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 22 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 145:sc= -1.86! (180deg=-4.37!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0415 USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= 0.0339 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 1.06 (180deg=0.97) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc=0.000632 USER MOD Single : A 19 CYS SG : rot 28:sc= 0.294 USER MOD Single : A 20 SER OG : rot 180:sc= -0.195 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.370 2.110 -6.906 1.00 0.00 N ATOM 72 CA GLU A 7 -4.845 0.906 -7.530 1.00 0.00 C ATOM 73 C GLU A 7 -4.678 -0.188 -6.484 1.00 0.00 C ATOM 74 O GLU A 7 -4.542 0.085 -5.288 1.00 0.00 O ATOM 75 CB GLU A 7 -3.516 1.179 -8.255 1.00 0.00 C ATOM 76 CG GLU A 7 -2.379 1.614 -7.343 1.00 0.00 C ATOM 77 CD GLU A 7 -1.230 2.279 -8.095 1.00 0.00 C ATOM 78 OE1 GLU A 7 -1.408 3.409 -8.608 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.133 1.677 -8.172 1.00 0.00 O ATOM 0 HA GLU A 7 -5.560 0.571 -8.282 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.214 0.276 -8.786 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.678 1.952 -9.006 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.765 2.307 -6.596 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.999 0.745 -6.806 1.00 0.00 H new ATOM 86 N THR A 8 -4.718 -1.420 -6.943 1.00 0.00 N ATOM 87 CA THR A 8 -4.596 -2.575 -6.070 1.00 0.00 C ATOM 88 C THR A 8 -3.137 -2.940 -5.821 1.00 0.00 C ATOM 89 O THR A 8 -2.255 -2.626 -6.624 1.00 0.00 O ATOM 90 CB THR A 8 -5.348 -3.784 -6.654 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.130 -3.857 -8.069 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.838 -3.681 -6.369 1.00 0.00 C ATOM 0 H THR A 8 -4.836 -1.653 -7.929 1.00 0.00 H new ATOM 0 HA THR A 8 -5.046 -2.306 -5.114 1.00 0.00 H new ATOM 0 HB THR A 8 -4.966 -4.688 -6.181 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.610 -4.629 -8.434 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.350 -4.546 -6.791 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.001 -3.653 -5.292 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.233 -2.770 -6.820 1.00 0.00 H new ATOM 100 N CYS A 9 -2.882 -3.598 -4.701 1.00 0.00 N ATOM 101 CA CYS A 9 -1.539 -3.995 -4.348 1.00 0.00 C ATOM 102 C CYS A 9 -1.547 -5.227 -3.460 1.00 0.00 C ATOM 103 O CYS A 9 -1.854 -5.152 -2.273 1.00 0.00 O ATOM 104 CB CYS A 9 -0.823 -2.855 -3.639 1.00 0.00 C ATOM 105 SG CYS A 9 0.814 -3.316 -3.005 1.00 0.00 S ATOM 0 H CYS A 9 -3.594 -3.867 -4.022 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.009 -4.238 -5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.715 -2.018 -4.329 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.440 -2.507 -2.811 1.00 0.00 H new ATOM 110 N PHE A 10 -1.207 -6.357 -4.044 1.00 0.00 N ATOM 111 CA PHE A 10 -1.160 -7.615 -3.323 1.00 0.00 C ATOM 112 C PHE A 10 0.261 -7.907 -2.829 1.00 0.00 C ATOM 113 O PHE A 10 0.722 -9.053 -2.882 1.00 0.00 O ATOM 114 CB PHE A 10 -1.639 -8.752 -4.232 1.00 0.00 C ATOM 115 CG PHE A 10 -3.100 -8.695 -4.595 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.629 -7.606 -5.272 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.946 -9.742 -4.259 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.969 -7.563 -5.608 1.00 0.00 C ATOM 119 CE2 PHE A 10 -5.286 -9.703 -4.592 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.799 -8.612 -5.267 1.00 0.00 C ATOM 0 H PHE A 10 -0.956 -6.431 -5.030 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.817 -7.541 -2.456 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.050 -8.738 -5.149 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.438 -9.703 -3.738 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.986 -6.781 -5.540 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.552 -10.598 -3.731 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.366 -6.709 -6.137 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.933 -10.525 -4.325 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.847 -8.580 -5.527 1.00 0.00 H new ATOM 130 N LYS A 11 0.960 -6.874 -2.353 1.00 0.00 N ATOM 131 CA LYS A 11 2.330 -7.033 -1.864 1.00 0.00 C ATOM 132 C LYS A 11 2.770 -5.794 -1.077 1.00 0.00 C ATOM 133 O LYS A 11 2.204 -5.488 -0.033 1.00 0.00 O ATOM 134 CB LYS A 11 3.289 -7.279 -3.038 1.00 0.00 C ATOM 135 CG LYS A 11 4.490 -8.159 -2.697 1.00 0.00 C ATOM 136 CD LYS A 11 4.119 -9.637 -2.668 1.00 0.00 C ATOM 137 CE LYS A 11 3.316 -10.006 -1.429 1.00 0.00 C ATOM 138 NZ LYS A 11 2.527 -11.250 -1.632 1.00 0.00 N ATOM 0 H LYS A 11 0.600 -5.921 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 11 2.358 -7.895 -1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.734 -7.743 -3.854 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.650 -6.318 -3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.279 -7.997 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.892 -7.866 -1.727 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.541 -9.882 -3.559 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.028 -10.238 -2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.992 -10.138 -0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.644 -9.187 -1.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.331 -11.691 -0.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.629 -11.019 -2.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.068 -11.912 -2.224 1.00 0.00 H new ATOM 152 N PHE A 12 3.782 -5.096 -1.592 1.00 0.00 N ATOM 153 CA PHE A 12 4.317 -3.885 -0.967 1.00 0.00 C ATOM 154 C PHE A 12 4.671 -2.888 -2.063 1.00 0.00 C ATOM 155 O PHE A 12 5.833 -2.549 -2.265 1.00 0.00 O ATOM 156 CB PHE A 12 5.566 -4.192 -0.126 1.00 0.00 C ATOM 157 CG PHE A 12 5.315 -5.087 1.057 1.00 0.00 C ATOM 158 CD1 PHE A 12 5.298 -6.466 0.914 1.00 0.00 C ATOM 159 CD2 PHE A 12 5.093 -4.546 2.312 1.00 0.00 C ATOM 160 CE1 PHE A 12 5.065 -7.287 1.999 1.00 0.00 C ATOM 161 CE2 PHE A 12 4.859 -5.361 3.403 1.00 0.00 C ATOM 162 CZ PHE A 12 4.845 -6.733 3.246 1.00 0.00 C ATOM 0 H PHE A 12 4.256 -5.355 -2.457 1.00 0.00 H new ATOM 0 HA PHE A 12 3.561 -3.471 -0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.315 -4.658 -0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.990 -3.253 0.228 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.469 -6.903 -0.059 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.103 -3.474 2.440 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.055 -8.360 1.874 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.687 -4.926 4.377 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.662 -7.373 4.097 1.00 0.00 H new ATOM 172 N LYS A 13 3.658 -2.468 -2.803 1.00 0.00 N ATOM 173 CA LYS A 13 3.853 -1.556 -3.921 1.00 0.00 C ATOM 174 C LYS A 13 3.783 -0.095 -3.498 1.00 0.00 C ATOM 175 O LYS A 13 4.677 0.693 -3.793 1.00 0.00 O ATOM 176 CB LYS A 13 2.791 -1.832 -4.993 1.00 0.00 C ATOM 177 CG LYS A 13 3.342 -2.037 -6.396 1.00 0.00 C ATOM 178 CD LYS A 13 2.267 -2.564 -7.338 1.00 0.00 C ATOM 179 CE LYS A 13 1.098 -1.593 -7.473 1.00 0.00 C ATOM 180 NZ LYS A 13 1.489 -0.340 -8.172 1.00 0.00 N ATOM 0 H LYS A 13 2.688 -2.745 -2.650 1.00 0.00 H new ATOM 0 HA LYS A 13 4.853 -1.732 -4.319 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.227 -2.719 -4.706 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.088 -0.999 -5.012 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.733 -1.094 -6.777 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.176 -2.738 -6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.703 -2.745 -8.320 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.901 -3.523 -6.970 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.288 -2.075 -8.020 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.713 -1.350 -6.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.648 0.254 -8.