USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 345 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 5 GLN : amide:sc= 1.5 K(o=0.53,f=-8.4) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.278 K(o=0.53,f=-6.6!) USER MOD Set 1.3: A 18 ASN : amide:sc= -2.53 K(o=0.53,f=-4.3) USER MOD Set 1.4: A 19 TYR OH : rot 115:sc= 1.28 USER MOD Set 2.1: A 12 SER OG : rot -126:sc= 3.79 USER MOD Set 2.2: A 14 TYR OH : rot 84:sc= 0.199 USER MOD Set 2.3: B 1 PHE N :NH3+ -158:sc= 0.724 (180deg=-0.709) USER MOD Set 2.4: B 3 ASN : amide:sc= -0.478 K(o=4.2,f=-3.7!) USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.624 USER MOD Single : A 9 SER OG : rot 180:sc= 0.266 USER MOD Single : A 21 ASN : amide:sc= -0.188! C(o=-0.19!,f=-6!) USER MOD Single : B 4 GLN :FLIP amide:sc= -5.5! C(o=-8.9!,f=-5.5!) USER MOD Single : B 5 HIS : no HE2:sc= 0.726 K(o=0.73,f=-4.6!) USER MOD Single : B 10 HIS : no HE2:sc= 0.598 K(o=0.6,f=-3.3!) USER MOD Single : B 16 TYR OH : rot 16:sc= 1.51 USER MOD Single : B 26 TYR OH : rot 150:sc= -0.648 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -1.210 -5.328 -0.861 1.00 1.19 N ATOM 9 CA ILE A 2 0.099 -4.752 -1.356 1.00 0.52 C ATOM 10 C ILE A 2 1.277 -5.358 -0.591 1.00 0.37 C ATOM 11 O ILE A 2 2.417 -4.979 -0.747 1.00 0.23 O ATOM 12 CB ILE A 2 0.092 -3.198 -1.154 1.00 0.95 C ATOM 13 CG1 ILE A 2 -1.348 -2.657 -1.154 1.00 1.53 C ATOM 14 CG2 ILE A 2 0.859 -2.556 -2.327 1.00 2.29 C ATOM 15 CD1 ILE A 2 -1.914 -2.634 0.291 1.00 1.18 C ATOM 0 HA ILE A 2 0.209 -4.990 -2.414 1.00 0.52 H new ATOM 0 HB ILE A 2 0.558 -2.958 -0.198 1.00 0.95 H new ATOM 0 HG12 ILE A 2 -1.366 -1.652 -1.575 1.00 1.53 H new ATOM 0 HG13 ILE A 2 -1.978 -3.280 -1.789 1.00 1.53 H new ATOM 0 HG21 ILE A 2 0.867 -1.473 -2.207 1.00 2.29 H new ATOM 0 HG22 ILE A 2 1.884 -2.927 -2.338 1.00 2.29 H new ATOM 0 HG23 ILE A 2 0.369 -2.813 -3.266 1.00 2.29 H new ATOM 0 HD11 ILE A 2 -2.934 -2.249 0.276 1.00 1.18 H new ATOM 0 HD12 ILE A 2 -1.914 -3.645 0.698 1.00 1.18 H new ATOM 0 HD13 ILE A 2 -1.293 -1.992 0.915 1.00 1.18 H new ATOM 27 N VAL A 3 0.946 -6.291 0.243 1.00 0.51 N ATOM 28 CA VAL A 3 1.953 -7.009 1.081 1.00 0.56 C ATOM 29 C VAL A 3 3.300 -7.299 0.404 1.00 0.56 C ATOM 30 O VAL A 3 4.323 -6.839 0.873 1.00 1.00 O ATOM 31 CB VAL A 3 1.239 -8.318 1.581 1.00 0.61 C ATOM 32 CG1 VAL A 3 0.145 -7.923 2.576 1.00 0.94 C ATOM 33 CG2 VAL A 3 0.494 -9.046 0.429 1.00 0.46 C ATOM 0 H VAL A 3 -0.014 -6.602 0.389 1.00 0.51 H new ATOM 0 HA VAL A 3 2.254 -6.359 1.903 1.00 0.56 H new ATOM 0 HB VAL A 3 2.008 -8.963 2.006 1.00 0.61 H new ATOM 0 HG11 VAL A 3 -0.362 -8.819 2.934 1.00 0.94 H new ATOM 0 HG12 VAL A 3 0.593 -7.398 3.420 1.00 0.94 H new ATOM 0 HG13 VAL A 3 -0.576 -7.270 2.084 1.00 0.94 H new ATOM 0 HG21 VAL A 3 0.015 -9.945 0.817 1.00 0.46 H new ATOM 0 HG22 VAL A 3 -0.263 -8.383 0.009 1.00 0.46 H new ATOM 0 HG23 VAL A 3 1.207 -9.321 -0.348 1.00 0.46 H new ATOM 43 N GLU A 4 3.299 -8.023 -0.672 1.00 0.59 N ATOM 44 CA GLU A 4 4.589 -8.322 -1.351 1.00 0.53 C ATOM 45 C GLU A 4 5.095 -7.013 -1.987 1.00 0.66 C ATOM 46 O GLU A 4 6.190 -6.552 -1.715 1.00 1.09 O ATOM 47 CB GLU A 4 4.343 -9.462 -2.413 1.00 0.68 C ATOM 48 CG GLU A 4 2.834 -9.679 -2.849 1.00 1.90 C ATOM 49 CD GLU A 4 2.173 -8.479 -3.465 1.00 2.69 C ATOM 50 OE1 GLU A 4 2.273 -8.368 -4.663 1.00 3.52 O ATOM 51 OE2 GLU A 4 1.581 -7.696 -2.748 1.00 2.94 O ATOM 0 H GLU A 4 2.469 -8.420 -1.112 1.00 0.59 H new ATOM 0 HA GLU A 4 5.351 -8.682 -0.660 1.00 0.53 H new ATOM 0 HB2 GLU A 4 4.931 -9.238 -3.303 1.00 0.68 H new ATOM 0 HB3 GLU A 4 4.724 -10.400 -2.008 1.00 0.68 H new ATOM 0 HG2 GLU A 4 2.792 -10.504 -3.561 1.00 1.90 H new ATOM 0 HG3 GLU A 4 2.259 -9.983 -1.974 1.00 1.90 H new ATOM 58 N GLN A 5 4.279 -6.450 -2.823 1.00 0.80 N ATOM 59 CA GLN A 5 4.595 -5.168 -3.526 1.00 0.89 C ATOM 60 C GLN A 5 5.375 -4.148 -2.656 1.00 0.45 C ATOM 61 O GLN A 5 6.396 -3.646 -3.081 1.00 0.28 O ATOM 62 CB GLN A 5 3.237 -4.588 -4.006 1.00 1.30 C ATOM 63 CG GLN A 5 2.667 -5.406 -5.213 1.00 1.08 C ATOM 64 CD GLN A 5 2.249 -4.489 -6.352 1.00 1.78 C ATOM 65 OE1 GLN A 5 3.037 -3.774 -6.926 1.00 2.09 O ATOM 66 NE2 GLN A 5 1.031 -4.438 -6.754 1.00 2.67 N ATOM 0 H GLN A 5 3.366 -6.837 -3.062 1.00 0.80 H new ATOM 0 HA GLN A 5 5.268 -5.369 -4.359 1.00 0.89 H new ATOM 0 HB2 GLN A 5 2.522 -4.602 -3.184 1.00 1.30 H new ATOM 0 HB3 GLN A 5 3.367 -3.546 -4.298 1.00 1.30 H new ATOM 0 HG2 GLN A 5 3.421 -6.109 -5.567 1.00 1.08 H new ATOM 0 HG3 GLN A 5 1.811 -5.995 -4.884 1.00 1.08 H new ATOM 0 HE21 GLN A 5 0.322 -5.019 -6.307 1.00 2.67 H new ATOM 0 HE22 GLN A 5 0.772 -3.816 -7.520 1.00 2.67 H new ATOM 75 N CYS A 6 4.874 -3.891 -1.475 1.00 0.42 N ATOM 76 CA CYS A 6 5.515 -2.912 -0.521 1.00 0.54 C ATOM 77 C CYS A 6 6.191 -3.470 0.751 1.00 0.62 C ATOM 78 O CYS A 6 7.200 -2.968 1.202 1.00 0.94 O ATOM 79 CB CYS A 6 4.429 -1.888 -0.086 1.00 0.88 C ATOM 80 SG CYS A 6 3.825 -0.621 -1.229 1.00 1.39 S ATOM 0 H CYS A 6 4.025 -4.327 -1.115 1.00 0.42 H new ATOM 0 HA CYS A 6 6.343 -2.488 -1.090 1.00 0.54 H new ATOM 0 HB2 CYS A 6 3.562 -2.463 0.240 1.00 0.88 H new ATOM 0 HB3 CYS A 6 4.815 -1.368 0.791 1.00 0.88 H new ATOM 86 N CYS A 7 5.639 -4.513 1.296 1.00 0.68 N ATOM 87 CA CYS A 7 6.214 -5.105 2.548 1.00 0.76 C ATOM 88 C CYS A 7 7.024 -6.418 2.362 1.00 1.17 C ATOM 89 O CYS A 7 7.070 -7.332 3.158 1.00 1.94 O ATOM 90 CB CYS A 7 4.971 -5.211 3.436 1.00 0.79 C ATOM 91 SG CYS A 7 5.191 -5.828 5.127 1.00 1.04 S ATOM 0 H CYS A 7 4.812 -4.988 0.934 1.00 0.68 H new ATOM 0 HA CYS A 7 7.004 -4.496 2.987 1.00 0.76 H new ATOM 0 HB2 CYS A 7 4.517 -4.222 3.497 1.00 0.79 H new ATOM 0 HB3 CYS A 7 4.254 -5.860 2.933 1.00 0.79 H new ATOM 97 N THR A 8 7.656 -6.414 1.232 1.00 0.68 N ATOM 98 CA THR A 8 8.562 -7.530 0.727 1.00 0.84 C ATOM 99 C THR A 8 9.500 -6.889 -0.294 1.00 0.80 C ATOM 100 O THR A 8 10.698 -7.063 -0.302 1.00 1.18 O ATOM 101 CB THR A 8 7.793 -8.648 0.008 1.00 0.79 C ATOM 102 OG1 THR A 8 6.875 -9.178 0.945 1.00 1.46 O ATOM 103 CG2 THR A 8 8.646 -9.879 -0.152 1.00 0.87 C ATOM 0 H THR A 8 7.589 -5.635 0.577 1.00 0.68 H new ATOM 0 HA THR A 8 9.072 -7.979 1.580 1.00 0.84 H new ATOM 0 HB THR A 8 7.413 -8.227 -0.923 1.00 0.79 H new ATOM 0 HG1 THR A 8 6.473 -9.995 0.583 1.00 1.46 H new ATOM 0 HG21 THR A 8 8.075 -10.653 -0.664 1.00 0.87 H new ATOM 0 HG22 THR A 8 9.532 -9.634 -0.738 1.00 0.87 H new ATOM 0 HG23 THR A 8 8.949 -10.242 0.830 1.00 0.87 H new ATOM 111 N SER A 9 8.862 -6.151 -1.156 1.00 0.75 N ATOM 112 CA SER A 9 9.521 -5.382 -2.267 1.00 0.89 C ATOM 113 C SER A 9 9.436 -3.873 -1.894 1.00 1.46 C ATOM 114 O SER A 9 9.839 -3.514 -0.807 1.00 2.47 O ATOM 115 CB SER A 9 8.754 -5.728 -3.566 1.00 0.97 C ATOM 116 OG SER A 9 9.347 -4.913 -4.579 1.00 1.39 O ATOM 0 H SER A 9 7.848 -6.040 -1.139 1.00 0.75 H new ATOM 0 HA SER A 9 10.572 -5.631 -2.415 1.00 0.89 H new ATOM 0 HB2 SER A 9 8.847 -6.787 -3.808 1.00 0.97 H new ATOM 0 HB3 SER A 9 7.690 -5.516 -3.463 1.00 0.97 H new ATOM 0 HG SER A 9 8.906 -5.085 -5.437 1.00 1.39 H new ATOM 122 N ILE A 10 8.952 -3.030 -2.756 1.00 1.09 N ATOM 123 CA ILE A 10 8.837 -1.548 -2.447 1.00 1.44 C ATOM 124 C ILE A 10 7.484 -0.873 -2.715 1.00 2.18 C ATOM 125 O ILE A 10 6.856 -0.324 -1.835 1.00 4.24 O ATOM 126 CB ILE A 10 9.970 -0.817 -3.246 1.00 1.00 C ATOM 127 CG1 ILE A 10 11.270 -1.035 -2.430 1.00 1.08 C ATOM 128 CG2 ILE A 10 9.630 0.691 -3.464 1.00 1.47 C ATOM 129 CD1 ILE A 10 12.331 0.046 -2.683 1.00 1.44 C ATOM 0 H ILE A 10 8.620 -3.293 -3.684 1.00 1.09 H new ATOM 0 HA ILE A 10 8.937 -1.462 -1.365 1.00 1.44 H new ATOM 0 HB ILE A 10 10.085 -1.220 -4.252 1.00 1.00 H new ATOM 0 HG12 ILE A 10 11.026 -1.054 -1.368 1.00 1.08 H new ATOM 0 HG13 ILE A 10 11.688 -2.011 -2.678 1.00 1.08 H new ATOM 0 HG21 ILE A 10 10.436 1.169 -4.021 1.00 1.47 H new ATOM 0 HG22 ILE A 10 8.700 0.777 -4.026 1.00 1.47 H new ATOM 0 HG23 ILE A 10 9.517 1.182 -2.497 1.00 1.47 H new ATOM 0 HD11 ILE A 10 13.216 -0.165 -2.082 1.00 1.44 H new ATOM 0 HD12 ILE A 10 12.602 0.050 -3.739 1.00 1.44 H new ATOM 0 HD13 ILE A 10 11.930 1.021 -2.408 1.00 1.44 H new ATOM 141 N CYS A 11 7.104 -0.954 -3.956 1.00 0.42 N ATOM 142 CA CYS A 11 5.824 -0.365 -4.457 1.00 0.60 C ATOM 143 C CYS A 11 5.574 1.161 -4.232 1.00 0.56 C ATOM 144 O CYS A 11 5.672 1.749 -3.176 1.00 1.02 O ATOM 145 CB CYS A 11 4.706 -1.216 -3.835 1.00 0.87 C ATOM 146 SG CYS A 11 3.190 -0.423 -3.242 1.00 1.16 S ATOM 0 H CYS A 11 7.650 -1.424 -4.678 1.00 0.42 H new ATOM 0 HA CYS A 11 5.863 -0.401 -5.546 1.00 0.60 H new ATOM 0 HB2 CYS A 11 4.414 -1.960 -4.576 1.00 0.87 H new ATOM 0 HB3 CYS A 11 5.140 -1.757 -2.994 1.00 0.87 H new ATOM 152 N SER A 12 5.239 1.767 -5.329 1.00 0.31 N ATOM 153 CA SER A 12 4.946 3.243 -5.369 1.00 0.55 C ATOM 154 C SER A 12 3.476 3.655 -5.291 1.00 0.58 C ATOM 155 O SER A 12 2.611 2.868 -4.974 1.00 0.83 O ATOM 156 CB SER A 12 5.587 3.752 -6.643 1.00 1.02 C ATOM 157 OG SER A 12 5.634 5.187 -6.625 1.00 1.52 O ATOM 0 H SER A 12 5.150 1.298 -6.231 1.00 0.31 H new ATOM 0 HA SER A 12 5.354 3.688 -4.462 1.00 0.55 H new ATOM 0 HB2 SER A 12 6.594 3.347 -6.741 1.00 1.02 H new ATOM 0 HB3 SER A 12 5.020 3.409 -7.508 1.00 1.02 H new ATOM 0 HG SER A 12 5.212 5.538 -7.437 1.00 1.52 H new ATOM 163 N LEU A 13 3.212 4.898 -5.585 1.00 1.03 N ATOM 164 CA LEU A 13 1.818 5.456 -5.550 1.00 1.16 C ATOM 165 C LEU A 13 0.952 4.458 -6.324 1.00 0.95 C ATOM 166 O LEU A 13 0.065 3.810 -5.803 1.00 0.84 O ATOM 167 CB LEU A 13 1.889 6.858 -6.222 1.00 1.61 C ATOM 168 CG LEU A 13 0.586 7.676 -6.113 1.00 1.74 C ATOM 169 CD1 LEU A 13 -0.663 6.880 -6.469 1.00 3.19 C ATOM 170 CD2 LEU A 13 0.439 8.210 -4.693 1.00 1.27 C ATOM 0 H LEU A 13 3.924 5.576 -5.857 1.00 1.03 H new ATOM 0 HA LEU A 13 1.395 5.583 -4.554 1.00 1.16 H new ATOM 0 HB2 LEU A 13 2.701 7.426 -5.768 1.00 1.61 H new ATOM 0 HB3 LEU A 13 2.139 6.732 -7.275 1.00 1.61 H new ATOM 0 HG LEU A 13 0.669 8.487 -6.837 1.00 1.74 H new ATOM 0 HD11 LEU A 13 -1.541 7.518 -6.370 1.00 3.19 H new ATOM 0 HD12 LEU A 13 -0.587 6.524 -7.496 1.00 3.19 H new ATOM 0 HD13 LEU A 13 -0.756 6.028 -5.795 1.00 3.19 H new ATOM 0 HD21 LEU A 13 -0.482 8.788 -4.615 1.00 1.27 H new ATOM 0 HD22 LEU A 13 0.404 7.376 -3.992 1.00 1.27 H new ATOM 0 HD23 LEU A 13 1.290 8.848 -4.454 1.00 1.27 H new ATOM 182 N TYR A 14 1.331 4.378 -7.564 1.00 1.03 N ATOM 183 CA TYR A 14 0.638 3.468 -8.527 1.00 1.11 C ATOM 184 C TYR A 14 0.511 2.039 -7.969 1.00 0.90 C ATOM 185 O TYR A 14 -0.286 1.252 -8.440 1.00 1.19 O ATOM 186 CB TYR A 14 1.393 3.452 -9.924 1.00 1.26 C ATOM 187 CG TYR A 14 2.841 3.871 -9.797 1.00 1.01 C ATOM 188 CD1 TYR A 14 3.112 5.197 -9.569 1.00 1.24 C ATOM 189 CD2 TYR A 14 3.869 2.964 -9.875 1.00 1.94 C ATOM 190 CE1 TYR A 14 4.403 5.619 -9.411 1.00 1.50 C ATOM 191 CE2 TYR A 14 5.170 3.393 -9.717 1.00 1.63 C ATOM 192 CZ TYR A 14 5.433 4.725 -9.481 1.00 0.82 C ATOM 193 OH TYR A 14 6.703 5.194 -9.274 1.00 0.96 O ATOM 0 H TYR A 14 2.104 4.911 -7.963 1.00 1.03 H new ATOM 0 HA TYR A 14 -0.370 3.856 -8.676 1.00 1.11 H new ATOM 0 HB2 TYR A 14 1.343 2.450 -10.351 1.00 1.26 H new ATOM 0 HB3 TYR A 14 0.883 4.120 -10.618 1.00 1.26 H new ATOM 0 HD1 TYR A 14 2.303 5.910 -9.514 1.00 1.24 H new ATOM 0 HD2 TYR A 14 3.660 1.921 -10.059 1.00 1.94 H new ATOM 0 HE1 TYR A 14 4.609 6.664 -9.230 1.00 1.50 H new ATOM 0 HE2 TYR A 14 5.983 2.685 -9.778 1.00 1.63 H new ATOM 0 HH TYR A 14 6.884 5.236 -8.312 1.00 0.96 H new ATOM 203 N GLN A 15 1.297 1.686 -6.970 1.00 0.46 N ATOM 204 CA GLN A 15 1.129 0.288 -6.450 1.00 0.53 C ATOM 205 C GLN A 15 0.258 0.185 -5.202 1.00 0.39 C ATOM 206 O GLN A 15 -0.288 -0.854 -4.888 1.00 0.56 O ATOM 207 CB GLN A 15 2.538 -0.261 -6.250 1.00 0.67 C ATOM 208 CG GLN A 15 3.099 -0.523 -7.682 1.00 0.74 C ATOM 209 CD GLN A 15 4.588 -0.743 -7.670 1.00 2.00 C ATOM 210 OE1 GLN A 15 5.363 0.182 -7.684 1.00 2.57 O ATOM 211 NE2 GLN A 15 5.058 -1.931 -7.634 1.00 2.92 N ATOM 0 H GLN A 15 2.004 2.265 -6.517 1.00 0.46 H new ATOM 0 HA GLN A 15 0.574 -0.314 -7.170 1.00 0.53 H new ATOM 0 HB2 GLN A 15 3.162 0.451 -5.710 1.00 0.67 H new ATOM 0 HB3 GLN A 15 2.520 -1.179 -5.663 1.00 0.67 H new ATOM 0 HG2 GLN A 15 2.607 -1.396 -8.111 1.00 0.74 H new ATOM 0 HG3 GLN A 15 2.862 0.325 -8.325 1.00 0.74 H new ATOM 0 HE21 GLN A 15 4.424 -2.730 -7.621 1.00 2.92 H new ATOM 0 HE22 GLN A 15 6.067 -2.080 -7.618 1.00 2.92 H new ATOM 220 N LEU A 16 0.146 1.273 -4.516 1.00 0.22 N ATOM 221 CA LEU A 16 -0.688 1.325 -3.301 1.00 0.21 C ATOM 222 C LEU A 16 -2.126 1.602 -3.806 1.00 0.38 C ATOM 223 O LEU A 16 -3.075 1.043 -3.291 1.00 0.35 O ATOM 224 CB LEU A 16 -0.116 2.451 -2.342 1.00 0.14 C ATOM 225 CG LEU A 16 1.147 1.837 -1.653 1.00 0.24 C ATOM 226 CD1 LEU A 16 1.887 2.889 -0.857 1.00 0.93 C ATOM 227 CD2 LEU A 16 0.746 0.765 -0.600 1.00 1.01 C ATOM 0 H LEU A 16 0.609 2.151 -4.752 1.00 0.22 H new ATOM 0 HA LEU A 16 -0.686 0.406 -2.714 1.00 0.21 H new ATOM 0 HB2 LEU A 16 0.145 3.347 -2.906 1.00 0.14 H new ATOM 0 HB3 LEU A 16 -0.859 2.746 -1.601 1.00 0.14 H new ATOM 0 HG LEU A 16 1.753 1.417 -2.456 1.00 0.24 H new ATOM 0 HD11 LEU A 16 2.762 2.441 -0.386 1.00 0.93 H new ATOM 0 HD12 LEU A 16 2.205 3.692 -1.522 1.00 0.93 H new ATOM 0 HD13 LEU A 16 1.229 3.294 -0.088 1.00 0.93 H new ATOM 0 HD21 LEU A 16 1.644 0.356 -0.137 1.00 1.01 H new ATOM 0 HD22 LEU A 16 0.120 1.223 0.166 1.00 1.01 H new ATOM 0 HD23 LEU A 16 0.192 -0.036 -1.089 1.00 1.01 H new ATOM 239 N GLU A 17 -2.263 2.422 -4.821 1.00 0.58 N ATOM 240 CA GLU A 17 -3.650 2.733 -5.358 1.00 0.73 C ATOM 241 C GLU A 17 -4.307 1.403 -5.798 1.00 0.71 C ATOM 242 O GLU A 17 -5.470 1.118 -5.586 1.00 0.80 O ATOM 243 CB GLU A 17 -3.531 3.722 -6.543 1.00 0.89 C ATOM 244 CG GLU A 17 -2.696 3.139 -7.708 1.00 1.76 C ATOM 245 CD GLU A 17 -2.632 4.096 -8.898 1.00 2.16 C ATOM 246 OE1 GLU A 17 -2.236 5.224 -8.674 1.00 1.86 O ATOM 247 OE2 GLU A 17 -2.975 3.618 -9.959 1.00 3.06 O ATOM 0 H GLU A 17 -1.494 2.889 -5.302 1.00 0.58 H new ATOM 0 HA GLU A 17 -4.271 3.200 -4.593 1.00 0.73 H new ATOM 0 HB2 GLU A 17 -4.528 3.976 -6.904 1.00 0.89 H new ATOM 0 HB3 GLU A 17 -3.072 4.648 -6.197 1.00 0.89 H new ATOM 0 HG2 GLU A 17 -1.686 2.925 -7.359 1.00 1.76 H new ATOM 0 HG3 GLU A 17 -3.130 2.191 -8.027 1.00 1.76 H new ATOM 254 N ASN A 18 -3.496 0.594 -6.415 1.00 0.69 N ATOM 255 CA ASN A 18 -3.902 -0.765 -6.919 1.00 0.73 C ATOM 256 C ASN A 18 -4.857 -1.493 -5.902 1.00 0.47 C ATOM 257 O ASN A 18 -5.704 -2.269 -6.296 1.00 0.50 O ATOM 258 CB ASN A 18 -2.547 -1.490 -7.176 1.00 0.84 C ATOM 259 CG ASN A 18 -2.666 -2.925 -7.638 1.00 1.32 C ATOM 260 OD1 ASN A 18 -1.690 -3.630 -7.768 1.00 1.62 O ATOM 261 ND2 ASN A 18 -3.801 -3.459 -7.906 1.00 1.59 N ATOM 0 H ASN A 18 -2.520 0.823 -6.603 1.00 0.69 H new ATOM 0 HA ASN A 18 -4.497 -0.737 -7.832 1.00 0.73 H new ATOM 0 HB2 ASN A 18 -1.988 -0.928 -7.925 1.00 0.84 H new ATOM 0 HB3 ASN A 18 -1.960 -1.468 -6.258 1.00 0.84 H new ATOM 0 HD21 ASN A 18 -3.848 -4.431 -8.211 1.00 1.59 H new ATOM 0 HD22 ASN A 18 -4.657 -2.912 -7.814 1.00 1.59 H new ATOM 268 N TYR A 19 -4.674 -1.211 -4.636 1.00 0.29 N ATOM 269 CA TYR A 19 -5.503 -1.815 -3.521 1.00 0.35 C ATOM 270 C TYR A 19 -6.271 -0.711 -2.727 1.00 0.48 C ATOM 271 O TYR A 19 -7.065 -0.963 -1.846 1.00 0.37 O ATOM 272 CB TYR A 19 -4.525 -2.606 -2.601 1.00 0.47 C ATOM 273 CG TYR A 19 -3.686 -3.489 -3.514 1.00 1.06 C ATOM 274 CD1 TYR A 19 -4.110 -4.747 -3.849 1.00 2.39 C ATOM 275 CD2 TYR A 19 -2.501 -3.012 -4.025 1.00 0.95 C ATOM 276 CE1 TYR A 19 -3.348 -5.525 -4.696 1.00 3.10 C ATOM 277 CE2 TYR A 19 -1.747 -3.791 -4.866 1.00 1.68 C ATOM 278 CZ TYR A 19 -2.168 -5.049 -5.204 1.00 2.64 C ATOM 279 OH TYR A 19 -1.417 -5.813 -6.063 1.00 3.44 O ATOM 0 H TYR A 19 -3.958 -0.563 -4.308 1.00 0.29 H new ATOM 0 HA TYR A 19 -6.265 -2.482 -3.926 1.00 0.35 H new ATOM 0 HB2 TYR A 19 -3.892 -1.925 -2.032 1.00 0.47 H new ATOM 0 HB3 TYR A 19 -5.075 -3.208 -1.878 1.00 0.47 H new ATOM 0 HD1 TYR A 19 -5.038 -5.129 -3.451 1.00 2.39 H new ATOM 0 HD2 TYR A 19 -2.163 -2.020 -3.763 1.00 0.95 H new ATOM 0 HE1 TYR A 19 -3.684 -6.517 -4.961 1.00 3.10 H new ATOM 0 HE2 TYR A 19 -0.818 -3.410 -5.263 1.00 1.68 H new ATOM 0 HH TYR A 19 -1.383 -5.380 -6.941 1.00 3.44 H new ATOM 289 N CYS A 20 -5.974 0.496 -3.084 1.00 0.91 N ATOM 290 CA CYS A 20 -6.523 1.766 -2.530 1.00 1.20 C ATOM 291 C CYS A 20 -7.157 2.659 -3.651 1.00 1.60 C ATOM 292 O CYS A 20 -6.468 3.245 -4.454 1.00 2.45 O ATOM 293 CB CYS A 20 -5.338 2.369 -1.854 1.00 0.91 C ATOM 294 SG CYS A 20 -5.715 3.847 -0.895 1.00 1.02 S ATOM 0 H CYS A 20 -5.294 0.672 -3.823 1.00 0.91 H new ATOM 0 HA CYS A 20 -7.353 1.633 -1.836 1.00 1.20 H new ATOM 0 HB2 CYS A 20 -4.891 1.625 -1.195 1.00 0.91 H new ATOM 0 HB3 CYS A 20 -4.590 2.618 -2.607 1.00 0.91 H new ATOM 300 N ASN A 21 -8.449 2.745 -3.721 1.00 1.34 N ATOM 301 CA ASN A 21 -9.082 3.609 -4.800 1.00 1.66 C ATOM 302 C ASN A 21 -10.220 4.589 -4.379 1.00 1.90 C ATOM 303 O ASN A 21 -11.344 4.433 -4.832 1.00 2.38 O ATOM 304 CB ASN A 21 -9.540 2.592 -5.898 1.00 1.76 C ATOM 305 CG ASN A 21 -10.415 1.523 -5.292 1.00 1.72 C ATOM 306 OD1 ASN A 21 -11.616 1.629 -5.181 1.00 2.49 O ATOM 307 ND2 ASN A 21 -9.855 0.452 -4.865 1.00 1.49 N ATOM 0 H ASN A 21 -9.103 2.271 -3.098 1.00 1.34 H new ATOM 0 HA ASN A 21 -8.340 4.331 -5.141 1.00 1.66 H new ATOM 0 HB2 ASN A 21 -10.086 3.116 -6.683 1.00 1.76 H new ATOM 0 HB3 ASN A 21 -8.668 2.135 -6.366 1.00 1.76 H new ATOM 0 HD21 ASN A 21 -10.420 -0.286 -4.444 1.00 1.49 H new ATOM 0 HD22 ASN A 21 -8.845 0.337 -4.946 1.00 1.49 H new ATOM 315 N PHE B 1 5.457 7.594 -5.010 1.00 2.34 N ATOM 316 CA PHE B 1 5.432 7.491 -3.510 1.00 2.27 C ATOM 317 C PHE B 1 6.834 7.254 -2.844 1.00 1.63 C ATOM 318 O PHE B 1 7.862 7.335 -3.483 1.00 1.14 O ATOM 319 CB PHE B 1 4.393 6.363 -3.231 1.00 3.03 C ATOM 320 CG PHE B 1 4.220 6.112 -1.738 1.00 4.17 C ATOM 321 CD1 PHE B 1 3.562 7.020 -0.937 1.00 4.55 C ATOM 322 CD2 PHE B 1 4.745 4.973 -1.173 1.00 5.17 C ATOM 323 CE1 PHE B 1 3.433 6.793 0.418 1.00 5.78 C ATOM 324 CE2 PHE B 1 4.617 4.744 0.175 1.00 6.46 C ATOM 325 CZ PHE B 1 3.962 5.651 0.976 1.00 6.72 C ATOM 0 H1 PHE B 1 4.611 8.103 -5.337 1.00 2.34 H new ATOM 0 H2 PHE B 1 6.309 8.110 -5.308 1.00 2.34 H new ATOM 0 H3 PHE B 1 5.468 6.640 -5.423 1.00 2.34 H new ATOM 0 HA PHE B 1 5.147 8.436 -3.048 1.00 2.27 H new ATOM 0 HB2 PHE B 1 3.433 6.637 -3.668 1.00 3.03 H new ATOM 0 HB3 PHE B 1 4.714 5.443 -3.720 1.00 3.03 H new ATOM 0 HD1 PHE B 1 3.144 7.916 -1.373 1.00 4.55 H new ATOM 0 HD2 PHE B 1 5.261 4.255 -1.793 1.00 5.17 H new ATOM 0 HE1 PHE B 1 2.918 7.510 1.040 1.00 5.78 H new ATOM 0 HE2 PHE B 1 5.033 3.847 0.609 1.00 6.46 H new ATOM 0 HZ PHE B 1 3.863 5.468 2.036 1.00 6.72 H new ATOM 335 N VAL B 2 6.861 6.965 -1.571 1.00 2.54 N ATOM 336 CA VAL B 2 8.115 6.714 -0.780 1.00 2.54 C ATOM 337 C VAL B 2 8.854 5.364 -1.071 1.00 1.29 C ATOM 338 O VAL B 2 9.184 4.571 -0.211 1.00 1.78 O ATOM 339 CB VAL B 2 7.722 6.792 0.705 1.00 4.18 C ATOM 340 CG1 VAL B 2 8.963 6.855 1.622 1.00 4.52 C ATOM 341 CG2 VAL B 2 6.881 8.045 1.016 1.00 5.20 C ATOM 0 H VAL B 2 6.013 6.887 -1.010 1.00 2.54 H new ATOM 0 HA VAL B 2 8.841 7.471 -1.078 1.00 2.54 H new ATOM 0 HB VAL B 2 7.144 5.888 0.896 1.00 4.18 H new ATOM 0 HG11 VAL B 2 8.644 6.909 2.663 1.00 4.52 H new ATOM 0 HG12 VAL B 2 9.570 5.962 1.475 1.00 4.52 H new ATOM 0 HG13 VAL B 2 9.552 7.739 1.377 1.00 4.52 H new ATOM 0 HG21 VAL B 2 6.626 8.058 2.076 1.00 5.20 H new ATOM 0 HG22 VAL B 2 7.454 8.939 0.769 1.00 5.20 H new ATOM 0 HG23 VAL B 2 5.966 8.026 0.423 1.00 5.20 H new ATOM 351 N ASN B 3 9.074 5.156 -2.326 1.00 0.67 N ATOM 352 CA ASN B 3 9.771 3.950 -2.897 1.00 1.44 C ATOM 353 C ASN B 3 10.994 3.342 -2.130 1.00 1.64 C ATOM 354 O ASN B 3 12.131 3.412 -2.554 1.00 2.76 O ATOM 355 CB ASN B 3 10.136 4.367 -4.335 1.00 2.93 C ATOM 356 CG ASN B 3 8.867 4.365 -5.142 1.00 3.29 C ATOM 357 OD1 ASN B 3 8.419 3.350 -5.611 1.00 3.92 O ATOM 358 ND2 