USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 472 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 58 GLN : amide:sc= -0.178 K(o=-1.1,f=-2.7) USER MOD Set 1.2: A 62 GLN : amide:sc= -0.962 K(o=-1.1,f=-3.3!) USER MOD Set 2.1: A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 48 MET CE :methyl 174:sc= 0 (180deg=0) USER MOD Set 3.2: A 51 THR OG1 : rot -140:sc= 0 USER MOD Set 4.1: A 13 ASN : amide:sc= 0.0809 K(o=0.3,f=-1.9!) USER MOD Set 4.2: A 25 TYR OH : rot 48:sc= 0.224 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.271 K(o=-0.27,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -148:sc= 0.407 (180deg=0.073) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 40 CYS SG : rot 140:sc= -1.43 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 180:sc= -7.53! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.358 X(o=-0.36,f=-0.26) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -99:sc= 0.0384 (180deg=-0.00466) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -171:sc= -0.791 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 8 -0.840 -4.036 -7.788 1.00 0.00 N ATOM 67 CA TYR A 8 -0.226 -4.164 -6.472 1.00 0.00 C ATOM 68 C TYR A 8 -1.149 -3.621 -5.385 1.00 0.00 C ATOM 69 O TYR A 8 -1.117 -4.081 -4.243 1.00 0.00 O ATOM 70 CB TYR A 8 1.113 -3.424 -6.436 1.00 0.00 C ATOM 71 CG TYR A 8 1.810 -3.369 -7.776 1.00 0.00 C ATOM 72 CD1 TYR A 8 1.433 -2.443 -8.741 1.00 0.00 C ATOM 73 CD2 TYR A 8 2.846 -4.244 -8.079 1.00 0.00 C ATOM 74 CE1 TYR A 8 2.067 -2.389 -9.967 1.00 0.00 C ATOM 75 CE2 TYR A 8 3.487 -4.197 -9.301 1.00 0.00 C ATOM 76 CZ TYR A 8 3.093 -3.268 -10.242 1.00 0.00 C ATOM 77 OH TYR A 8 3.728 -3.219 -11.462 1.00 0.00 O ATOM 0 HA TYR A 8 -0.053 -5.223 -6.281 1.00 0.00 H new ATOM 0 HB2 TYR A 8 0.947 -2.407 -6.080 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.769 -3.911 -5.714 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.630 -1.753 -8.529 1.00 0.00 H new ATOM 0 HD2 TYR A 8 3.155 -4.974 -7.346 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.761 -1.663 -10.706 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.292 -4.883 -9.519 1.00 0.00 H new ATOM 0 HH TYR A 8 4.428 -3.904 -11.494 1.00 0.00 H new ATOM 87 N ILE A 9 -1.970 -2.642 -5.749 1.00 0.00 N ATOM 88 CA ILE A 9 -2.903 -2.038 -4.806 1.00 0.00 C ATOM 89 C ILE A 9 -3.409 -3.065 -3.799 1.00 0.00 C ATOM 90 O ILE A 9 -3.555 -2.769 -2.614 1.00 0.00 O ATOM 91 CB ILE A 9 -4.108 -1.410 -5.532 1.00 0.00 C ATOM 92 CG1 ILE A 9 -3.634 -0.556 -6.709 1.00 0.00 C ATOM 93 CG2 ILE A 9 -4.933 -0.576 -4.563 1.00 0.00 C ATOM 94 CD1 ILE A 9 -2.551 0.434 -6.340 1.00 0.00 C ATOM 0 H ILE A 9 -2.008 -2.250 -6.690 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.358 -1.255 -4.279 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.738 -2.211 -5.920 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.263 -1.212 -7.497 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.486 -0.014 -7.120 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.781 -0.139 -5.090 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.296 -1.211 -3.755 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.314 0.220 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.264 1.005 -7.223 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.925 1.114 -5.574 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.683 -0.102 -5.957 1.00 0.00 H new ATOM 106 N GLY A 10 -3.674 -4.277 -4.280 1.00 0.00 N ATOM 107 CA GLY A 10 -4.160 -5.330 -3.408 1.00 0.00 C ATOM 108 C GLY A 10 -3.037 -6.171 -2.833 1.00 0.00 C ATOM 109 O GLY A 10 -3.150 -6.700 -1.727 1.00 0.00 O ATOM 0 H GLY A 10 -3.561 -4.547 -5.257 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.732 -4.887 -2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.843 -5.972 -3.964 1.00 0.00 H new ATOM 113 N LEU A 11 -1.949 -6.296 -3.586 1.00 0.00 N ATOM 114 CA LEU A 11 -0.800 -7.080 -3.146 1.00 0.00 C ATOM 115 C LEU A 11 -0.458 -6.775 -1.691 1.00 0.00 C ATOM 116 O LEU A 11 -0.522 -7.653 -0.830 1.00 0.00 O ATOM 117 CB LEU A 11 0.410 -6.792 -4.037 1.00 0.00 C ATOM 118 CG LEU A 11 0.474 -7.569 -5.352 1.00 0.00 C ATOM 119 CD1 LEU A 11 1.594 -7.038 -6.232 1.00 0.00 C ATOM 120 CD2 LEU A 11 0.663 -9.055 -5.085 1.00 0.00 C ATOM 0 H LEU A 11 -1.839 -5.865 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.059 -8.136 -3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.422 -5.727 -4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.315 -7.005 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.470 -7.432 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.624 -7.603 -7.163 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.416 -5.985 -6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.546 -7.144 -5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.706 -9.592 -6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.592 -9.211 -4.537 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.174 -9.428 -4.494 1.00 0.00 H new ATOM 132 N VAL A 12 -0.097 -5.524 -1.423 1.00 0.00 N ATOM 133 CA VAL A 12 0.252 -5.102 -0.071 1.00 0.00 C ATOM 134 C VAL A 12 -0.754 -5.628 0.946 1.00 0.00 C ATOM 135 O VAL A 12 -0.391 -6.334 1.885 1.00 0.00 O ATOM 136 CB VAL A 12 0.321 -3.567 0.037 1.00 0.00 C ATOM 137 CG1 VAL A 12 0.371 -3.137 1.495 1.00 0.00 C ATOM 138 CG2 VAL A 12 1.523 -3.033 -0.727 1.00 0.00 C ATOM 0 H VAL A 12 -0.039 -4.785 -2.124 1.00 0.00 H new ATOM 0 HA VAL A 12 1.235 -5.519 0.147 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.580 -3.147 -0.410 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.419 -2.050 1.552 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.524 -3.488 2.009 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.253 -3.565 1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.556 -1.947 -0.640 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.437 -3.458 -0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.439 -3.310 -1.778 1.00 0.00 H new ATOM 148 N ASN A 13 -2.022 -5.279 0.751 1.00 0.00 N ATOM 149 CA ASN A 13 -3.082 -5.716 1.651 1.00 0.00 C ATOM 150 C ASN A 13 -2.866 -7.163 2.084 1.00 0.00 C ATOM 151 O ASN A 13 -2.810 -7.464 3.276 1.00 0.00 O ATOM 152 CB ASN A 13 -4.447 -5.573 0.974 1.00 0.00 C ATOM 153 CG ASN A 13 -5.036 -4.187 1.150 1.00 0.00 C ATOM 154 OD1 ASN A 13 -4.728 -3.486 2.114 1.00 0.00 O ATOM 155 ND2 ASN A 13 -5.890 -3.785 0.215 1.00 0.00 N ATOM 0 H ASN A 13 -2.340 -4.695 -0.022 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.056 -5.082 2.537 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.347 -5.790 -0.089 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.134 -6.312 1.387 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.319 -2.862 0.279 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.116 -4.399 -0.567 1.00 0.00 H new ATOM 162 N SER A 14 -2.746 -8.056 1.106 1.00 0.00 N ATOM 163 CA SER A 14 -2.539 -9.472 1.385 1.00 0.00 C ATOM 164 C SER A 14 -1.175 -9.706 2.028 