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 37 SER OG : rot 49:sc= 1.31 USER MOD Set 1.2: A 40 GLN : amide:sc= 0.043 K(o=1.4,f=-5.7!) 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= -0.517 X(o=-0.52,f=-0.22) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.481 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.639 K(o=-0.64,f=-2.1!) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.72) USER MOD Single : A 35 ASN : amide:sc= -2.84 K(o=-2.8,f=-9.4!) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 4.070 9.990 -10.728 1.00 33.53 N ATOM 79 CA CYS A 7 3.771 11.071 -11.659 1.00 33.20 C ATOM 80 C CYS A 7 2.358 10.934 -12.217 1.00 35.52 C ATOM 81 O CYS A 7 1.568 10.118 -11.743 1.00 32.42 O ATOM 82 CB CYS A 7 4.784 11.081 -12.804 1.00 45.05 C ATOM 83 SG CYS A 7 6.522 11.131 -12.259 1.00 21.20 S ATOM 0 HA CYS A 7 3.838 12.013 -11.115 1.00 33.20 H new ATOM 0 HB2 CYS A 7 4.632 10.193 -13.417 1.00 45.05 H new ATOM 0 HB3 CYS A 7 4.589 11.944 -13.440 1.00 45.05 H new ATOM 88 N SER A 8 2.046 11.738 -13.229 1.00 15.21 N ATOM 89 CA SER A 8 0.727 11.709 -13.851 1.00 31.21 C ATOM 90 C SER A 8 0.690 10.705 -14.999 1.00 11.42 C ATOM 91 O SER A 8 1.635 9.944 -15.205 1.00 44.32 O ATOM 92 CB SER A 8 0.350 13.101 -14.362 1.00 41.42 C ATOM 93 OG SER A 8 -0.522 13.757 -13.458 1.00 40.40 O ATOM 0 H SER A 8 2.689 12.418 -13.636 1.00 15.21 H new ATOM 0 HA SER A 8 0.003 11.399 -13.097 1.00 31.21 H new ATOM 0 HB2 SER A 8 1.252 13.698 -14.500 1.00 41.42 H new ATOM 0 HB3 SER A 8 -0.129 13.016 -15.338 1.00 41.42 H new ATOM 0 HG SER A 8 -0.747 14.645 -13.806 1.00 40.40 H new ATOM 99 N LEU A 9 -0.409 10.711 -15.746 1.00 31.15 N ATOM 100 CA LEU A 9 -0.572 9.801 -16.875 1.00 1.33 C ATOM 101 C LEU A 9 0.438 10.113 -17.974 1.00 3.22 C ATOM 102 O LEU A 9 1.345 9.325 -18.238 1.00 45.12 O ATOM 103 CB LEU A 9 -1.994 9.897 -17.431 1.00 1.51 C ATOM 104 CG LEU A 9 -3.108 10.069 -16.398 1.00 53.42 C ATOM 105 CD1 LEU A 9 -4.470 9.855 -17.041 1.00 71.23 C ATOM 106 CD2 LEU A 9 -2.909 9.111 -15.234 1.00 32.51 C ATOM 0 H LEU A 9 -1.200 11.336 -15.590 1.00 31.15 H new ATOM 0 HA LEU A 9 -0.395 8.785 -16.521 1.00 1.33 H new ATOM 0 HB2 LEU A 9 -2.036 10.737 -18.124 1.00 1.51 H new ATOM 0 HB3 LEU A 9 -2.198 8.996 -18.009 1.00 1.51 H new ATOM 0 HG LEU A 9 -3.067 11.088 -16.014 1.00 53.42 H new ATOM 0 HD11 LEU A 9 -5.250 9.981 -16.291 1.00 71.23 H new ATOM 0 HD12 LEU A 9 -4.613 10.582 -17.840 1.00 71.23 H new ATOM 0 HD13 LEU A 9 -4.523 8.848 -17.454 1.00 71.23 H new ATOM 0 HD21 LEU A 9 -3.711 9.248 -14.509 1.00 32.51 H new ATOM 0 HD22 LEU A 9 -2.923 8.085 -15.601 1.00 32.51 H new ATOM 0 HD23 LEU A 9 -1.950 9.313 -14.757 1.00 32.51 H new ATOM 118 N GLY A 10 0.275 11.269 -18.612 1.00 25.13 N ATOM 119 CA GLY A 10 1.181 11.665 -19.673 1.00 61.13 C ATOM 120 C GLY A 10 2.391 12.416 -19.153 1.00 71.34 C ATOM 121 O GLY A 10 2.765 13.456 -19.696 1.00 33.42 O ATOM 0 H GLY A 10 -0.469 11.938 -18.412 1.00 25.13 H new ATOM 0 HA2 GLY A 10 1.512 10.778 -20.213 1.00 61.13 H new ATOM 0 HA3 GLY A 10 0.647 12.292 -20.387 1.00 61.13 H new ATOM 125 N TYR A 11 3.003 11.891 -18.098 1.00 31.23 N ATOM 126 CA TYR A 11 4.175 12.522 -17.501 1.00 63.33 C ATOM 127 C TYR A 11 5.157 11.472 -16.989 1.00 11.30 C ATOM 128 O TYR A 11 4.756 10.445 -16.442 1.00 72.31 O ATOM 129 CB TYR A 11 3.756 13.446 -16.357 1.00 31.11 C ATOM 130 CG TYR A 11 2.858 14.582 -16.794 1.00 2.23 C ATOM 131 CD1 TYR A 11 1.498 14.381 -16.996 1.00 43.11 C ATOM 132 CD2 TYR A 11 3.371 15.856 -17.004 1.00 73.32 C ATOM 133 CE1 TYR A 11 0.675 