USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 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: B 3 ASN : amide:sc= -1.42! C(o=-6.5!,f=-19!) USER MOD Set 1.2: B 4 GLN : amide:sc= -5.05! C(o=-6.5!,f=-12!) USER MOD Set 2.1: A 5 GLN : amide:sc= -0.559 K(o=-0.77,f=-1.8) USER MOD Set 2.2: A 18 ASN : amide:sc= -0.83 K(o=-0.77,f=-2.5) USER MOD Set 2.3: A 19 TYR OH : rot 61:sc= 0.621 USER MOD Set 3.1: A 12 SER OG : rot -134:sc= 1.68 USER MOD Set 3.2: A 14 TYR OH : rot 87:sc= 0.0874 USER MOD Single : A 8 THR OG1 : rot 126:sc= 0.735 USER MOD Single : A 9 SER OG : rot -73:sc= 0.678 USER MOD Single : A 15 GLN : amide:sc= -1.41 K(o=-1.4,f=-2.7!) USER MOD Single : A 21 ASN : amide:sc= -0.627 K(o=-0.63,f=-3.5) USER MOD Single : B 1 PHE N :NH3+ 174:sc= 0 (180deg=-0.0266) USER MOD Single : B 5 HIS : no HD1:sc= -2.97! C(o=-3!,f=-9.3!) USER MOD Single : B 10 HIS : no HE2:sc= 0.113 K(o=0.11,f=-3.2!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.195 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -0.173 -5.032 1.946 1.00 3.59 N ATOM 9 CA ILE A 2 0.760 -5.005 0.738 1.00 2.01 C ATOM 10 C ILE A 2 2.176 -5.633 0.845 1.00 1.65 C ATOM 11 O ILE A 2 3.186 -5.084 0.471 1.00 1.47 O ATOM 12 CB ILE A 2 0.834 -3.498 0.314 1.00 1.22 C ATOM 13 CG1 ILE A 2 -0.404 -2.653 0.711 1.00 0.90 C ATOM 14 CG2 ILE A 2 0.949 -3.443 -1.210 1.00 1.38 C ATOM 15 CD1 ILE A 2 -0.125 -2.098 2.139 1.00 1.65 C ATOM 0 HA ILE A 2 0.325 -5.680 0.001 1.00 2.01 H new ATOM 0 HB ILE A 2 1.691 -3.074 0.837 1.00 1.22 H new ATOM 0 HG12 ILE A 2 -0.561 -1.839 0.003 1.00 0.90 H new ATOM 0 HG13 ILE A 2 -1.308 -3.262 0.702 1.00 0.90 H new ATOM 0 HG21 ILE A 2 1.002 -2.404 -1.534 1.00 1.38 H new ATOM 0 HG22 ILE A 2 1.850 -3.968 -1.526 1.00 1.38 H new ATOM 0 HG23 ILE A 2 0.076 -3.918 -1.658 1.00 1.38 H new ATOM 0 HD11 ILE A 2 -0.971 -1.493 2.466 1.00 1.65 H new ATOM 0 HD12 ILE A 2 0.016 -2.928 2.831 1.00 1.65 H new ATOM 0 HD13 ILE A 2 0.775 -1.483 2.121 1.00 1.65 H new ATOM 27 N VAL A 3 2.177 -6.812 1.361 1.00 1.64 N ATOM 28 CA VAL A 3 3.381 -7.672 1.592 1.00 1.50 C ATOM 29 C VAL A 3 4.546 -7.711 0.563 1.00 1.17 C ATOM 30 O VAL A 3 5.236 -6.719 0.373 1.00 0.94 O ATOM 31 CB VAL A 3 2.764 -9.091 1.858 1.00 1.61 C ATOM 32 CG1 VAL A 3 1.841 -9.046 3.092 1.00 1.84 C ATOM 33 CG2 