USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 35 ASN : amide:sc= -2.75 K(o=-2.1,f=-11!) USER MOD Set 1.2: A 37 SER OG : rot 106:sc= 0.627 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.44) USER MOD Single : A 18 THR OG1 : rot -36:sc= 0.186 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.755 K(o=-0.76,f=-2.8!) USER MOD Single : A 27 CYS SG : rot -50:sc= -0.186 USER MOD Single : A 30 GLN : amide:sc=-0.00442 X(o=-0.0044,f=-0.17) USER MOD Single : A 40 GLN : amide:sc= -0.0297 X(o=-0.03,f=0) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 3.228 10.660 -10.353 1.00 1.31 N ATOM 79 CA CYS A 7 3.087 11.380 -11.613 1.00 2.14 C ATOM 80 C CYS A 7 1.714 11.132 -12.231 1.00 24.34 C ATOM 81 O CYS A 7 0.826 10.568 -11.591 1.00 3.22 O ATOM 82 CB CYS A 7 4.183 10.957 -12.591 1.00 3.33 C ATOM 83 SG CYS A 7 5.842 10.843 -11.847 1.00 1.32 S ATOM 0 HA CYS A 7 3.185 12.446 -11.407 1.00 2.14 H new ATOM 0 HB2 CYS A 7 3.921 9.989 -13.017 1.00 3.33 H new ATOM 0 HB3 CYS A 7 4.214 11.670 -13.415 1.00 3.33 H new ATOM 88 N SER A 8 1.548 11.558 -13.479 1.00 52.40 N ATOM 89 CA SER A 8 0.283 11.385 -14.183 1.00 0.41 C ATOM 90 C SER A 8 0.403 10.313 -15.261 1.00 72.13 C ATOM 91 O SER A 8 1.382 9.566 -15.305 1.00 4.43 O ATOM 92 CB SER A 8 -0.161 12.708 -14.811 1.00 5.42 C ATOM 93 OG SER A 8 -1.428 13.106 -14.321 1.00 73.21 O ATOM 0 H SER A 8 2.273 12.025 -14.023 1.00 52.40 H new ATOM 0 HA SER A 8 -0.466 11.065 -13.459 1.00 0.41 H new ATOM 0 HB2 SER A 8 0.575 13.482 -14.594 1.00 5.42 H new ATOM 0 HB3 SER A 8 -0.204 12.603 -15.895 1.00 5.42 H new ATOM 0 HG SER A 8 -1.688 13.955 -14.737 1.00 73.21 H new ATOM 99 N LEU A 9 -0.600 10.241 -16.130 1.00 63.43 N ATOM 100 CA LEU A 9 -0.607 9.259 -17.209 1.00 53.22 C ATOM 101 C LEU A 9 0.128 9.792 -18.435 1.00 70.20 C ATOM 102 O LEU A 9 0.412 9.048 -19.373 1.00 22.34 O ATOM 103 CB LEU A 9 -2.046 8.895 -17.582 1.00 51.50 C ATOM 104 CG LEU A 9 -3.056 10.043 -17.565 1.00 1.52 C ATOM 105 CD1 LEU A 9 -2.588 11.178 -18.463 1.00 15.24 C ATOM 106 CD2 LEU A 9 -4.430 9.552 -17.996 1.00 24.52 C ATOM 0 H LEU A 9 -1.418 10.850 -16.108 1.00 63.43 H new ATOM 0 HA LEU A 9 -0.090 8.365 -16.858 1.00 53.22 H new ATOM 0 HB2 LEU A 9 -2.041 8.457 -18.580 1.00 51.50 H new ATOM 0 HB3 LEU A 9 -2.393 8.122 -16.896 1.00 51.50 H new ATOM 0 HG LEU A 9 -3.131 10.420 -16.545 1.00 1.52 H new ATOM 0 HD11 LEU A 9 -3.319 11.986 -18.439 1.00 15.24 H new ATOM 0 HD12 LEU A 9 -1.626 11.548 -18.110 1.00 15.24 H new ATOM 0 HD13 LEU A 9 -2.484 10.814 -19.485 1.00 15.24 H new ATOM 0 HD21 LEU A 9 -5.135 10.383 -17.978 1.00 24.52 H new ATOM 0 HD22 LEU A 9 -4.371 9.148 -19.007 1.00 24.52 H new ATOM 0 HD23 LEU A 9 -4.769 8.773 -17.313 1.00 24.52 H new ATOM 118 N GLY A 10 0.436 11.085 -18.418 1.00 4.24 N ATOM 119 CA GLY A 10 1.139 11.695 -19.533 1.00 73.02 C ATOM 120 C GLY A 10 2.433 12.359 -19.109 1.00 22.22 C ATOM 121 O GLY A 10 2.908 13.286 -19.766 1.00 22.00 O ATOM 0 H GLY A 10 0.212 11.721 -17.653 1.00 4.24 H new ATOM 0 HA2 GLY A 10 1.354 10.934 -20.283 1.00 73.02 H new ATOM 0 HA3 GLY A 10 0.492 12.435 -20.005 1.00 73.02 H new ATOM 125 N TYR A 11 3.005 11.888 -18.007 1.00 32.52 N ATOM 126 CA TYR A 11 4.250 12.446 -17.492 1.00 51.14 C ATOM 127 C TYR A 11 5.228 11.337 -17.114 1.00 72.01 C ATOM 128 O TYR A 11 4.839 10.182 -16.943 1.00 21.15 O ATOM 129 CB TYR A 11 3.973 13.333 -16.278 1.00 61.41 C ATOM 130 CG TYR A 11 3.088 14.520 -16.584 1.00 23.01 C ATOM 131 CD1 TYR A 11 1.738 14.351 -16.866 1.00 34.31 C ATOM 132 CD2 TYR A 11 3.602 15.810 -16.593 1.00 35.15 C