15.416 -17.396 1.00 23.24 C ATOM 134 CE2 TYR A 11 2.555 16.897 -17.403 1.00 11.35 C ATOM 135 CZ TYR A 11 1.208 16.671 -17.597 1.00 14.41 C ATOM 136 OH TYR A 11 0.391 17.705 -17.994 1.00 0.44 O ATOM 0 H TYR A 11 2.707 11.030 -17.638 1.00 31.23 H new ATOM 0 HA TYR A 11 4.671 13.112 -18.272 1.00 63.33 H new ATOM 0 HB2 TYR A 11 3.241 12.859 -15.597 1.00 31.11 H new ATOM 0 HB3 TYR A 11 4.649 13.860 -15.889 1.00 31.11 H new ATOM 0 HD1 TYR A 11 1.077 13.399 -16.838 1.00 43.11 H new ATOM 0 HD2 TYR A 11 4.425 16.036 -16.853 1.00 73.32 H new ATOM 0 HE1 TYR A 11 -0.380 15.243 -17.550 1.00 23.24 H new ATOM 0 HE2 TYR A 11 2.969 17.882 -17.562 1.00 11.35 H new ATOM 0 HH TYR A 11 0.922 18.523 -18.090 1.00 0.44 H new ATOM 146 N PHE A 12 6.446 11.740 -17.171 1.00 21.41 N ATOM 147 CA PHE A 12 7.487 10.819 -16.728 1.00 41.00 C ATOM 148 C PHE A 12 8.539 11.548 -15.897 1.00 24.20 C ATOM 149 O PHE A 12 8.804 12.735 -16.088 1.00 1.22 O ATOM 150 CB PHE A 12 8.148 10.145 -17.931 1.00 55.05 C ATOM 151 CG PHE A 12 8.920 11.096 -18.801 1.00 11.01 C ATOM 152 CD1 PHE A 12 8.261 11.978 -19.642 1.00 42.11 C ATOM 153 CD2 PHE A 12 10.306 11.107 -18.778 1.00 22.21 C ATOM 154 CE1 PHE A 12 8.970 12.853 -20.443 1.00 54.54 C ATOM 155 CE2 PHE A 12 11.020 11.980 -19.576 1.00 52.23 C ATOM 156 CZ PHE A 12 10.351 12.855 -20.410 1.00 33.32 C ATOM 0 H PHE A 12 6.795 12.586 -17.622 1.00 21.41 H new ATOM 0 HA PHE A 12 7.021 10.056 -16.105 1.00 41.00 H new ATOM 0 HB2 PHE A 12 8.819 9.363 -17.576 1.00 55.05 H new ATOM 0 HB3 PHE A 12 7.380 9.657 -18.532 1.00 55.05 H new ATOM 0 HD1 PHE A 12 7.181 11.982 -19.672 1.00 42.11 H new ATOM 0 HD2 PHE A 12 10.834 10.425 -18.128 1.00 22.21 H new ATOM 0 HE1 PHE A 12 8.444 13.535 -21.095 1.00 54.54 H new ATOM 0 HE2 PHE A 12 12.100 11.978 -19.548 1.00 52.23 H new ATOM 0 HZ PHE A 12 10.906 13.539 -21.035 1.00 33.32 H new ATOM 166 N PRO A 13 9.154 10.821 -14.953 1.00 1.40 N ATOM 167 CA PRO A 13 10.188 11.377 -14.074 1.00 20.15 C ATOM 168 C PRO A 13 11.482 11.682 -14.821 1.00 72.52 C ATOM 169 O PRO A 13 11.587 11.443 -16.025 1.00 22.11 O ATOM 170 CB PRO A 13 10.413 10.266 -13.045 1.00 42.51 C ATOM 171 CG PRO A 13 10.009 9.014 -13.745 1.00 10.04 C ATOM 172 CD PRO A 13 8.890 9.401 -14.671 1.00 30.53 C ATOM 0 HA PRO A 13 9.883 12.327 -13.636 1.00 20.15 H new ATOM 0 HB2 PRO A 13 11.455 10.224 -12.729 1.00 42.51 H new ATOM 0 HB3 PRO A 13 9.815 10.429 -12.149 1.00 42.51 H new ATOM 0 HG2 PRO A 13 10.846 8.590 -14.300 1.00 10.04 H new ATOM 0 HG3 PRO A 13 9.682 8.257 -13.033 1.00 10.04 H new ATOM 0 HD2 PRO A 13 8.898 8.803 -15.582 1.00 30.53 H new ATOM 0 HD3 PRO A 13 7.915 9.259 -14.204 1.00 30.53 H new ATOM 180 N CYS A 14 12.466 12.209 -14.100 1.00 73.15 N ATOM 181 CA CYS A 14 13.753 12.546 -14.695 1.00 11.32 C ATOM 182 C CYS A 14 14.861 11.661 -14.131 1.00 55.14 C ATOM 183 O CYS A 14 15.338 10.745 -14.799 1.00 11.01 O ATOM 184 CB CYS A 14 14.085 14.019 -14.443 1.00 14.13 C ATOM 185 SG CYS A 14 13.233 15.175 -15.564 1.00 52.14 S ATOM 0 H CYS A 14 12.396 12.412 -13.103 1.00 73.15 H new ATOM 0 HA CYS A 14 13.685 12.374 -15.769 1.00 11.32 H new ATOM 0 HB2 CYS A 14 13.824 14.268 -13.414 1.00 14.13 H new ATOM 0 HB3 CYS A 14 15.161 14.160 -14.542 1.00 14.13 H new ATOM 190 N GLY A 15 15.266 11.943 -12.896 1.00 75.51 N ATOM 191 CA GLY A 15 16.313 11.163 -12.263 1.00 2.41 C ATOM 192 C GLY A 15 16.285 11.273 -10.751 1.00 44.24 C ATOM 193 O GLY A 15 15.349 10.806 -10.105 1.00 65.15 O ATOM 0 H GLY A 15 14.888 12.697 -12.323 1.00 75.51 H new ATOM 0 HA2 GLY A 15 16.206 10.117 -12.550 1.00 2.41 H new ATOM 0 HA3 GLY A 15 17.283 11.497 -12.631 1.00 2.41 H new ATOM 197 N ASN A 16 17.317 11.893 -10.186 1.00 70.34 N ATOM 198 CA ASN A 16 17.409 12.061 -8.740 1.00 73.53 C ATOM 199 C ASN A 16 16.129 12.675 -8.182 1.00 33.02 C ATOM 200 O ASN A 16 15.403 12.037 -7.419 1.00 4.42 O ATOM 201 CB ASN A 16 18.608 12.941 -8.383 1.00 71.52 C ATOM 202 CG ASN A 16 19.877 12.504 -9.091 1.00 15.12 C ATOM 203 OD1 ASN A 16 20.443 11.455 -8.783 1.00 14.31 O ATOM 204 ND2 ASN A 16 20.328 13.311 -10.045 1.00 64.32 N ATOM 0 H ASN A 16 18.100 12.287 -10.707 1.00 70.34 H new ATOM 0 HA ASN A 16 17.544 11.076 -8.292 1.00 73.53 H new ATOM 0 HB2 ASN A 16 18.387 13.976 -8.645 1.00 71.52 H new ATOM 0 HB3 ASN A 16 18.768 12.912 -7.305 1.00 71.52 H new ATOM 0 HD21 ASN A 16 21.177 13.071 -10.557 1.00 64.32 H new ATOM 0 HD22 ASN A 16 19.825 14.171 -10.266 1.00 64.32 H new ATOM 211 N ILE A 17 15.858 13.917 -8.569 1.00 34.23 N ATOM 212 CA ILE A 17 14.665 14.617 -8.109 1.00 74.25 C ATOM 213 C ILE A 17 13.399 13.952 -8.639 1.00 12.23 C ATOM 214 O ILE A 17 12.306 14.159 -8.109 1.00 30.11 O ATOM 215 CB ILE A 17 14.676 16.094 -8.545 1.00 32.32 C ATOM 216 CG1 ILE A 17 16.016 16.743 -8.193 1.00 64.44 C ATOM 217 CG2 ILE A 17 13.528 16.848 -7.889 1.00 41.54 C ATOM 218 CD1 ILE A 17 16.100 18.203 -8.577 1.00 4.01 C ATOM 0 H ILE A 17 16.448 14.459 -9.200 1.00 34.23 H new ATOM 0 HA ILE A 17 14.670 14.568 -7.020 1.00 74.25 H new ATOM 0 HB ILE A 17 14.545 16.139 -9.626 1.00 32.32 H new ATOM 0 HG12 ILE A 17 16.186 16.647 -7.121 1.00 64.44 H new ATOM 0 HG13 ILE A 17 16.817 16.198 -8.693 1.00 64.44 H new ATOM 0 HG21 ILE A 17 13.549 17.890 -8.207 1.00 41.54 H new ATOM 0 HG22 ILE A 17 12.581 16.397 -8.185 1.00 41.54 H new ATOM 0 HG23 ILE A 17 13.631 16.797 -6.805 1.00 41.54 H new ATOM 0 HD11 ILE A 17 17.077 18.597 -8.298 1.00 4.01 H new ATOM 0 HD12 ILE A 17 15.962 18.305 -9.653 1.00 4.01 H new ATOM 0 HD13 ILE A 17 15.321 18.761 -8.057 1.00 4.01 H new ATOM 230 N THR A 18 13.552 13.149 -9.688 1.00 53.41 N ATOM 231 CA THR A 18 12.422 12.453 -10.290 1.00 3.14 C ATOM 232 C THR A 18 11.344 13.435 -10.732 1.00 34.10 C ATOM 233 O THR A 18 10.166 13.086 -10.810 1.00 11.13 O ATOM 234 CB THR A 18 11.804 11.436 -9.312 1.00 24.35 C ATOM 235 OG1 THR A 18 12.649 11.283 -8.165 1.00 72.33 O ATOM 236 CG2 THR A 18 11.608 10.086 -9.987 1.00 10.40 C ATOM 0 H THR A 18 14.449 12.965 -10.138 1.00 53.41 H new ATOM 0 HA THR A 18 12.805 11.922 -11.161 1.00 3.14 H new ATOM 0 HB THR A 18 10.830 11.813 -8.998 1.00 24.35 H new ATOM 0 HG1 THR A 18 12.248 10.636 -7.548 1.00 72.33 H new ATOM 0 HG21 THR A 18 11.170 9.384 -9.277 1.00 10.40 H new ATOM 0 HG22 THR A 18 10.942 10.200 -10.842 1.00 10.40 H new ATOM 0 HG23 THR A 18 12.571 9.706 -10.326 1.00 10.40 H new ATOM 244 N LYS A 19 11.753 14.665 -11.023 1.00 72.01 N ATOM 245 CA LYS A 19 10.822 15.699 -11.460 1.00 62.04 C ATOM 246 C LYS A 19 9.964 15.202 -12.620 1.00 11.20 C ATOM 247 O LYS A 19 10.452 15.025 -13.736 1.00 71.12 O ATOM 248 CB LYS A 19 11.586 16.957 -11.879 1.00 75.41 C ATOM 249 CG LYS A 19 10.683 18.126 -12.232 1.00 74.44 C ATOM 250 CD LYS A 19 11.135 19.406 -11.550 1.00 73.35 C ATOM 251 CE LYS A 19 12.047 20.226 -12.451 1.00 33.11 C ATOM 252 NZ LYS A 19 11.273 21.118 -13.358 1.00 54.40 N1+ ATOM 0 H LYS A 19 12.724 14.971 -10.964 1.00 72.01 H new ATOM 0 HA LYS A 19 10.167 15.941 -10.623 1.00 62.04 H new ATOM 0 HB2 LYS A 19 12.252 17.254 -11.069 1.00 75.41 H new ATOM 0 HB3 LYS A 19 12.214 16.721 -12.738 1.00 75.41 H new ATOM 0 HG2 LYS A 19 10.679 18.270 -13.312 1.00 74.44 H new ATOM 0 HG3 LYS A 19 9.659 17.898 -11.937 1.00 74.44 H new ATOM 0 HD2 LYS A 19 10.264 20.000 -11.275 1.00 73.35 H new ATOM 0 HD3 LYS A 19 11.659 19.162 -10.626 1.00 73.35 H new ATOM 0 HE2 LYS A 19 12.719 20.826 -11.838 1.00 33.11 H new ATOM 0 HE3 LYS A 19 12.669 19.556 -13.044 1.00 33.11 H new ATOM 0 HZ1 LYS A 19 11.930 21.660 -13.955 1.00 54.40 H new ATOM 0 HZ2 LYS A 19 10.650 20.544 -13.961 1.00 54.40 H new ATOM 0 HZ3 LYS A 19 10.698 21.774 -12.792 1.00 54.40 H new ATOM 266 N CYS A 20 8.682 14.980 -12.349 1.00 0.21 N ATOM 267 CA CYS A 20 7.755 14.506 -13.369 1.00 23.32 C ATOM 268 C CYS A 20 7.507 15.583 -14.421 1.00 74.54 C ATOM 269 O CYS A 20 7.088 16.695 -14.099 1.00 50.11 O ATOM 270 CB CYS A 20 6.429 14.088 -12.728 1.00 64.33 C ATOM 271 SG CYS A 20 6.614 13.000 -11.278 1.00 50.54 S ATOM 0 H CYS A 20 8.262 15.121 -11.430 1.00 0.21 H new ATOM 0 HA CYS A 20 8.203 13.641 -13.858 1.00 23.32 H new ATOM 0 HB2 CYS A 20 5.884 14.983 -12.430 1.00 64.33 H new ATOM 0 HB3 CYS A 20 5.821 13.579 -13.476 1.00 64.33 H new ATOM 276 N ILE A 21 7.766 15.242 -15.679 1.00 53.22 N ATOM 277 CA ILE A 21 7.569 16.179 -16.779 1.00 63.14 C ATOM 278 C ILE A 21 6.661 15.585 -17.851 1.00 45.10 C ATOM 279 O ILE A 21 6.506 14.369 -17.965 1.00 5.05 O ATOM 280 CB ILE A 21 8.910 16.581 -17.422 1.00 54.04 C ATOM 281 CG1 ILE A 21 9.803 15.353 -17.602 1.00 5.03 C ATOM 282 CG2 ILE A 21 9.610 17.633 -16.575 1.00 10.44 C ATOM 283 CD1 ILE A 21 10.825 15.504 -18.707 1.00 52.11 C ATOM 0 H ILE A 21 8.112 14.325 -15.962 1.00 53.22 H new ATOM 0 HA ILE A 21 7.097 17.067 -16.358 1.00 63.14 H new ATOM 0 HB ILE A 21 8.711 17.008 -18.405 1.00 54.04 H new ATOM 0 HG12 ILE A 21 10.321 15.150 -16.665 1.00 5.03 H new ATOM 0 HG13 ILE A 21 9.177 14.487 -17.814 1.00 5.03 H new ATOM 0 HG21 ILE A 21 10.556 17.906 -17.043 1.00 10.44 H new ATOM 0 HG22 ILE A 21 8.976 18.516 -16.495 1.00 10.44 H new ATOM 0 HG23 ILE A 21 9.800 17.231 -15.580 1.00 10.44 H new ATOM 0 HD11 ILE A 21 11.422 14.595 -18.777 1.00 52.11 H new ATOM 0 HD12 ILE A 21 10.314 15.676 -19.654 1.00 52.11 H new ATOM 0 HD13 ILE A 21 11.476 16.350 -18.487 1.00 52.11 H new ATOM 295 N PRO A 22 6.048 16.462 -18.659 1.00 1.22 N ATOM 296 CA PRO A 22 5.147 16.048 -19.739 1.00 45.34 C ATOM 297 C PRO A 22 5.889 15.364 -20.882 1.00 5.21 C ATOM 298 O PRO A 22 6.966 15.803 -21.285 1.00 74.42 O ATOM 299 CB PRO A 22 4.533 17.367 -20.214 1.00 23.15 C ATOM 300 CG PRO A 22 5.537 18.406 -19.850 1.00 42.10 C ATOM 301 CD PRO A 22 6.187 17.927 -18.582 1.00 63.33 C ATOM 0 HA PRO A 22 4.412 15.318 -19.400 1.00 45.34 H new ATOM 0 HB2 PRO A 22 4.349 17.354 -21.288 1.00 23.15 H new ATOM 0 HB3 PRO A 22 3.575 17.555 -19.729 1.00 23.15 H new ATOM 0 HG2 PRO A 22 6.274 18.531 -20.643 1.00 42.10 H new ATOM 0 HG3 PRO A 22 5.060 19.375 -19.702 1.00 42.10 H new ATOM 0 HD2 PRO A 22 7.233 18.229 -18.528 1.00 63.33 H new ATOM 0 HD3 PRO A 22 5.692 18.332 -17.699 1.00 63.33 H new ATOM 309 N GLN A 23 5.305 14.287 -21.399 1.00 42.22 N ATOM 310 CA GLN A 23 5.913 13.543 -22.496 1.00 74.43 C ATOM 311 C GLN A 23 6.316 14.479 -23.631 1.00 71.42 C ATOM 312 O GLN A 23 7.230 14.180 -24.401 1.00 34.12 O ATOM 313 CB GLN A 23 4.944 12.480 -23.017 1.00 35.22 C ATOM 314 CG GLN A 23 5.359 11.059 -22.673 1.00 63.51 C ATOM 315 CD GLN A 23 4.606 10.503 -21.482 1.00 23.34 C ATOM 316 OE1 GLN A 23 3.389 10.317 -21.532 1.00 32.20 O ATOM 317 NE2 GLN A 23 5.326 10.232 -20.399 1.00 30.24 N ATOM 0 H GLN A 23 4.413 13.911 -21.076 1.00 42.22 H new ATOM 0 HA GLN A 23 6.810 13.054 -22.117 