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.183 0.177 -7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.911 -0.574 -9.094 1.00 0.00 H new ATOM 194 N CYS A 14 2.702 0.267 -2.839 1.00 0.00 N ATOM 195 CA CYS A 14 2.499 1.639 -2.407 1.00 0.00 C ATOM 196 C CYS A 14 3.057 1.871 -1.008 1.00 0.00 C ATOM 197 O CYS A 14 2.971 1.003 -0.143 1.00 0.00 O ATOM 198 CB CYS A 14 1.009 1.969 -2.459 1.00 0.00 C ATOM 199 SG CYS A 14 0.243 1.566 -4.064 1.00 0.00 S ATOM 0 H CYS A 14 1.946 -0.371 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 14 3.040 2.302 -3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.494 1.422 -1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.871 3.030 -2.253 1.00 0.00 H new ATOM 204 N TYR A 15 3.630 3.048 -0.797 1.00 0.00 N ATOM 205 CA TYR A 15 4.205 3.413 0.493 1.00 0.00 C ATOM 206 C TYR A 15 4.275 4.931 0.616 1.00 0.00 C ATOM 207 O TYR A 15 5.126 5.484 1.307 1.00 0.00 O ATOM 208 CB TYR A 15 5.591 2.775 0.673 1.00 0.00 C ATOM 209 CG TYR A 15 6.455 2.786 -0.574 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.906 3.977 -1.132 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.820 1.594 -1.188 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.694 3.979 -2.266 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.610 1.589 -2.322 1.00 0.00 C ATOM 214 CZ TYR A 15 8.043 2.783 -2.857 1.00 0.00 C ATOM 215 OH TYR A 15 8.829 2.782 -3.987 1.00 0.00 O ATOM 0 H TYR A 15 3.710 3.774 -1.509 1.00 0.00 H new ATOM 0 HA TYR A 15 3.564 3.031 1.287 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.118 3.300 1.470 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.462 1.744 1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.636 4.916 -0.671 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.481 0.657 -0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.035 4.913 -2.688 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.887 0.654 -2.787 1.00 0.00 H new ATOM 0 HH TYR A 15 8.984 1.859 -4.277 1.00 0.00 H new ATOM 225 N THR A 16 3.347 5.580 -0.064 1.00 0.00 N ATOM 226 CA THR A 16 3.236 7.027 -0.065 1.00 0.00 C ATOM 227 C THR A 16 2.380 7.475 1.123 1.00 0.00 C ATOM 228 O THR A 16 1.469 6.752 1.518 1.00 0.00 O ATOM 229 CB THR A 16 2.576 7.480 -1.387 1.00 0.00 C ATOM 230 OG1 THR A 16 2.984 6.608 -2.453 1.00 0.00 O ATOM 231 CG2 THR A 16 2.949 8.912 -1.745 1.00 0.00 C ATOM 0 H THR A 16 2.643 5.113 -0.636 1.00 0.00 H new ATOM 0 HA THR A 16 4.226 7.475 0.021 1.00 0.00 H new ATOM 0 HB THR A 16 1.496 7.434 -1.249 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.563 6.896 -3.290 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.464 9.191 -2.681 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.620 9.583 -0.952 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.030 8.989 -1.859 1.00 0.00 H new ATOM 239 N PRO A 17 2.655 8.647 1.728 1.00 0.00 N ATOM 240 CA PRO A 17 1.870 9.131 2.868 1.00 0.00 C ATOM 241 C PRO A 17 0.376 9.155 2.545 1.00 0.00 C ATOM 242 O PRO A 17 -0.045 9.805 1.588 1.00 0.00 O ATOM 243 CB PRO A 17 2.394 10.552 3.087 1.00 0.00 C ATOM 244 CG PRO A 17 3.772 10.543 2.521 1.00 0.00 C ATOM 245 CD PRO A 17 3.740 9.578 1.368 1.00 0.00 C ATOM 0 HA PRO A 17 1.973 8.493 3.746 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.765 11.287 2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.403 10.811 4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.064 11.539 2.188 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.500 10.232 3.270 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.537 10.086 0.425 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.692 9.060 1.252 1.00 0.00 H new ATOM 253 N ARG A 18 -0.405 8.419 3.340 1.00 0.00 N ATOM 254 CA ARG A 18 -1.857 8.310 3.160 1.00 0.00 C ATOM 255 C ARG A 18 -2.193 7.540 1.870 1.00 0.00 C ATOM 256 O ARG A 18 -3.303 7.612 1.353 1.00 0.00 O ATOM 257 CB ARG A 18 -2.506 9.708 3.184 1.00 0.00 C ATOM 258 CG ARG A 18 -4.022 9.716 3.027 1.00 0.00 C ATOM 259 CD ARG A 18 -4.699 8.779 4.019 1.00 0.00 C ATOM 260 NE ARG A 18 -6.145 8.673 3.786 1.00 0.00 N ATOM 261 CZ ARG A 18 -6.697 8.056 2.733 1.00 0.00 C ATOM 262 NH1 ARG A 18 -5.941 7.428 1.837 1.00 0.00 N ATOM 263 NH2 ARG A 18 -8.020 8.053 2.588 1.00 0.00 N ATOM 0 H ARG A 18 -0.048 7.880 4.129 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.273 7.739 3.990 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.250 10.195 4.125 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.070 10.309 2.386 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.397 