ATOM 133 CE1 TYR A 11 0.926 15.433 -17.147 1.00 71.23 C ATOM 134 CE2 TYR A 11 2.797 16.898 -16.871 1.00 3.41 C ATOM 135 CZ TYR A 11 1.461 16.704 -17.148 1.00 54.42 C ATOM 136 OH TYR A 11 0.655 17.785 -17.427 1.00 50.12 O ATOM 0 H TYR A 11 2.626 11.120 -17.452 1.00 32.52 H new ATOM 0 HA TYR A 11 4.700 13.051 -18.279 1.00 51.14 H new ATOM 0 HB2 TYR A 11 3.504 12.732 -15.499 1.00 61.41 H new ATOM 0 HB3 TYR A 11 4.921 13.691 -15.877 1.00 61.41 H new ATOM 0 HD1 TYR A 11 1.316 13.357 -16.866 1.00 34.31 H new ATOM 0 HD2 TYR A 11 4.649 15.966 -16.379 1.00 35.15 H new ATOM 0 HE1 TYR A 11 -0.121 15.284 -17.365 1.00 71.23 H new ATOM 0 HE2 TYR A 11 3.212 17.895 -16.871 1.00 3.41 H new ATOM 0 HH TYR A 11 1.186 18.608 -17.386 1.00 50.12 H new ATOM 146 N PHE A 12 6.500 11.699 -16.984 1.00 1.32 N ATOM 147 CA PHE A 12 7.536 10.736 -16.626 1.00 54.11 C ATOM 148 C PHE A 12 8.618 11.394 -15.773 1.00 71.24 C ATOM 149 O PHE A 12 8.859 12.598 -15.852 1.00 20.04 O ATOM 150 CB PHE A 12 8.160 10.135 -17.887 1.00 3.12 C ATOM 151 CG PHE A 12 8.889 11.139 -18.732 1.00 45.23 C ATOM 152 CD1 PHE A 12 8.190 12.084 -19.467 1.00 65.11 C ATOM 153 CD2 PHE A 12 10.274 11.139 -18.794 1.00 60.53 C ATOM 154 CE1 PHE A 12 8.858 13.009 -20.247 1.00 75.20 C ATOM 155 CE2 PHE A 12 10.946 12.063 -19.571 1.00 63.03 C ATOM 156 CZ PHE A 12 10.238 12.998 -20.300 1.00 34.40 C ATOM 0 H PHE A 12 6.838 12.651 -17.121 1.00 1.32 H new ATOM 0 HA PHE A 12 7.073 9.940 -16.043 1.00 54.11 H new ATOM 0 HB2 PHE A 12 8.852 9.344 -17.599 1.00 3.12 H new ATOM 0 HB3 PHE A 12 7.376 9.670 -18.485 1.00 3.12 H new ATOM 0 HD1 PHE A 12 7.111 12.098 -19.430 1.00 65.11 H new ATOM 0 HD2 PHE A 12 10.834 10.409 -18.229 1.00 60.53 H new ATOM 0 HE1 PHE A 12 8.301 13.740 -20.815 1.00 75.20 H new ATOM 0 HE2 PHE A 12 12.025 12.054 -19.608 1.00 63.03 H new ATOM 0 HZ PHE A 12 10.762 13.719 -20.910 1.00 34.40 H new ATOM 166 N PRO A 13 9.284 10.584 -14.937 1.00 22.31 N ATOM 167 CA PRO A 13 10.350 11.063 -14.053 1.00 22.23 C ATOM 168 C PRO A 13 11.604 11.464 -14.822 1.00 63.01 C ATOM 169 O PRO A 13 11.783 11.084 -15.979 1.00 44.23 O ATOM 170 CB PRO A 13 10.635 9.857 -13.155 1.00 23.52 C ATOM 171 CG PRO A 13 10.214 8.676 -13.961 1.00 13.24 C ATOM 172 CD PRO A 13 9.048 9.137 -14.791 1.00 13.12 C ATOM 0 HA PRO A 13 10.055 11.958 -13.506 1.00 22.23 H new ATOM 0 HB2 PRO A 13 11.691 9.800 -12.892 1.00 23.52 H new ATOM 0 HB3 PRO A 13 10.077 9.918 -12.221 1.00 23.52 H new ATOM 0 HG2 PRO A 13 11.029 8.325 -14.594 1.00 13.24 H new ATOM 0 HG3 PRO A 13 9.930 7.844 -13.316 1.00 13.24 H new ATOM 0 HD2 PRO A 13 9.020 8.635 -15.758 1.00 13.12 H new ATOM 0 HD3 PRO A 13 8.098 8.933 -14.298 1.00 13.12 H new ATOM 180 N CYS A 14 12.472 12.233 -14.172 1.00 72.20 N ATOM 181 CA CYS A 14 13.711 12.685 -14.793 1.00 55.54 C ATOM 182 C CYS A 14 14.899 11.870 -14.294 1.00 31.22 C ATOM 183 O CYS A 14 15.411 11.003 -14.999 1.00 42.11 O ATOM 184 CB CYS A 14 13.937 14.170 -14.504 1.00 64.32 C ATOM 185 SG CYS A 14 13.110 15.291 -15.677 1.00 44.54 S ATOM 0 H CYS A 14 12.339 12.556 -13.214 1.00 72.20 H new ATOM 0 HA CYS A 14 13.623 12.541 -15.870 1.00 55.54 H new ATOM 0 HB2 CYS A 14 13.584 14.391 -13.497 1.00 64.32 H new ATOM 0 HB3 CYS A 14 15.008 14.373 -14.518 1.00 64.32 H new ATOM 190 N GLY A 15 15.334 12.156 -13.069 1.00 55.54 N ATOM 191 CA GLY A 15 16.458 11.441 -12.495 1.00 23.11 C ATOM 192 C GLY A 15 16.443 11.459 -10.980 1.00 21.21 C ATOM 193 O GLY A 15 15.537 10.911 -10.355 1.00 35.21 O ATOM 0 H GLY A 15 14.927 12.870 -12.465 1.00 55.54 H new ATOM 0 HA2 GLY A 