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 Single : A 8 SER OG : rot 112:sc= 1.82 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.73! K(o=-1.7!,f=0.26) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.428 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.56 K(o=-1.6,f=-3.5) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.48) USER MOD Single : A 35 ASN : amide:sc= -4.05 K(o=-4.1,f=-12!) USER MOD Single : A 37 SER OG : rot -164:sc= 0.11 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 3.800 10.909 -10.396 1.00 51.40 N ATOM 79 CA CYS A 7 3.577 11.754 -11.563 1.00 43.23 C ATOM 80 C CYS A 7 2.141 11.625 -12.061 1.00 75.32 C ATOM 81 O CYS A 7 1.293 11.033 -11.395 1.00 34.53 O ATOM 82 CB CYS A 7 4.552 11.383 -12.682 1.00 50.11 C ATOM 83 SG CYS A 7 6.281 11.206 -12.134 1.00 5.55 S ATOM 0 HA CYS A 7 3.750 12.789 -11.269 1.00 43.23 H new ATOM 0 HB2 CYS A 7 4.228 10.446 -13.136 1.00 50.11 H new ATOM 0 HB3 CYS A 7 4.505 12.146 -13.459 1.00 50.11 H new ATOM 88 N SER A 8 1.876 12.184 -13.238 1.00 70.52 N ATOM 89 CA SER A 8 0.541 12.135 -13.825 1.00 44.55 C ATOM 90 C SER A 8 0.467 11.069 -14.914 1.00 62.23 C ATOM 91 O SER A 8 1.381 10.260 -15.071 1.00 63.13 O ATOM 92 CB SER A 8 0.166 13.500 -14.404 1.00 21.12 C ATOM 93 OG SER A 8 1.181 14.457 -14.153 1.00 32.34 O ATOM 0 H SER A 8 2.568 12.676 -13.804 1.00 70.52 H new ATOM 0 HA SER A 8 -0.167 11.876 -13.038 1.00 44.55 H new ATOM 0 HB2 SER A 8 0.004 13.411 -15.478 1.00 21.12 H new ATOM 0 HB3 SER A 8 -0.773 13.838 -13.967 1.00 21.12 H new ATOM 0 HG SER A 8 1.613 14.704 -14.997 1.00 32.34 H new ATOM 99 N LEU A 9 -0.629 11.076 -15.665 1.00 33.44 N ATOM 100 CA LEU A 9 -0.826 10.111 -16.740 1.00 62.35 C ATOM 101 C LEU A 9 0.168 10.347 -17.873 1.00 4.02 C ATOM 102 O LEU A 9 1.008 9.496 -18.163 1.00 2.24 O ATOM 103 CB LEU A 9 -2.256 10.198 -17.275 1.00 73.14 C ATOM 104 CG LEU A 9 -3.353 10.398 -16.230 1.00 22.42 C ATOM 105 CD1 LEU A 9 -3.786 11.855 -16.181 1.00 64.10 C ATOM 106 CD2 LEU A 9 -4.544 9.497 -16.525 1.00 61.15 C ATOM 0 H LEU A 9 -1.395 11.740 -15.549 1.00 33.44 H new ATOM 0 HA LEU A 9 -0.657 9.114 -16.334 1.00 62.35 H new ATOM 0 HB2 LEU A 9 -2.306 11.021 -17.987 1.00 73.14 H new ATOM 0 HB3 LEU A 9 -2.472 9.284 -17.828 1.00 73.14 H new ATOM 0 HG LEU A 9 -2.950 10.126 -15.254 1.00 22.42 H new ATOM 0 HD11 LEU A 9 -4.568 11.977 -15.431 1.00 64.10 H new ATOM 0 HD12 LEU A 9 -2.932 12.480 -15.920 1.00 64.10 H new ATOM 0 HD13 LEU A 9 -4.169 12.154 -17.157 1.00 64.10 H new ATOM 0 HD21 LEU A 9 -5.315 9.654 -15.770 1.00 61.15 H new ATOM 0 HD22 LEU A 9 -4.946 9.736 -17.509 1.00 61.15 H new ATOM 0 HD23 LEU A 9 -4.225 8.455 -16.507 1.00 61.15 H new ATOM 118 N GLY A 10 0.068 11.510 -18.508 1.00 54.15 N ATOM 119 CA GLY A 10 0.966 11.838 -19.600 1.00 14.01 C ATOM 120 C GLY A 10 2.234 12.516 -19.124 1.00 5.41 C ATOM 121 O GLY A 10 2.657 13.525 -19.688 1.00 44.35 O ATOM 0 H GLY A 10 -0.619 12.231 -18.286 1.00 54.15 H new ATOM 0 HA2 GLY A 10 1.225 10.927 -20.139 1.00 14.01 H new ATOM 0 HA3 GLY A 10 0.452 12.490 -20.306 1.00 14.01 H new ATOM 125 N TYR A 11 2.843 11.963 -18.080 1.00 2.00 N ATOM 126 CA TYR A 11 4.069 12.523 -17.524 1.00 33.22 C ATOM 127 C TYR A 11 5.058 11.419 -17.163 1.00 12.02 C ATOM 128 O TYR A 11 4.674 10.265 -16.973 1.00 61.42 O ATOM 129 CB TYR A 11 3.754 13.367 -16.288 1.00 50.13 C ATOM 130 CG TYR A 11 3.040 14.661 -16.604 1.00 31.04 C ATOM 131 CD1 TYR A 11 1.707 14.665 -16.993 1.00 33.40 C ATOM 132 CD2 TYR A 11 3.699 15.881 -16.511 1.00 13.25 C ATOM 133 CE1 TYR A 11 1.050 