ASN B 3 8.210 5.446 -5.347 1.00 3.25 N ATOM 0 H ASN B 3 8.781 5.818 -3.045 1.00 0.67 H new ATOM 0 HA ASN B 3 9.086 3.106 -2.818 1.00 1.44 H new ATOM 0 HB2 ASN B 3 10.594 5.356 -4.343 1.00 2.93 H new ATOM 0 HB3 ASN B 3 10.863 3.676 -4.762 1.00 2.93 H new ATOM 0 HD21 ASN B 3 7.346 5.423 -5.888 1.00 3.25 H new ATOM 0 HD22 ASN B 3 8.551 6.330 -4.969 1.00 3.25 H new ATOM 365 N GLN B 4 10.707 2.763 -1.008 1.00 1.07 N ATOM 366 CA GLN B 4 11.678 2.110 -0.098 1.00 1.98 C ATOM 367 C GLN B 4 10.892 0.857 0.425 1.00 1.60 C ATOM 368 O GLN B 4 9.841 0.533 -0.084 1.00 1.36 O ATOM 369 CB GLN B 4 12.054 3.264 0.930 1.00 2.53 C ATOM 370 CG GLN B 4 11.887 2.897 2.438 1.00 3.49 C ATOM 371 CD GLN B 4 10.460 2.531 2.783 1.00 4.10 C ATOM 372 OE1 GLN B 4 9.500 2.758 1.967 1.00 5.07 O flip ATOM 373 NE2 GLN B 4 10.181 2.016 3.832 1.00 4.00 N flip ATOM 0 H GLN B 4 9.750 2.714 -0.657 1.00 1.07 H new ATOM 0 HA GLN B 4 12.628 1.731 -0.476 1.00 1.98 H new ATOM 0 HB2 GLN B 4 13.089 3.558 0.757 1.00 2.53 H new ATOM 0 HB3 GLN B 4 11.435 4.135 0.715 1.00 2.53 H new ATOM 0 HG2 GLN B 4 12.543 2.062 2.682 1.00 3.49 H new ATOM 0 HG3 GLN B 4 12.203 3.740 3.052 1.00 3.49 H new ATOM 0 HE21 GLN B 4 10.914 1.816 4.513 1.00 4.00 H new ATOM 0 HE22 GLN B 4 9.211 1.778 4.042 1.00 4.00 H new ATOM 382 N HIS B 5 11.376 0.194 1.417 1.00 1.60 N ATOM 383 CA HIS B 5 10.683 -1.031 1.977 1.00 1.24 C ATOM 384 C HIS B 5 9.698 -0.762 3.160 1.00 0.93 C ATOM 385 O HIS B 5 10.027 -0.948 4.317 1.00 0.72 O ATOM 386 CB HIS B 5 11.810 -2.005 2.403 1.00 1.34 C ATOM 387 CG HIS B 5 12.733 -2.264 1.227 1.00 1.49 C ATOM 388 ND1 HIS B 5 12.350 -2.760 0.109 1.00 1.19 N ATOM 389 CD2 HIS B 5 14.085 -2.055 1.064 1.00 2.00 C ATOM 390 CE1 HIS B 5 13.360 -2.861 -0.698 1.00 1.40 C ATOM 391 NE2 HIS B 5 14.464 -2.432 -0.141 1.00 1.92 N ATOM 0 H HIS B 5 12.245 0.438 1.892 1.00 1.60 H new ATOM 0 HA HIS B 5 10.035 -1.442 1.203 1.00 1.24 H new ATOM 0 HB2 HIS B 5 12.374 -1.582 3.234 1.00 1.34 H new ATOM 0 HB3 HIS B 5 11.380 -2.943 2.754 1.00 1.34 H new ATOM 0 HD1 HIS B 5 11.393 -3.034 -0.113 1.00 1.19 H new ATOM 0 HD2 HIS B 5 14.741 -1.641 1.816 1.00 2.00 H new ATOM 0 HE1 HIS B 5 13.298 -3.250 -1.704 1.00 1.40 H new ATOM 399 N LEU B 6 8.502 -0.344 2.842 1.00 1.03 N ATOM 400 CA LEU B 6 7.485 -0.054 3.918 1.00 0.89 C ATOM 401 C LEU B 6 6.531 -1.251 4.236 1.00 0.79 C ATOM 402 O LEU B 6 5.887 -1.825 3.379 1.00 0.73 O ATOM 403 CB LEU B 6 6.656 1.197 3.472 1.00 0.97 C ATOM 404 CG LEU B 6 6.018 1.007 2.073 1.00 1.49 C ATOM 405 CD1 LEU B 6 4.685 1.739 2.085 1.00 1.69 C ATOM 406 CD2 LEU B 6 6.861 1.677 0.978 1.00 2.09 C ATOM 0 H LEU B 6 8.177 -0.188 1.888 1.00 1.03 H new ATOM 0 HA LEU B 6 8.028 0.131 4.845 1.00 0.89 H new ATOM 0 HB2 LEU B 6 5.872 1.391 4.204 1.00 0.97 H new ATOM 0 HB3 LEU B 6 7.303 2.074 3.458 1.00 0.97 H new ATOM 0 HG LEU B 6 5.932 -0.060 1.870 1.00 1.49 H new ATOM 0 HD11 LEU B 6 4.201 1.630 1.114 1.00 1.69 H new ATOM 0 HD12 LEU B 6 4.045 1.316 2.859 1.00 1.69 H new ATOM 0 HD13 LEU B 6 4.852 2.796 2.290 1.00 1.69 H new ATOM 0 HD21 LEU B 6 6.386 1.525 0.009 1.00 2.09 H new ATOM 0 HD22 LEU B 6 6.938 2.745 1.181 1.00 2.09 H new ATOM 0 HD23 LEU B 6 7.858 1.237 0.966 1.00 2.09 H new ATOM 418 N CYS B 7 6.445 -1.605 5.494 1.00 0.82 N ATOM 419 CA CYS B 7 5.557 -2.754 5.895 1.00 0.80 C ATOM 420 C CYS B 7 4.269 -2.460 6.717 1.00 0.93 C ATOM 421 O CYS B 7 3.974 -1.340 7.077 1.00 1.82 O ATOM 422 CB CYS B 7 6.492 -3.748 6.631 1.00 0.81 C ATOM 423 SG CYS B 7 5.818 -5.363 7.098 1.00 1.10 S ATOM 0 H CYS B 7 6.945 -1.155 6.261 1.00 0.82 H new ATOM 0 HA CYS B 7 5.105 -3.139 4.981 1.00 0.80 H new ATOM 0 HB2 CYS B 7 7.362 -3.920 5.997 1.00 0.81 H new ATOM 0 HB3 CYS B 7 6.850 -3.261 7.538 1.00 0.81 H new ATOM 429 N GLY B 8 3.561 -3.531 6.979 1.00 0.42 N ATOM 430 CA GLY B 8 2.256 -3.574 7.743 1.00 0.48 C ATOM 431 C GLY B 8 1.590 -2.243 8.009 1.00 0.48 C ATOM 432 O GLY B 8 0.940 -1.681 7.156 1.00 0.54 O ATOM 0 H GLY B 8 3.858 -4.456 6.669 1.00 0.42 H new ATOM 0 HA2 GLY B 8 1.557 -4.202 7.190 1.00 0.48 H new ATOM 0 HA3 GLY B 8 2.436 -4.064 8.700 1.00 0.48 H new ATOM 436 N ASP B 9 1.782 -1.777 9.186 1.00 0.44 N ATOM 437 CA ASP B 9 1.205 -0.475 9.640 1.00 0.47 C ATOM 438 C ASP B 9 1.522 0.667 8.620 1.00 0.54 C ATOM 439 O ASP B 9 0.669 1.304 8.032 1.00 0.59 O ATOM 440 CB ASP B 9 1.827 -0.300 11.043 1.00 0.46 C ATOM 441 CG ASP B 9 1.581 -1.564 11.832 1.00 1.41 C ATOM 442 OD1 ASP B 9 0.505 -1.647 12.382 1.00 2.56 O ATOM 443 OD2 ASP B 9 2.508 -2.353 11.795 1.00 1.57 O ATOM 0 H ASP B 9 2.338 -2.254 9.896 1.00 0.44 H new ATOM 0 HA ASP B 9 0.117 -0.445 9.692 1.00 0.47 H new ATOM 0 HB2 ASP B 9 2.896 -0.105 10.963 1.00 0.46 H new ATOM 0 HB3 ASP B 9 1.384 0.557 11.551 1.00 0.46 H new ATOM 448 N HIS B 10 2.794 0.841 8.430 1.00 0.54 N ATOM 449 CA HIS B 10 3.343 1.883 7.495 1.00 0.58 C ATOM 450 C HIS B 10 2.937 1.685 6.003 1.00 0.64 C ATOM 451 O HIS B 10 3.273 2.430 5.105 1.00 0.86 O ATOM 452 CB HIS B 10 4.847 