.943 -6.200 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.708 -10.876 -4.559 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.866 -8.964 -5.592 1.00 0.00 H new ATOM 130 N LYS A 11 0.822 -6.899 -2.481 1.00 0.00 N ATOM 131 CA LYS A 11 2.192 -6.989 -1.977 1.00 0.00 C ATOM 132 C LYS A 11 2.525 -5.760 -1.128 1.00 0.00 C ATOM 133 O LYS A 11 1.880 -5.518 -0.111 1.00 0.00 O ATOM 134 CB LYS A 11 3.182 -7.130 -3.138 1.00 0.00 C ATOM 135 CG LYS A 11 4.520 -7.734 -2.738 1.00 0.00 C ATOM 136 CD LYS A 11 5.272 -8.278 -3.946 1.00 0.00 C ATOM 137 CE LYS A 11 4.776 -9.665 -4.354 1.00 0.00 C ATOM 138 NZ LYS A 11 3.347 -9.666 -4.788 1.00 0.00 N ATOM 0 H LYS A 11 0.316 -6.070 -2.169 1.00 0.00 H new ATOM 0 HA LYS A 11 2.276 -7.876 -1.349 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.732 -7.750 -3.913 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.355 -6.147 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.127 -6.978 -2.241 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.357 -8.536 -2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.156 -7.591 -4.784 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.337 -8.327 -3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.397 -10.043 -5.166 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.896 -10.350 -3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.118 -10.581 -5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.733 -9.514 -3.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.193 -8.904 -5.478 1.00 0.00 H new ATOM 152 N PHE A 12 3.524 -4.992 -1.554 1.00 0.00 N ATOM 153 CA PHE A 12 3.937 -3.792 -0.842 1.00 0.00 C ATOM 154 C PHE A 12 4.558 -2.797 -1.821 1.00 0.00 C ATOM 155 O PHE A 12 5.751 -2.515 -1.764 1.00 0.00 O ATOM 156 CB PHE A 12 4.930 -4.141 0.270 1.00 0.00 C ATOM 157 CG PHE A 12 5.135 -3.031 1.261 1.00 0.00 C ATOM 158 CD1 PHE A 12 4.053 -2.311 1.741 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.405 -2.707 1.710 1.00 0.00 C ATOM 160 CE1 PHE A 12 4.234 -1.287 2.652 1.00 0.00 C ATOM 161 CE2 PHE A 12 6.592 -1.685 2.621 1.00 0.00 C ATOM 162 CZ PHE A 12 5.505 -0.975 3.093 1.00 0.00 C ATOM 0 H PHE A 12 4.065 -5.184 -2.397 1.00 0.00 H new ATOM 0 HA PHE A 12 3.060 -3.336 -0.383 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.576 -5.027 0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.889 -4.399 -0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.057 -2.552 1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.258 -3.259 1.344 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.383 -0.732 3.018 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.587 -1.442 2.964 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.649 -0.177 3.806 1.00 0.00 H new ATOM 172 N LYS A 13 3.749 -2.290 -2.741 1.00 0.00 N ATOM 173 CA LYS A 13 4.243 -1.352 -3.743 1.00 0.00 C ATOM 174 C LYS A 13 4.152 0.091 -3.263 1.00 0.00 C ATOM 175 O LYS A 13 5.098 0.861 -3.398 1.00 0.00 O ATOM 176 CB LYS A 13 3.472 -1.511 -5.058 1.00 0.00 C ATOM 177 CG LYS A 13 3.922 -0.546 -6.149 1.00 0.00 C ATOM 178 CD LYS A 13 3.327 -0.898 -7.506 1.00 0.00 C ATOM 179 CE LYS A 13 1.805 -0.870 -7.493 1.00 0.00 C ATOM 180 NZ LYS A 13 1.264 0.495 -7.248 1.00 0.00 N ATOM 0 H LYS A 13 2.756 -2.509 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 13 5.294 -1.586 -3.911 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.590 -2.533 -5.417 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.409 -1.361 -4.867 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.630 0.469 -5.878 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.010 -0.558 -6.217 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.695 -0.197 -8.255 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.668 -1.890 -7.804 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.429 -1.241 -8.447 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.439 -1.547 -6.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.405 0.636 -7.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.032 0.601 -6.