1.00 0.00 C ATOM 165 O SER A 14 -1.080 -10.233 3.136 1.00 0.00 O ATOM 166 CB SER A 14 -2.656 -10.290 0.098 1.00 0.00 C ATOM 167 OG SER A 14 -3.947 -10.163 -0.472 1.00 0.00 O ATOM 0 H SER A 14 -2.789 -7.824 0.114 1.00 0.00 H new ATOM 0 HA SER A 14 -3.311 -9.795 2.084 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.905 -9.957 -0.618 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.451 -11.339 0.310 1.00 0.00 H new ATOM 0 HG SER A 14 -3.995 -10.694 -1.294 1.00 0.00 H new ATOM 173 N PHE A 15 -0.120 -9.309 1.323 1.00 0.00 N ATOM 174 CA PHE A 15 1.239 -9.476 1.823 1.00 0.00 C ATOM 175 C PHE A 15 1.286 -9.308 3.339 1.00 0.00 C ATOM 176 O PHE A 15 1.583 -10.253 4.070 1.00 0.00 O ATOM 177 CB PHE A 15 2.177 -8.466 1.158 1.00 0.00 C ATOM 178 CG PHE A 15 3.591 -8.957 1.027 1.00 0.00 C ATOM 179 CD1 PHE A 15 3.979 -9.707 -0.072 1.00 0.00 C ATOM 180 CD2 PHE A 15 4.531 -8.669 2.003 1.00 0.00 C ATOM 181 CE1 PHE A 15 5.279 -10.160 -0.195 1.00 0.00 C ATOM 182 CE2 PHE A 15 5.833 -9.118 1.884 1.00 0.00 C ATOM 183 CZ PHE A 15 6.207 -9.866 0.785 1.00 0.00 C ATOM 0 H PHE A 15 -0.181 -8.870 0.404 1.00 0.00 H new ATOM 0 HA PHE A 15 1.568 -10.485 1.577 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.792 -8.222 0.168 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.174 -7.543 1.737 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.257 -9.940 -0.841 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.243 -8.087 2.866 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.569 -10.743 -1.056 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.557 -8.884 2.650 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.223 -10.220 0.692 1.00 0.00 H new ATOM 193 N ALA A 16 0.992 -8.098 3.804 1.00 0.00 N ATOM 194 CA ALA A 16 0.998 -7.806 5.232 1.00 0.00 C ATOM 195 C ALA A 16 0.470 -8.989 6.037 1.00 0.00 C ATOM 196 O ALA A 16 1.195 -9.579 6.837 1.00 0.00 O ATOM 197 CB ALA A 16 0.175 -6.560 5.519 1.00 0.00 C ATOM 0 H ALA A 16 0.747 -7.304 3.212 1.00 0.00 H new ATOM 0 HA ALA A 16 2.029 -7.625 5.536 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.188 -6.354 6.589 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.599 -5.712 4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.853 -6.720 5.193 1.00 0.00 H new ATOM 203 N GLN A 17 -0.796 -9.328 5.819 1.00 0.00 N ATOM 204 CA GLN A 17 -1.421 -10.440 6.526 1.00 0.00 C ATOM 205 C GLN A 17 -0.546 -11.687 6.461 1.00 0.00 C ATOM 206 O GLN A 17 -0.274 -12.322 7.480 1.00 0.00 O ATOM 207 CB GLN A 17 -2.800 -10.738 5.934 1.00 0.00 C ATOM 208 CG GLN A 17 -3.792 -11.284 6.948 1.00 0.00 C ATOM 209 CD GLN A 17 -4.118 -10.285 8.041 1.00 0.00 C ATOM 210 OE1 GLN A 17 -3.942 -9.078 7.868 1.00 0.00 O ATOM 211 NE2 GLN A 17 -4.597 -10.783 9.175 1.00 0.00 N ATOM 0 H GLN A 17 -1.409 -8.849 5.159 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.537 -10.154 7.571 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.204 -9.824 5.498 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.690 -11.457 5.122 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.711 -11.568 6.435 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.385 -12.189 7.398 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.727 -11.790 9.275 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.835 -10.159 9.946 1.00 0.00 H new ATOM 220 N LYS A 18 -0.107 -12.034 5.255 1.00 0.00 N ATOM 221 CA LYS A 18 0.739 -13.204 5.056 1.00 0.00 C ATOM 222 C LYS A 18 1.978 -13.138 5.942 1.00 0.00 C ATOM 223 O LYS A 18 2.406 -14.145 6.505 1.00 0.00 O ATOM 224 CB LYS A 18 1.154 -13.315 3.587 1.00 0.00 C ATOM 225 CG LYS A 18 0.065 -13.873 2.687 1.00 0.00 C ATOM 226 CD LYS A 18 0.442 -13.762 1.220 1.00 0.00 C ATOM 227 CE LYS A 18 1.406 -14.864 0.807 1.00 0.00 C ATOM 228 NZ LYS A 18 1.761 -14.778 -0.637 1.00 0.00 N ATOM 0 H LYS A 18 -0.324 -11.521 4.401 1.00 0.00 H new ATOM 0 HA LYS A 18 0.164 -14.088 5.333 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.443 -12.329 3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.035 -13.952 3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.116 -14.918 2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.866 -13.336 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.458 -13.816 0.607 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.898 -12.790 1.033 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.313 -14.798 1.408 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.957 -15.836 1.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.419 -15.546 -0.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.899 -14.867 -1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.213 -13.861 -0.829 1.00 0.00 H new ATOM 242 N LYS A 19 2.551 -11.945 6.062 1.00 0.00 N ATOM 243 CA LYS A 19 3.740 -11.745 6.882 1.00 0.00 C ATOM 244 C LYS A 19 3.361 -11.311 8.294 1.00 0.00 C ATOM 245 O LYS A 19 4.179 -10.750 9.023 1.00 0.00 O ATOM 246 CB LYS A 19 4.655 -10.698 6.243 1.00 0.00 C ATOM 247 CG LYS A 19 5.617 -11.275 5.219 1.00 0.00 C ATOM 248 CD LYS A 19 4.928 -11.532 3.889 1.00 0.00 C ATOM 249 CE LYS A 19 5.850 -12.244 2.912 1.00 0.00 C ATOM 250 NZ LYS A 19 5.092 -12.899 1.810 1.00 0.00 N ATOM 0 H LYS A 19 2.211 -11.101 5.601 1.00 0.00 H new ATOM 0 HA LYS A 19 4.272 -12.694 6.944 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.041 -9.936 5.763 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.227 -10.201 7.026 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.449 -10.586 5.072 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.037 -12.207 5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.034 -12.134 4.052 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.601 -10.585 3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.556 -11.528 2.491 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.435 -12.993 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.593 -13.759 1.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.141 -13.152 2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.012 -12.244 1.006 1.00 0.00 H new ATOM 264 N LYS A 20 2.115 -11.573 8.674 1.00 0.00 N ATOM 265 CA LYS A 20 1.627 -11.212 10.000 1.00 0.00 C ATOM 266 C LYS A 20 2.061 -9.798 10.373 1.00 0.00 C ATOM 267 O LYS A 20 2.388 -9.523 11.528 1.00 0.00 O ATOM 268 CB LYS A 20 2.141 -12.207 11.043 1.00 0.00 C ATOM 269 CG LYS A 20 1.343 -13.497 11.099 1.00 0.00 C ATOM 270 CD LYS A 20 -0.020 -13.283 11.738 1.00 0.00 C ATOM 271 CE LYS A 20 0.036 -13.470 13.246 1.00 0.00 C ATOM 272 NZ LYS A 20 -1.032 -12.700 13.940 1.00 0.00 N ATOM 0 H LYS A 20 1.424 -12.034 8.082 1.00 0.00 H new ATOM 0 HA LYS A 20 0.538 -11.245 9.981 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.182 -12.443 10.825 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.120 -11.734 12.025 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.215 -13.891 10.091 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.898 -14.245 11.665 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.377 -12.279 11.508 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.738 -13.983 11.310 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.066 -14.529 13.485 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.011 -13.152 13.