15 16.444 10.408 -12.843 1.00 23.11 H new ATOM 0 HA3 GLY A 15 17.387 11.885 -12.851 1.00 23.11 H new ATOM 197 N ASN A 16 17.453 12.089 -10.387 1.00 73.43 N ATOM 198 CA ASN A 16 17.554 12.173 -8.935 1.00 34.22 C ATOM 199 C ASN A 16 16.264 12.718 -8.330 1.00 74.25 C ATOM 200 O ASN A 16 15.558 12.012 -7.609 1.00 21.22 O ATOM 201 CB ASN A 16 18.732 13.063 -8.535 1.00 4.51 C ATOM 202 CG ASN A 16 19.982 12.764 -9.341 1.00 72.20 C ATOM 203 OD1 ASN A 16 20.593 11.705 -9.189 1.00 33.04 O ATOM 204 ND2 ASN A 16 20.367 13.696 -10.204 1.00 5.14 N ATOM 0 H ASN A 16 18.212 12.548 -10.890 1.00 73.43 H new ATOM 0 HA ASN A 16 17.719 11.167 -8.549 1.00 34.22 H new ATOM 0 HB2 ASN A 16 18.457 14.109 -8.671 1.00 4.51 H new ATOM 0 HB3 ASN A 16 18.945 12.925 -7.475 1.00 4.51 H new ATOM 0 HD21 ASN A 16 21.200 13.550 -10.775 1.00 5.14 H new ATOM 0 HD22 ASN A 16 19.830 14.558 -10.297 1.00 5.14 H new ATOM 211 N ILE A 17 15.961 13.976 -8.631 1.00 42.44 N ATOM 212 CA ILE A 17 14.755 14.615 -8.120 1.00 74.24 C ATOM 213 C ILE A 17 13.506 13.847 -8.539 1.00 40.04 C ATOM 214 O ILE A 17 12.452 13.960 -7.911 1.00 23.44 O ATOM 215 CB ILE A 17 14.637 16.070 -8.609 1.00 55.01 C ATOM 216 CG1 ILE A 17 15.911 16.848 -8.274 1.00 22.44 C ATOM 217 CG2 ILE A 17 13.421 16.741 -7.987 1.00 43.13 C ATOM 218 CD1 ILE A 17 15.876 18.290 -8.729 1.00 21.12 C ATOM 0 H ILE A 17 16.535 14.573 -9.227 1.00 42.44 H new ATOM 0 HA ILE A 17 14.834 14.612 -7.033 1.00 74.24 H new ATOM 0 HB ILE A 17 14.511 16.065 -9.692 1.00 55.01 H new ATOM 0 HG12 ILE A 17 16.072 16.819 -7.196 1.00 22.44 H new ATOM 0 HG13 ILE A 17 16.763 16.350 -8.737 1.00 22.44 H new ATOM 0 HG21 ILE A 17 13.351 17.769 -8.342 1.00 43.13 H new ATOM 0 HG22 ILE A 17 12.520 16.197 -8.271 1.00 43.13 H new ATOM 0 HG23 ILE A 17 13.519 16.738 -6.901 1.00 43.13 H new ATOM 0 HD11 ILE A 17 16.811 18.780 -8.458 1.00 21.12 H new ATOM 0 HD12 ILE A 17 15.747 18.327 -9.811 1.00 21.12 H new ATOM 0 HD13 ILE A 17 15.045 18.804 -8.246 1.00 21.12 H new ATOM 230 N THR A 18 13.630 13.062 -9.605 1.00 4.32 N ATOM 231 CA THR A 18 12.512 12.275 -10.109 1.00 63.25 C ATOM 232 C THR A 18 11.340 13.168 -10.496 1.00 41.23 C ATOM 233 O THR A 18 10.195 12.718 -10.554 1.00 3.21 O ATOM 234 CB THR A 18 12.036 11.245 -9.067 1.00 11.12 C ATOM 235 OG1 THR A 18 13.156 10.733 -8.336 1.00 64.32 O ATOM 236 CG2 THR A 18 11.296 10.098 -9.738 1.00 54.14 C ATOM 0 H THR A 18 14.494 12.955 -10.136 1.00 4.32 H new ATOM 0 HA THR A 18 12.870 11.748 -10.993 1.00 63.25 H new ATOM 0 HB THR A 18 11.353 11.746 -8.381 1.00 11.12 H new ATOM 0 HG1 THR A 18 13.927 10.648 -8.935 1.00 64.32 H new ATOM 0 HG21 THR A 18 10.970 9.384 -8.982 1.00 54.14 H new ATOM 0 HG22 THR A 18 10.427 10.487 -10.269 1.00 54.14 H new ATOM 0 HG23 THR A 18 11.960 9.600 -10.445 1.00 54.14 H new ATOM 244 N LYS A 19 11.632 14.437 -10.762 1.00 74.02 N ATOM 245 CA LYS A 19 10.602 15.395 -11.146 1.00 64.22 C ATOM 246 C LYS A 19 9.800 14.884 -12.339 1.00 65.43 C ATOM 247 O LYS A 19 10.357 14.615 -13.404 1.00 50.12 O ATOM 248 CB LYS A 19 11.235 16.746 -11.486 1.00 43.30 C ATOM 249 CG LYS A 19 10.237 17.889 -11.539 1.00 43.54 C ATOM 250 CD LYS A 19 10.906 19.228 -11.280 1.00 65.10 C ATOM 251 CE LYS A 19 11.205 19.963 -12.578 1.00 62.13 C ATOM 252 NZ LYS A 19 10.683 21.358 -12.559 1.00 33.54 N1+ ATOM 0 H LYS A 19 12.574 14.826 -10.719 1.00 74.02 H new ATOM 0 HA LYS A 19 9.924 15.519 -10.301 1.00 64.22 H new ATOM 0 HB2 LYS A 19 12.000 16.976 -10.744 1.00 43.30 H new ATOM 0 HB3 LYS A 19 11.739 16.670 -12.450 1.00 43.30 H new ATOM 0 HG2 LYS A 19 