VAL A 3 1.849 -9.502 0.666 1.00 1.25 C ATOM 0 H VAL A 3 1.314 -7.265 1.663 1.00 1.64 H new ATOM 0 HA VAL A 3 3.947 -7.224 2.409 1.00 1.50 H new ATOM 0 HB VAL A 3 3.590 -9.788 1.998 1.00 1.61 H new ATOM 0 HG11 VAL A 3 1.419 -10.036 3.267 1.00 1.84 H new ATOM 0 HG12 VAL A 3 2.416 -8.737 3.965 1.00 1.84 H new ATOM 0 HG13 VAL A 3 1.035 -8.333 2.918 1.00 1.84 H new ATOM 0 HG21 VAL A 3 1.424 -10.487 0.857 1.00 1.25 H new ATOM 0 HG22 VAL A 3 1.045 -8.775 0.557 1.00 1.25 H new ATOM 0 HG23 VAL A 3 2.438 -9.532 -0.251 1.00 1.25 H new ATOM 43 N GLU A 4 4.758 -8.831 -0.066 1.00 1.23 N ATOM 44 CA GLU A 4 5.852 -8.979 -1.081 1.00 0.94 C ATOM 45 C GLU A 4 5.538 -8.213 -2.372 1.00 0.78 C ATOM 46 O GLU A 4 5.163 -8.702 -3.420 1.00 1.99 O ATOM 47 CB GLU A 4 6.032 -10.504 -1.320 1.00 1.59 C ATOM 48 CG GLU A 4 6.697 -11.194 -0.060 1.00 3.15 C ATOM 49 CD GLU A 4 6.016 -10.829 1.246 1.00 3.87 C ATOM 50 OE1 GLU A 4 5.059 -11.509 1.550 1.00 4.00 O ATOM 51 OE2 GLU A 4 6.498 -9.882 1.841 1.00 4.53 O ATOM 0 H GLU A 4 4.207 -9.676 0.081 1.00 1.23 H new ATOM 0 HA GLU A 4 6.783 -8.543 -0.718 1.00 0.94 H new ATOM 0 HB2 GLU A 4 5.064 -10.962 -1.523 1.00 1.59 H new ATOM 0 HB3 GLU A 4 6.653 -10.668 -2.201 1.00 1.59 H new ATOM 0 HG2 GLU A 4 6.668 -12.276 -0.188 1.00 3.15 H new ATOM 0 HG3 GLU A 4 7.747 -10.907 -0.008 1.00 3.15 H new ATOM 58 N GLN A 5 5.733 -6.950 -2.161 1.00 0.96 N ATOM 59 CA GLN A 5 5.543 -5.847 -3.136 1.00 0.61 C ATOM 60 C GLN A 5 5.653 -4.521 -2.408 1.00 0.49 C ATOM 61 O GLN A 5 6.387 -3.709 -2.901 1.00 0.38 O ATOM 62 CB GLN A 5 4.143 -6.019 -3.815 1.00 1.04 C ATOM 63 CG GLN A 5 3.024 -6.274 -2.715 1.00 2.39 C ATOM 64 CD GLN A 5 1.607 -6.214 -3.252 1.00 3.04 C ATOM 65 OE1 GLN A 5 0.650 -6.334 -2.523 1.00 4.55 O ATOM 66 NE2 GLN A 5 1.400 -6.029 -4.502 1.00 2.21 N ATOM 0 H GLN A 5 6.050 -6.607 -1.254 1.00 0.96 H new ATOM 0 HA GLN A 5 6.308 -5.871 -3.912 1.00 0.61 H new ATOM 0 HB2 GLN A 5 3.899 -5.127 -4.392 1.00 1.04 H new ATOM 0 HB3 GLN A 5 4.171 -6.854 -4.515 1.00 1.04 H new ATOM 0 HG2 GLN A 5 3.189 -7.252 -2.263 1.00 2.39 H new ATOM 0 HG3 GLN A 5 3.133 -5.534 -1.922 1.00 2.39 H new ATOM 0 HE21 GLN A 5 2.189 -5.925 -5.140 1.00 2.21 H new ATOM 0 HE22 GLN A 5 0.446 -5.986 -4.860 1.00 2.21 H new ATOM 75 N CYS A 6 5.014 -4.221 -1.311 1.00 0.56 N