15.845 -17.284 1.00 62.31 C ATOM 134 CE2 TYR A 11 3.050 17.067 -16.797 1.00 21.53 C ATOM 135 CZ TYR A 11 1.726 17.044 -17.184 1.00 60.31 C ATOM 136 OH TYR A 11 1.074 18.222 -17.470 1.00 63.33 O ATOM 0 H TYR A 11 2.507 11.127 -17.602 1.00 2.00 H new ATOM 0 HA TYR A 11 4.525 13.159 -18.283 1.00 33.22 H new ATOM 0 HB2 TYR A 11 3.140 12.780 -15.605 1.00 50.13 H new ATOM 0 HB3 TYR A 11 4.684 13.593 -15.766 1.00 50.13 H new ATOM 0 HD1 TYR A 11 1.174 13.729 -17.069 1.00 33.40 H new ATOM 0 HD2 TYR A 11 4.736 15.903 -16.210 1.00 13.25 H new ATOM 0 HE1 TYR A 11 0.014 15.829 -17.588 1.00 62.31 H new ATOM 0 HE2 TYR A 11 3.576 18.007 -16.718 1.00 21.53 H new ATOM 0 HH TYR A 11 1.690 18.974 -17.350 1.00 63.33 H new ATOM 146 N PHE A 12 6.332 11.782 -17.068 1.00 52.44 N ATOM 147 CA PHE A 12 7.377 10.824 -16.730 1.00 41.32 C ATOM 148 C PHE A 12 8.446 11.471 -15.854 1.00 44.43 C ATOM 149 O PHE A 12 8.734 12.664 -15.960 1.00 71.13 O ATOM 150 CB PHE A 12 8.016 10.263 -18.002 1.00 33.22 C ATOM 151 CG PHE A 12 8.761 11.292 -18.803 1.00 42.41 C ATOM 152 CD1 PHE A 12 8.088 12.125 -19.682 1.00 12.44 C ATOM 153 CD2 PHE A 12 10.134 11.425 -18.677 1.00 43.33 C ATOM 154 CE1 PHE A 12 8.771 13.074 -20.420 1.00 41.33 C ATOM 155 CE2 PHE A 12 10.822 12.372 -19.413 1.00 13.31 C ATOM 156 CZ PHE A 12 10.140 13.197 -20.286 1.00 34.32 C ATOM 0 H PHE A 12 6.666 12.734 -17.220 1.00 52.44 H new ATOM 0 HA PHE A 12 6.919 10.008 -16.171 1.00 41.32 H new ATOM 0 HB2 PHE A 12 8.701 9.460 -17.731 1.00 33.22 H new ATOM 0 HB3 PHE A 12 7.238 9.822 -18.626 1.00 33.22 H new ATOM 0 HD1 PHE A 12 7.018 12.032 -19.792 1.00 12.44 H new ATOM 0 HD2 PHE A 12 10.673 10.782 -17.997 1.00 43.33 H new ATOM 0 HE1 PHE A 12 8.234 13.718 -21.101 1.00 41.33 H new ATOM 0 HE2 PHE A 12 11.892 12.467 -19.305 1.00 13.31 H new ATOM 0 HZ PHE A 12 10.676 13.936 -20.862 1.00 34.32 H new ATOM 166 N PRO A 13 9.049 10.667 -14.965 1.00 13.30 N ATOM 167 CA PRO A 13 10.096 11.139 -14.053 1.00 15.22 C ATOM 168 C PRO A 13 11.394 11.471 -14.782 1.00 32.43 C ATOM 169 O PRO A 13 11.596 11.063 -15.926 1.00 74.02 O ATOM 170 CB PRO A 13 10.301 9.954 -13.106 1.00 41.22 C ATOM 171 CG PRO A 13 9.870 8.763 -13.890 1.00 42.13 C ATOM 172 CD PRO A 13 8.756 9.235 -14.784 1.00 12.34 C ATOM 0 HA PRO A 13 9.811 12.062 -13.548 1.00 15.22 H new ATOM 0 HB2 PRO A 13 11.343 9.869 -12.798 1.00 41.22 H new ATOM 0 HB3 PRO A 13 9.708 10.066 -12.198 1.00 41.22 H new ATOM 0 HG2 PRO A 13 10.697 8.362 -14.476 1.00 42.13 H new ATOM 0 HG3 PRO A 13 9.529 7.965 -13.231 1.00 42.13 H new ATOM 0 HD2 PRO A 13 8.751 8.702 -15.735 1.00 12.34 H new ATOM 0 HD3 PRO A 13 7.779 9.079 -14.326 1.00 12.34 H new ATOM 180 N CYS A 14 12.269 12.211 -14.111 1.00 51.55 N ATOM 181 CA CYS A 14 13.549 12.597 -14.695 1.00 52.41 C ATOM 182 C CYS A 14 14.685 11.758 -14.117 1.00 51.42 C ATOM 183 O CYS A 14 15.323 10.985 -14.830 1.00 4.31 O ATOM 184 CB CYS A 14 13.819 14.083 -14.446 1.00 5.22 C ATOM 185 SG CYS A 14 12.969 15.199 -15.608 1.00 21.34 S ATOM 0 H CYS A 14 12.116 12.556 -13.163 1.00 51.55 H new ATOM 0 HA CYS A 14 13.499 12.419 -15.769 1.00 52.41 H new ATOM 0 HB2 CYS A 14 13.512 14.332 -13.430 1.00 5.22 H new ATOM 0 HB3 CYS A 14 14.893 14.261 -14.507 1.00 5.22 H new ATOM 190 N GLY A 15 14.932 11.918 -12.821 1.00 2.23 N ATOM 191 CA GLY A 15 15.991 11.169 -12.170 1.00 1.03 C ATOM 192 C GLY A 15 15.959 11.313 -10.660 1.00 53.50 C ATOM 193 O GLY A 15 14.926 11.093 -10.031 1.00 33.04 O ATOM 0 H GLY A 15 14.418 12.553 -12.210 1.00 2.23 H new ATOM 0 HA2 GLY A 15 15.901 10.115 -12.433 