1.00 74.43 H new ATOM 0 HB2 GLN A 23 3.953 12.670 -22.605 1.00 35.22 H new ATOM 0 HB3 GLN A 23 4.862 12.574 -24.100 1.00 35.22 H new ATOM 0 HG2 GLN A 23 5.190 10.416 -23.537 1.00 63.51 H new ATOM 0 HG3 GLN A 23 6.429 11.038 -22.464 1.00 63.51 H new ATOM 0 HE21 GLN A 23 6.332 10.401 -20.400 1.00 30.24 H new ATOM 0 HE22 GLN A 23 4.873 9.855 -19.567 1.00 30.24 H new ATOM 326 N PHE A 24 5.630 15.612 -23.730 1.00 15.22 N ATOM 327 CA PHE A 24 5.915 16.592 -24.771 1.00 44.34 C ATOM 328 C PHE A 24 7.398 16.954 -24.784 1.00 55.23 C ATOM 329 O PHE A 24 7.945 17.334 -25.820 1.00 40.51 O ATOM 330 CB PHE A 24 5.073 17.851 -24.563 1.00 11.23 C ATOM 331 CG PHE A 24 4.024 18.053 -25.618 1.00 71.30 C ATOM 332 CD1 PHE A 24 4.317 18.744 -26.782 1.00 72.03 C ATOM 333 CD2 PHE A 24 2.743 17.551 -25.446 1.00 40.41 C ATOM 334 CE1 PHE A 24 3.354 18.931 -27.756 1.00 71.01 C ATOM 335 CE2 PHE A 24 1.777 17.734 -26.416 1.00 41.33 C ATOM 336 CZ PHE A 24 2.082 18.427 -27.573 1.00 23.50 C ATOM 0 H PHE A 24 4.871 15.875 -23.101 1.00 15.22 H new ATOM 0 HA PHE A 24 5.658 16.148 -25.733 1.00 44.34 H new ATOM 0 HB2 PHE A 24 4.590 17.798 -23.587 1.00 11.23 H new ATOM 0 HB3 PHE A 24 5.731 18.720 -24.546 1.00 11.23 H new ATOM 0 HD1 PHE A 24 5.310 19.142 -26.931 1.00 72.03 H new ATOM 0 HD2 PHE A 24 2.498 17.011 -24.543 1.00 40.41 H new ATOM 0 HE1 PHE A 24 3.597 19.471 -28.659 1.00 71.01 H new ATOM 0 HE2 PHE A 24 0.784 17.336 -26.271 1.00 41.33 H new ATOM 0 HZ PHE A 24 1.327 18.574 -28.331 1.00 23.50 H new ATOM 346 N TRP A 25 8.040 16.834 -23.628 1.00 13.40 N ATOM 347 CA TRP A 25 9.459 17.151 -23.506 1.00 75.52 C ATOM 348 C TRP A 25 10.283 15.884 -23.301 1.00 14.42 C ATOM 349 O TRP A 25 11.228 15.869 -22.512 1.00 50.11 O ATOM 350 CB TRP A 25 9.689 18.117 -22.344 1.00 14.42 C ATOM 351 CG TRP A 25 8.675 19.219 -22.277 1.00 75.05 C ATOM 352 CD1 TRP A 25 7.923 19.704 -23.310 1.00 41.23 C ATOM 353 CD2 TRP A 25 8.302 19.972 -21.119 1.00 15.32 C ATOM 354 NE1 TRP A 25 7.107 20.715 -22.863 1.00 40.01 N ATOM 355 CE2 TRP A 25 7.319 20.898 -21.522 1.00 32.23 C ATOM 356 CE3 TRP A 25 8.702 19.955 -19.780 1.00 31.41 C ATOM 357 CZ2 TRP A 25 6.733 21.795 -20.634 1.00 11.23 C ATOM 358 CZ3 TRP A 25 8.119 20.847 -18.900 1.00 25.13 C ATOM 359 CH2 TRP A 25 7.144 21.756 -19.329 1.00 34.35 C ATOM 0 H TRP A 25 7.602 16.520 -22.762 1.00 13.40 H new ATOM 0 HA TRP A 25 9.781 17.626 -24.433 1.00 75.52 H new ATOM 0 HB2 TRP A 25 9.671 17.559 -21.408 1.00 14.42 H new ATOM 0 HB3 TRP A 25 10.684 18.553 -22.435 1.00 14.42 H new ATOM 0 HD1 TRP A 25 7.964 19.345 -24.328 1.00 41.23 H new ATOM 0 HE1 TRP A 25 6.450 21.244 -23.437 1.00 40.01 H new ATOM 0 HE3 TRP A 25 9.453 19.258 -19.439 1.00 31.41 H new ATOM 0 HZ2 TRP A 25 5.981 22.497 -20.963 1.00 11.23 H new ATOM 0 HZ3 TRP A 25 8.421 20.843 -17.863 1.00 25.13 H new ATOM 0 HH2 TRP A 25 6.708 22.440 -18.616 1.00 34.35 H new ATOM 370 N ARG A 26 9.918 14.824 -24.014 1.00 75.44 N ATOM 371 CA ARG A 26 10.623 13.553 -23.908 1.00 64.21 C ATOM 372 C ARG A 26 11.544 13.340 -25.107 1.00 11.14 C ATOM 373 O ARG A 26 11.099 13.351 -26.255 1.00 33.54 O ATOM 374 CB ARG A 26 9.626 12.398 -23.808 1.00 30.33 C ATOM 375 CG ARG A 26 10.267 11.067 -23.451 1.00 21.33 C ATOM 376 CD ARG A 26 9.495 10.353 -22.352 1.00 2.43 C ATOM 377 NE ARG A 26 9.316 8.933 -22.643 1.00 33.13 N ATOM 378 CZ ARG A 26 8.553 8.125 -21.916 1.00 35.12 C ATOM 379 NH1 ARG A 26 7.901 8.595 -20.861 1.00 62.52 N1+ ATOM 380 NH2 ARG A 26 8.439 6.844 -22.245 1.00 72.11 N ATOM 0 H ARG A 26 9.138 14.820 -24.671 1.00 75.44 H new