10.729 3.170 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.284 9.420 2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.248 7.789 3.947 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.522 9.137 5.033 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.770 9.097 4.471 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.927 7.412 1.947 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.375 6.962 1.040 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.610 8.519 3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.444 7.584 1.788 1.00 0.00 H new ATOM 277 N CYS A 19 -1.221 6.793 1.370 1.00 0.00 N ATOM 278 CA CYS A 19 -1.381 5.997 0.173 1.00 0.00 C ATOM 279 C CYS A 19 -0.422 4.807 0.214 1.00 0.00 C ATOM 280 O CYS A 19 0.475 4.679 -0.625 1.00 0.00 O ATOM 281 CB CYS A 19 -1.127 6.857 -1.055 1.00 0.00 C ATOM 282 SG CYS A 19 -2.609 7.712 -1.690 1.00 0.00 S ATOM 0 H CYS A 19 -0.294 6.725 1.790 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.401 5.616 0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.368 7.601 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.717 6.229 -1.846 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.443 7.918 -0.714 1.00 0.00 H new ATOM 287 N SER A 20 -0.590 3.948 1.212 1.00 0.00 N ATOM 288 CA SER A 20 0.281 2.794 1.368 1.00 0.00 C ATOM 289 C SER A 20 -0.374 1.535 0.852 1.00 0.00 C ATOM 290 O SER A 20 -1.583 1.470 0.653 1.00 0.00 O ATOM 291 CB SER A 20 0.696 2.613 2.827 1.00 0.00 C ATOM 292 OG SER A 20 1.606 1.536 2.986 1.00 0.00 O ATOM 0 H SER A 20 -1.318 4.029 1.921 1.00 0.00 H new ATOM 0 HA SER A 20 1.175 2.980 0.773 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.154 3.533 3.191 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.189 2.434 3.437 1.00 0.00 H new ATOM 0 HG SER A 20 1.851 1.451 3.931 1.00 0.00 H new ATOM 298 N CYS A 21 0.441 0.532 0.646 1.00 0.00 N ATOM 299 CA CYS A 21 -0.041 -0.740 0.160 1.00 0.00 C ATOM 300 C CYS A 21 -0.645 -1.541 1.302 1.00 0.00 C ATOM 301 O CYS A 21 0.019 -2.343 1.957 1.00 0.00 O ATOM 302 CB CYS A 21 1.059 -1.526 -0.569 1.00 0.00 C ATOM 303 SG CYS A 21 0.583 -3.228 -0.996 1.00 0.00 S ATOM 0 H CYS A 21 1.447 0.570 0.808 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.823 -0.550 -0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.329 -0.994 -1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.950 -1.554 0.059 1.00 0.00 H new ATOM 308 N SER A 22 -1.931 -1.319 1.510 1.00 0.00 N ATOM 309 CA SER A 22 -2.687 -2.006 2.528 1.00 0.00 C ATOM 310 C SER A 22 -3.328 -3.192 1.852 1.00 0.00 C ATOM 311 O SER A 22 -4.526 -3.171 1.561 1.00 0.00 O ATOM 312 CB SER A 22 -3.747 -1.070 3.119 1.00 0.00 C ATOM 313 OG SER A 22 -4.434 -1.667 4.206 1.00 0.00 O ATOM 0 H SER A 22 -2.479 -0.650 0.969 1.00 0.00 H new ATOM 0 HA SER A 22 -2.051 -2.329 3.353 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.271 -0.148 3.453 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.463 -0.797 2.344 1.00 0.00 H new ATOM 0 HG SER A 22 -5.100 -1.039 4.557 1.00 0.00 H new ATOM 319 N TYR A 23 -2.486 -4.172 1.527 1.00 0.00 N ATOM 320 CA TYR A 23 -2.897 -5.362 0.796 1.00 0.00 C ATOM 321 C TYR A 23 -4.322 -5.790 1.132 1.00 0.00 C ATOM 322 O TYR A 23 -4.721 -5.879 2.295 1.00 0.00 O ATOM 323 CB TYR A 23 -1.892 -6.508 1.015 1.00 0.00 C ATOM 324 CG TYR A 23 -2.065 -7.288 2.300 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.937 -8.367 2.367 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.353 -6.945 3.443 1.00 0.00 C ATOM 327 CE1 TYR A 23 -3.096 -9.083 3.536 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.506 -7.658 4.618 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.380 -8.727 4.657 1.00 0.00 C ATOM 330 OH TYR A 23 -2.551 -9.442 5.821 1.00 0.00 O ATOM 0 H TYR A 23 -1.495 -4.159 1.766 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.898 -5.108 -0.264 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.969 -7.200 0.177 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.884 -6.093 0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.500 -8.650 1.490 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.670 -6.109 3.413 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.779 -9.919 3.571 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.946 -7.381 5.499 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.976 -9.069 6.521 1.00 0.00 H new ATOM 340 N PRO A 24 -5.110 -6.021 0.086 1.00 0.00 N ATOM 341 CA PRO A 24 -4.645 -5.915 -1.284 1.00 0.00 C ATOM 342 C PRO A 24 -5.031 -4.602 -1.994 1.00 0.00 C ATOM 343 O PRO A 24 -5.372 -4.627 -3.180 1.00 0.00 O ATOM 344 CB PRO A 24 -5.372 -7.100 -1.906 1.00 0.00 C ATOM 345 CG PRO A 24 -6.695 -7.155 -1.193 1.00 0.00 C ATOM 346 CD PRO A 24 -6.511 -6.448 0.134 1.00 0.00 C ATOM 0 HA PRO A 24 -3.558 -5.916 -1.362 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.506 -6.963 -2.979 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.811 -8.024 -1.770 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.472 -6.670 -1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.008 -8.188 -1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.188 -5.600 0.237 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.702 -7.113 0.976 1.00 0.00 H new ATOM 354 N VAL A 25 -4.970 -3.452 -1.302 1.00 0.00 N ATOM 355 CA VAL A 25 -5.325 -2.172 -1.933 1.00 0.00 C ATOM 356 C VAL A 25 -4.495 -1.034 -1.351 1.00 0.00 C ATOM 357 O VAL A 25 -4.201 -1.015 -0.160 1.00 0.00 O ATOM 358 CB VAL A 25 -6.819 -1.796 -1.741 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.227 -0.695 -2.710 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.741 -2.998 -1.884 1.00 0.00 C ATOM 0 H VAL A 25 -4.684 -3.382 -0.325 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.125 -2.307 -2.996 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.925 -1.427 -0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.278 -0.447 -2.558 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.616 0.190 -2.533 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.080 -1.039 -3.734 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.775 -2.683 -1.741 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.627 -3.428 -2.879 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.483 -3.746 -1.134 1.00 0.00 H new ATOM 370 N CYS A 26 -4.129 -0.082 -2.186 1.00 0.00 N ATOM 371 CA CYS A 26 -3.354 1.054 -1.742 1.00 0.00 C ATOM 372 C CYS A 26 -4.257 2.112 -1.108 1.00 0.00 C ATOM 373 O CYS A 26 -5.171 2.626 -1.743 1.00 0.00 O ATOM 374 CB CYS A 26 -2.578 1.610 -2.925 1.00 0.00 C ATOM 375 SG CYS A 26 -1.364 0.426 -3.591 1.00 0.00 S ATOM 0 H CYS A 26 -4.358 -0.075 -3.180 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.647 0.742 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.277 1.889 -3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.062 2.520 -2.620 1.00 0.00 H new ATOM 380 N LYS A 27 -3.999 2.414 0.156 1.00 0.00 N ATOM 381 CA LYS A 27 -4.777 3.389 0.899 1.00 0.00 C ATOM 382 C LYS A 27 -3.913 3.975 2.008 1.00 0.00 C ATOM 383 O LYS A 27 -4.059 5.165 2.322 1.00 0.00 O ATOM 384 CB LYS A 27 -6.032 2.705 1.476 1.00 0.00 C ATOM 385 CG LYS A 27 -6.950 3.597 2.313 1.00 0.00 C ATOM 386 CD LYS A 27 -6.434 3.827 3.738 1.00 0.00 C ATOM 387 CE LYS A 27 -6.195 2.524 4.497 1.00 0.00 C ATOM 388 NZ LYS A 27 -4.866 1.916 4.191 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.126 3.203 2.601 1.00 0.00 O ATOM 0 H LYS A 27 -3.244 1.989 0.694 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.097 4.199 0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.611 2.294 0.649 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.714 1.864 2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.063 4.560 1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.940 3.145 2.361 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.504 4.394 3.696 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.153 4.435 4.286 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.266 2.714 5.568 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.982 1.813 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.489 1.458 5.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.974 1.208 3.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.208 2.658 3.878 1.00 0.00 H new