1.00 1.03 H new ATOM 0 HA3 GLY A 15 16.956 11.510 -12.544 1.00 1.03 H new ATOM 197 N ASN A 16 17.096 11.684 -10.079 1.00 30.10 N ATOM 198 CA ASN A 16 17.195 11.855 -8.634 1.00 65.35 C ATOM 199 C ASN A 16 16.094 12.777 -8.119 1.00 73.42 C ATOM 200 O ASN A 16 15.360 12.427 -7.193 1.00 45.24 O ATOM 201 CB ASN A 16 18.566 12.421 -8.259 1.00 73.24 C ATOM 202 CG ASN A 16 19.696 11.745 -9.013 1.00 24.35 C ATOM 203 OD1 ASN A 16 20.322 10.812 -8.509 1.00 52.21 O ATOM 204 ND2 ASN A 16 19.962 12.215 -10.226 1.00 70.53 N ATOM 0 H ASN A 16 17.961 11.872 -10.586 1.00 30.10 H new ATOM 0 HA ASN A 16 17.073 10.877 -8.168 1.00 65.35 H new ATOM 0 HB2 ASN A 16 18.583 13.491 -8.466 1.00 73.24 H new ATOM 0 HB3 ASN A 16 18.725 12.301 -7.187 1.00 73.24 H new ATOM 0 HD21 ASN A 16 20.711 11.801 -10.780 1.00 70.53 H new ATOM 0 HD22 ASN A 16 19.417 12.990 -10.603 1.00 70.53 H new ATOM 211 N ILE A 17 15.983 13.954 -8.725 1.00 41.31 N ATOM 212 CA ILE A 17 14.972 14.925 -8.329 1.00 34.25 C ATOM 213 C ILE A 17 13.567 14.366 -8.526 1.00 31.11 C ATOM 214 O ILE A 17 12.598 14.873 -7.959 1.00 43.42 O ATOM 215 CB ILE A 17 15.107 16.236 -9.125 1.00 74.22 C ATOM 216 CG1 ILE A 17 16.565 16.699 -9.142 1.00 55.14 C ATOM 217 CG2 ILE A 17 14.210 17.311 -8.530 1.00 0.42 C ATOM 218 CD1 ILE A 17 17.190 16.779 -7.767 1.00 50.33 C ATOM 0 H ILE A 17 16.582 14.258 -9.493 1.00 41.31 H new ATOM 0 HA ILE A 17 15.133 15.134 -7.271 1.00 34.25 H new ATOM 0 HB ILE A 17 14.791 16.055 -10.152 1.00 74.22 H new ATOM 0 HG12 ILE A 17 17.148 16.014 -9.758 1.00 55.14 H new ATOM 0 HG13 ILE A 17 16.621 17.679 -9.615 1.00 55.14 H new ATOM 0 HG21 ILE A 17 14.316 18.232 -9.103 1.00 0.42 H new ATOM 0 HG22 ILE A 17 13.172 16.979 -8.565 1.00 0.42 H new ATOM 0 HG23 ILE A 17 14.498 17.493 -7.495 1.00 0.42 H new ATOM 0 HD11 ILE A 17 18.223 17.114 -7.856 1.00 50.33 H new ATOM 0 HD12 ILE A 17 16.631 17.486 -7.154 1.00 50.33 H new ATOM 0 HD13 ILE A 17 17.166 15.795 -7.299 1.00 50.33 H new ATOM 230 N THR A 18 13.461 13.315 -9.335 1.00 41.32 N ATOM 231 CA THR A 18 12.176 12.686 -9.607 1.00 12.14 C ATOM 232 C THR A 18 11.191 13.684 -10.207 1.00 0.12 C ATOM 233 O THR A 18 9.977 13.494 -10.136 1.00 43.33 O ATOM 234 CB THR A 18 11.563 12.084 -8.329 1.00 20.11 C ATOM 235 OG1 THR A 18 12.537 12.065 -7.280 1.00 52.41 O ATOM 236 CG2 THR A 18 11.059 10.671 -8.584 1.00 61.14 C ATOM 0 H THR A 18 14.251 12.882 -9.813 1.00 41.32 H new ATOM 0 HA THR A 18 12.362 11.886 -10.324 1.00 12.14 H new ATOM 0 HB THR A 18 10.719 12.706 -8.030 1.00 20.11 H new ATOM 0 HG1 THR A 18 12.139 11.682 -6.471 1.00 52.41 H new ATOM 0 HG21 THR A 18 10.630 10.267 -7.667 1.00 61.14 H new ATOM 0 HG22 THR A 18 10.296 10.692 -9.363 1.00 61.14 H new ATOM 0 HG23 THR A 18 11.889 10.041 -8.905 1.00 61.14 H new ATOM 244 N LYS A 19 11.722 14.749 -10.800 1.00 24.43 N ATOM 245 CA LYS A 19 10.891 15.776 -11.415 1.00 54.32 C ATOM 246 C LYS A 19 10.068 15.197 -12.562 1.00 5.03 C ATOM 247 O LYS A 19 10.615 14.782 -13.584 1.00 1.41 O ATOM 248 CB LYS A 19 11.762 16.925 -11.928 1.00 31.15 C ATOM 249 CG LYS A 19 10.967 18.151 -12.345 1.00 12.12 C ATOM 250 CD LYS A 19 11.813 19.412 -12.282 1.00 65.32 C ATOM 251 CE LYS A 19 11.636 20.265 -13.528 1.00 73.45 C ATOM 252 NZ LYS A 19 12.307 21.587 -13.397 1.00 5.42 N1+ ATOM 0 H LYS A 19 12.725 14.922 -10.867 1.00 24.43 H new ATOM 0 HA LYS A 19 10.207 16.156 -10.657 1.00 54.32 H new ATOM 0 HB2 LYS A 19 12.470 17.209 -11.149 1.00 31.15 H new ATOM 0 HB3 LYS A 19 12.347 16.575 -12.779 1.00 31.15 H new ATOM 0 HG2 LYS A 19 10.591 18.014 -13.359 