ATOM 0 HA ARG A 26 11.231 13.579 -23.004 1.00 64.21 H new ATOM 0 HB2 ARG A 26 8.875 12.642 -23.057 1.00 30.33 H new ATOM 0 HB3 ARG A 26 9.104 12.296 -24.760 1.00 30.33 H new ATOM 0 HG2 ARG A 26 10.310 10.434 -24.337 1.00 21.33 H new ATOM 0 HG3 ARG A 26 11.294 11.232 -23.127 1.00 21.33 H new ATOM 0 HD2 ARG A 26 10.024 10.465 -21.406 1.00 2.43 H new ATOM 0 HD3 ARG A 26 8.520 10.824 -22.230 1.00 2.43 H new ATOM 0 HE ARG A 26 9.804 8.541 -23.448 1.00 33.13 H new ATOM 0 HH11 ARG A 26 7.985 9.579 -20.606 1.00 62.52 H new ATOM 0 HH12 ARG A 26 7.316 7.972 -20.304 1.00 62.52 H new ATOM 0 HH21 ARG A 26 8.938 6.480 -23.057 1.00 72.11 H new ATOM 0 HH22 ARG A 26 7.853 6.224 -21.686 1.00 72.11 H new ATOM 394 N CYS A 27 12.830 13.147 -24.832 1.00 14.25 N ATOM 395 CA CYS A 27 13.814 12.933 -25.886 1.00 53.44 C ATOM 396 C CYS A 27 13.683 13.993 -26.975 1.00 54.42 C ATOM 397 O CYS A 27 13.874 13.711 -28.158 1.00 42.34 O ATOM 398 CB CYS A 27 13.646 11.539 -26.494 1.00 43.14 C ATOM 399 SG CYS A 27 13.564 10.197 -25.265 1.00 5.32 S ATOM 0 H CYS A 27 13.215 13.134 -23.887 1.00 14.25 H new ATOM 0 HA CYS A 27 14.807 13.012 -25.443 1.00 53.44 H new ATOM 0 HB2 CYS A 27 12.736 11.523 -27.094 1.00 43.14 H new ATOM 0 HB3 CYS A 27 14.478 11.347 -27.171 1.00 43.14 H new ATOM 0 HG CYS A 27 13.419 9.058 -25.875 1.00 5.32 H new ATOM 404 N ASP A 28 13.357 15.216 -26.568 1.00 63.40 N ATOM 405 CA ASP A 28 13.202 16.319 -27.508 1.00 11.01 C ATOM 406 C ASP A 28 14.523 17.060 -27.698 1.00 75.45 C ATOM 407 O ASP A 28 14.800 17.586 -28.775 1.00 50.10 O ATOM 408 CB ASP A 28 12.127 17.289 -27.016 1.00 32.51 C ATOM 409 CG ASP A 28 12.570 18.078 -25.800 1.00 32.11 C ATOM 410 OD1 ASP A 28 13.445 18.956 -25.950 1.00 41.30 O1- ATOM 411 OD2 ASP A 28 12.043 17.816 -24.698 1.00 50.42 O ATOM 0 H ASP A 28 13.195 15.467 -25.593 1.00 63.40 H new ATOM 0 HA ASP A 28 12.895 15.905 -28.469 1.00 11.01 H new ATOM 0 HB2 ASP A 28 11.870 17.979 -27.819 1.00 32.51 H new ATOM 0 HB3 ASP A 28 11.222 16.731 -26.774 1.00 32.51 H new ATOM 416 N GLY A 29 15.333 17.096 -26.645 1.00 63.33 N ATOM 417 CA GLY A 29 16.613 17.775 -26.718 1.00 5.22 C ATOM 418 C GLY A 29 16.683 18.980 -25.801 1.00 71.11 C ATOM 419 O GLY A 29 17.326 19.978 -26.127 1.00 34.41 O ATOM 0 H GLY A 29 15.126 16.667 -25.743 1.00 63.33 H new ATOM 0 HA2 GLY A 29 17.407 17.076 -26.456 1.00 5.22 H new ATOM 0 HA3 GLY A 29 16.794 18.093 -27.745 1.00 5.22 H new ATOM 423 N GLN A 30 16.020 18.888 -24.653 1.00 74.24 N ATOM 424 CA GLN A 30 16.007 19.982 -23.689 1.00 44.12 C ATOM 425 C GLN A 30 16.521 19.515 -22.331 1.00 31.34 C ATOM 426 O GLN A 30 16.261 18.387 -21.911 1.00 41.25 O ATOM 427 CB GLN A 30 14.593 20.548 -23.546 1.00 43.54 C ATOM 428 CG GLN A 30 14.353 21.799 -24.375 1.00 0.52 C ATOM 429 CD GLN A 30 14.224 23.047 -23.524 1.00 53.24 C ATOM 430 OE1 GLN A 30 13.121 23.544 -23.292 1.00 62.33 O ATOM 431 NE2 GLN A 30 15.353 23.561 -23.053 1.00 3.42 N ATOM 0 H GLN A 30 15.485 18.068 -24.368 1.00 74.24 H new ATOM 0 HA GLN A 30 16.668 20.766 -24.058 1.00 44.12 H new ATOM 0 HB2 GLN A 30 13.873 19.784 -23.839 1.00 43.54 H new ATOM 0 HB3 GLN A 30 14.406 20.776 -22.497 1.00 43.54 H new ATOM 0 HG2 GLN A 30 15.175 21.927 -25.079 1.00 0.52 H new ATOM 0 HG3 GLN A 30 13.446 21.671 -24.965 1.00 0.52 H new ATOM 0 HE21 GLN A 30 16.245 23.117 -23.270 1.00 3.42 H new ATOM 0 HE22 GLN A 30 15.329 24.400 -22.474 1.00 3.42 H new ATOM 440 N VAL A 31 17.251 20.390 -21.647 1.00 11.13 N ATOM 441 CA VAL A 31 17.800 20.068 -20.336 1.00 1.42 C ATOM 442 C VAL A 31 16.796 20.370 -19.229 