9.754 17.906 -12.516 1.00 43.54 H new ATOM 0 HG3 LYS A 19 9.454 17.724 -10.799 1.00 43.54 H new ATOM 0 HD2 LYS A 19 10.260 19.843 -10.653 1.00 65.10 H new ATOM 0 HD3 LYS A 19 11.832 19.072 -10.727 1.00 65.10 H new ATOM 0 HE2 LYS A 19 12.282 19.981 -12.746 1.00 62.13 H new ATOM 0 HE3 LYS A 19 10.761 19.421 -13.413 1.00 62.13 H new ATOM 0 HZ1 LYS A 19 10.907 21.825 -13.461 1.00 33.54 H new ATOM 0 HZ2 LYS A 19 9.652 21.341 -12.425 1.00 33.54 H new ATOM 0 HZ3 LYS A 19 11.125 21.884 -11.778 1.00 33.54 H new ATOM 266 N CYS A 20 8.492 14.752 -12.154 1.00 73.02 N ATOM 267 CA CYS A 20 7.613 14.274 -13.214 1.00 43.24 C ATOM 268 C CYS A 20 7.374 15.363 -14.256 1.00 21.32 C ATOM 269 O CYS A 20 6.801 16.410 -13.954 1.00 41.34 O ATOM 270 CB CYS A 20 6.278 13.811 -12.629 1.00 54.22 C ATOM 271 SG CYS A 20 6.438 12.641 -11.242 1.00 63.34 S ATOM 0 H CYS A 20 8.016 14.970 -11.278 1.00 73.02 H new ATOM 0 HA CYS A 20 8.100 13.430 -13.702 1.00 43.24 H new ATOM 0 HB2 CYS A 20 5.720 14.684 -12.291 1.00 54.22 H new ATOM 0 HB3 CYS A 20 5.690 13.343 -13.419 1.00 54.22 H new ATOM 276 N ILE A 21 7.819 15.109 -15.482 1.00 60.31 N ATOM 277 CA ILE A 21 7.653 16.066 -16.568 1.00 52.42 C ATOM 278 C ILE A 21 6.726 15.517 -17.648 1.00 5.40 C ATOM 279 O ILE A 21 6.534 14.308 -17.781 1.00 2.32 O ATOM 280 CB ILE A 21 9.005 16.434 -17.206 1.00 22.30 C ATOM 281 CG1 ILE A 21 9.844 15.176 -17.437 1.00 21.21 C ATOM 282 CG2 ILE A 21 9.755 17.423 -16.326 1.00 74.43 C ATOM 283 CD1 ILE A 21 11.023 15.396 -18.358 1.00 0.33 C ATOM 0 H ILE A 21 8.297 14.248 -15.748 1.00 60.31 H new ATOM 0 HA ILE A 21 7.210 16.962 -16.134 1.00 52.42 H new ATOM 0 HB ILE A 21 8.818 16.906 -18.171 1.00 22.30 H new ATOM 0 HG12 ILE A 21 10.207 14.810 -16.477 1.00 21.21 H new ATOM 0 HG13 ILE A 21 9.207 14.396 -17.855 1.00 21.21 H new ATOM 0 HG21 ILE A 21 10.709 17.673 -16.791 1.00 74.43 H new ATOM 0 HG22 ILE A 21 9.160 18.329 -16.208 1.00 74.43 H new ATOM 0 HG23 ILE A 21 9.934 16.977 -15.348 1.00 74.43 H new ATOM 0 HD11 ILE A 21 11.572 14.462 -18.476 1.00 0.33 H new ATOM 0 HD12 ILE A 21 10.666 15.733 -19.331 1.00 0.33 H new ATOM 0 HD13 ILE A 21 11.682 16.153 -17.931 1.00 0.33 H new ATOM 295 N PRO A 22 6.139 16.425 -18.441 1.00 52.42 N ATOM 296 CA PRO A 22 5.225 16.056 -19.527 1.00 33.50 C ATOM 297 C PRO A 22 5.945 15.368 -20.682 1.00 74.41 C ATOM 298 O PRO A 22 7.021 15.796 -21.096 1.00 42.11 O ATOM 299 CB PRO A 22 4.650 17.400 -19.979 1.00 44.14 C ATOM 300 CG PRO A 22 5.685 18.402 -19.600 1.00 52.43 C ATOM 301 CD PRO A 22 6.322 17.883 -18.341 1.00 74.21 C ATOM 0 HA PRO A 22 4.469 15.343 -19.199 1.00 33.50 H new ATOM 0 HB2 PRO A 22 4.464 17.410 -21.053 1.00 44.14 H new ATOM 0 HB3 PRO A 22 3.699 17.609 -19.489 1.00 44.14 H new ATOM 0 HG2 PRO A 22 6.424 18.518 -20.392 1.00 52.43 H new ATOM 0 HG3 PRO A 22 5.238 19.382 -19.436 1.00 52.43 H new ATOM 0 HD2 PRO A 22 7.377 18.152 -18.284 1.00 74.21 H new ATOM 0 HD3 PRO A 22 5.841 18.288 -17.451 1.00 74.21 H new ATOM 309 N GLN A 23 5.342 14.301 -21.197 1.00 62.11 N ATOM 310 CA GLN A 23 5.927 13.555 -22.305 1.00 21.31 C ATOM 311 C GLN A 23 6.347 14.493 -23.432 1.00 74.21 C ATOM 312 O GLN A 23 7.255 14.185 -24.203 1.00 23.13 O ATOM 313 CB GLN A 23 4.932 12.519 -22.831 1.00 13.51 C ATOM 314 CG GLN A 23 5.303 11.087 -22.484 1.00 11.51 C ATOM 315 CD GLN A 23 4.611 10.592 -21.230 1.00 3.54 C ATOM 316 OE1 GLN A 23 3.391 10.425 -21.204 1.00 41.52 O ATOM 317 NE2 GLN A 23 5.388 10.353 -20.180 1.00 71.11 N ATOM 0 H GLN A 23 4.450 13.934 -20.865 1.00 62.11 H new ATOM 0 HA GLN A 23 6.815 