1.00 12.12 H new ATOM 0 HG3 LYS A 19 10.099 18.261 -11.695 1.00 12.12 H new ATOM 0 HD2 LYS A 19 11.538 19.992 -11.401 1.00 65.32 H new ATOM 0 HD3 LYS A 19 12.863 19.142 -12.171 1.00 65.32 H new ATOM 0 HE2 LYS A 19 12.042 19.736 -14.390 1.00 73.45 H new ATOM 0 HE3 LYS A 19 10.573 20.415 -13.717 1.00 73.45 H new ATOM 0 HZ1 LYS A 19 12.162 22.137 -14.267 1.00 5.42 H new ATOM 0 HZ2 LYS A 19 11.903 22.103 -12.590 1.00 5.42 H new ATOM 0 HZ3 LYS A 19 13.326 21.445 -13.242 1.00 5.42 H new ATOM 266 N CYS A 20 8.752 15.171 -12.385 1.00 12.34 N ATOM 267 CA CYS A 20 7.853 14.644 -13.404 1.00 63.31 C ATOM 268 C CYS A 20 7.559 15.697 -14.468 1.00 50.42 C ATOM 269 O CYS A 20 7.214 16.836 -14.150 1.00 64.11 O ATOM 270 CB CYS A 20 6.546 14.169 -12.765 1.00 14.32 C ATOM 271 SG CYS A 20 6.776 13.080 -11.324 1.00 33.53 S ATOM 0 H CYS A 20 8.284 15.509 -11.544 1.00 12.34 H new ATOM 0 HA CYS A 20 8.344 13.797 -13.883 1.00 63.31 H new ATOM 0 HB2 CYS A 20 5.966 15.040 -12.460 1.00 14.32 H new ATOM 0 HB3 CYS A 20 5.958 13.641 -13.516 1.00 14.32 H new ATOM 276 N ILE A 21 7.696 15.309 -15.731 1.00 65.14 N ATOM 277 CA ILE A 21 7.445 16.219 -16.841 1.00 71.13 C ATOM 278 C ILE A 21 6.545 15.573 -17.889 1.00 21.24 C ATOM 279 O ILE A 21 6.420 14.350 -17.968 1.00 4.53 O ATOM 280 CB ILE A 21 8.757 16.665 -17.513 1.00 4.23 C ATOM 281 CG1 ILE A 21 9.702 15.473 -17.679 1.00 34.54 C ATOM 282 CG2 ILE A 21 9.422 17.765 -16.698 1.00 21.30 C ATOM 283 CD1 ILE A 21 10.963 15.802 -18.445 1.00 4.53 C ATOM 0 H ILE A 21 7.980 14.370 -16.011 1.00 65.14 H new ATOM 0 HA ILE A 21 6.945 17.093 -16.424 1.00 71.13 H new ATOM 0 HB ILE A 21 8.525 17.061 -18.502 1.00 4.23 H new ATOM 0 HG12 ILE A 21 9.974 15.096 -16.693 1.00 34.54 H new ATOM 0 HG13 ILE A 21 9.174 14.670 -18.193 1.00 34.54 H new ATOM 0 HG21 ILE A 21 10.348 18.070 -17.186 1.00 21.30 H new ATOM 0 HG22 ILE A 21 8.751 18.621 -16.626 1.00 21.30 H new ATOM 0 HG23 ILE A 21 9.644 17.393 -15.698 1.00 21.30 H new ATOM 0 HD11 ILE A 21 11.584 14.910 -18.523 1.00 4.53 H new ATOM 0 HD12 ILE A 21 10.701 16.151 -19.444 1.00 4.53 H new ATOM 0 HD13 ILE A 21 11.514 16.583 -17.921 1.00 4.53 H new ATOM 295 N PRO A 22 5.903 16.411 -18.716 1.00 31.44 N ATOM 296 CA PRO A 22 5.005 15.944 -19.776 1.00 61.50 C ATOM 297 C PRO A 22 5.754 15.248 -20.907 1.00 5.31 C ATOM 298 O PRO A 22 6.820 15.700 -21.327 1.00 14.11 O ATOM 299 CB PRO A 22 4.352 17.232 -20.282 1.00 2.31 C ATOM 300 CG PRO A 22 5.331 18.306 -19.955 1.00 42.54 C ATOM 301 CD PRO A 22 6.004 17.879 -18.680 1.00 13.40 C ATOM 0 HA PRO A 22 4.293 15.204 -19.409 1.00 61.50 H new ATOM 0 HB2 PRO A 22 4.160 17.184 -21.354 1.00 2.31 H new ATOM 0 HB3 PRO A 22 3.393 17.408 -19.794 1.00 2.31 H new ATOM 0 HG2 PRO A 22 6.058 18.429 -20.758 1.00 42.54 H new ATOM 0 HG3 PRO A 22 4.830 19.266 -19.829 1.00 42.54 H new ATOM 0 HD2 PRO A 22 7.042 18.210 -18.643 1.00 13.40 H new ATOM 0 HD3 PRO A 22 5.506 18.295 -17.804 1.00 13.40 H new ATOM 309 N GLN A 23 5.192 14.146 -21.393 1.00 41.22 N ATOM 310 CA GLN A 23 5.810 13.389 -22.476 1.00 24.23 C ATOM 311 C GLN A 23 6.222 14.309 -23.619 1.00 50.42 C ATOM 312 O GLN A 23 7.160 14.015 -24.360 1.00 1.25 O ATOM 313 CB GLN A 23 4.847 12.317 -22.989 1.00 74.21 C ATOM 314 CG GLN A 23 5.226 10.906 -22.568 1.00 52.24 C ATOM 315 CD GLN A 23 4.645 10.523 -21.221 1.00 32.10 C ATOM 316 OE1 GLN A 23 3.451 10.697 -20.976 1.00 10.44 O ATOM 317 NE2 GLN A 23 5.489 9.999 -20.340 1.00 40.43 N ATOM 0 H GLN A 23 4.311 13.758 -21.055 1.00 41.22 H new ATOM 0 HA GLN A 23 6.705 12.907 -22.084 1.00 24.23 H