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.960 -12.854 14.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.920 -11.687 13.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.964 -13.020 13.607 1.00 0.00 H new ATOM 286 N LEU A 21 2.060 -8.905 9.389 1.00 0.00 N ATOM 287 CA LEU A 21 2.452 -7.518 9.615 1.00 0.00 C ATOM 288 C LEU A 21 1.227 -6.636 9.835 1.00 0.00 C ATOM 289 O LEU A 21 0.091 -7.089 9.701 1.00 0.00 O ATOM 290 CB LEU A 21 3.263 -6.998 8.427 1.00 0.00 C ATOM 291 CG LEU A 21 4.750 -7.356 8.421 1.00 0.00 C ATOM 292 CD1 LEU A 21 5.322 -7.237 7.017 1.00 0.00 C ATOM 293 CD2 LEU A 21 5.516 -6.466 9.389 1.00 0.00 C ATOM 0 H LEU A 21 1.792 -9.116 8.428 1.00 0.00 H new ATOM 0 HA LEU A 21 3.069 -7.481 10.513 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.814 -7.381 7.511 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.171 -5.912 8.397 1.00 0.00 H new ATOM 0 HG LEU A 21 4.857 -8.390 8.748 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.381 -7.495 7.032 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.792 -7.917 6.349 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.204 -6.213 6.661 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.572 -6.734 9.372 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.402 -5.423 9.093 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.123 -6.602 10.397 1.00 0.00 H new ATOM 305 N SER A 22 1.468 -5.372 10.171 1.00 0.00 N ATOM 306 CA SER A 22 0.385 -4.426 10.411 1.00 0.00 C ATOM 307 C SER A 22 0.443 -3.271 9.417 1.00 0.00 C ATOM 308 O SER A 22 1.446 -2.563 9.327 1.00 0.00 O ATOM 309 CB SER A 22 0.458 -3.887 11.841 1.00 0.00 C ATOM 310 OG SER A 22 -0.252 -4.723 12.739 1.00 0.00 O ATOM 0 H SER A 22 2.403 -4.980 10.283 1.00 0.00 H new ATOM 0 HA SER A 22 -0.560 -4.952 10.276 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.500 -3.815 12.153 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.045 -2.879 11.874 1.00 0.00 H new ATOM 0 HG SER A 22 -0.188 -4.357 13.646 1.00 0.00 H new ATOM 316 N VAL A 23 -0.642 -3.086 8.670 1.00 0.00 N ATOM 317 CA VAL A 23 -0.717 -2.016 7.682 1.00 0.00 C ATOM 318 C VAL A 23 -1.656 -0.908 8.142 1.00 0.00 C ATOM 319 O VAL A 23 -2.767 -1.172 8.601 1.00 0.00 O ATOM 320 CB VAL A 23 -1.195 -2.546 6.317 1.00 0.00 C ATOM 321 CG1 VAL A 23 -2.707 -2.711 6.308 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.744 -1.618 5.199 1.00 0.00 C ATOM 0 H VAL A 23 -1.481 -3.663 8.731 1.00 0.00 H new ATOM 0 HA VAL A 23 0.290 -1.613 7.575 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.747 -3.525 6.149 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.026 -3.086 5.336 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.000 -3.418 7.084 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.179 -1.747 6.498 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.090 -2.007 4.241 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.163 -0.625 5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.344 -1.557 5.194 1.00 0.00 H new ATOM 332 N ASN A 24 -1.203 0.335 8.016 1.00 0.00 N ATOM 333 CA ASN A 24 -2.004 1.486 8.419 1.00 0.00 C ATOM 334 C ASN A 24 -2.092 2.509 7.291 1.00 0.00 C ATOM 335 O ASN A 24 -1.176 2.631 6.477 1.00 0.00 O ATOM 336 CB ASN A 24 -1.407 2.136 9.668 1.00 0.00 C ATOM 337 CG ASN A 24 -1.799 1.411 10.941 1.00 0.00 C ATOM 338 OD1 ASN A 24 -1.396 0.271 11.169 1.00 0.00 O ATOM 339 ND2 ASN A 24 -2.591 2.072 11.778 1.00 0.00 N ATOM 0 H ASN A 24 -0.286 0.571 7.638 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.011 1.136 8.646 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.321 2.152 9.582 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.737 3.173 9.728 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.889 1.635 12.650 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.901 3.016 11.548 1.00 0.00 H new ATOM 346 N TYR A 25 -3.198 3.244 7.251 1.00 0.00 N ATOM 347 CA TYR A 25 -3.406 4.256 6.223 1.00 0.00 C ATOM 348 C TYR A 25 -3.807 5.590 6.845 1.00 0.00 C ATOM 349 O TYR A 25 -4.952 5.776 7.255 1.00 0.00 O ATOM 350 CB TYR A 25 -4.481 3.797 5.236 1.00 0.00 C ATOM 351 CG TYR A 25 -4.114 2.539 4.483 1.00 0.00 C ATOM 352 CD1 TYR A 25 -4.228 1.290 5.080 1.00 0.00 C ATOM 353 CD2 TYR A 25 -3.652 2.599 3.174 1.00 0.00 C ATOM 354 CE1 TYR A 25 -3.893 0.137 4.396 1.00 0.00 C ATOM 355 CE2 TYR A 25 -3.317 1.452 2.481 1.00 0.00 C ATOM 356 CZ TYR A 25 -3.438 0.223 3.097 1.00 0.00 C ATOM 357 OH TYR A 25 -3.103 -0.922 2.411 1.00 0.00 O ATOM 0 H TYR A 25 -3.964 3.158 7.919 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.466 4.393 5.688 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.411 3.628 5.778 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.670 4.597 4.520 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.585 1.219 6.097 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.553 3.559 2.690 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.987 -0.826 4.876 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.962 1.517 1.463 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.819 -1.584 2.510 1.00 0.00 H new ATOM 367 N GLU A 26 -2.855 6.515 6.910 1.00 0.00 N ATOM 368 CA GLU A 26 -3.109 7.832 7.482 1.00 0.00 C ATOM 369 C GLU A 26 -3.644 8.792 6.423 1.00 0.00 C ATOM 370 O GLU A 26 -3.051 8.946 5.355 1.00 0.00 O ATOM 371 CB GLU A 26 -1.829 8.400 8.100 1.00 0.00 C ATOM 372 CG GLU A 26 -2.079 9.507 9.110 1.00 0.00 C ATOM 373 CD GLU A 26 -2.637 8.986 10.420 1.00 0.00 C ATOM 374 OE1 GLU A 26 -2.169 7.926 10.884 1.00 0.00 O ATOM 375 OE2 GLU A 26 -3.542 9.639 10.981 1.00 0.00 O ATOM 0 H GLU A 26 -1.902 6.377 6.574 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.863 7.721 8.262 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.282 7.593 8.587 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.191 8.784 7.304 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.146 10.036 9.302 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.775 10.231 8.685 1.00 0.00 H new ATOM 382 N GLN A 27 -4.767 9.433 6.727 1.00 0.00 N ATOM 383 CA GLN A 27 -5.383 10.376 5.801 1.00 0.00 C ATOM 384 C GLN A 27 -4.954 11.806 6.115 1.00 0.00 C ATOM 385 O GLN A 27 -4.575 12.117 7.245 1.00 0.00 O ATOM 386 CB GLN A 27 -6.907 10.263 5.864 1.00 0.00 C ATOM 387 CG GLN A 27 -7.469 9.130 5.021 1.00 0.00 C ATOM 388 CD GLN A 27 -8.806 8.630 5.531 1.00 0.00 C ATOM 389 OE1 GLN A 27 -9.726 9.415 5.767 1.00 0.00 O ATOM 390 NE2 GLN A 27 -8.922 7.319 5.705 1.00 0.00 N ATOM 0 H GLN A 27 -5.269 9.317 7.607 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.049 10.128 4.794 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.210 10.118 6.901 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.347 