13.041 -21.936 1.00 21.31 H new ATOM 0 HB2 GLN A 23 3.944 12.738 -22.425 1.00 13.51 H new ATOM 0 HB3 GLN A 23 4.860 12.614 -23.914 1.00 13.51 H new ATOM 0 HG2 GLN A 23 5.043 10.436 -23.319 1.00 11.51 H new ATOM 0 HG3 GLN A 23 6.383 11.018 -22.350 1.00 11.51 H new ATOM 0 HE21 GLN A 23 6.395 10.505 -20.245 1.00 71.11 H new ATOM 0 HE22 GLN A 23 4.978 10.017 -19.308 1.00 71.11 H new ATOM 326 N PHE A 24 5.679 15.639 -23.521 1.00 22.11 N ATOM 327 CA PHE A 24 5.982 16.621 -24.554 1.00 2.12 C ATOM 328 C PHE A 24 7.470 16.961 -24.562 1.00 71.14 C ATOM 329 O PHE A 24 8.027 17.335 -25.595 1.00 74.10 O ATOM 330 CB PHE A 24 5.158 17.893 -24.336 1.00 25.12 C ATOM 331 CG PHE A 24 4.079 18.090 -25.361 1.00 73.05 C ATOM 332 CD1 PHE A 24 4.333 18.792 -26.529 1.00 64.15 C ATOM 333 CD2 PHE A 24 2.809 17.576 -25.157 1.00 74.33 C ATOM 334 CE1 PHE A 24 3.342 18.974 -27.475 1.00 53.12 C ATOM 335 CE2 PHE A 24 1.813 17.755 -26.098 1.00 45.12 C ATOM 336 CZ PHE A 24 2.080 18.456 -27.259 1.00 2.35 C ATOM 0 H PHE A 24 4.925 15.910 -22.890 1.00 22.11 H new ATOM 0 HA PHE A 24 5.721 16.188 -25.520 1.00 2.12 H new ATOM 0 HB2 PHE A 24 4.705 17.858 -23.345 1.00 25.12 H new ATOM 0 HB3 PHE A 24 5.825 18.755 -24.351 1.00 25.12 H new ATOM 0 HD1 PHE A 24 5.317 19.202 -26.702 1.00 64.15 H new ATOM 0 HD2 PHE A 24 2.595 17.028 -24.251 1.00 74.33 H new ATOM 0 HE1 PHE A 24 3.554 19.521 -28.382 1.00 53.12 H new ATOM 0 HE2 PHE A 24 0.827 17.348 -25.927 1.00 45.12 H new ATOM 0 HZ PHE A 24 1.303 18.598 -27.996 1.00 2.35 H new ATOM 346 N TRP A 25 8.107 16.829 -23.404 1.00 45.34 N ATOM 347 CA TRP A 25 9.530 17.122 -23.278 1.00 30.13 C ATOM 348 C TRP A 25 10.341 15.837 -23.153 1.00 33.43 C ATOM 349 O TRP A 25 11.235 15.737 -22.312 1.00 24.21 O ATOM 350 CB TRP A 25 9.781 18.018 -22.064 1.00 61.11 C ATOM 351 CG TRP A 25 8.821 19.166 -21.964 1.00 51.15 C ATOM 352 CD1 TRP A 25 8.078 19.702 -22.976 1.00 72.03 C ATOM 353 CD2 TRP A 25 8.504 19.918 -20.788 1.00 65.44 C ATOM 354 NE1 TRP A 25 7.318 20.743 -22.500 1.00 73.05 N ATOM 355 CE2 TRP A 25 7.559 20.895 -21.161 1.00 3.12 C ATOM 356 CE3 TRP A 25 8.923 19.860 -19.456 1.00 44.13 C ATOM 357 CZ2 TRP A 25 7.032 21.804 -20.249 1.00 14.21 C ATOM 358 CZ3 TRP A 25 8.398 20.764 -18.553 1.00 1.32 C ATOM 359 CH2 TRP A 25 7.460 21.725 -18.952 1.00 41.21 C ATOM 0 H TRP A 25 7.661 16.521 -22.540 1.00 45.34 H new ATOM 0 HA TRP A 25 9.850 17.645 -24.179 1.00 30.13 H new ATOM 0 HB2 TRP A 25 9.713 17.417 -21.157 1.00 61.11 H new ATOM 0 HB3 TRP A 25 10.798 18.407 -22.113 1.00 61.11 H new ATOM 0 HD1 TRP A 25 8.086 19.358 -24.000 1.00 72.03 H new ATOM 0 HE1 TRP A 25 6.678 21.311 -23.055 1.00 73.05 H new ATOM 0 HE3 TRP A 25 9.644 19.122 -19.138 1.00 44.13 H new ATOM 0 HZ2 TRP A 25 6.310 22.547 -20.555 1.00 14.21 H new ATOM 0 HZ3 TRP A 25 8.716 20.729 -17.522 1.00 1.32 H new ATOM 0 HH2 TRP A 25 7.067 22.417 -18.222 1.00 41.21 H new ATOM 370 N ARG A 26 10.024 14.857 -23.993 1.00 4.44 N ATOM 371 CA ARG A 26 10.725 13.579 -23.975 1.00 74.04 C ATOM 372 C ARG A 26 11.468 13.348 -25.287 1.00 44.15 C ATOM 373 O ARG A 26 10.889 13.459 -26.369 1.00 62.02 O ATOM 374 CB ARG A 26 9.737 12.437 -23.727 1.00 21.24 C ATOM 375 CG ARG A 26 10.395 11.158 -23.234 1.00 5.34 C ATOM 376 CD ARG A 26 9.411 10.280 -22.480 1.00 73.43 C ATOM 377 NE ARG A 26 10.072 9.155 -21.825 1.00 64.44 N ATOM 378 CZ ARG A 26 9.419 8.135 -21.277 1.00 12.22 C ATOM 379 NH1 ARG A 26 8.094 8.101 -21.305 1.00 10.14 N1+ ATOM 380 NH2 ARG A 26 10.092 7.148 -20.700 1.00 61.12 N ATOM 0 H ARG A 26 9.286 14.924 -24.694 1.00 4.44 H