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.977 1.204 -7.515 1.00 0.00 H new ATOM 194 N CYS A 14 3.004 0.457 -2.731 1.00 0.00 N ATOM 195 CA CYS A 14 2.789 1.815 -2.261 1.00 0.00 C ATOM 196 C CYS A 14 3.197 1.956 -0.797 1.00 0.00 C ATOM 197 O CYS A 14 2.912 1.080 0.022 1.00 0.00 O ATOM 198 CB CYS A 14 1.320 2.191 -2.432 1.00 0.00 C ATOM 199 SG CYS A 14 0.556 1.560 -3.964 1.00 0.00 S ATOM 0 H CYS A 14 2.204 -0.165 -2.612 1.00 0.00 H new ATOM 0 HA CYS A 14 3.408 2.489 -2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.759 1.813 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.231 3.277 -2.416 1.00 0.00 H new ATOM 204 N TYR A 15 3.852 3.063 -0.476 1.00 0.00 N ATOM 205 CA TYR A 15 4.292 3.334 0.889 1.00 0.00 C ATOM 206 C TYR A 15 4.402 4.838 1.111 1.00 0.00 C ATOM 207 O TYR A 15 5.131 5.311 1.981 1.00 0.00 O ATOM 208 CB TYR A 15 5.623 2.626 1.191 1.00 0.00 C ATOM 209 CG TYR A 15 6.571 2.548 0.011 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.148 3.692 -0.530 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.892 1.320 -0.557 1.00 0.00 C ATOM 212 CE1 TYR A 15 8.014 3.613 -1.604 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.757 1.235 -1.630 1.00 0.00 C ATOM 214 CZ TYR A 15 8.315 2.383 -2.150 1.00 0.00 C ATOM 215 OH TYR A 15 9.176 2.301 -3.219 1.00 0.00 O ATOM 0 H TYR A 15 4.093 3.793 -1.146 1.00 0.00 H new ATOM 0 HA TYR A 15 3.550 2.937 1.581 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.121 3.148 2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.412 1.615 1.540 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.916 4.657 -0.104 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.458 0.418 -0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.453 4.511 -2.014 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.995 0.273 -2.060 1.00 0.00 H new ATOM 0 HH TYR A 15 9.282 1.363 -3.482 1.00 0.00 H new ATOM 225 N THR A 16 3.636 5.570 0.323 1.00 0.00 N ATOM 226 CA THR A 16 3.577 7.017 0.400 1.00 0.00 C ATOM 227 C THR A 16 2.503 7.410 1.416 1.00 0.00 C ATOM 228 O THR A 16 1.521 6.691 1.561 1.00 0.00 O ATOM 229 CB THR A 16 3.219 7.596 -0.990 1.00 0.00 C ATOM 230 OG1 THR A 16 3.696 6.712 -2.014 1.00 0.00 O ATOM 231 CG2 THR A 16 3.828 8.975 -1.199 1.00 0.00 C ATOM 0 H THR A 16 3.031 5.172 -0.396 1.00 0.00 H new ATOM 0 HA THR A 16 4.543 7.414 0.711 1.00 0.00 H new ATOM 0 HB THR A 16 2.134 7.691 -1.043 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.468 7.078 -2.894 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.554 9.348 -2.186 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.453 9.658 -0.436 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.913 8.908 -1.125 1.00 0.00 H new ATOM 239 N PRO A 17 2.653 8.528 2.148 1.00 0.00 N ATOM 240 CA PRO A 17 1.646 8.943 3.129 1.00 0.00 C ATOM 241 C PRO A 17 0.265 9.083 2.473 1.00 0.00 C ATOM 242 O PRO A 17 0.092 9.882 1.549 1.00 0.00 O ATOM 243 CB PRO A 17 2.160 10.299 3.637 1.00 0.00 C ATOM 244 CG PRO A 17 3.214 10.719 2.664 1.00 0.00 C ATOM 245 CD PRO A 17 3.790 9.454 2.096 1.00 0.00 C ATOM 0 HA PRO A 17 1.518 8.218 3.933 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.354 11.032 3.683 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.568 10.211 4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.790 11.342 1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.985 11.310 3.157 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.150 9.595 1.077 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.633 9.093 2.685 1.00 0.00 H new ATOM 253 N ARG A 18 -0.686 8.262 2.942 1.00 0.00 N ATOM 254 CA ARG A 18 -2.056 8.210 2.412 1.00 0.00 C ATOM 255 C ARG A 18 -2.047 7.545 1.027 1.00 0.00 C ATOM 256 O ARG A 18 -2.916 7.757 0.183 1.00 0.00 O ATOM 257 CB ARG A 18 -2.697 9.607 2.385 1.00 0.00 C ATOM 258 CG ARG A 18 -4.160 9.617 1.947 1.00 0.00 C ATOM 259 CD ARG A 18 -4.953 8.485 2.589 1.00 0.00 C ATOM 260 NE ARG A 18 -5.159 8.679 4.025 1.00 0.00 N ATOM 261 CZ ARG A 18 -5.336 7.678 4.891 1.00 0.00 C ATOM 262 NH1 ARG A 18 -5.184 6.415 4.498 1.00 0.00 N ATOM 263 NH2 ARG A 18 -5.643 7.937 6.159 1.00 0.00 N ATOM 0 H ARG A 18 -0.524 7.609 3.708 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.674 7.604 3.074 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.624 10.047 3.380 