1.830 7.741 1.00 0.50 C ATOM 453 CG HIS B 10 5.581 2.929 6.980 1.00 1.03 C ATOM 454 ND1 HIS B 10 5.187 4.150 6.903 1.00 1.58 N ATOM 455 CD2 HIS B 10 6.755 2.909 6.254 1.00 1.44 C ATOM 456 CE1 HIS B 10 6.025 4.843 6.195 1.00 1.90 C ATOM 457 NE2 HIS B 10 7.018 4.105 5.770 1.00 1.80 N ATOM 0 H HIS B 10 3.512 0.287 8.898 1.00 0.54 H new ATOM 0 HA HIS B 10 2.926 2.870 7.696 1.00 0.58 H new ATOM 0 HB2 HIS B 10 5.045 1.931 8.808 1.00 0.50 H new ATOM 0 HB3 HIS B 10 5.232 0.857 7.436 1.00 0.50 H new ATOM 0 HD1 HIS B 10 4.340 4.520 7.335 1.00 1.58 H new ATOM 0 HD2 HIS B 10 7.371 2.035 6.104 1.00 1.44 H new ATOM 0 HE1 HIS B 10 5.916 5.896 5.983 1.00 1.90 H new ATOM 465 N LEU B 11 2.202 0.637 5.781 1.00 0.57 N ATOM 466 CA LEU B 11 1.698 0.276 4.423 1.00 0.59 C ATOM 467 C LEU B 11 0.175 0.524 4.485 1.00 0.68 C ATOM 468 O LEU B 11 -0.417 1.176 3.652 1.00 0.79 O ATOM 469 CB LEU B 11 2.129 -1.189 4.215 1.00 0.53 C ATOM 470 CG LEU B 11 1.678 -1.724 2.857 1.00 0.71 C ATOM 471 CD1 LEU B 11 2.519 -2.937 2.548 1.00 1.86 C ATOM 472 CD2 LEU B 11 0.251 -2.231 2.971 1.00 1.54 C ATOM 0 H LEU B 11 1.916 -0.013 6.513 1.00 0.57 H new ATOM 0 HA LEU B 11 2.081 0.846 3.576 1.00 0.59 H new ATOM 0 HB2 LEU B 11 3.214 -1.264 4.293 1.00 0.53 H new ATOM 0 HB3 LEU B 11 1.709 -1.808 5.008 1.00 0.53 H new ATOM 0 HG LEU B 11 1.764 -0.941 2.103 1.00 0.71 H new ATOM 0 HD11 LEU B 11 2.224 -3.348 1.582 1.00 1.86 H new ATOM 0 HD12 LEU B 11 3.571 -2.652 2.516 1.00 1.86 H new ATOM 0 HD13 LEU B 11 2.371 -3.689 3.323 1.00 1.86 H new ATOM 0 HD21 LEU B 11 -0.077 -2.614 2.005 1.00 1.54 H new ATOM 0 HD22 LEU B 11 0.207 -3.029 3.712 1.00 1.54 H new ATOM 0 HD23 LEU B 11 -0.402 -1.414 3.278 1.00 1.54 H new ATOM 484 N VAL B 12 -0.485 0.008 5.474 1.00 0.66 N ATOM 485 CA VAL B 12 -1.960 0.251 5.562 1.00 0.79 C ATOM 486 C VAL B 12 -2.241 1.767 5.665 1.00 0.86 C ATOM 487 O VAL B 12 -3.069 2.303 4.951 1.00 0.96 O ATOM 488 CB VAL B 12 -2.521 -0.482 6.791 1.00 0.88 C ATOM 489 CG1 VAL B 12 -1.781 -0.073 8.050 1.00 0.78 C ATOM 490 CG2 VAL B 12 -3.969 -0.011 6.963 1.00 1.07 C ATOM 0 H VAL B 12 -0.084 -0.563 6.218 1.00 0.66 H new ATOM 0 HA VAL B 12 -2.447 -0.129 4.664 1.00 0.79 H new ATOM 0 HB VAL B 12 -2.427 -1.558 6.645 1.00 0.88 H new ATOM 0 HG11 VAL B 12 -2.197 -0.605 8.906 1.00 0.78 H new ATOM 0 HG12 VAL B 12 -0.724 -0.320 7.947 1.00 0.78 H new ATOM 0 HG13 VAL B 12 -1.889 1.001 8.203 1.00 0.78 H new ATOM 0 HG21 VAL B 12 -4.412 -0.506 7.827 1.00 1.07 H new ATOM 0 HG22 VAL B 12 -3.985 1.068 7.115 1.00 1.07 H new ATOM 0 HG23 VAL B 12 -4.541 -0.260 6.069 1.00 1.07 H new ATOM 500 N GLU B 13 -1.544 2.442 6.541 1.00 0.83 N ATOM 501 CA GLU B 13 -1.773 3.912 6.681 1.00 1.05 C ATOM 502 C GLU B 13 -1.444 4.497 5.303 1.00 0.87 C ATOM 503 O GLU B 13 -2.084 5.416 4.827 1.00 1.09 O ATOM 504 CB GLU B 13 -0.837 4.455 7.793 1.00 1.16 C ATOM 505 CG GLU B 13 0.665 4.501 7.335 1.00 1.57 C ATOM 506 CD GLU B 13 1.619 4.999 8.418 1.00 1.70 C ATOM 507 OE1 GLU B 13 1.196 5.207 9.537 1.00 1.11 O ATOM 508 OE2 GLU B 13 2.756 5.133 8.013 1.00 2.82 O ATOM 0 H GLU B 13 -0.835 2.047 7.158 1.00 0.83 H new ATOM 0 HA GLU B 13 -2.790 4.176 6.970 1.00 1.05 H new ATOM 0 HB2 GLU B 13 -1.159 5.456 8.079 1.00 1.16 H new ATOM 0 HB3 GLU B 13 -0.926 3.826 8.679 1.00 1.16 H new ATOM 0 HG2 GLU B 13 0.972 3.503 7.023 1.00 1.57 H new ATOM 0 HG3 GLU B 13 0.750 5.148 6.462 1.00 1.57 H new ATOM 515 N ALA B 14 -0.444 3.921 4.679 1.00 0.51 N ATOM 516 CA ALA B 14 -0.046 4.410 3.337 1.00 0.43 C ATOM 517 C ALA B 14 -1.311 4.384 2.445 1.00 0.49 C ATOM 518 O ALA B 14 -1.622 5.339 1.766 1.00 0.61 O ATOM 519 CB ALA B 14 1.111 3.495 2.786 1.00 0.49 C ATOM 0 H ALA B 14 0.104 3.142 5.043 1.00 0.51 H new ATOM 0 HA ALA B 14 0.339 5.429 3.360 1.00 0.43 H new ATOM 0 HB1 ALA B 14 1.413 3.845 1.799 1.00 0.49 H new ATOM 0 HB2 ALA B 14 1.964 3.540 3.463 1.00 0.49 H new ATOM 0 HB3 ALA B 14 0.758 2.466 2.714 1.00 0.49 H new ATOM 525 N LEU B 15 -2.005 3.281 2.476 1.00 0.49 N ATOM 526 CA LEU B 15 -3.271 3.138 1.664 1.00 0.60 C ATOM 527 C LEU B 15 -4.256 4.265 2.077 1.00 0.62 C ATOM 528 O LEU B 15 -4.713 5.044 1.264 1.00 0.78 O ATOM 529 CB LEU B 15 -3.911 1.767 1.945 1.00 0.68 C ATOM 530 CG LEU B 15 -2.933 0.645 1.626 1.00 0.91 C ATOM 531 CD1 LEU B 15 -3.565 -0.604 2.213 1.00 1.10 C ATOM 532 CD2 LEU B 15 -2.870 0.478 0.106 1.00 1.65 C ATOM 0 H LEU B 15 -1.757 2.461 3.029 1.00 0.49 H new ATOM 0 HA LEU B 15 -3.042 3.214 0.601 1.00 0.60 H new ATOM 0 HB2 LEU B 15 -4.213 1.708 2.991 1.00 0.68 H new ATOM 0 HB3 LEU B 15 -4.814 1.651 1.346 1.00 0.68 H new ATOM 0 HG LEU B 15 -1.933 0.836 2.016 1.00 0.91 H new ATOM 0 HD11 LEU B 15 -2.919 -1.462 2.025 1.00 1.10 H new ATOM 0 HD12 LEU B 15 -3.694 -0.476 3.288 1.00 1.10 H new ATOM 0 HD13 LEU B 15 -4.537 -0.773 1.749 1.00 1.10 H new ATOM 0 HD21 LEU B 15 -2.173 -0.322 -0.144 1.00 1.65 H new ATOM 0 HD22 LEU B 15 -3.861 0.229 -0.274 1.00 1.65 H new ATOM 0 HD23 LEU B 15 -2.531 1.409 -0.349 1.00 1.65 H