11.204 5.533 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.581 9.470 3.991 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.758 8.304 5.008 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.134 6.705 5.497 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.799 6.925 6.047 1.00 0.00 H new ATOM 553 N PHE A 38 -6.964 15.123 -1.572 1.00 0.00 N ATOM 554 CA PHE A 38 -7.046 13.783 -1.004 1.00 0.00 C ATOM 555 C PHE A 38 -5.688 13.090 -1.047 1.00 0.00 C ATOM 556 O PHE A 38 -5.086 12.947 -2.112 1.00 0.00 O ATOM 557 CB PHE A 38 -8.082 12.948 -1.760 1.00 0.00 C ATOM 558 CG PHE A 38 -9.493 13.186 -1.303 1.00 0.00 C ATOM 559 CD1 PHE A 38 -10.214 14.271 -1.775 1.00 0.00 C ATOM 560 CD2 PHE A 38 -10.098 12.325 -0.401 1.00 0.00 C ATOM 561 CE1 PHE A 38 -11.513 14.492 -1.357 1.00 0.00 C ATOM 562 CE2 PHE A 38 -11.396 12.542 0.020 1.00 0.00 C ATOM 563 CZ PHE A 38 -12.104 13.627 -0.458 1.00 0.00 C ATOM 0 HA PHE A 38 -7.354 13.875 0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.011 13.172 -2.824 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.843 11.891 -1.640 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -9.756 14.952 -2.477 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -9.549 11.475 -0.023 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -12.065 15.341 -1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -11.857 11.863 0.723 1.00 0.00 H new ATOM 0 HZ PHE A 38 -13.118 13.799 -0.129 1.00 0.00 H new ATOM 573 N ILE A 39 -5.211 12.661 0.117 1.00 0.00 N ATOM 574 CA ILE A 39 -3.925 11.982 0.212 1.00 0.00 C ATOM 575 C ILE A 39 -3.961 10.879 1.264 1.00 0.00 C ATOM 576 O ILE A 39 -4.442 11.087 2.379 1.00 0.00 O ATOM 577 CB ILE A 39 -2.793 12.968 0.557 1.00 0.00 C ATOM 578 CG1 ILE A 39 -2.648 14.019 -0.546 1.00 0.00 C ATOM 579 CG2 ILE A 39 -1.483 12.221 0.759 1.00 0.00 C ATOM 580 CD1 ILE A 39 -1.851 15.233 -0.123 1.00 0.00 C ATOM 0 H ILE A 39 -5.696 12.772 1.007 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.728 11.541 -0.765 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.046 13.477 1.487 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.167 13.562 -1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.640 14.339 -0.865 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.693 12.931 1.002 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.593 11.507 1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.223 11.688 -0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.789 15.935 -0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.342 15.714 0.723 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.847 14.926 0.168 1.00 0.00 H new ATOM 592 N CYS A 40 -3.449 9.708 0.903 1.00 0.00 N ATOM 593 CA CYS A 40 -3.422 8.571 1.817 1.00 0.00 C ATOM 594 C CYS A 40 -2.024 7.968 1.892 1.00 0.00 C ATOM 595 O CYS A 40 -1.450 7.573 0.877 1.00 0.00 O ATOM 596 CB CYS A 40 -4.427 7.508 1.371 1.00 0.00 C ATOM 597 SG CYS A 40 -4.984 6.415 2.699 1.00 0.00 S ATOM 0 H CYS A 40 -3.047 9.521 -0.016 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.698 8.927 2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.294 8.004 0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.976 6.904 0.584 1.00 0.00 H new ATOM 0 HG CYS A 40 -6.257 6.188 2.569 1.00 0.00 H new ATOM 603 N LYS A 41 -1.478 7.900 3.102 1.00 0.00 N ATOM 604 CA LYS A 41 -0.147 7.345 3.312 1.00 0.00 C ATOM 605 C LYS A 41 -0.228 5.961 3.946 1.00 0.00 C ATOM 606 O LYS A 41 -0.934 5.761 4.935 1.00 0.00 O ATOM 607 CB LYS A 41 0.683 8.277 4.199 1.00 0.00 C ATOM 608 CG LYS A 41 0.396 9.751 3.969 1.00 0.00 C ATOM 609 CD LYS A 41 1.563 10.620 4.404 1.00 0.00 C ATOM 610 CE LYS A 41 1.208 12.098 4.348 1.00 0.00 C ATOM 611 NZ LYS A 41 2.397 12.964 4.583 1.00 0.00 N ATOM 0 H LYS A 41 -1.938 8.223 3.953 1.00 0.00 H new ATOM 0 HA LYS A 41 0.338 7.252 2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.490 8.037 5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.741 8.089 4.019 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.188 9.922 2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.499 10.039 4.521 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.858 10.354 5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.422 10.426 3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.776 12.331 3.375 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.446 12.317 5.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.113 13.963 4.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.795 12.760 5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.114 12.774 3.854 1.00 0.00 H new ATOM 625 N CYS A 42 0.500 5.009 3.373 1.00 0.00 N ATOM 626 CA CYS A 42 0.511 3.642 3.884 1.00 0.00 C ATOM 627 C CYS A 42 1.743 3.394 4.747 1.00 0.00 C ATOM 628 O CYS A 42 2.867 3.344 4.246 1.00 0.00 O ATOM 629 CB CYS A 42 0.474 2.643 2.727 1.00 0.00 C ATOM 630 SG CYS A 42 1.543 3.084 1.337 1.00 0.00 S ATOM 0 H CYS A 42 1.090 5.158 2.555 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.376 3.504 4.502 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.767 1.661 3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.552 2.556 2.369 1.00 0.00 H new ATOM 0 HG CYS A 42 1.444 2.179 0.409 1.00 0.00 H new ATOM 636 N LYS A 43 1.526 3.242 6.049 1.00 0.00 N ATOM 637 CA LYS A 43 2.619 2.999 6.984 1.00 0.00 C ATOM 638 C LYS A 43 2.574 1.570 7.515 1.00 0.00 C ATOM 639 O LYS A 43 1.508 1.060 7.860 1.00 0.00 O ATOM 640 CB LYS A 43 2.549 3.989 8.149 1.00 0.00 C ATOM 641 CG LYS A 43 3.278 5.295 7.882 1.00 0.00 C ATOM 642 CD LYS A 43 3.405 6.131 9.145 1.00 0.00 C ATOM 643 CE LYS A 43 3.987 7.504 8.847 1.00 0.00 C ATOM 644 NZ LYS A 43 4.476 8.179 10.082 1.00 0.00 N ATOM 0 H LYS A 43 0.603 3.283 6.481 1.00 0.00 H new ATOM 0 HA LYS A 43 3.559 3.140 6.450 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.503 4.205 8.369 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.972 3.522 9.038 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.270 5.084 7.483 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.742 5.863 7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.425 6.243 9.609 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.041 5.613 9.863 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.809 7.404 8.138 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.228 8.124 8.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.865 9.112 9.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.687 8.297 10.