new ATOM 0 HB2 GLN A 23 3.843 12.538 -22.626 1.00 74.21 H new ATOM 0 HB3 GLN A 23 4.810 12.365 -24.077 1.00 74.21 H new ATOM 0 HG2 GLN A 23 4.879 10.200 -23.323 1.00 52.24 H new ATOM 0 HG3 GLN A 23 6.312 10.822 -22.528 1.00 52.24 H new ATOM 0 HE21 GLN A 23 6.471 9.873 -20.587 1.00 40.43 H new ATOM 0 HE22 GLN A 23 5.156 9.722 -19.417 1.00 40.43 H new ATOM 326 N PHE A 24 5.515 15.426 -23.757 1.00 71.23 N ATOM 327 CA PHE A 24 5.806 16.390 -24.812 1.00 35.11 C ATOM 328 C PHE A 24 7.287 16.759 -24.816 1.00 75.12 C ATOM 329 O PHE A 24 7.850 17.094 -25.859 1.00 42.14 O ATOM 330 CB PHE A 24 4.955 17.649 -24.631 1.00 72.12 C ATOM 331 CG PHE A 24 3.807 17.740 -25.596 1.00 42.31 C ATOM 332 CD1 PHE A 24 4.028 18.057 -26.927 1.00 5.14 C ATOM 333 CD2 PHE A 24 2.509 17.509 -25.172 1.00 75.50 C ATOM 334 CE1 PHE A 24 2.974 18.143 -27.816 1.00 32.54 C ATOM 335 CE2 PHE A 24 1.451 17.593 -26.057 1.00 74.32 C ATOM 336 CZ PHE A 24 1.684 17.910 -27.381 1.00 70.55 C ATOM 0 H PHE A 24 4.736 15.686 -23.151 1.00 71.23 H new ATOM 0 HA PHE A 24 5.561 15.930 -25.769 1.00 35.11 H new ATOM 0 HB2 PHE A 24 4.566 17.672 -23.613 1.00 72.12 H new ATOM 0 HB3 PHE A 24 5.590 18.527 -24.750 1.00 72.12 H new ATOM 0 HD1 PHE A 24 5.035 18.239 -27.273 1.00 5.14 H new ATOM 0 HD2 PHE A 24 2.321 17.260 -24.138 1.00 75.50 H new ATOM 0 HE1 PHE A 24 3.159 18.392 -28.850 1.00 32.54 H new ATOM 0 HE2 PHE A 24 0.443 17.411 -25.714 1.00 74.32 H new ATOM 0 HZ PHE A 24 0.859 17.976 -28.075 1.00 70.55 H new ATOM 346 N TRP A 25 7.909 16.697 -23.645 1.00 52.42 N ATOM 347 CA TRP A 25 9.324 17.026 -23.514 1.00 52.30 C ATOM 348 C TRP A 25 10.150 15.775 -23.237 1.00 44.14 C ATOM 349 O TRP A 25 10.918 15.727 -22.276 1.00 11.31 O ATOM 350 CB TRP A 25 9.529 18.047 -22.393 1.00 63.11 C ATOM 351 CG TRP A 25 8.485 19.122 -22.370 1.00 23.31 C ATOM 352 CD1 TRP A 25 7.727 19.551 -23.421 1.00 52.23 C ATOM 353 CD2 TRP A 25 8.085 19.903 -21.238 1.00 70.45 C ATOM 354 NE1 TRP A 25 6.881 20.553 -23.012 1.00 35.03 N ATOM 355 CE2 TRP A 25 7.080 20.787 -21.677 1.00 63.03 C ATOM 356 CE3 TRP A 25 8.477 19.941 -19.897 1.00 40.04 C ATOM 357 CZ2 TRP A 25 6.464 21.697 -20.822 1.00 63.01 C ATOM 358 CZ3 TRP A 25 7.866 20.845 -19.050 1.00 41.31 C ATOM 359 CH2 TRP A 25 6.868 21.712 -19.515 1.00 15.25 C ATOM 0 H TRP A 25 7.457 16.422 -22.773 1.00 52.42 H new ATOM 0 HA TRP A 25 9.660 17.459 -24.456 1.00 52.30 H new ATOM 0 HB2 TRP A 25 9.527 17.528 -21.434 1.00 63.11 H new ATOM 0 HB3 TRP A 25 10.511 18.507 -22.505 1.00 63.11 H new ATOM 0 HD1 TRP A 25 7.784 19.160 -24.426 1.00 52.23 H new ATOM 0 HE1 TRP A 25 6.213 21.043 -23.606 1.00 35.03 H new ATOM 0 HE3 TRP A 25 9.244 19.275 -19.530 1.00 40.04 H new ATOM 0 HZ2 TRP A 25 5.695 22.367 -21.178 1.00 63.01 H new ATOM 0 HZ3 TRP A 25 8.162 20.884 -18.012 1.00 41.31 H new ATOM 0 HH2 TRP A 25 6.408 22.406 -18.827 1.00 15.25 H new ATOM 370 N ARG A 26 9.988 14.763 -24.084 1.00 14.52 N ATOM 371 CA ARG A 26 10.718 13.512 -23.929 1.00 22.33 C ATOM 372 C ARG A 26 11.648 13.274 -25.115 1.00 55.32 C ATOM 373 O ARG A 26 11.208 13.237 -26.265 1.00 32.22 O ATOM 374 CB ARG A 26 9.743 12.342 -23.789 1.00 72.21 C ATOM 375 CG ARG A 26 10.409 11.041 -23.369 1.00 75.23 C ATOM 376 CD ARG A 26 9.708 10.418 -22.172 1.00 63.22 C ATOM 377 NE ARG A 26 9.645 8.963 -22.272 1.00 30.41 N ATOM 378 CZ ARG A 26 10.657 8.159 -21.963 1.00 2.54 C ATOM 379 NH1 ARG A 26 11.804 8.669 -21.536 1.00 64.44 N1+ ATOM 380 NH2 ARG A 26 10.522 6.845 -22.079 1.00 64.34 N ATOM 0 H ARG A 26 9.357 14.786 -24.885 1.00 14.52 H new ATOM 0 HA ARG