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.124 10.244 1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.612 10.573 2.212 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.215 9.529 0.862 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.921 8.401 2.096 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.430 7.543 2.426 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.168 9.633 4.385 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.931 6.208 3.532 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.320 5.654 5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.744 8.902 6.472 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.778 7.170 6.818 1.00 0.00 H new ATOM 277 N CYS A 19 -1.038 6.721 0.835 1.00 0.00 N ATOM 278 CA CYS A 19 -0.836 5.969 -0.387 1.00 0.00 C ATOM 279 C CYS A 19 -0.053 4.712 -0.016 1.00 0.00 C ATOM 280 O CYS A 19 1.031 4.449 -0.539 1.00 0.00 O ATOM 281 CB CYS A 19 -0.072 6.824 -1.405 1.00 0.00 C ATOM 282 SG CYS A 19 0.057 6.120 -3.083 1.00 0.00 S ATOM 0 H CYS A 19 -0.320 6.551 1.539 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.785 5.693 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.559 7.797 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.935 6.998 -1.025 1.00 0.00 H new ATOM 0 HG CYS A 19 0.721 6.936 -3.846 1.00 0.00 H new ATOM 287 N SER A 20 -0.592 3.974 0.943 1.00 0.00 N ATOM 288 CA SER A 20 0.054 2.779 1.453 1.00 0.00 C ATOM 289 C SER A 20 -0.553 1.510 0.873 1.00 0.00 C ATOM 290 O SER A 20 -1.772 1.380 0.774 1.00 0.00 O ATOM 291 CB SER A 20 -0.070 2.757 2.976 1.00 0.00 C ATOM 292 OG SER A 20 -0.728 3.926 3.447 1.00 0.00 O ATOM 0 H SER A 20 -1.486 4.187 1.386 1.00 0.00 H new ATOM 0 HA SER A 20 1.102 2.807 1.154 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.625 1.872 3.287 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.921 2.686 3.425 1.00 0.00 H new ATOM 0 HG SER A 20 -0.798 3.891 4.424 1.00 0.00 H new ATOM 298 N CYS A 21 0.302 0.564 0.517 1.00 0.00 N ATOM 299 CA CYS A 21 -0.150 -0.707 -0.019 1.00 0.00 C ATOM 300 C CYS A 21 -0.682 -1.574 1.115 1.00 0.00 C ATOM 301 O CYS A 21 0.030 -2.409 1.672 1.00 0.00 O ATOM 302 CB CYS A 21 0.982 -1.420 -0.775 1.00 0.00 C ATOM 303 SG CYS A 21 0.569 -3.110 -1.328 1.00 0.00 S ATOM 0 H CYS A 21 1.315 0.654 0.591 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.953 -0.526 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.255 -0.822 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.860 -1.466 -0.131 1.00 0.00 H new ATOM 308 N SER A 22 -1.942 -1.365 1.446 1.00 0.00 N ATOM 309 CA SER A 22 -2.599 -2.097 2.485 1.00 0.00 C ATOM 310 C SER A 22 -3.209 -3.336 1.868 1.00 0.00 C ATOM 311 O SER A 22 -4.401 -3.358 1.562 1.00 0.00 O ATOM 312 CB SER A 22 -3.664 -1.213 3.123 1.00 0.00 C ATOM 313 OG SER A 22 -3.082 -0.056 3.706 1.00 0.00 O ATOM 0 H SER A 22 -2.535 -0.672 0.989 1.00 0.00 H new ATOM 0 HA SER A 22 -1.898 -2.394 3.265 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.395 -0.917 2.370 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.202 -1.777 3.885 1.00 0.00 H new ATOM 0 HG SER A 22 -3.785 0.497 4.108 1.00 0.00 H new ATOM 319 N TYR A 23 -2.343 -4.327 1.645 1.00 0.00 N ATOM 320 CA TYR A 23 -2.695 -5.598 1.016 1.00 0.00 C ATOM 321 C TYR A 23 -4.157 -5.975 1.234 1.00 0.00 C ATOM 322 O TYR A 23 -4.613 -6.131 2.367 1.00 0.00 O ATOM 323 CB TYR A 23 -1.785 -6.701 1.564 1.00 0.00 C ATOM 324 CG TYR A 23 -2.014 -8.058 0.937 1.00 0.00 C ATOM 325 CD1 TYR A 23 -1.846 -8.252 -0.426 1.00 0.00 C ATOM 326 CD2 TYR A 23 -2.401 -9.145 1.711 1.00 0.00 C ATOM 327 CE1 TYR A 23 -2.058 -9.489 -1.003 1.00 0.00 C ATOM 328 CE2 TYR A 23 -2.615 -10.385 1.142 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.440 -10.552 -0.215 1.00 0.00 C ATOM 330 OH TYR A 23 -2.651 -11.784 -0.788 1.00 0.00 O ATOM 0 H TYR A 23 -1.358 -4.265 1.903 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.553 -5.485 -0.059 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.746 -6.411 1.408 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.935 -6.780 2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.544 -7.422 -1.047 