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.218 7.600 10.524 1.00 0.00 H new ATOM 658 N ILE A 44 3.737 0.930 7.577 1.00 0.00 N ATOM 659 CA ILE A 44 3.829 -0.439 8.068 1.00 0.00 C ATOM 660 C ILE A 44 4.602 -0.501 9.381 1.00 0.00 C ATOM 661 O ILE A 44 5.832 -0.450 9.393 1.00 0.00 O ATOM 662 CB ILE A 44 4.510 -1.361 7.040 1.00 0.00 C ATOM 663 CG1 ILE A 44 4.002 -1.052 5.630 1.00 0.00 C ATOM 664 CG2 ILE A 44 4.262 -2.820 7.391 1.00 0.00 C ATOM 665 CD1 ILE A 44 2.557 -1.442 5.410 1.00 0.00 C ATOM 0 H ILE A 44 4.628 1.338 7.293 1.00 0.00 H new ATOM 0 HA ILE A 44 2.808 -0.784 8.233 1.00 0.00 H new ATOM 0 HB ILE A 44 5.584 -1.179 7.066 1.00 0.00 H new ATOM 0 HG12 ILE A 44 4.115 0.015 5.437 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.626 -1.575 4.905 1.00 0.00 H new ATOM 0 HG21 ILE A 44 4.750 -3.459 6.655 1.00 0.00 H new ATOM 0 HG22 ILE A 44 4.668 -3.030 8.380 1.00 0.00 H new ATOM 0 HG23 ILE A 44 3.190 -3.017 7.389 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.265 -1.194 4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.441 -2.514 5.571 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.923 -0.899 6.111 1.00 0.00 H new ATOM 677 N GLY A 45 3.873 -0.614 10.487 1.00 0.00 N ATOM 678 CA GLY A 45 4.507 -0.683 11.790 1.00 0.00 C ATOM 679 C GLY A 45 5.187 0.616 12.174 1.00 0.00 C ATOM 680 O GLY A 45 6.356 0.621 12.557 1.00 0.00 O ATOM 0 H GLY A 45 2.854 -0.659 10.504 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.759 -0.934 12.542 1.00 0.00 H new ATOM 0 HA3 GLY A 45 5.242 -1.488 11.791 1.00 0.00 H new ATOM 684 N GLN A 46 4.454 1.719 12.069 1.00 0.00 N ATOM 685 CA GLN A 46 4.995 3.031 12.406 1.00 0.00 C ATOM 686 C GLN A 46 6.176 3.380 11.507 1.00 0.00 C ATOM 687 O GLN A 46 7.047 4.164 11.884 1.00 0.00 O ATOM 688 CB GLN A 46 5.428 3.065 13.873 1.00 0.00 C ATOM 689 CG GLN A 46 4.275 3.264 14.844 1.00 0.00 C ATOM 690 CD GLN A 46 3.543 4.572 14.619 1.00 0.00 C ATOM 691 OE1 GLN A 46 4.003 5.635 15.038 1.00 0.00 O ATOM 692 NE2 GLN A 46 2.395 4.502 13.955 1.00 0.00 N ATOM 0 H GLN A 46 3.484 1.731 11.753 1.00 0.00 H new ATOM 0 HA GLN A 46 4.211 3.771 12.248 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.938 2.132 14.114 1.00 0.00 H new ATOM 0 HB3 GLN A 46 6.151 3.869 14.011 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.573 2.437 14.743 1.00 0.00 H new ATOM 0 HG3 GLN A 46 4.656 3.236 15.865 1.00 0.00 H new ATOM 0 HE21 GLN A 46 2.051 3.600 13.626 1.00 0.00 H new ATOM 0 HE22 GLN A 46 1.858 5.350 13.774 1.00 0.00 H new ATOM 701 N THR A 47 6.199 2.792 10.314 1.00 0.00 N ATOM 702 CA THR A 47 7.273 3.040 9.361 1.00 0.00 C ATOM 703 C THR A 47 6.722 3.528 8.026 1.00 0.00 C ATOM 704 O THR A 47 5.772 2.958 7.491 1.00 0.00 O ATOM 705 CB THR A 47 8.117 1.773 9.123 1.00 0.00 C ATOM 706 OG1 THR A 47 8.858 1.449 10.305 1.00 0.00 O ATOM 707 CG2 THR A 47 9.073 1.970 7.957 1.00 0.00 C ATOM 0 H THR A 47 5.486 2.141 9.986 1.00 0.00 H new ATOM 0 HA THR A 47 7.907 3.814 9.794 1.00 0.00 H new ATOM 0 HB THR A 47 7.441 0.953 8.882 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.390 0.642 10.146 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.658 1.062 7.809 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.504 2.187 7.053 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.743 2.802 8.173 1.00 0.00 H new ATOM 715 N MET A 48 7.326 4.585 7.493 1.00 0.00 N ATOM 716 CA MET A 48 6.896 5.148 6.218 1.00 0.00 C ATOM 717 C MET A 48 7.270 4.226 5.063 1.00 0.00 C ATOM 718 O MET A 48 8.450 4.017 4.780 1.00 0.00 O ATOM 719 CB MET A 48 7.522 6.528 6.009 1.00 0.00 C ATOM 720 CG MET A 48 7.043 7.227 4.747 1.00 0.00 C ATOM 721 SD MET A 48 7.634 8.927 4.628 1.00 0.00 S ATOM 722 CE MET A 48 6.145 9.766 4.094 1.00 0.00 C ATOM 0 H MET A 48 8.114 5.069 7.924 1.00 0.00 H new ATOM 0 HA MET A 48 5.811 5.249 6.241 1.00 0.00 H new ATOM 0 HB2 MET A 48 7.295 7.155 6.871 1.00 0.00 H new ATOM 0 HB3 MET A 48 8.606 6.424 5.968 1.00 0.00 H new ATOM 0 HG2 MET A 48 7.381 6.667 3.875 1.00 0.00 H new ATOM 0 HG3 MET A 48 5.953 7.223 4.725 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.319 10.842 4.078 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.875 9.427 3.094 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.333 9.540 4.785 1.00 0.00 H new ATOM 732 N TYR A 49 6.259 3.676 4.399 1.00 0.00 N ATOM 733 CA TYR A 49 6.483 2.773 3.276 1.00 0.00 C ATOM 734 C TYR A 49 6.103 3.440 1.957 1.00 0.00 C ATOM 735 O TYR A 49 6.946 3.639 1.084 1.00 0.00 O ATOM 736 CB TYR A 49 5.677 1.486 3.460 1.00 0.00 C ATOM 737 CG TYR A 49 6.420 0.410 4.218 1.00 0.00 C ATOM 738 CD1 TYR A 49 6.960 0.663 5.473 1.00 0.00 C ATOM 739 CD2 TYR A 49 6.584 -0.860 3.679 1.00 0.00 C ATOM 740 CE1 TYR A 49 7.640 -0.317 6.170 1.00 0.00 C ATOM 741 CE2 TYR A 49 7.262 -1.847 4.369 1.00 0.00 C ATOM 742 CZ TYR A 49 7.788 -1.571 5.613 1.00 0.00 C ATOM 743 OH TYR A 49 8.465 -2.550 6.303 1.00 0.00 O ATOM 0 H TYR A 49 5.277 3.840 4.619 1.00 0.00 H new ATOM 0 HA TYR A 49 7.545 2.528 3.246 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.753 1.719 3.989 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.396 1.100 2.480 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.846 1.643 5.911 1.00 0.00 H new ATOM 0 HD2 TYR A 49 6.175 -1.080 2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 49 8.053 -0.103 7.145 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.379 -2.829 3.936 1.00 0.00 H new ATOM 0 HH TYR A 49 8.479 -3.374 5.773 1.00 0.00 H new ATOM 753 N GLY A 50 4.826 3.785 1.822 1.00 0.00 N ATOM 754 CA GLY A 50 4.355 4.426 0.608 1.00 0.00 C ATOM 755 C GLY A 50 3.426 5.590 0.891 1.00 0.00 C ATOM 756 O GLY A 50 2.857 5.691 1.978 1.00 0.00 O ATOM 0 H GLY A 50 4.109 3.632 2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.210 4.779 0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.836 3.692 -0.009 1.00 0.00 H new ATOM 760 N THR A 51 3.271 6.473 -0.091 1.00 0.00 N ATOM 761 CA THR A 51 2.407 7.637 0.058 1.00 0.00 C ATOM 762 C THR A 51 1.638 7.919 -1.228 1.00 0.00 C ATOM 763 O THR A 51 2.225 8.278 -2.248 1.00 0.00 O ATOM 764 CB THR A 51 3.214 8.890 0.445 1.00 0.00 C ATOM 765 OG1 THR A 51 3.847 8.693 1.714 1.00 0.00 O ATOM 766 CG2 THR A 51 2.315 10.116 0.506 1.00 0.00 C ATOM 0 H THR A 51 3.733 6.404 -0.998 1.00 0.00 H new ATOM 0 HA THR A 51 1.702 7.407 0.857 1.00 0.00 H new ATOM 0 HB THR A 51 3.975 9.055 -0.318 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.796 9.520 2.237 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.908 10.988 0.781 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.858 10.281 -0.470 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.534 9.958 1.250 1.00 0.00 H new ATOM 774 N GLY A 52 0.320 7.755 -1.172 1.00 0.00 N ATOM 775 CA GLY A 52 -0.508 7.996 -2.339 1.00 0.00 C ATOM 776 C GLY A 52 -1.236 9.324 -2.269 1.00 0.00 C ATOM 777 O GLY A 52 -1.621 9.771 -1.188 1.00 0.00 O ATOM 0 H GLY A 52 -0.189 7.459 -0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 52 0.115 7.973 -3.233 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.236 7.191 -2.437 1.00 0.00 H new ATOM 781 N SER A 53 -1.425 9.956 -3.423 1.00 0.00 N ATOM 782 CA SER A 53 -2.108 11.243 -3.486 1.00 0.00 C ATOM 783 C SER A 53 -2.937 11.355 -4.762 1.00 0.00 C ATOM 784 O SER A 53 -2.435 11.136 -5.864 1.00 0.00 O ATOM 785 CB SER A 53 -1.093 12.386 -3.422 1.00 0.00 C ATOM 786 OG SER A 53 -0.235 12.370 -4.550 1.00 0.00 O ATOM 0 H SER A 53 -1.115 9.598 -4.326 1.00 0.00 H new