A 26 11.322 13.583 -23.025 1.00 22.33 H new ATOM 0 HB2 ARG A 26 8.979 12.602 -23.056 1.00 72.21 H new ATOM 0 HB3 ARG A 26 9.233 12.189 -24.740 1.00 72.21 H new ATOM 0 HG2 ARG A 26 10.399 10.340 -24.203 1.00 75.23 H new ATOM 0 HG3 ARG A 26 11.454 11.229 -23.123 1.00 75.23 H new ATOM 0 HD2 ARG A 26 10.234 10.696 -21.259 1.00 63.22 H new ATOM 0 HD3 ARG A 26 8.698 10.820 -22.094 1.00 63.22 H new ATOM 0 HE ARG A 26 8.776 8.540 -22.597 1.00 30.41 H new ATOM 0 HH11 ARG A 26 11.910 9.679 -21.444 1.00 64.44 H new ATOM 0 HH12 ARG A 26 12.580 8.051 -21.299 1.00 64.44 H new ATOM 0 HH21 ARG A 26 9.640 6.450 -22.406 1.00 64.34 H new ATOM 0 HH22 ARG A 26 11.300 6.229 -21.841 1.00 64.34 H new ATOM 394 N CYS A 27 12.936 13.115 -24.828 1.00 74.10 N ATOM 395 CA CYS A 27 13.928 12.882 -25.871 1.00 3.42 C ATOM 396 C CYS A 27 13.778 13.896 -27.002 1.00 2.12 C ATOM 397 O CYS A 27 14.040 13.588 -28.165 1.00 5.25 O ATOM 398 CB CYS A 27 13.795 11.462 -26.423 1.00 11.11 C ATOM 399 SG CYS A 27 14.429 10.168 -25.309 1.00 2.32 S ATOM 0 H CYS A 27 13.317 13.143 -23.882 1.00 74.10 H new ATOM 0 HA CYS A 27 14.917 13.001 -25.429 1.00 3.42 H new ATOM 0 HB2 CYS A 27 12.744 11.262 -26.633 1.00 11.11 H new ATOM 0 HB3 CYS A 27 14.327 11.402 -27.372 1.00 11.11 H new ATOM 0 HG CYS A 27 14.270 9.003 -25.863 1.00 2.32 H new ATOM 404 N ASP A 28 13.354 15.105 -26.652 1.00 40.51 N ATOM 405 CA ASP A 28 13.169 16.165 -27.636 1.00 44.53 C ATOM 406 C ASP A 28 14.443 16.992 -27.789 1.00 30.11 C ATOM 407 O ASP A 28 14.731 17.513 -28.866 1.00 13.03 O ATOM 408 CB ASP A 28 12.005 17.070 -27.231 1.00 63.22 C ATOM 409 CG ASP A 28 12.386 18.052 -26.141 1.00 54.23 C ATOM 410 OD1 ASP A 28 13.048 19.062 -26.459 1.00 40.22 O1- ATOM 411 OD2 ASP A 28 12.024 17.810 -24.971 1.00 32.15 O ATOM 0 H ASP A 28 13.132 15.376 -25.694 1.00 40.51 H new ATOM 0 HA ASP A 28 12.940 15.700 -28.595 1.00 44.53 H new ATOM 0 HB2 ASP A 28 11.655 17.620 -28.105 1.00 63.22 H new ATOM 0 HB3 ASP A 28 11.173 16.455 -26.887 1.00 63.22 H new ATOM 416 N GLY A 29 15.202 17.109 -26.703 1.00 34.34 N ATOM 417 CA GLY A 29 16.433 17.874 -26.738 1.00 11.30 C ATOM 418 C GLY A 29 16.425 19.031 -25.758 1.00 73.11 C ATOM 419 O GLY A 29 16.996 20.086 -26.030 1.00 42.24 O ATOM 0 H GLY A 29 14.985 16.687 -25.800 1.00 34.34 H new ATOM 0 HA2 GLY A 29 17.272 17.216 -26.512 1.00 11.30 H new ATOM 0 HA3 GLY A 29 16.591 18.257 -27.746 1.00 11.30 H new ATOM 423 N GLN A 30 15.772 18.834 -24.617 1.00 21.21 N ATOM 424 CA GLN A 30 15.690 19.871 -23.595 1.00 21.31 C ATOM 425 C GLN A 30 16.312 19.397 -22.287 1.00 44.10 C ATOM 426 O GLN A 30 16.192 18.228 -21.917 1.00 12.31 O ATOM 427 CB GLN A 30 14.232 20.273 -23.363 1.00 75.54 C ATOM 428 CG GLN A 30 13.898 21.667 -23.869 1.00 52.51 C ATOM 429 CD GLN A 30 14.460 21.939 -25.251 1.00 24.10 C ATOM 430 OE1 GLN A 30 13.899 21.508 -26.258 1.00 14.25 O ATOM 431 NE2 GLN A 30 15.578 22.655 -25.305 1.00 33.54 N ATOM 0 H GLN A 30 15.292 17.966 -24.377 1.00 21.21 H new ATOM 0 HA GLN A 30 16.248 20.738 -23.948 1.00 21.31 H new ATOM 0 HB2 GLN A 30 13.582 19.551 -23.856 1.00 75.54 H new ATOM 0 HB3 GLN A 30 14.015 20.221 -22.296 1.00 75.54 H new ATOM 0 HG2 GLN A 30 12.815 21.791 -23.891 1.00 52.51 H new ATOM 0 HG3 GLN A 30 14.290 22.406 -23.170 1.00 52.51 H new ATOM 0 HE21 GLN A 30 16.010 22.993 -24.445 1.00 33.54 H new ATOM 0 HE22 GLN A 30 16.005 22.867 -26.207 1.00 33.54 H new ATOM 440 N VAL A 31 16.980 20.311 -21.589 1.00 72.32 N ATOM 441 CA VAL A 31 17.621 19.987 -20.321 1.00 64.21 C ATOM 442 C VAL A 31 16.660 20.179 -19.153 