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.537 -9.018 2.775 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.925 -9.622 -2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.918 -11.220 1.757 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.914 -12.426 -0.096 1.00 0.00 H new ATOM 340 N PRO A 24 -4.913 -6.103 0.135 1.00 0.00 N ATOM 341 CA PRO A 24 -4.411 -5.928 -1.220 1.00 0.00 C ATOM 342 C PRO A 24 -4.815 -4.602 -1.894 1.00 0.00 C ATOM 343 O PRO A 24 -5.128 -4.600 -3.086 1.00 0.00 O ATOM 344 CB PRO A 24 -5.119 -7.087 -1.912 1.00 0.00 C ATOM 345 CG PRO A 24 -6.459 -7.180 -1.228 1.00 0.00 C ATOM 346 CD PRO A 24 -6.330 -6.466 0.105 1.00 0.00 C ATOM 0 HA PRO A 24 -3.322 -5.907 -1.260 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.232 -6.901 -2.980 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.556 -8.014 -1.807 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.236 -6.719 -1.838 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.745 -8.221 -1.081 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.975 -5.589 0.159 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.601 -7.113 0.940 1.00 0.00 H new ATOM 354 N VAL A 25 -4.820 -3.478 -1.171 1.00 0.00 N ATOM 355 CA VAL A 25 -5.214 -2.203 -1.787 1.00 0.00 C ATOM 356 C VAL A 25 -4.368 -1.044 -1.276 1.00 0.00 C ATOM 357 O VAL A 25 -4.090 -0.941 -0.090 1.00 0.00 O ATOM 358 CB VAL A 25 -6.693 -1.846 -1.508 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.173 -0.754 -2.452 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.601 -3.066 -1.595 1.00 0.00 C ATOM 0 H VAL A 25 -4.564 -3.421 -0.185 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.062 -2.345 -2.857 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.746 -1.472 -0.486 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.216 -0.520 -2.237 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.564 0.140 -2.314 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.084 -1.098 -3.482 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.630 -2.769 -1.392 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.538 -3.496 -2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.286 -3.807 -0.861 1.00 0.00 H new ATOM 370 N CYS A 26 -3.997 -0.155 -2.178 1.00 0.00 N ATOM 371 CA CYS A 26 -3.219 1.015 -1.825 1.00 0.00 C ATOM 372 C CYS A 26 -4.148 2.162 -1.416 1.00 0.00 C ATOM 373 O CYS A 26 -4.909 2.676 -2.242 1.00 0.00 O ATOM 374 CB CYS A 26 -2.349 1.420 -3.012 1.00 0.00 C ATOM 375 SG CYS A 26 -0.914 0.329 -3.293 1.00 0.00 S ATOM 0 H CYS A 26 -4.225 -0.223 -3.170 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.574 0.783 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.964 1.432 -3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.992 2.438 -2.856 1.00 0.00 H new ATOM 380 N LYS A 27 -4.092 2.549 -0.145 1.00 0.00 N ATOM 381 CA LYS A 27 -4.939 3.617 0.372 1.00 0.00 C ATOM 382 C LYS A 27 -4.257 4.318 1.554 1.00 0.00 C ATOM 383 O LYS A 27 -4.859 5.255 2.129 1.00 0.00 O ATOM 384 CB LYS A 27 -6.299 3.029 0.787 1.00 0.00 C ATOM 385 CG LYS A 27 -7.358 4.064 1.138 1.00 0.00 C ATOM 386 CD LYS A 27 -7.650 4.989 -0.032 1.00 0.00 C ATOM 387 CE LYS A 27 -8.641 6.072 0.355 1.00 0.00 C ATOM 388 NZ LYS A 27 -9.923 5.497 0.849 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.121 3.926 1.898 1.00 0.00 O ATOM 0 H LYS A 27 -3.466 2.137 0.547 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.100 4.363 -0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.674 2.407 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.150 2.375 1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.275 3.558 1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.023 4.652 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.723 5.448 -0.376 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.048 4.410 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.205 6.705 1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.837 6.710 -0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.635 6.251 0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.258 4.772 0.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.773 5.066 1.783 1.00 0.00 H new