ATOM 0 HA SER A 53 -2.779 11.314 -2.630 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.618 13.340 -3.374 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.502 12.301 -2.510 1.00 0.00 H new ATOM 0 HG SER A 53 0.403 13.111 -4.486 1.00 0.00 H new ATOM 792 N GLY A 54 -4.212 11.699 -4.603 1.00 0.00 N ATOM 793 CA GLY A 54 -5.092 11.834 -5.749 1.00 0.00 C ATOM 794 C GLY A 54 -6.253 12.771 -5.481 1.00 0.00 C ATOM 795 O GLY A 54 -6.306 13.423 -4.438 1.00 0.00 O ATOM 0 H GLY A 54 -4.651 11.886 -3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.520 12.203 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.477 10.852 -6.025 1.00 0.00 H new ATOM 799 N VAL A 55 -7.187 12.839 -6.425 1.00 0.00 N ATOM 800 CA VAL A 55 -8.353 13.703 -6.286 1.00 0.00 C ATOM 801 C VAL A 55 -9.346 13.129 -5.282 1.00 0.00 C ATOM 802 O VAL A 55 -10.003 13.869 -4.549 1.00 0.00 O ATOM 803 CB VAL A 55 -9.065 13.907 -7.636 1.00 0.00 C ATOM 804 CG1 VAL A 55 -8.275 14.862 -8.518 1.00 0.00 C ATOM 805 CG2 VAL A 55 -9.272 12.571 -8.335 1.00 0.00 C ATOM 0 H VAL A 55 -7.158 12.306 -7.294 1.00 0.00 H new ATOM 0 HA VAL A 55 -7.992 14.666 -5.925 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.043 14.349 -7.448 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -8.794 14.994 -9.468 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.182 15.826 -8.018 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.282 14.451 -8.701 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -9.776 12.733 -9.288 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -8.305 12.099 -8.512 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -9.883 11.922 -7.707 1.00 0.00 H new ATOM 815 N THR A 56 -9.450 11.804 -5.252 1.00 0.00 N ATOM 816 CA THR A 56 -10.363 11.129 -4.338 1.00 0.00 C ATOM 817 C THR A 56 -9.600 10.294 -3.316 1.00 0.00 C ATOM 818 O THR A 56 -8.468 9.877 -3.560 1.00 0.00 O ATOM 819 CB THR A 56 -11.346 10.219 -5.097 1.00 0.00 C ATOM 820 OG1 THR A 56 -12.024 10.968 -6.112 1.00 0.00 O ATOM 821 CG2 THR A 56 -12.364 9.609 -4.145 1.00 0.00 C ATOM 0 H THR A 56 -8.913 11.177 -5.851 1.00 0.00 H new ATOM 0 HA THR A 56 -10.925 11.907 -3.821 1.00 0.00 H new ATOM 0 HB THR A 56 -10.776 9.413 -5.560 1.00 0.00 H new ATOM 0 HG1 THR A 56 -12.646 10.381 -6.591 1.00 0.00 H new ATOM 0 HG21 THR A 56 -13.048 8.970 -4.704 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.847 9.015 -3.391 1.00 0.00 H new ATOM 0 HG23 THR A 56 -12.928 10.404 -3.657 1.00 0.00 H new ATOM 829 N LYS A 57 -10.227 10.052 -2.170 1.00 0.00 N ATOM 830 CA LYS A 57 -9.609 9.264 -1.110 1.00 0.00 C ATOM 831 C LYS A 57 -9.179 7.896 -1.630 1.00 0.00 C ATOM 832 O LYS A 57 -8.007 7.531 -1.545 1.00 0.00 O ATOM 833 CB LYS A 57 -10.580 9.095 0.060 1.00 0.00 C ATOM 834 CG LYS A 57 -9.942 8.485 1.296 1.00 0.00 C ATOM 835 CD LYS A 57 -10.043 6.969 1.285 1.00 0.00 C ATOM 836 CE LYS A 57 -11.357 6.493 1.885 1.00 0.00 C ATOM 837 NZ LYS A 57 -11.263 6.323 3.361 1.00 0.00 N ATOM 0 H LYS A 57 -11.164 10.391 -1.951 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.723 9.797 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -10.997 10.068 0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -11.412 8.466 -0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -8.894 8.780 1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -10.429 8.877 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -9.956 6.605 0.261 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -9.211 6.544 1.846 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -12.144 7.210 1.651 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -11.643 5.546 1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -12.178 5.998 3.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -10.530 5.620 3.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -11.015 7.233 3.800 1.00 0.00 H new ATOM 851 N GLN A 58 -10.135 7.146 -2.168 1.00 0.00 N ATOM 852 CA GLN A 58 -9.854 5.818 -2.702 1.00 0.00 C ATOM 853 C GLN A 58 -8.670 5.857 -3.662 1.00 0.00 C ATOM 854 O GLN A 58 -7.829 4.959 -3.661 1.00 0.00 O ATOM 855 CB GLN A 58 -11.087 5.260 -3.415 1.00 0.00 C ATOM 856 CG GLN A 58 -10.904 3.839 -3.923 1.00 0.00 C ATOM 857 CD GLN A 58 -10.755 2.833 -2.800 1.00 0.00 C ATOM 858 OE1 GLN A 58 -10.974 3.152 -1.631 1.00 0.00 O ATOM 859 NE2 GLN A 58 -10.379 1.607 -3.148 1.00 0.00 N ATOM 0 H GLN A 58 -11.110 7.435 -2.246 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.600 5.165 -1.867 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.935 5.286 -2.731 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -11.335 5.908 -4.255 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -11.760 3.565 -4.540 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -10.023 3.797 -4.563 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -10.208 1.385 -4.129 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -10.262 0.888 -2.434 1.00 0.00 H new ATOM 868 N GLU A 59 -8.612 6.904 -4.480 1.00 0.00 N ATOM 869 CA GLU A 59 -7.531 7.058 -5.446 1.00 0.00 C ATOM 870 C GLU A 59 -6.170 6.961 -4.761 1.00 0.00 C ATOM 871 O GLU A 59 -5.316 6.172 -5.164 1.00 0.00 O ATOM 872 CB GLU A 59 -7.653 8.399 -6.173 1.00 0.00 C ATOM 873 CG GLU A 59 -6.942 8.432 -7.515 1.00 0.00 C ATOM 874 CD GLU A 59 -7.705 7.696 -8.598 1.00 0.00 C ATOM 875 OE1 GLU A 59 -7.502 6.472 -8.739 1.00 0.00 O ATOM 876 OE2 GLU A 59 -8.505 8.343 -9.305 1.00 0.00 O ATOM 0 H GLU A 59 -9.300 7.657 -4.493 1.00 0.00 H new ATOM 0 HA GLU A 59 -7.611 6.250 -6.173 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -8.708 8.625 -6.325 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -7.247 9.186 -5.537 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -6.796 9.468 -7.819 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -5.952 7.989 -7.408 1.00 0.00 H new ATOM 883 N ALA A 60 -5.978 7.769 -3.724 1.00 0.00 N ATOM 884 CA ALA A 60 -4.724 7.774 -2.982 1.00 0.00 C ATOM 885 C ALA A 60 -4.491 6.436 -2.288 1.00 0.00 C ATOM 886 O ALA A 60 -3.552 5.710 -2.615 1.00 0.00 O ATOM 887 CB ALA A 60 -4.716 8.906 -1.965 1.00 0.00 C ATOM 0 H ALA A 60 -6.675 8.429 -3.379 1.00 0.00 H new ATOM 0 HA ALA A 60 -3.912 7.932 -3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.773 8.897 -1.418 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -4.827 9.860 -2.481 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -5.542 8.773 -1.266 1.00 0.00 H new ATOM 893 N LYS A 61 -5.352 6.115 -1.328 1.00 0.00 N ATOM 894 CA LYS A 61 -5.241 4.864 -0.587 1.00 0.00 C ATOM 895 C LYS A 61 -4.745 3.739 -1.490 1.00 0.00 C ATOM 896 O LYS A 61 -3.814 3.015 -1.139 1.00 0.00 O ATOM 897 CB LYS A 61 -6.594 4.485 0.020 1.00 0.00 C ATOM 898 CG LYS A 61 -6.529 3.286 0.949 1.00 0.00 C ATOM 899 CD LYS A 61 -7.646 3.318 1.979 1.00 0.00 C ATOM 900 CE LYS A 61 -7.526 2.167 2.966 1.00 0.00 C ATOM 901 NZ LYS A 61 -7.929 0.869 2.357 1.00 0.00 N ATOM 0 H LYS A 61 -6.135 6.704 -1.045 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.517 5.009 0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.988 5.339 0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.297 4.273 -0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.597 2.368 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.565 3.270 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.619 4.265 2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.610 3.266 1.473 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.497 2.098 3.320 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.150 2.369 3.