1.00 64.44 C ATOM 443 O VAL A 31 17.071 20.190 -17.993 1.00 72.14 O ATOM 444 CB VAL A 31 18.874 20.853 -20.088 1.00 63.50 C ATOM 445 CG1 VAL A 31 19.731 20.265 -18.977 1.00 32.40 C ATOM 446 CG2 VAL A 31 19.675 20.988 -21.375 1.00 32.13 C ATOM 0 H VAL A 31 17.091 21.282 -21.881 1.00 72.32 H new ATOM 0 HA VAL A 31 17.917 18.939 -20.375 1.00 64.21 H new ATOM 0 HB VAL A 31 18.554 21.848 -19.779 1.00 63.50 H new ATOM 0 HG11 VAL A 31 20.611 20.890 -18.827 1.00 32.40 H new ATOM 0 HG12 VAL A 31 19.153 20.225 -18.054 1.00 32.40 H new ATOM 0 HG13 VAL A 31 20.044 19.258 -19.253 1.00 32.40 H new ATOM 0 HG21 VAL A 31 20.556 21.603 -21.192 1.00 32.13 H new ATOM 0 HG22 VAL A 31 19.986 20.000 -21.715 1.00 32.13 H new ATOM 0 HG23 VAL A 31 19.057 21.458 -22.140 1.00 32.13 H new ATOM 456 N ASP A 32 15.378 20.328 -19.469 1.00 54.42 N ATOM 457 CA ASP A 32 14.357 20.518 -18.446 1.00 23.04 C ATOM 458 C ASP A 32 14.630 19.633 -17.234 1.00 23.40 C ATOM 459 O ASP A 32 14.412 20.039 -16.092 1.00 42.44 O ATOM 460 CB ASP A 32 12.971 20.210 -19.016 1.00 41.42 C ATOM 461 CG ASP A 32 12.511 18.803 -18.692 1.00 72.15 C ATOM 462 OD1 ASP A 32 12.066 18.571 -17.549 1.00 0.14 O ATOM 463 OD2 ASP A 32 12.595 17.932 -19.583 1.00 72.33 O1- ATOM 0 H ASP A 32 15.022 20.321 -20.425 1.00 54.42 H new ATOM 0 HA ASP A 32 14.387 21.560 -18.126 1.00 23.04 H new ATOM 0 HB2 ASP A 32 12.251 20.925 -18.618 1.00 41.42 H new ATOM 0 HB3 ASP A 32 12.988 20.343 -20.098 1.00 41.42 H new ATOM 468 N CYS A 33 15.107 18.419 -17.490 1.00 75.52 N ATOM 469 CA CYS A 33 15.408 17.474 -16.422 1.00 2.32 C ATOM 470 C CYS A 33 16.641 17.915 -15.637 1.00 3.01 C ATOM 471 O CYS A 33 17.707 18.137 -16.210 1.00 61.24 O ATOM 472 CB CYS A 33 15.631 16.074 -16.998 1.00 1.10 C ATOM 473 SG CYS A 33 14.099 15.121 -17.248 1.00 75.31 S ATOM 0 H CYS A 33 15.293 18.067 -18.429 1.00 75.52 H new ATOM 0 HA CYS A 33 14.556 17.449 -15.743 1.00 2.32 H new ATOM 0 HB2 CYS A 33 16.150 16.164 -17.952 1.00 1.10 H new ATOM 0 HB3 CYS A 33 16.287 15.518 -16.329 1.00 1.10 H new ATOM 478 N ASP A 34 16.486 18.041 -14.324 1.00 32.22 N ATOM 479 CA ASP A 34 17.585 18.455 -13.460 1.00 44.01 C ATOM 480 C ASP A 34 18.786 17.529 -13.629 1.00 42.21 C ATOM 481 O ASP A 34 19.933 17.954 -13.498 1.00 73.14 O ATOM 482 CB ASP A 34 17.137 18.467 -11.998 1.00 24.14 C ATOM 483 CG ASP A 34 16.655 19.833 -11.552 1.00 10.33 C ATOM 484 OD1 ASP A 34 15.636 20.309 -12.095 1.00 74.12 O1- ATOM 485 OD2 ASP A 34 17.296 20.427 -10.660 1.00 60.02 O ATOM 0 H ASP A 34 15.609 17.862 -13.834 1.00 32.22 H new ATOM 0 HA ASP A 34 17.882 19.463 -13.749 1.00 44.01 H new ATOM 0 HB2 ASP A 34 16.337 17.740 -11.860 1.00 24.14 H new ATOM 0 HB3 ASP A 34 17.966 18.153 -11.364 1.00 24.14 H new ATOM 490 N ASN A 35 18.514 16.260 -13.919 1.00 15.22 N ATOM 491 CA ASN A 35 19.571 15.274 -14.104 1.00 4.43 C ATOM 492 C ASN A 35 19.857 15.054 -15.586 1.00 73.31 C ATOM 493 O ASN A 35 20.624 14.166 -15.956 1.00 71.34 O ATOM 494 CB ASN A 35 19.183 13.950 -13.445 1.00 23.30 C ATOM 495 CG ASN A 35 17.695 13.674 -13.534 1.00 32.03 C ATOM 496 OD1 ASN A 35 17.225 13.040 -14.479 1.00 55.14 O ATOM 497 ND2 ASN A 35 16.945 14.150 -12.547 1.00 75.32 N ATOM 0 H ASN A 35 17.570 15.891 -14.031 1.00 15.22 H new ATOM 0 HA ASN A 35 20.476 15.655 -13.631 1.00 4.43 H new ATOM 0 HB2 ASN A 35 19.730 13.136 -13.921 1.00 23.30 H new ATOM 0 HB3 ASN A 35 19.485 13.966 -12.398 1.00 23.30 H new ATOM 0 HD21 ASN A 35 15.937 13.995 -12.552 1.00 75.32 H new ATOM 0 HD22 ASN A 35 17.377 14.670 -11.783 1.00 75.32 H new ATOM 504 N GLY