new ATOM 544 N TYR B 16 -4.540 4.301 3.352 1.00 0.65 N ATOM 545 CA TYR B 16 -5.475 5.326 3.942 1.00 0.59 C ATOM 546 C TYR B 16 -5.166 6.753 3.414 1.00 0.39 C ATOM 547 O TYR B 16 -6.032 7.558 3.138 1.00 0.38 O ATOM 548 CB TYR B 16 -5.332 5.264 5.489 1.00 0.67 C ATOM 549 CG TYR B 16 -5.862 3.952 6.095 1.00 1.95 C ATOM 550 CD1 TYR B 16 -6.290 2.888 5.323 1.00 3.22 C ATOM 551 CD2 TYR B 16 -5.922 3.832 7.468 1.00 2.29 C ATOM 552 CE1 TYR B 16 -6.765 1.737 5.914 1.00 4.38 C ATOM 553 CE2 TYR B 16 -6.400 2.673 8.051 1.00 3.51 C ATOM 554 CZ TYR B 16 -6.820 1.629 7.277 1.00 4.45 C ATOM 555 OH TYR B 16 -7.299 0.483 7.860 1.00 5.69 O ATOM 0 H TYR B 16 -4.156 3.647 4.034 1.00 0.65 H new ATOM 0 HA TYR B 16 -6.500 5.102 3.646 1.00 0.59 H new ATOM 0 HB2 TYR B 16 -4.282 5.381 5.755 1.00 0.67 H new ATOM 0 HB3 TYR B 16 -5.869 6.104 5.931 1.00 0.67 H new ATOM 0 HD1 TYR B 16 -6.252 2.959 4.246 1.00 3.22 H new ATOM 0 HD2 TYR B 16 -5.593 4.650 8.092 1.00 2.29 H new ATOM 0 HE1 TYR B 16 -7.096 0.915 5.297 1.00 4.38 H new ATOM 0 HE2 TYR B 16 -6.442 2.593 9.127 1.00 3.51 H new ATOM 0 HH TYR B 16 -7.311 -0.240 7.199 1.00 5.69 H new ATOM 565 N LEU B 17 -3.887 6.977 3.323 1.00 0.31 N ATOM 566 CA LEU B 17 -3.288 8.259 2.842 1.00 0.34 C ATOM 567 C LEU B 17 -3.430 8.433 1.302 1.00 0.39 C ATOM 568 O LEU B 17 -3.935 9.445 0.857 1.00 0.51 O ATOM 569 CB LEU B 17 -1.821 8.193 3.339 1.00 0.60 C ATOM 570 CG LEU B 17 -1.026 9.461 3.044 1.00 0.71 C ATOM 571 CD1 LEU B 17 -1.624 10.627 3.827 1.00 0.52 C ATOM 572 CD2 LEU B 17 0.385 9.220 3.574 1.00 1.60 C ATOM 0 H LEU B 17 -3.188 6.279 3.579 1.00 0.31 H new ATOM 0 HA LEU B 17 -3.796 9.141 3.230 1.00 0.34 H new ATOM 0 HB2 LEU B 17 -1.817 8.012 4.414 1.00 0.60 H new ATOM 0 HB3 LEU B 17 -1.324 7.344 2.870 1.00 0.60 H new ATOM 0 HG LEU B 17 -1.038 9.689 1.978 1.00 0.71 H new ATOM 0 HD11 LEU B 17 -1.057 11.534 3.618 1.00 0.52 H new ATOM 0 HD12 LEU B 17 -2.663 10.771 3.529 1.00 0.52 H new ATOM 0 HD13 LEU B 17 -1.580 10.409 4.894 1.00 0.52 H new ATOM 0 HD21 LEU B 17 0.999 10.101 3.388 1.00 1.60 H new ATOM 0 HD22 LEU B 17 0.343 9.027 4.646 1.00 1.60 H new ATOM 0 HD23 LEU B 17 0.822 8.360 3.067 1.00 1.60 H new ATOM 584 N VAL B 18 -2.992 7.478 0.519 1.00 0.45 N ATOM 585 CA VAL B 18 -3.131 7.633 -0.977 1.00 0.65 C ATOM 586 C VAL B 18 -4.643 7.720 -1.394 1.00 0.79 C ATOM 587 O VAL B 18 -4.980 8.584 -2.180 1.00 0.96 O ATOM 588 CB VAL B 18 -2.358 6.435 -1.670 1.00 0.81 C ATOM 589 CG1 VAL B 18 -2.825 5.092 -1.232 1.00 0.63 C ATOM 590 CG2 VAL B 18 -2.541 6.508 -3.198 1.00 2.00 C ATOM 0 H VAL B 18 -2.552 6.613 0.834 1.00 0.45 H new ATOM 0 HA VAL B 18 -2.685 8.569 -1.313 1.00 0.65 H new ATOM 0 HB VAL B 18 -1.315 6.548 -1.375 1.00 0.81 H new ATOM 0 HG11 VAL B 18 -2.252 4.321 -1.747 1.00 0.63 H new ATOM 0 HG12 VAL B 18 -2.684 4.991 -0.156 1.00 0.63 H new ATOM 0 HG13 VAL B 18 -3.882 4.978 -1.471 1.00 0.63 H new ATOM 0 HG21 VAL B 18 -2.007 5.682 -3.668 1.00 2.00 H new ATOM 0 HG22 VAL B 18 -3.601 6.440 -3.441 1.00 2.00 H new ATOM 0 HG23 VAL B 18 -2.144 7.454 -3.567 1.00 2.00 H new ATOM 600 N CYS B 19 -5.518 6.867 -0.900 1.00 0.79 N ATOM 601 CA CYS B 19 -6.988 6.938 -1.278 1.00 1.08 C ATOM 602 C CYS B 19 -7.883 6.985 -0.004 1.00 0.66 C ATOM 603 O CYS B 19 -8.552 6.046 0.411 1.00 0.71 O ATOM 604 CB CYS B 19 -7.269 5.723 -2.136 1.00 1.83 C ATOM 605 SG CYS B 19 -5.752 4.969 -2.754 1.00 3.19 S ATOM 0 H CYS B 19 -5.283 6.119 -0.248 1.00 0.79 H new ATOM 0 HA CYS B 19 -7.218 7.848 -1.833 1.00 1.08 H new ATOM 0 HB2 CYS B 19 -7.828 4.990 -1.555 1.00 1.83 H new ATOM 0 HB3 CYS B 19 -7.900 6.011 -2.977 1.00 1.83 H new ATOM 611 N GLY B 20 -7.868 8.133 0.612 1.00 1.57 N ATOM 612 CA GLY B 20 -8.683 8.341 1.868 1.00 2.28 C ATOM 613 C GLY B 20 -10.194 8.463 1.654 1.00 2.13 C ATOM 614 O GLY B 20 -10.863 9.126 2.418 1.00 2.89 O ATOM 0 H GLY B 20 -7.330 8.945 0.309 1.00 1.57 H new ATOM 0 HA2 GLY B 20 -8.495 7.508 2.546 1.00 2.28 H new ATOM 0 HA3 GLY B 20 -8.329 9.244 2.366 1.00 2.28 H new ATOM 618 N GLU B 21 -10.694 7.826 0.633 1.00 1.27 N ATOM 619 CA GLU B 21 -12.163 7.858 0.318 1.00 1.33 C ATOM 620 C GLU B 21 -12.754 6.408 0.394 1.00 0.99 C ATOM 621 O GLU B 21 -13.937 6.194 0.575 1.00 1.28 O ATOM 622 CB GLU B 21 -12.266 8.572 -1.092 1.00 1.48 C ATOM 623 CG GLU B 21 -11.912 7.735 -2.375 1.00 1.10 C ATOM 624 CD GLU B 21 -10.533 7.089 -2.437 1.00 0.67 C ATOM 625 OE1 GLU B 21 -10.312 6.171 -1.682 1.00 1.21 O ATOM 626 OE2 GLU B 21 -9.752 7.530 -3.245 1.00 1.38 O ATOM 0 H GLU B 21 -10.138 7.269 -0.016 1.00 1.27 H new ATOM 0 HA GLU B 21 -12.768 8.417 1.032 1.00 1.33 H new ATOM 0 HB2 GLU B 21 -13.286 8.940 -1.205 1.00 1.48 H new ATOM 0 HB3 GLU B 21 -11.612 9.444 -1.072 1.00 1.48 H new ATOM 0 HG2 GLU B 21 -12.657 6.946 -2.478 1.00 1.10 H new ATOM 0 HG3 GLU B 21 -12.017 8.388 -3.242 1.00 1.10 H new ATOM 633 N ARG B 22 -11.890 5.439 0.243 1.00 0.49 N ATOM 634 CA ARG B 22 -12.187 3.983 0.291 1.00 0.29 C ATOM 635 C ARG B 22 -11.526 3.278 1.475 