1.00 72.23 C ATOM 443 O VAL A 31 17.146 20.399 -18.050 1.00 21.25 O ATOM 444 CB VAL A 31 19.098 20.853 -20.063 1.00 12.11 C ATOM 445 CG1 VAL A 31 19.845 20.255 -18.880 1.00 10.05 C ATOM 446 CG2 VAL A 31 19.978 20.874 -21.303 1.00 74.31 C ATOM 0 H VAL A 31 17.476 21.328 -21.980 1.00 11.13 H new ATOM 0 HA VAL A 31 18.022 19.001 -20.340 1.00 1.42 H new ATOM 0 HB VAL A 31 18.835 21.881 -19.814 1.00 12.11 H new ATOM 0 HG11 VAL A 31 20.759 20.822 -18.702 1.00 10.05 H new ATOM 0 HG12 VAL A 31 19.214 20.296 -17.992 1.00 10.05 H new ATOM 0 HG13 VAL A 31 20.099 19.217 -19.097 1.00 10.05 H new ATOM 0 HG21 VAL A 31 20.890 21.432 -21.092 1.00 74.31 H new ATOM 0 HG22 VAL A 31 20.235 19.853 -21.584 1.00 74.31 H new ATOM 0 HG23 VAL A 31 19.441 21.352 -22.122 1.00 74.31 H new ATOM 456 N ASP A 32 15.545 20.592 -19.619 1.00 41.43 N ATOM 457 CA ASP A 32 14.487 20.891 -18.660 1.00 22.21 C ATOM 458 C ASP A 32 14.652 20.057 -17.394 1.00 24.12 C ATOM 459 O ASP A 32 14.477 20.556 -16.281 1.00 51.22 O ATOM 460 CB ASP A 32 13.115 20.628 -19.284 1.00 64.20 C ATOM 461 CG ASP A 32 12.958 21.293 -20.637 1.00 53.02 C ATOM 462 OD1 ASP A 32 13.417 22.445 -20.789 1.00 35.21 O ATOM 463 OD2 ASP A 32 12.377 20.662 -21.544 1.00 14.13 O1- ATOM 0 H ASP A 32 15.239 20.571 -20.592 1.00 41.43 H new ATOM 0 HA ASP A 32 14.559 21.945 -18.392 1.00 22.21 H new ATOM 0 HB2 ASP A 32 12.968 19.553 -19.391 1.00 64.20 H new ATOM 0 HB3 ASP A 32 12.338 20.991 -18.612 1.00 64.20 H new ATOM 468 N CYS A 33 14.988 18.783 -17.569 1.00 14.02 N ATOM 469 CA CYS A 33 15.174 17.878 -16.441 1.00 42.41 C ATOM 470 C CYS A 33 16.156 18.465 -15.430 1.00 50.24 C ATOM 471 O CYS A 33 16.770 19.503 -15.676 1.00 2.14 O ATOM 472 CB CYS A 33 15.680 16.519 -16.928 1.00 53.53 C ATOM 473 SG CYS A 33 14.358 15.313 -17.267 1.00 73.21 S ATOM 0 H CYS A 33 15.137 18.354 -18.482 1.00 14.02 H new ATOM 0 HA CYS A 33 14.209 17.745 -15.951 1.00 42.41 H new ATOM 0 HB2 CYS A 33 16.266 16.665 -17.836 1.00 53.53 H new ATOM 0 HB3 CYS A 33 16.353 16.103 -16.178 1.00 53.53 H new ATOM 478 N ASP A 34 16.297 17.793 -14.293 1.00 45.21 N ATOM 479 CA ASP A 34 17.205 18.246 -13.245 1.00 15.14 C ATOM 480 C ASP A 34 18.538 17.510 -13.324 1.00 74.34 C ATOM 481 O ASP A 34 19.562 18.008 -12.859 1.00 74.23 O ATOM 482 CB ASP A 34 16.573 18.035 -11.868 1.00 12.13 C ATOM 483 CG ASP A 34 15.602 19.140 -11.501 1.00 11.54 C ATOM 484 OD1 ASP A 34 16.055 20.289 -11.311 1.00 15.22 O ATOM 485 OD2 ASP A 34 14.390 18.856 -11.404 1.00 55.22 O1- ATOM 0 H ASP A 34 15.795 16.933 -14.073 1.00 45.21 H new ATOM 0 HA ASP A 34 17.389 19.310 -13.393 1.00 15.14 H new ATOM 0 HB2 ASP A 34 16.052 17.078 -11.854 1.00 12.13 H new ATOM 0 HB3 ASP A 34 17.359 17.981 -11.115 1.00 12.13 H new ATOM 490 N ASN A 35 18.517 16.320 -13.916 1.00 74.32 N ATOM 491 CA ASN A 35 19.724 15.513 -14.055 1.00 51.34 C ATOM 492 C ASN A 35 20.092 15.334 -15.526 1.00 2.25 C ATOM 493 O ASN A 35 21.152 14.800 -15.850 1.00 34.32 O ATOM 494 CB ASN A 35 19.528 14.146 -13.397 1.00 14.43 C ATOM 495 CG ASN A 35 18.064 13.801 -13.207 1.00 74.31 C ATOM 496 OD1 ASN A 35 17.421 13.257 -14.106 1.00 3.42 O ATOM 497 ND2 ASN A 35 17.529 14.115 -12.034 1.00 10.51 N ATOM 0 H ASN A 35 17.677 15.893 -14.307 1.00 74.32 H new ATOM 0 HA ASN A 35 20.540 16.035 -13.555 1.00 51.34 H new ATOM 0 HB2 ASN A 35 20.003 13.379 -14.010 1.00 14.43 H new ATOM 0 HB3 ASN A 35 20.029 14.136 -12.429 1.00 14.43 H new ATOM 0 HD21 ASN A 35 16.548 13.906 -11.849 1.00 10.51 H new ATOM 0 HD22 ASN A 35 18.099 14.565 -11.318 1.00 10.51 H new ATOM 504 