A 36 19.234 15.870 -16.431 1.00 12.13 N ATOM 505 CA GLY A 36 19.434 15.749 -17.863 1.00 20.34 C ATOM 506 C GLY A 36 19.213 14.334 -18.362 1.00 32.44 C ATOM 507 O GLY A 36 19.787 13.927 -19.371 1.00 43.21 O ATOM 0 H GLY A 36 18.594 16.613 -16.149 1.00 12.13 H new ATOM 0 HA2 GLY A 36 18.752 16.424 -18.380 1.00 20.34 H new ATOM 0 HA3 GLY A 36 20.447 16.065 -18.113 1.00 20.34 H new ATOM 511 N SER A 37 18.377 13.582 -17.651 1.00 51.13 N ATOM 512 CA SER A 37 18.086 12.203 -18.025 1.00 14.25 C ATOM 513 C SER A 37 17.328 12.147 -19.348 1.00 22.12 C ATOM 514 O SER A 37 17.274 11.105 -20.000 1.00 35.50 O ATOM 515 CB SER A 37 17.268 11.518 -16.927 1.00 25.21 C ATOM 516 OG SER A 37 16.563 10.401 -17.439 1.00 32.23 O ATOM 0 H SER A 37 17.891 13.904 -16.814 1.00 51.13 H new ATOM 0 HA SER A 37 19.033 11.677 -18.146 1.00 14.25 H new ATOM 0 HB2 SER A 37 17.930 11.197 -16.123 1.00 25.21 H new ATOM 0 HB3 SER A 37 16.564 12.230 -16.496 1.00 25.21 H new ATOM 0 HG SER A 37 15.860 10.140 -16.808 1.00 32.23 H new ATOM 522 N ASP A 38 16.745 13.275 -19.737 1.00 42.42 N ATOM 523 CA ASP A 38 15.992 13.356 -20.983 1.00 11.33 C ATOM 524 C ASP A 38 16.929 13.522 -22.176 1.00 5.12 C ATOM 525 O ASP A 38 16.560 13.228 -23.312 1.00 21.42 O ATOM 526 CB ASP A 38 15.003 14.522 -20.930 1.00 52.33 C ATOM 527 CG ASP A 38 15.622 15.781 -20.354 1.00 53.02 C ATOM 528 OD1 ASP A 38 16.860 15.922 -20.431 1.00 13.33 O ATOM 529 OD2 ASP A 38 14.867 16.626 -19.828 1.00 70.32 O1- ATOM 0 H ASP A 38 16.779 14.146 -19.208 1.00 42.42 H new ATOM 0 HA ASP A 38 15.439 12.425 -21.106 1.00 11.33 H new ATOM 0 HB2 ASP A 38 14.635 14.729 -21.935 1.00 52.33 H new ATOM 0 HB3 ASP A 38 14.141 14.236 -20.328 1.00 52.33 H new ATOM 534 N GLU A 39 18.142 13.995 -21.907 1.00 12.13 N ATOM 535 CA GLU A 39 19.131 14.201 -22.959 1.00 33.44 C ATOM 536 C GLU A 39 20.371 13.347 -22.715 1.00 62.11 C ATOM 537 O GLU A 39 21.496 13.791 -22.940 1.00 65.51 O ATOM 538 CB GLU A 39 19.523 15.678 -23.039 1.00 71.22 C ATOM 539 CG GLU A 39 18.335 16.617 -23.164 1.00 2.31 C ATOM 540 CD GLU A 39 17.196 16.015 -23.962 1.00 60.52 C ATOM 541 OE1 GLU A 39 17.462 15.460 -25.050 1.00 65.40 O ATOM 542 OE2 GLU A 39 16.039 16.097 -23.502 1.00 14.44 O1- ATOM 0 H GLU A 39 18.463 14.242 -20.971 1.00 12.13 H new ATOM 0 HA GLU A 39 18.684 13.899 -23.906 1.00 33.44 H new ATOM 0 HB2 GLU A 39 20.093 15.943 -22.148 1.00 71.22 H new ATOM 0 HB3 GLU A 39 20.183 15.824 -23.894 1.00 71.22 H new ATOM 0 HG2 GLU A 39 17.977 16.878 -22.168 1.00 2.31 H new ATOM 0 HG3 GLU A 39 18.657 17.543 -23.640 1.00 2.31 H new ATOM 549 N GLN A 40 20.155 12.119 -22.252 1.00 52.13 N ATOM 550 CA GLN A 40 21.255 11.204 -21.976 1.00 32.42 C ATOM 551 C GLN A 40 21.243 10.028 -22.949 1.00 13.43 C ATOM 552 O GLN A 40 20.962 8.895 -22.564 1.00 30.44 O ATOM 553 CB GLN A 40 21.170 10.691 -20.537 1.00 43.33 C ATOM 554 CG GLN A 40 21.928 11.552 -19.539 1.00 73.33 C ATOM 555 CD GLN A 40 22.950 10.764 -18.745 1.00 63.31 C ATOM 556 OE1 GLN A 40 24.020 10.425 -19.251 1.00 11.31 O ATOM 557 NE2 GLN A 40 22.624 10.465 -17.492 1.00 2.00 N ATOM 0 H GLN A 40 19.229 11.736 -22.061 1.00 52.13 H new ATOM 0 HA GLN A 40 22.190 11.750 -22.106 1.00 32.42 H new ATOM 0 HB2 GLN A 40 20.123 10.641 -20.239 1.00 43.33 H new ATOM 0 HB3 GLN A 40 21.562 9.674 -20.499 1.00 43.33 H new ATOM 0 HG2 GLN A 40 22.431 12.360 -20.071 1.00 73.33 H new ATOM 0 HG3 GLN A 40 21.219 12.015 -18.853 1.00 73.33 H new ATOM 0 HE21 GLN A 40 21.726 10.766 -17.113 1.00 2.00 H new ATOM 0 HE22 GLN A 40 23.272 9.934 -16.909 1.00 2.00 H new