1.00 1.07 C ATOM 636 O ARG B 22 -12.052 2.387 2.109 1.00 1.22 O ATOM 637 CB ARG B 22 -11.705 3.270 -1.016 1.00 1.18 C ATOM 638 CG ARG B 22 -12.801 3.212 -2.093 1.00 2.41 C ATOM 639 CD ARG B 22 -13.128 4.634 -2.515 1.00 3.23 C ATOM 640 NE ARG B 22 -14.056 4.641 -3.714 1.00 5.04 N ATOM 641 CZ ARG B 22 -14.487 3.590 -4.258 1.00 6.03 C ATOM 642 NH1 ARG B 22 -13.701 3.006 -5.023 1.00 6.31 N ATOM 643 NH2 ARG B 22 -15.648 3.213 -3.991 1.00 6.93 N ATOM 0 H ARG B 22 -10.902 5.626 0.073 1.00 0.49 H new ATOM 0 HA ARG B 22 -13.269 3.911 0.398 1.00 0.29 H new ATOM 0 HB2 ARG B 22 -10.837 3.795 -1.414 1.00 1.18 H new ATOM 0 HB3 ARG B 22 -11.382 2.257 -0.776 1.00 1.18 H new ATOM 0 HG2 ARG B 22 -12.462 2.630 -2.950 1.00 2.41 H new ATOM 0 HG3 ARG B 22 -13.691 2.717 -1.704 1.00 2.41 H new ATOM 0 HD2 ARG B 22 -13.594 5.166 -1.686 1.00 3.23 H new ATOM 0 HD3 ARG B 22 -12.208 5.166 -2.758 1.00 3.23 H new ATOM 0 HE ARG B 22 -14.345 5.540 -4.099 1.00 5.04 H new ATOM 0 HH11 ARG B 22 -12.766 3.384 -5.179 1.00 6.31 H new ATOM 0 HH12 ARG B 22 -13.990 2.149 -5.495 1.00 6.31 H new ATOM 0 HH21 ARG B 22 -16.224 3.753 -3.345 1.00 6.93 H new ATOM 0 HH22 ARG B 22 -16.020 2.365 -4.419 1.00 6.93 H new ATOM 657 N GLY B 23 -10.332 3.708 1.719 1.00 2.26 N ATOM 658 CA GLY B 23 -9.502 3.138 2.847 1.00 3.39 C ATOM 659 C GLY B 23 -8.577 2.077 2.265 1.00 3.09 C ATOM 660 O GLY B 23 -7.374 2.183 2.355 1.00 4.47 O ATOM 0 H GLY B 23 -9.870 4.444 1.185 1.00 2.26 H new ATOM 0 HA2 GLY B 23 -8.922 3.926 3.329 1.00 3.39 H new ATOM 0 HA3 GLY B 23 -10.146 2.703 3.611 1.00 3.39 H new ATOM 664 N PHE B 24 -9.213 1.097 1.671 1.00 1.38 N ATOM 665 CA PHE B 24 -8.528 -0.084 1.009 1.00 0.95 C ATOM 666 C PHE B 24 -9.344 -1.402 0.815 1.00 0.67 C ATOM 667 O PHE B 24 -10.284 -1.725 1.507 1.00 1.15 O ATOM 668 CB PHE B 24 -7.242 -0.510 1.812 1.00 1.76 C ATOM 669 CG PHE B 24 -7.531 -0.916 3.284 1.00 1.22 C ATOM 670 CD1 PHE B 24 -8.779 -0.847 3.881 1.00 1.21 C ATOM 671 CD2 PHE B 24 -6.485 -1.380 4.048 1.00 2.06 C ATOM 672 CE1 PHE B 24 -8.965 -1.230 5.191 1.00 2.23 C ATOM 673 CE2 PHE B 24 -6.663 -1.765 5.357 1.00 2.56 C ATOM 674 CZ PHE B 24 -7.905 -1.693 5.933 1.00 2.71 C ATOM 0 H PHE B 24 -10.230 1.058 1.610 1.00 1.38 H new ATOM 0 HA PHE B 24 -8.338 0.322 0.015 1.00 0.95 H new ATOM 0 HB2 PHE B 24 -6.765 -1.346 1.301 1.00 1.76 H new ATOM 0 HB3 PHE B 24 -6.530 0.315 1.805 1.00 1.76 H new ATOM 0 HD1 PHE B 24 -9.621 -0.486 3.309 1.00 1.21 H new ATOM 0 HD2 PHE B 24 -5.500 -1.444 3.610 1.00 2.06 H new ATOM 0 HE1 PHE B 24 -9.947 -1.166 5.636 1.00 2.23 H new ATOM 0 HE2 PHE B 24 -5.822 -2.125 5.932 1.00 2.56 H new ATOM 0 HZ PHE B 24 -8.049 -1.997 6.959 1.00 2.71 H new ATOM 684 N PHE B 25 -8.907 -2.120 -0.175 1.00 0.29 N ATOM 685 CA PHE B 25 -9.460 -3.448 -0.610 1.00 0.50 C ATOM 686 C PHE B 25 -8.226 -4.343 -0.312 1.00 0.47 C ATOM 687 O PHE B 25 -7.529 -4.828 -1.184 1.00 0.30 O ATOM 688 CB PHE B 25 -9.784 -3.409 -2.136 1.00 0.52 C ATOM 689 CG PHE B 25 -10.878 -2.409 -2.557 1.00 1.26 C ATOM 690 CD1 PHE B 25 -11.560 -1.594 -1.675 1.00 2.53 C ATOM 691 CD2 PHE B 25 -11.190 -2.325 -3.898 1.00 1.53 C ATOM 692 CE1 PHE B 25 -12.526 -0.718 -2.122 1.00 3.20 C ATOM 693 CE2 PHE B 25 -12.155 -1.452 -4.352 1.00 2.13 C ATOM 694 CZ PHE B 25 -12.824 -0.646 -3.462 1.00 2.76 C ATOM 0 H PHE B 25 -8.122 -1.818 -0.752 1.00 0.29 H new ATOM 0 HA PHE B 25 -10.384 -3.770 -0.129 1.00 0.50 H new ATOM 0 HB2 PHE B 25 -8.869 -3.169 -2.678 1.00 0.52 H new ATOM 0 HB3 PHE B 25 -10.088 -4.407 -2.451 1.00 0.52 H new ATOM 0 HD1 PHE B 25 -11.333 -1.644 -0.620 1.00 2.53 H new ATOM 0 HD2 PHE B 25 -10.669 -2.954 -4.604 1.00 1.53 H new ATOM 0 HE1 PHE B 25 -13.049 -0.087 -1.418 1.00 3.20 H new ATOM 0 HE2 PHE B 25 -12.385 -1.401 -5.406 1.00 2.13 H new ATOM 0 HZ PHE B 25 -13.580 0.040 -3.814 1.00 2.76 H new ATOM 704 N TYR B 26 -7.988 -4.533 0.952 1.00 0.80 N ATOM 705 CA TYR B 26 -6.818 -5.361 1.399 1.00 0.85 C ATOM 706 C TYR B 26 -7.059 -6.892 1.457 1.00 1.10 C ATOM 707 O TYR B 26 -8.080 -7.377 1.897 1.00 1.67 O ATOM 708 CB TYR B 26 -6.438 -4.767 2.772 1.00 1.02 C ATOM 709 CG TYR B 26 -4.987 -5.080 3.137 1.00 0.47 C ATOM 710 CD1 TYR B 26 -4.573 -6.353 3.464 1.00 1.15 C ATOM 711 CD2 TYR B 26 -4.065 -4.058 3.142 1.00 1.21 C ATOM 712 CE1 TYR B 26 -3.250 -6.590 3.791 1.00 1.73 C ATOM 713 CE2 TYR B 26 -2.750 -4.302 3.470 1.00 1.55 C ATOM 714 CZ TYR B 26 -2.342 -5.561 3.794 1.00 1.69 C ATOM 715 OH TYR B 26 -1.027 -5.771 4.122 1.00 2.46 O ATOM 0 H TYR B 26 -8.555 -4.150 1.709 1.00 0.80 H new ATOM 0 HA TYR B 26 -6.015 -5.302 0.665 1.00 0.85 H new ATOM 0 HB2 TYR B 26 -6.585 -3.687 2.755 1.00 1.02 H new ATOM 0 HB3 TYR B 26 -7.101 -5.167 3.539 1.00 1.02 H new ATOM 0 HD1 TYR B 26 -5.283 -7.167 3.465 1.00 1.15 H new ATOM 0 HD2 TYR B 26 -4.376 -3.056 2.886 1.00 1.21 H new ATOM 0 HE1 TYR B 26 -2.930 -7.590 4.045 1.00 1.73 H new ATOM 0 HE2 TYR B 26 -2.038 -3.490 3.470 1.00 1.55 H new ATOM 0 HH TYR B 26 -0.464 -5.127 3.644 1.00 2.46 H new