new ATOM 0 HA ARG A 26 11.454 13.603 -23.165 1.00 74.04 H new ATOM 0 HB2 ARG A 26 8.997 12.761 -22.995 1.00 21.24 H new ATOM 0 HB3 ARG A 26 9.199 12.226 -24.651 1.00 21.24 H new ATOM 0 HG2 ARG A 26 10.801 10.606 -24.082 1.00 5.34 H new ATOM 0 HG3 ARG A 26 11.234 11.406 -22.584 1.00 5.34 H new ATOM 0 HD2 ARG A 26 8.889 10.879 -21.733 1.00 73.43 H new ATOM 0 HD3 ARG A 26 8.657 9.905 -23.171 1.00 73.43 H new ATOM 0 HE ARG A 26 11.091 9.151 -21.786 1.00 64.44 H new ATOM 0 HH11 ARG A 26 7.574 8.858 -21.748 1.00 10.14 H new ATOM 0 HH12 ARG A 26 7.595 7.317 -20.884 1.00 10.14 H new ATOM 0 HH21 ARG A 26 11.111 7.171 -20.677 1.00 61.12 H new ATOM 0 HH22 ARG A 26 9.590 6.366 -20.280 1.00 61.12 H new ATOM 394 N CYS A 27 12.752 13.025 -25.185 1.00 24.30 N ATOM 395 CA CYS A 27 13.577 12.778 -26.362 1.00 53.31 C ATOM 396 C CYS A 27 13.431 13.912 -27.374 1.00 24.23 C ATOM 397 O CYS A 27 13.527 13.695 -28.582 1.00 71.12 O ATOM 398 CB CYS A 27 13.190 11.448 -27.011 1.00 4.25 C ATOM 399 SG CYS A 27 14.429 10.804 -28.181 1.00 0.20 S ATOM 0 H CYS A 27 13.245 12.928 -24.298 1.00 24.30 H new ATOM 0 HA CYS A 27 14.618 12.730 -26.043 1.00 53.31 H new ATOM 0 HB2 CYS A 27 13.026 10.708 -26.228 1.00 4.25 H new ATOM 0 HB3 CYS A 27 12.242 11.573 -27.534 1.00 4.25 H new ATOM 0 HG CYS A 27 14.754 11.737 -29.026 1.00 0.20 H new ATOM 404 N ASP A 28 13.201 15.119 -26.872 1.00 12.51 N ATOM 405 CA ASP A 28 13.045 16.287 -27.731 1.00 31.23 C ATOM 406 C ASP A 28 14.382 16.991 -27.941 1.00 2.21 C ATOM 407 O ASP A 28 14.638 17.556 -29.003 1.00 12.31 O ATOM 408 CB ASP A 28 12.032 17.260 -27.126 1.00 32.24 C ATOM 409 CG ASP A 28 12.697 18.381 -26.351 1.00 2.13 C ATOM 410 OD1 ASP A 28 13.198 19.329 -26.992 1.00 23.50 O1- ATOM 411 OD2 ASP A 28 12.717 18.311 -25.104 1.00 61.45 O ATOM 0 H ASP A 28 13.118 15.315 -25.874 1.00 12.51 H new ATOM 0 HA ASP A 28 12.678 15.948 -28.700 1.00 31.23 H new ATOM 0 HB2 ASP A 28 11.421 17.685 -27.922 1.00 32.24 H new ATOM 0 HB3 ASP A 28 11.359 16.714 -26.465 1.00 32.24 H new ATOM 416 N GLY A 29 15.232 16.953 -26.919 1.00 30.23 N ATOM 417 CA GLY A 29 16.532 17.592 -27.011 1.00 60.34 C ATOM 418 C GLY A 29 16.643 18.812 -26.119 1.00 32.11 C ATOM 419 O GLY A 29 17.098 19.868 -26.555 1.00 1.42 O ATOM 0 H GLY A 29 15.044 16.491 -26.029 1.00 30.23 H new ATOM 0 HA2 GLY A 29 17.306 16.875 -26.738 1.00 60.34 H new ATOM 0 HA3 GLY A 29 16.718 17.884 -28.045 1.00 60.34 H new ATOM 423 N GLN A 30 16.224 18.666 -24.866 1.00 14.02 N ATOM 424 CA GLN A 30 16.277 19.768 -23.910 1.00 61.05 C ATOM 425 C GLN A 30 16.757 19.283 -22.547 1.00 70.15 C ATOM 426 O GLN A 30 16.472 18.156 -22.142 1.00 60.32 O ATOM 427 CB GLN A 30 14.900 20.421 -23.777 1.00 22.33 C ATOM 428 CG GLN A 30 14.663 21.548 -24.770 1.00 73.31 C ATOM 429 CD GLN A 30 15.347 22.838 -24.364 1.00 72.43 C ATOM 430 OE1 GLN A 30 16.521 23.054 -24.668 1.00 14.13 O ATOM 431 NE2 GLN A 30 14.616 23.704 -23.672 1.00 31.11 N ATOM 0 H GLN A 30 15.845 17.798 -24.489 1.00 14.02 H new ATOM 0 HA GLN A 30 16.987 20.506 -24.283 1.00 61.05 H new ATOM 0 HB2 GLN A 30 14.131 19.660 -23.913 1.00 22.33 H new ATOM 0 HB3 GLN A 30 14.788 20.810 -22.765 1.00 22.33 H new ATOM 0 HG2 GLN A 30 15.024 21.243 -25.752 1.00 73.31 H new ATOM 0 HG3 GLN A 30 13.591 21.724 -24.865 1.00 73.31 H new ATOM 0 HE21 GLN A 30 13.647 23.484 -23.442 1.00 31.11 H new ATOM 0 HE22 GLN A 30 15.024 24.589 -23.371 1.00 31.11 H new ATOM 440 N VAL A 31 17.488 20.141 -21.842 1.00 41.13 N ATOM 441 CA VAL A 31 18.007 19.800 -20.523 1.00 40.44 C ATOM 442 C VAL A 31 17.012 20.169 -19.429 1.00 31.34 C ATOM 443 O VAL A 31 17.356 20.197 -18.247 1.00 43.21 O ATOM 444 CB VAL A 31 19.345 20.511 -20.246 1.00 63.42 C ATOM 445 CG1 VAL A 31 20.046 19.883 -19.051 1.00 64.13 C ATOM 446 CG2 VAL A 31 20.235 20.468 -21.479 1.00 4.02 C ATOM 0 H VAL A 31 17.734 21.078 -22.163 1.00 41.13 H new ATOM 0 HA VAL A 31 18.168 18.722 -20.515 1.00 40.44 H new ATOM 0 HB VAL A 31 19.140 21.555 -20.009 1.00 63.42 H new ATOM 0 HG11 VAL A 31 20.989 20.398 -18.870 1.00 64.13 H new ATOM 0 HG12 VAL A 31 19.411 19.970 -18.170 1.00 64.13 H new ATOM 0 HG13 VAL A 31 20.241 18.830 -19.255 1.00 64.13 H new ATOM 0 HG21 VAL A 31 21.176 20.975 -21.266 1.00 4.02 H new ATOM 0 HG22 VAL A 31 20.434 19.431 -21.748 1.00 4.02 H new ATOM 0 HG23 VAL A 31 19.733 20.968 -22.308 1.00 4.02 H new ATOM 456 N ASP A 32 15.777 20.452 -19.830 1.00 24.22 N ATOM 457 CA ASP A 32 14.731 20.818 -18.883 1.00 70.44 C ATOM 458 C ASP A 32 14.865 20.020 -17.590 1.00 71.25 C ATOM 459 O ASP A 32 14.750 20.570 -16.494 1.00 33.13 O ATOM 460 CB ASP A 32 13.351 20.585 -19.500 1.00 25.21 C ATOM 461 CG ASP A 32 13.252 21.117 -20.916 1.00 21.02 C ATOM 462 OD1 ASP A 32 13.637 22.284 -21.140 1.00 71.42 O ATOM 463 OD2 ASP A 32 12.792 20.367 -21.801 1.00 64.33 O1- ATOM 0 H ASP A 32 15.476 20.435 -20.805 1.00 24.22 H new ATOM 0 HA ASP A 32 14.842 21.877 -18.648 1.00 70.44 H new ATOM 0 HB2 ASP A 32 13.132 19.517 -19.500 1.00 25.21 H new ATOM 0 HB3 ASP A 32 12.594 21.066 -18.881 1.00 25.21 H new ATOM 468 N CYS A 33 15.107 18.720 -17.724 1.00 51.24 N ATOM 469 CA CYS A 33 15.255 17.846 -16.568 1.00 61.43 C ATOM 470 C CYS A 33 16.290 18.402 -15.593 1.00 41.34 C ATOM 471 O CYS A 33 17.365 18.842 -15.999 1.00 13.44 O ATOM 472 CB CYS A 33 15.663 16.441 -17.014 1.00 64.24 C ATOM 473 SG CYS A 33 14.259 15.320 -17.321 1.00 32.25 S ATOM 0 H CYS A 33 15.205 18.249 -18.623 1.00 51.24 H new ATOM 0 HA CYS A 33 14.293 17.794 -16.058 1.00 61.43 H new ATOM 0 HB2 CYS A 33 16.258 16.519 -17.924 1.00 64.24 H new ATOM 0 HB3 CYS A 33 16.305 16.001 -16.251 1.00 64.24 H new ATOM 478 N ASP A 34 15.956 18.378 -14.308 1.00 14.22 N ATOM 479 CA ASP A 34 16.855 18.879 -13.276 1.00 33.15 C ATOM 480 C ASP A 34 18.212 18.186 -13.354 1.00 12.42 C ATOM 481 O ASP A 34 19.239 18.771 -13.011 1.00 33.42 O ATOM 482 CB ASP A 34 16.242 18.671 -11.890 1.00 21.30 C ATOM 483 CG ASP A 34 15.563 19.921 -11.363 1.00 25.52 C ATOM 484 OD1 ASP A 34 16.271 20.917 -11.106 1.00 3.12 O ATOM 485 OD2 ASP A 34 14.325 19.902 -11.208 1.00 51.32 O1- ATOM 0 H ASP A 34 15.069 18.017 -13.956 1.00 14.22 H new ATOM 0 HA ASP A 34 17.001 19.946 -13.444 1.00 33.15 H new ATOM 0 HB2 ASP A 34 15.517 17.859 -11.935 1.00 21.30 H new ATOM 0 HB3 ASP A 34 17.022 18.364 -11.193 1.00 21.30 H new ATOM 490 N ASN A 35 18.207 16.938 -13.809 1.00 31.12 N ATOM 491 CA ASN A 35 19.438 16.165 -13.930 1.00 65.23 C ATOM 492 C ASN A 35 19.771 15.899 -15.395 1.00 51.42 C ATOM 493 O ASN A 35 20.621 15.067 -15.710 1.00 33.42 O ATOM 494 CB ASN A 35 19.309 14.838 -13.177 1.00 13.55 C ATOM 495 CG ASN A 35 17.885 14.317 -13.166 1.00 22.40 C ATOM 496 OD1 ASN A 35 17.401 13.782 -14.163 1.00 55.33 O ATOM 497 ND2 ASN A 35 17.208 14.469 -12.034 1.00 15.45 N ATOM 0 H ASN A 35 17.366 16.440 -14.100 1.00 31.12 H new ATOM 0 HA ASN A 35 20.248 16.748 -13.490 1.00 65.23 H new ATOM 0 HB2 ASN A 35 19.961 14.096 -13.639 1.00 13.55 H new ATOM 0 HB3 ASN A 35 19.653 14.970 -12.151 1.00 13.55 H new ATOM 0 HD21 ASN A 35 16.246 14.136 -11.966 1.00 15.45 H new ATOM 0 HD22 ASN A 35 17.650 14.919 -11.232 1.00 15.45 H new ATOM 