N GLY A 36 19.209 15.786 -16.410 1.00 51.33 N ATOM 505 CA GLY A 36 19.459 15.668 -17.835 1.00 60.25 C ATOM 506 C GLY A 36 19.136 14.285 -18.367 1.00 54.30 C ATOM 507 O GLY A 36 19.657 13.874 -19.404 1.00 13.34 O ATOM 0 H GLY A 36 18.325 16.232 -16.165 1.00 51.33 H new ATOM 0 HA2 GLY A 36 18.862 16.408 -18.368 1.00 60.25 H new ATOM 0 HA3 GLY A 36 20.505 15.897 -18.038 1.00 60.25 H new ATOM 511 N SER A 37 18.276 13.565 -17.654 1.00 65.43 N ATOM 512 CA SER A 37 17.890 12.217 -18.058 1.00 14.45 C ATOM 513 C SER A 37 17.038 12.253 -19.323 1.00 21.00 C ATOM 514 O SER A 37 16.816 11.226 -19.965 1.00 0.35 O ATOM 515 CB SER A 37 17.119 11.527 -16.931 1.00 43.25 C ATOM 516 OG SER A 37 16.208 10.572 -17.447 1.00 32.21 O ATOM 0 H SER A 37 17.834 13.891 -16.795 1.00 65.43 H new ATOM 0 HA SER A 37 18.798 11.652 -18.268 1.00 14.45 H new ATOM 0 HB2 SER A 37 17.819 11.038 -16.254 1.00 43.25 H new ATOM 0 HB3 SER A 37 16.578 12.272 -16.347 1.00 43.25 H new ATOM 0 HG SER A 37 16.669 9.993 -18.089 1.00 32.21 H new ATOM 522 N ASP A 38 16.563 13.443 -19.676 1.00 44.34 N ATOM 523 CA ASP A 38 15.737 13.615 -20.865 1.00 31.22 C ATOM 524 C ASP A 38 16.599 13.672 -22.122 1.00 52.24 C ATOM 525 O ASP A 38 16.131 13.377 -23.222 1.00 10.14 O ATOM 526 CB ASP A 38 14.897 14.887 -20.749 1.00 21.13 C ATOM 527 CG ASP A 38 15.693 16.060 -20.212 1.00 2.21 C ATOM 528 OD1 ASP A 38 16.939 16.011 -20.276 1.00 43.10 O ATOM 529 OD2 ASP A 38 15.070 17.028 -19.727 1.00 24.52 O1- ATOM 0 H ASP A 38 16.736 14.303 -19.155 1.00 44.34 H new ATOM 0 HA ASP A 38 15.071 12.756 -20.942 1.00 31.22 H new ATOM 0 HB2 ASP A 38 14.494 15.143 -21.729 1.00 21.13 H new ATOM 0 HB3 ASP A 38 14.046 14.699 -20.094 1.00 21.13 H new ATOM 534 N GLU A 39 17.861 14.057 -21.952 1.00 31.44 N ATOM 535 CA GLU A 39 18.787 14.154 -23.073 1.00 15.31 C ATOM 536 C GLU A 39 20.020 13.285 -22.840 1.00 13.42 C ATOM 537 O GLU A 39 21.140 13.683 -23.155 1.00 52.25 O ATOM 538 CB GLU A 39 19.209 15.609 -23.289 1.00 12.31 C ATOM 539 CG GLU A 39 18.055 16.595 -23.216 1.00 72.24 C ATOM 540 CD GLU A 39 16.798 16.072 -23.886 1.00 1.52 C ATOM 541 OE1 GLU A 39 16.920 15.387 -24.922 1.00 1.30 O ATOM 542 OE2 GLU A 39 15.694 16.349 -23.373 1.00 50.32 O1- ATOM 0 H GLU A 39 18.264 14.306 -21.049 1.00 31.44 H new ATOM 0 HA GLU A 39 18.275 13.794 -23.965 1.00 15.31 H new ATOM 0 HB2 GLU A 39 19.953 15.878 -22.539 1.00 12.31 H new ATOM 0 HB3 GLU A 39 19.691 15.698 -24.263 1.00 12.31 H new ATOM 0 HG2 GLU A 39 17.839 16.819 -22.171 1.00 72.24 H new ATOM 0 HG3 GLU A 39 18.351 17.531 -23.689 1.00 72.24 H new ATOM 549 N GLN A 40 19.802 12.098 -22.283 1.00 3.33 N ATOM 550 CA GLN A 40 20.895 11.173 -22.005 1.00 51.31 C ATOM 551 C GLN A 40 21.136 10.245 -23.190 1.00 11.21 C ATOM 552 O GLN A 40 21.196 9.026 -23.034 1.00 43.41 O ATOM 553 CB GLN A 40 20.589 10.352 -20.752 1.00 64.21 C ATOM 554 CG GLN A 40 19.308 9.540 -20.854 1.00 42.00 C ATOM 555 CD GLN A 40 18.952 8.845 -19.555 1.00 15.35 C ATOM 556 OE1 GLN A 40 18.221 9.391 -18.726 1.00 63.31 O ATOM 557 NE2 GLN A 40 19.467 7.636 -19.368 1.00 73.44 N ATOM 0 H GLN A 40 18.880 11.754 -22.016 1.00 3.33 H new ATOM 0 HA GLN A 40 21.799 11.758 -21.835 1.00 51.31 H new ATOM 0 HB2 GLN A 40 21.423 9.677 -20.558 1.00 64.21 H new ATOM 0 HB3 GLN A 40 20.516 11.024 -19.897 1.00 64.21 H new ATOM 0 HG2 GLN A 40 18.489 10.197 -21.147 1.00 42.00 H new ATOM 0 HG3 GLN A 40 19.417 8.795 -21.642 1.00 42.00 H new ATOM 0 HE21 GLN A 40 20.067 7.222 -20.081 1.00 73.44 H new ATOM 0 HE22 GLN A 40 19.262 7.121 -18.511 1.00 73.44 H new