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.833 0.110 3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.918 0.926 2.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.317 0.663 1.541 1.00 0.00 H new ATOM 915 N GLN A 62 -5.371 3.601 -2.655 1.00 0.00 N ATOM 916 CA GLN A 62 -4.991 2.565 -3.607 1.00 0.00 C ATOM 917 C GLN A 62 -3.522 2.695 -3.997 1.00 0.00 C ATOM 918 O GLN A 62 -2.701 1.843 -3.657 1.00 0.00 O ATOM 919 CB GLN A 62 -5.871 2.644 -4.856 1.00 0.00 C ATOM 920 CG GLN A 62 -7.236 1.999 -4.680 1.00 0.00 C ATOM 921 CD GLN A 62 -7.931 1.735 -6.001 1.00 0.00 C ATOM 922 OE1 GLN A 62 -9.091 2.104 -6.191 1.00 0.00 O ATOM 923 NE2 GLN A 62 -7.225 1.093 -6.924 1.00 0.00 N ATOM 0 H GLN A 62 -6.143 4.193 -2.961 1.00 0.00 H new ATOM 0 HA GLN A 62 -5.136 1.596 -3.128 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -6.005 3.690 -5.130 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -5.354 2.161 -5.685 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -7.123 1.059 -4.139 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -7.863 2.646 -4.067 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -6.267 0.805 -6.725 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -7.641 0.887 -7.833 1.00 0.00 H new ATOM 932 N LEU A 63 -3.197 3.767 -4.711 1.00 0.00 N ATOM 933 CA LEU A 63 -1.827 4.010 -5.147 1.00 0.00 C ATOM 934 C LEU A 63 -0.842 3.774 -4.006 1.00 0.00 C ATOM 935 O LEU A 63 0.141 3.050 -4.161 1.00 0.00 O ATOM 936 CB LEU A 63 -1.683 5.439 -5.673 1.00 0.00 C ATOM 937 CG LEU A 63 -2.627 5.834 -6.810 1.00 0.00 C ATOM 938 CD1 LEU A 63 -2.936 7.322 -6.754 1.00 0.00 C ATOM 939 CD2 LEU A 63 -2.024 5.462 -8.157 1.00 0.00 C ATOM 0 H LEU A 63 -3.864 4.482 -5.000 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.599 3.310 -5.950 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -1.838 6.128 -4.843 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -0.657 5.578 -6.014 1.00 0.00 H new ATOM 0 HG LEU A 63 -3.561 5.285 -6.689 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -3.609 7.585 -7.570 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -3.410 7.559 -5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -2.010 7.890 -6.850 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.709 5.750 -8.954 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.076 5.983 -8.287 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.855 4.386 -8.195 1.00 0.00 H new ATOM 951 N ALA A 64 -1.115 4.389 -2.860 1.00 0.00 N ATOM 952 CA ALA A 64 -0.256 4.243 -1.692 1.00 0.00 C ATOM 953 C ALA A 64 0.353 2.847 -1.629 1.00 0.00 C ATOM 954 O ALA A 64 1.571 2.694 -1.539 1.00 0.00 O ATOM 955 CB ALA A 64 -1.040 4.537 -0.421 1.00 0.00 C ATOM 0 H ALA A 64 -1.924 4.993 -2.716 1.00 0.00 H new ATOM 0 HA ALA A 64 0.559 4.962 -1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -0.386 4.424 0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -1.422 5.557 -0.457 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -1.874 3.840 -0.339 1.00 0.00 H new ATOM 961 N ALA A 65 -0.502 1.830 -1.677 1.00 0.00 N ATOM 962 CA ALA A 65 -0.048 0.446 -1.627 1.00 0.00 C ATOM 963 C ALA A 65 1.020 0.181 -2.683 1.00 0.00 C ATOM 964 O ALA A 65 2.057 -0.419 -2.396 1.00 0.00 O ATOM 965 CB ALA A 65 -1.223 -0.502 -1.812 1.00 0.00 C ATOM 0 H ALA A 65 -1.513 1.939 -1.751 1.00 0.00 H new ATOM 0 HA ALA A 65 0.395 0.270 -0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.869 -1.532 -1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.951 -0.338 -1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.692 -0.316 -2.778 1.00 0.00 H new ATOM 971 N LYS A 66 0.761 0.630 -3.906 1.00 0.00 N ATOM 972 CA LYS A 66 1.700 0.442 -5.005 1.00 0.00 C ATOM 973 C LYS A 66 3.130 0.715 -4.552 1.00 0.00 C ATOM 974 O LYS A 66 4.004 -0.142 -4.679 1.00 0.00 O ATOM 975 CB LYS A 66 1.339 1.363 -6.174 1.00 0.00 C ATOM 976 CG LYS A 66 1.838 0.862 -7.518 1.00 0.00 C ATOM 977 CD LYS A 66 1.405 1.779 -8.650 1.00 0.00 C ATOM 978 CE LYS A 66 1.356 1.040 -9.979 1.00 0.00 C ATOM 979 NZ LYS A 66 0.016 0.441 -10.231 1.00 0.00 N ATOM 0 H LYS A 66 -0.092 1.127 -4.161 1.00 0.00 H new ATOM 0 HA LYS A 66 1.634 -0.595 -5.333 1.00 0.00 H new ATOM 0 HB2 LYS A 66 0.256 1.475 -6.217 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.755 2.353 -5.987 1.00 0.00 H new ATOM 0 HG2 LYS A 66 2.926 0.792 -7.501 1.00 0.00 H new ATOM 0 HG3 LYS A 66 1.457 -0.143 -7.697 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.422 2.195 -8.427 1.00 0.00 H new ATOM 0 HD3 LYS A 66 2.097 2.618 -8.725 1.00 0.00 H new ATOM 0 HE2 LYS A 66 1.604 1.729 -10.787 1.00 0.00 H new ATOM 0 HE3 LYS A 66 2.112 0.255 -9.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 0.034 -0.568 -9.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.697 0.928 -9.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.227 0.544 -11.237 1.00 0.00 H new ATOM 993 N GLU A 67 3.361 1.912 -4.023 1.00 0.00 N ATOM 994 CA GLU A 67 4.686 2.296 -3.550 1.00 0.00 C ATOM 995 C GLU A 67 5.156 1.367 -2.435 1.00 0.00 C ATOM 996 O GLU A 67 6.294 0.899 -2.441 1.00 0.00 O ATOM 997 CB GLU A 67 4.675 3.743 -3.053 1.00 0.00 C ATOM 998 CG GLU A 67 3.996 4.710 -4.008 1.00 0.00 C ATOM 999 CD GLU A 67 4.513 6.128 -3.868 1.00 0.00 C ATOM 1000 OE1 GLU A 67 5.602 6.307 -3.283 1.00 0.00 O ATOM 1001 OE2 GLU A 67 3.830 7.059 -4.343 1.00 0.00 O ATOM 0 H GLU A 67 2.648 2.633 -3.911 1.00 0.00 H new ATOM 0 HA GLU A 67 5.380 2.212 -4.386 1.00 0.00 H new ATOM 0 HB2 GLU A 67 4.169 3.783 -2.088 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.702 4.069 -2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 67 4.149 4.371 -5.032 1.00 0.00 H new ATOM 0 HG3 GLU A 67 2.921 4.700 -3.826 1.00 0.00 H new ATOM 1008 N ALA A 68 4.271 1.104 -1.479 1.00 0.00 N ATOM 1009 CA ALA A 68 4.594 0.230 -0.358 1.00 0.00 C ATOM 1010 C ALA A 68 5.135 -1.110 -0.845 1.00 0.00 C ATOM 1011 O ALA A 68 6.185 -1.568 -0.392 1.00 0.00 O ATOM 1012 CB ALA A 68 3.367 0.019 0.517 1.00 0.00 C ATOM 0 H ALA A 68 3.325 1.484 -1.459 1.00 0.00 H new ATOM 0 HA ALA A 68 5.371 0.712 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 68 3.623 -0.636 1.350 1.00 0.00 H new ATOM 0 HB2 ALA A 68 3.025 0.980 0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.573 -0.438 -0.074 1.00 0.00 H new ATOM 1018 N TYR A 69 4.413 -1.734 -1.769 1.00 0.00 N ATOM 1019 CA TYR A 69 4.820 -3.023 -2.315 1.00 0.00 C ATOM 1020 C TYR A 69 6.292 -3.005 -2.716 1.00 0.00 C ATOM 1021 O TYR A 69 7.062 -3.883 -2.330 1.00 0.00 O ATOM 1022 CB TYR A 69 3.955 -3.385 -3.523 1.00 0.00 C ATOM 1023 CG TYR A 69 4.045 -4.842 -3.917 1.00 0.00 C ATOM 1024 CD1 TYR A 69 3.601 -5.842 -3.061 1.00 0.00 C ATOM 1025 CD2 TYR A 69 4.574 -5.219 -5.145 1.00 0.00 C ATOM 1026 CE1 TYR A 69 3.681 -7.175 -3.416 1.00 0.00 C ATOM 1027 CE2 TYR A 69 4.657 -6.549 -5.510 1.00 0.00 C ATOM 1028 CZ TYR A 69 4.209 -7.523 -4.642 1.00 0.00 C ATOM 1029 OH TYR A 69 4.291 -8.849 -5.000 1.00 0.00 O ATOM 0 H TYR A 69 3.543 -1.368 -2.156 1.00 0.00 H new ATOM 0 HA TYR A 69 4.683 -3.777 -1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.916 -3.141 -3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 69 4.254 -2.769 -4.371 1.00 0.00 H new ATOM 0 HD1 TYR A 69 3.186 -5.573 -2.101 1.00 0.00 H new ATOM 0 HD2 TYR A 69 4.927 -4.459 -5.826 1.00 0.00 H new ATOM 0 HE1 TYR A 69 3.332 -7.940 -2.738 1.00 0.00 H new ATOM 0 HE2 TYR A 69 5.070 -6.824 -6.469 1.00 0.00 H new ATOM 0 HH TYR A 69 4.685 -8.923 -5.894 1.00 0.00 H new ATOM 1039 N GLN A 70 6.674 -1.996 -3.493 1.00 0.00 N ATOM 1040 CA GLN A 70 8.053 -1.863 -3.948 1.00 0.00 C ATOM 1041 C GLN A 70 9.011 -1.782 -2.764 1.00 0.00 C ATOM 1042 O GLN A 70 10.077 -2.398 -2.770 1.00 0.00 O ATOM 1043 CB GLN A 70 8.205 -0.620 -4.826 1.00 0.00 C ATOM 1044 CG GLN A 70 7.569 -0.765 -6.200 1.00 0.00 C ATOM 1045 CD GLN A 70 7.704 0.489 -7.040 1.00 0.00 C ATOM 1046 OE1 GLN A 70 8.812 0.958 -7.304 1.00 0.00 O ATOM 1047 NE2 GLN A 70 6.574 1.041 -7.467 1.00 0.00 N ATOM 0 H GLN A 70 6.049 -1.260 -3.820 1.00 0.00 H new ATOM 0 HA GLN A 70 8.302 -2.747 -4.535 1.00 0.00 H new ATOM 0 HB2 GLN A 70 7.757 0.232 -4.315 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.265 -0.398 -4.947 1.00 0.00 H new ATOM 0 HG2 GLN A 70 8.032 -1.601 -6.724 1.00 0.00 H new ATOM 0 HG3 GLN A 70 6.513 -1.008 -6.084 1.00 0.00 H new ATOM 0 HE21 GLN A 70 5.677 0.619 -7.225 1.00 0.00 H new ATOM 0 HE22 GLN A 70 6.603 1.886 -8.037 1.00 0.00 H new ATOM 1056 N LYS A 71 8.625 -1.019 -1.747 1.00 0.00 N ATOM 1057 CA LYS A 71 9.448 -0.858 -0.554 1.00 0.00 C ATOM 1058 C LYS A 71 9.762 -2.210 0.077 1.00 0.00 C ATOM 1059 O LYS A 71 10.854 -2.421 0.607 1.00 0.00 O ATOM 1060 CB LYS A 71 8.738 0.039 0.463 1.00 0.00 C ATOM 1061 CG LYS A 71 9.505 0.208 1.763 1.00 0.00 C ATOM 1062 CD LYS A 71 10.500 1.353 1.679 1.00 0.00 C ATOM 1063 CE LYS A 71 9.853 2.682 2.036 1.00 0.00 C ATOM 1064 NZ LYS A 71 10.741 3.835 1.719 1.00 0.00 N ATOM 0 H LYS A 71 7.746 -0.502 -1.725 1.00 0.00 H new ATOM 0 HA LYS A 71 10.386 -0.389 -0.851 1.00 0.00 H new ATOM 0 HB2 LYS A 71 8.574 1.020 0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 71 7.756 -0.380 0.682 1.00 0.00 H new ATOM 0 HG2 LYS A 71 8.805 0.392 2.578 1.00 0.00 H new ATOM 0 HG3 LYS A 71 10.032 -0.717 1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 71 11.335 1.161 2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 71 10.910 1.406 0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 71 8.914 2.786 1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 71 9.609 2.693 3.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 10.264 4.722 1.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 11.627 3.749 2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 10.954 3.840 0.701 1.00 0.00 H new ATOM 1078 N LEU A 72 8.801 -3.125 0.014 1.00 0.00 N ATOM 1079 CA LEU A 72 8.976 -4.459 0.579 1.00 0.00 C ATOM 1080 C LEU A 72 9.962 -5.275 -0.250 1.00 0.00 C ATOM 1081 O LEU A 72 10.973 -5.756 0.264 1.00 0.00 O ATOM 1082 CB LEU A 72 7.631 -5.183 0.651 1.00 0.00 C ATOM 1083 CG LEU A 72 6.833 -4.991 1.942 1.00 0.00 C ATOM 1084 CD1 LEU A 72 5.435 -5.570 1.797 1.00 0.00 C ATOM 1085 CD2 LEU A 72 7.558 -5.632 3.117 1.00 0.00 C ATOM 0 H LEU A 72 7.893 -2.968 -0.423 1.00 0.00 H new ATOM 0 HA LEU A 72 9.378 -4.351 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 72 7.016 -4.850 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 72 7.807 -6.250 0.512 1.00 0.00 H new ATOM 0 HG LEU A 72 6.743 -3.922 2.135 1.00 0.00 H new ATOM 0 HD11 LEU A 72 4.883 -5.424 2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.915 -5.066 0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 72 5.503 -6.636 1.579 1.00 0.00 H new ATOM 0 HD21 LEU A 72 6.976 -5.486 4.027 1.00 0.00 H new ATOM 0 HD22 LEU A 72 7.679 -6.699 2.931 1.00 0.00 H new ATOM 0 HD23 LEU A 72 8.538 -5.171 3.235 1.00 0.00 H new ATOM 1097 N LEU A 73 9.664 -5.426 -1.536 1.00 0.00 N ATOM 1098 CA LEU A 73 10.525 -6.183 -2.437 1.00 0.00 C ATOM 1099 C LEU A 73 11.991 -5.818 -2.223 1.00 0.00 C ATOM 1100 O LEU A 73 12.852 -6.693 -2.128 1.00 0.00 O ATOM 1101 CB LEU A 73 10.130 -5.921 -3.892 1.00 0.00 C ATOM 1102 CG LEU A 73 8.648 -6.092 -4.226 1.00 0.00 C ATOM 1103 CD1 LEU A 73 8.386 -5.747 -5.684 1.00 0.00 C ATOM 1104 CD2 LEU A 73 8.193 -7.512 -3.921 1.00 0.00 C ATOM 0 H LEU A 73 8.832 -5.034 -1.978 1.00 0.00 H new ATOM 0 HA LEU A 73 10.397 -7.243 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 73 10.425 -4.904 -4.150 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.705 -6.592 -4.530 1.00 0.00 H new ATOM 0 HG LEU A 73 8.073 -5.406 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 73 7.326 -5.875 -5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.673 -4.712 -5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.971 -6.407 -6.325 1.00 0.00 H new ATOM 0 HD21 LEU A 73 7.136 -7.616 -4.165 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.773 -8.216 -4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.344 -7.723 -2.862 1.00 0.00 H new ATOM 1116 N LYS A 74 12.268 -4.521 -2.146 1.00 0.00 N ATOM 1117 CA LYS A 74 13.628 -4.039 -1.939 1.00 0.00 C ATOM 1118 C LYS A 74 14.098 -4.330 -0.517 1.00 0.00 C ATOM 1119 O LYS A 74 15.214 -4.805 -0.307 1.00 0.00 O ATOM 1120 CB LYS A 74 13.707 -2.537 -2.216 1.00 0.00 C ATOM 1121 CG LYS A 74 13.932 -2.199 -3.680 1.00 0.00 C ATOM 1122 CD LYS A 74 14.713 -0.906 -3.841 1.00 0.00 C ATOM 1123 CE LYS A 74 16.212 -1.161 -3.888 1.00 0.00 C ATOM 1124 NZ LYS A 74 16.714 -1.754 -2.617 1.00 0.00 N ATOM 0 H LYS A 74 11.567 -3.784 -2.224 1.00 0.00 H new ATOM 0 HA LYS A 74 14.282 -4.565 -2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 74 12.783 -2.065 -1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 74 14.516 -2.109 -1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 74 14.472 -3.013 -4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 74 12.970 -2.109 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 74 14.400 -0.402 -4.756 1.00 0.00 H new ATOM 0 HD3 LYS A 74 14.483 -0.235 -3.013 1.00 0.00 H new ATOM 0 HE2 LYS A 74 16.441 -1.831 -4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 74 16.734 -0.224 -4.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 17.754 -1.772 -2.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 16.387 -1.181 -1.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 16.352 -2.724 -2.520 1.00 0.00 H new