504 N GLY A 36 19.093 16.613 -16.289 1.00 51.13 N ATOM 505 CA GLY A 36 19.331 16.441 -17.711 1.00 52.24 C ATOM 506 C GLY A 36 19.252 14.989 -18.140 1.00 2.23 C ATOM 507 O GLY A 36 19.928 14.576 -19.082 1.00 1.21 O ATOM 0 H GLY A 36 18.383 17.307 -16.054 1.00 51.13 H new ATOM 0 HA2 GLY A 36 18.599 17.023 -18.272 1.00 52.24 H new ATOM 0 HA3 GLY A 36 20.314 16.838 -17.962 1.00 52.24 H new ATOM 511 N SER A 37 18.426 14.213 -17.447 1.00 71.41 N ATOM 512 CA SER A 37 18.266 12.797 -17.757 1.00 5.12 C ATOM 513 C SER A 37 17.485 12.611 -19.055 1.00 1.11 C ATOM 514 O SER A 37 17.698 11.645 -19.787 1.00 74.22 O ATOM 515 CB SER A 37 17.552 12.078 -16.611 1.00 53.40 C ATOM 516 OG SER A 37 18.474 11.651 -15.624 1.00 32.24 O ATOM 0 H SER A 37 17.857 14.541 -16.667 1.00 71.41 H new ATOM 0 HA SER A 37 19.258 12.364 -17.884 1.00 5.12 H new ATOM 0 HB2 SER A 37 16.816 12.745 -16.162 1.00 53.40 H new ATOM 0 HB3 SER A 37 17.007 11.218 -17.000 1.00 53.40 H new ATOM 0 HG SER A 37 18.401 12.230 -14.836 1.00 32.24 H new ATOM 522 N ASP A 38 16.580 13.544 -19.332 1.00 21.41 N ATOM 523 CA ASP A 38 15.767 13.484 -20.541 1.00 73.22 C ATOM 524 C ASP A 38 16.644 13.331 -21.779 1.00 0.51 C ATOM 525 O ASP A 38 16.220 12.763 -22.784 1.00 41.51 O ATOM 526 CB ASP A 38 14.905 14.742 -20.663 1.00 75.04 C ATOM 527 CG ASP A 38 15.650 15.997 -20.256 1.00 1.41 C ATOM 528 OD1 ASP A 38 16.892 16.019 -20.392 1.00 13.25 O ATOM 529 OD2 ASP A 38 14.993 16.958 -19.805 1.00 71.31 O1- ATOM 0 H ASP A 38 16.391 14.350 -18.736 1.00 21.41 H new ATOM 0 HA ASP A 38 15.117 12.612 -20.470 1.00 73.22 H new ATOM 0 HB2 ASP A 38 14.562 14.845 -21.692 1.00 75.04 H new ATOM 0 HB3 ASP A 38 14.017 14.632 -20.040 1.00 75.04 H new ATOM 534 N GLU A 39 17.868 13.844 -21.698 1.00 32.12 N ATOM 535 CA GLU A 39 18.803 13.767 -22.814 1.00 24.51 C ATOM 536 C GLU A 39 19.916 12.765 -22.521 1.00 70.42 C ATOM 537 O GLU A 39 21.076 12.992 -22.865 1.00 44.55 O ATOM 538 CB GLU A 39 19.404 15.143 -23.101 1.00 12.35 C ATOM 539 CG GLU A 39 18.367 16.247 -23.226 1.00 3.32 C ATOM 540 CD GLU A 39 17.125 15.797 -23.971 1.00 13.02 C ATOM 541 OE1 GLU A 39 17.266 15.268 -25.093 1.00 41.11 O ATOM 542 OE2 GLU A 39 16.013 15.975 -23.432 1.00 53.13 O1- ATOM 0 H GLU A 39 18.235 14.317 -20.872 1.00 32.12 H new ATOM 0 HA GLU A 39 18.254 13.429 -23.693 1.00 24.51 H new ATOM 0 HB2 GLU A 39 20.101 15.399 -22.303 1.00 12.35 H new ATOM 0 HB3 GLU A 39 19.981 15.092 -24.024 1.00 12.35 H new ATOM 0 HG2 GLU A 39 18.085 16.590 -22.231 1.00 3.32 H new ATOM 0 HG3 GLU A 39 18.808 17.099 -23.744 1.00 3.32 H new ATOM 549 N GLN A 40 19.555 11.657 -21.883 1.00 75.44 N ATOM 550 CA GLN A 40 20.522 10.620 -21.543 1.00 31.32 C ATOM 551 C GLN A 40 19.992 9.238 -21.913 1.00 4.53 C ATOM 552 O GLN A 40 19.879 8.358 -21.061 1.00 42.33 O ATOM 553 CB GLN A 40 20.851 10.670 -20.050 1.00 32.00 C ATOM 554 CG GLN A 40 21.931 11.681 -19.698 1.00 60.13 C ATOM 555 CD GLN A 40 23.210 11.024 -19.218 1.00 13.12 C ATOM 556 OE1 GLN A 40 24.268 11.181 -19.828 1.00 3.02 O ATOM 557 NE2 GLN A 40 23.120 10.284 -18.120 1.00 73.01 N ATOM 0 H GLN A 40 18.599 11.454 -21.591 1.00 75.44 H new ATOM 0 HA GLN A 40 21.431 10.805 -22.115 1.00 31.32 H new ATOM 0 HB2 GLN A 40 19.945 10.911 -19.495 1.00 32.00 H new ATOM 0 HB3 GLN A 40 21.171 9.680 -19.724 1.00 32.00 H new ATOM 0 HG2 GLN A 40 22.148 12.295 -20.572 1.00 60.13 H new ATOM 0 HG3 GLN A 40 21.558 12.351 -18.923 1.00 60.13 H new ATOM 0 HE21 GLN A 40 22.222 10.181 -17.646 1.00 73.01 H new ATOM 0 HE22 GLN A 40 23.948 9.818 -17.750 1.00 73.01 H new