ATOM 76 CA CYS A 6 5.298 -2.839 -0.762 1.00 0.30 C ATOM 77 C CYS A 6 6.165 -2.912 0.487 1.00 0.31 C ATOM 78 O CYS A 6 6.820 -1.964 0.858 1.00 0.40 O ATOM 79 CB CYS A 6 3.980 -2.189 -0.513 1.00 0.40 C ATOM 80 SG CYS A 6 3.178 -1.620 -2.021 1.00 0.36 S ATOM 0 H CYS A 6 4.358 -4.808 -0.796 1.00 0.56 H new ATOM 0 HA CYS A 6 5.869 -2.242 -1.473 1.00 0.30 H new ATOM 0 HB2 CYS A 6 3.324 -2.895 -0.004 1.00 0.40 H new ATOM 0 HB3 CYS A 6 4.120 -1.342 0.159 1.00 0.40 H new ATOM 86 N CYS A 7 6.165 -4.067 1.073 1.00 0.43 N ATOM 87 CA CYS A 7 6.960 -4.311 2.304 1.00 0.63 C ATOM 88 C CYS A 7 8.233 -5.015 1.788 1.00 0.84 C ATOM 89 O CYS A 7 9.348 -4.658 2.103 1.00 1.73 O ATOM 90 CB CYS A 7 5.995 -5.132 3.164 1.00 0.73 C ATOM 91 SG CYS A 7 6.644 -6.083 4.564 1.00 0.97 S ATOM 0 H CYS A 7 5.635 -4.874 0.745 1.00 0.43 H new ATOM 0 HA CYS A 7 7.304 -3.474 2.912 1.00 0.63 H new ATOM 0 HB2 CYS A 7 5.241 -4.448 3.554 1.00 0.73 H new ATOM 0 HB3 CYS A 7 5.481 -5.830 2.504 1.00 0.73 H new ATOM 97 N THR A 8 8.009 -6.003 0.973 1.00 0.28 N ATOM 98 CA THR A 8 9.145 -6.793 0.368 1.00 0.24 C ATOM 99 C THR A 8 9.097 -6.738 -1.182 1.00 0.50 C ATOM 100 O THR A 8 8.535 -7.604 -1.813 1.00 2.01 O ATOM 101 CB THR A 8 9.060 -8.270 0.846 1.00 0.88 C ATOM 102 OG1 THR A 8 8.744 -8.198 2.222 1.00 1.46 O ATOM 103 CG2 THR A 8 10.430 -8.860 0.987 1.00 1.65 C ATOM 0 H THR A 8 7.079 -6.311 0.689 1.00 0.28 H new ATOM 0 HA THR A 8 10.087 -6.353 0.695 1.00 0.24 H new ATOM 0 HB THR A 8 8.397 -8.810 0.170 1.00 0.88 H new ATOM 0 HG1 THR A 8 7.941 -8.730 2.401 1.00 1.46 H new ATOM 0 HG21 THR A 8 10.348 -9.894 1.322 1.00 1.65 H new ATOM 0 HG22 THR A 8 10.940 -8.830 0.024 1.00 1.65 H new ATOM 0 HG23 THR A 8 11.000 -8.286 1.717 1.00 1.65 H new ATOM 111 N SER A 9 9.676 -5.704 -1.752 1.00 0.60 N ATOM 112 CA SER A 9 9.769 -5.413 -3.271 1.00 0.24 C ATOM 113 C SER A 9 8.926 -4.202 -3.800 1.00 0.57 C ATOM 114 O SER A 9 8.330 -4.209 -4.858 1.00 1.93 O ATOM 115 CB SER A 9 9.347 -6.641 -4.104 1.00 0.37 C ATOM 116 OG SER A 9 9.812 -6.295 -5.406 1.00 0.58 O ATOM 0 H SER A 9 10.131 -4.979 -1.197 1.00 0.60 H new ATOM 0 HA SER A 9 10.821 -5.158 -3.395 1.00 0.24 H new ATOM 0 HB2 SER A 9 9.807 -7.559 -3.738 1.00 0.37 H new ATOM 0 HB3 SER A 9 8.268 -6.795 -4.084 1.00 0.37 H new ATOM 0 HG SER A 9 9.239 -5.595 -5.783 1.00 0.58 H new ATOM 122 N ILE A 10 8.945 -3.217 -2.959 1.00 0.87 N ATOM 123 CA ILE A 10 8.272 -1.855 -3.075 1.00 1.05 C ATOM 124 C ILE A 10 7.503 -1.497 -4.391 1.00 0.57 C ATOM 125 O ILE A 10 7.994 -1.194 -5.463 1.00 0.40 O ATOM 126 CB ILE A 10 9.381 -0.786 -2.721 1.00 1.70 C ATOM 127 CG1 ILE A 10 8.802 0.632 -2.385 1.00 2.82 C ATOM 128 CG2 ILE A 10 10.511 -0.638 -3.740 1.00 0.90 C ATOM 129 CD1 ILE A 10 8.160 1.374 -3.581 1.00 4.06 C ATOM 0 H ILE A 10 9.460 -3.298 -2.083 1.00 0.87 H new ATOM 0 HA ILE A 10 7.433 -1.869 -2.380 1.00 1.05 H new ATOM 0 HB ILE A 10 9.822 -1.218 -1.822 1.00 1.70 H new ATOM 0 HG12 ILE A 10 8.055 0.526 -1.599 1.00 2.82 H new ATOM 0 HG13 ILE A 10 9.604 1.250 -1.981 1.00 2.82 H new ATOM 0 HG21 ILE A 10 11.214 0.121 -3.396 1.00 0.90 H new ATOM 0 HG22 ILE A 10 11.030 -1.590 -3.849 1.00 0.90 H new ATOM 0 HG23 ILE A 10 10.096 -0.339 -4.703 1.00 0.90 H new ATOM 0 HD11 ILE A 10 7.789 2.344 -3.250 1.00 4.06 H new ATOM 0 HD12 ILE A 10 8.906 1.518 -4.363 1.00 4.06 H new ATOM 0 HD13 ILE A 10 7.332 0.783 -3.974 1.00 4.06 H new ATOM 141 N CYS A 11 6.220 -1.546 -4.178 1.00 0.89 N ATOM 142 CA CYS A 11 5.137 -1.282 -5.155 1.00 0.96 C ATOM 143 C CYS A 11 4.670 0.186 -5.012 1.00 1.08 C ATOM 144 O CYS A 11 4.059 0.576 -4.043 1.00 1.44 O ATOM 145 CB CYS A 11 4.002 -2.302 -4.834 1.00 1.09 C ATOM 146 SG CYS A 11 2.575 -1.767 -3.861 1.00 1.29 S ATOM 0 H CYS A 11 5.849 -1.787 -3.259 1.00 0.89 H new ATOM 0 HA CYS A 11 5.460 -1.408 -6.188 1.00 0.96 H new ATOM 0 HB2 CYS A 11 3.626 -2.682 -5.784 1.00 1.09 H new ATOM 0 HB3 CYS A 11 4.457 -3.144 -4.312 1.00 1.09 H new ATOM 152 N SER A 12 5.011 0.947 -6.000 1.00 1.07 N ATOM 153 CA SER A 12 4.666 2.429 -6.098 1.00 1.28 C ATOM 154 C SER A 12 3.273 2.929 -5.679 1.00 1.21 C ATOM 155 O SER A 12 2.405 2.167 -5.332 1.00 1.56 O ATOM 156 CB SER A 12 4.926 2.869 -7.527 1.00 2.00 C ATOM 157 OG SER A 12 4.966 4.297 -7.452 1.00 1.74 O ATOM 0 H SER A 12 5.545 0.605 -6.799 1.00 1.07 H new ATOM 0 HA SER A 12 5.305 2.878 -5.337 1.00 1.28 H new ATOM 0 HB2 SER A 12 5.865 2.463 -7.904 1.00 2.00 H new ATOM 0 HB3 SER A 12 4.138 2.527 -8.199 1.00 2.00 H new ATOM 0 HG SER A 12 4.435 4.678 -8.183 1.00 1.74 H new ATOM 163 N LEU A 13 3.060 4.215 -5.719 1.00 1.11 N ATOM 164 CA LEU A 13 1.734 4.826 -5.332 1.00 0.99 C ATOM 165 C LEU A 13 0.621 4.182 -6.149 1.00 0.98 C ATOM 166 O LEU A 13 -0.381 3.731 -5.623 1.00 0.85 O ATOM 167 CB LEU A 13 1.868 6.351 -5.585 1.00 1.04 C ATOM 168 CG LEU A 13 0.515 7.072 -5.451 1.00 1.33 C ATOM 169 CD1 LEU A 13 0.003 6.954 -4.021 1.00 1.22 C ATOM 170 CD2 LEU A 13 0.744 8.548 -5.740 1.00 1.46 C ATOM 0 H LEU A 13 3.762 4.895 -6.010 1.00 1.11 H new ATOM 0 HA LEU A 13 1.478 4.656 -4.286 1.00 0.99 H new ATOM 0 HB2 LEU A 13 2.579 6.776 -4.876 1.00 1.04 H new ATOM 0 HB3 LEU A 13 2.273 6.520 -6.583 1.00 1.04 H new ATOM 0 HG LEU A 13 -0.206 6.631 -6.139 1.00 1.33 H new ATOM 0 HD11 LEU A 13 -0.955 7.467 -3.934 1.00 1.22 H new ATOM 0 HD12 LEU A 13 -0.124 5.902 -3.766 1.00 1.22 H new ATOM 0 HD13 LEU A 13 0.721 7.409 -3.339 1.00 1.22 H new ATOM 0 HD21 LEU A 13 -0.200 9.087 -5.653 1.00 1.46 H new ATOM 0 HD22 LEU A 13 1.460 8.952 -5.024 1.00 1.46 H new ATOM 0 HD23 LEU A 13 1.136 8.664 -6.750 1.00 1.46 H new ATOM 182 N TYR A 14 0.851 4.147 -7.431 1.00 1.15 N ATOM 183 CA TYR A 14 -0.174 3.528 -8.333 1.00 1.20 C ATOM 184 C TYR A 14 -0.292 2.056 -7.944 1.00 1.01 C ATOM 185 O TYR A 14 -1.235 1.418 -8.347 1.00 1.08 O ATOM 186 CB TYR A 14 0.235 3.681 -9.840 1.00 1.47 C ATOM 187 CG TYR A 14 1.708 4.022 -9.977 1.00 1.45 C ATOM 188 CD1 TYR A 14 2.139 5.308 -9.748 1.00 1.70 C ATOM 189 CD2 TYR A 14 2.615 3.050 -10.295 1.00 1.88 C ATOM 190 CE1 TYR A 14 3.478 5.607 -9.835 1.00 1.85 C ATOM 191 CE2 TYR A 14 3.953 3.353 -10.383 1.00 1.85 C ATOM 192 CZ TYR A 14 4.382 4.631 -10.150 1.00 1.59 C ATOM 193 OH TYR A 14 5.718 4.937 -10.194 1.00 1.71 O ATOM 0 H TYR A 14 1.685 4.511 -7.892 1.00 1.15 H new ATOM 0 HA TYR A 14 -1.134 4.030 -8.218 1.00 1.20 H new ATOM 0 HB2 TYR A 14 0.022 2.754 -10.373 1.00 1.47 H new ATOM 0 HB3 TYR A 14 -0.367 4.462 -10.305 1.00 1.47 H new ATOM 0 HD1 TYR A 14 1.427 6.081 -9.500 1.00 1.70 H new ATOM 0 HD2 TYR A 14 2.279 2.040 -10.478 1.00 1.88 H new ATOM 0 HE1 TYR A 14 3.817 6.616 -9.654 1.00 1.85 H new ATOM 0 HE2 TYR A 14 4.666 2.582 -10.636 1.00 1.85 H new ATOM 0 HH TYR A 14 6.106 4.837 -9.300 1.00 1.71 H new ATOM 203 N GLN A 15 0.649 1.516 -7.196 1.00 0.80 N ATOM 204 CA GLN A 15 0.432 0.081 -6.837 1.00 0.68 C ATOM 205 C GLN A 15 -0.349 0.091 -5.520 1.00 0.61 C ATOM 206 O GLN A 15 -1.368 -0.542 -5.380 1.00 0.95 O ATOM 207 CB GLN A 15 1.789 -0.665 -6.690 1.00 0.45 C ATOM 208 CG GLN A 15 2.272 -1.310 -8.033 1.00 1.10 C ATOM 209 CD GLN A 15 2.758 -0.333 -9.081 1.00 1.52 C ATOM 210 OE1 GLN A 15 3.664 0.440 -8.886 1.00 1.91 O ATOM 211 NE2 GLN A 15 2.202 -0.317 -10.238 1.00 2.46 N ATOM 0 H GLN A 15 1.493 1.967 -6.844 1.00 0.80 H new ATOM 0 HA GLN A 15 -0.120 -0.448 -7.614 1.00 0.68 H new ATOM 0 HB2 GLN A 15 2.546 0.033 -6.334 1.00 0.45 H new ATOM 0 HB3 GLN A 15 1.691 -1.443 -5.933 1.00 0.45 H new ATOM 0 HG2 GLN A 15 3.077 -2.010 -7.812 1.00 1.10 H new ATOM 0 HG3 GLN A 15 1.451 -1.891 -8.454 1.00 1.10 H new ATOM 0 HE21 GLN A 15 1.433 -0.955 -10.443 1.00 2.46 H new ATOM 0 HE22 GLN A 15 2.530 0.333 -10.952 1.00 2.46 H new ATOM 220 N LEU A 16 0.138 0.805 -4.569 1.00 0.56 N ATOM 221 CA LEU A 16 -0.538 0.914 -3.233 1.00 0.51 C ATOM 222 C LEU A 16 -2.079 0.941 -3.382 1.00 0.74 C ATOM 223 O LEU A 16 -2.799 0.232 -2.699 1.00 0.90 O ATOM 224 CB LEU A 16 -0.050 2.208 -2.510 1.00 0.40 C ATOM 225 CG LEU A 16 1.000 1.913 -1.409 1.00 0.10 C ATOM 226 CD1 LEU A 16 0.458 0.966 -0.319 1.00 1.68 C ATOM 227 CD2 LEU A 16 2.194 1.239 -2.030 1.00 1.38 C ATOM 0 H LEU A 16 1.002 1.341 -4.647 1.00 0.56 H new ATOM 0 HA LEU A 16 -0.275 0.037 -2.641 1.00 0.51 H new ATOM 0 HB2 LEU A 16 0.380 2.890 -3.244 1.00 0.40 H new ATOM 0 HB3 LEU A 16 -0.905 2.716 -2.065 1.00 0.40 H new ATOM 0 HG LEU A 16 1.258 2.869 -0.953 1.00 0.10 H new ATOM 0 HD11 LEU A 16 1.232 0.791 0.428 1.00 1.68 H new ATOM 0 HD12 LEU A 16 -0.411 1.419 0.158 1.00 1.68 H new ATOM 0 HD13 LEU A 16 0.170 0.017 -0.772 1.00 1.68 H new ATOM 0 HD21 LEU A 16 2.935 1.030 -1.259 1.00 1.38 H new ATOM 0 HD22 LEU A 16 1.882 0.305 -2.497 1.00 1.38 H new ATOM 0 HD23 LEU A 16 2.630 1.894 -2.784 1.00 1.38 H new ATOM 239 N GLU A 17 -2.532 1.770 -4.291 1.00 0.87 N ATOM 240 CA GLU A 17 -4.031 1.876 -4.520 1.00 1.18 C ATOM 241 C GLU A 17 -4.648 0.463 -4.723 1.00 1.40 C ATOM 242 O GLU A 17 -5.580 0.081 -4.039 1.00 1.63 O ATOM 243 CB GLU A 17 -4.290 2.805 -5.769 1.00 1.45 C ATOM 244 CG GLU A 17 -4.054 2.093 -7.163 1.00 2.34 C ATOM 245 CD GLU A 17 -5.149 1.103 -7.619 1.00 4.10 C ATOM 246 OE1 GLU A 17 -6.217 1.073 -7.033 1.00 4.65 O ATOM 247 OE2 GLU A 17 -4.841 0.395 -8.555 1.00 5.09 O ATOM 0 H GLU A 17 -1.954 2.371 -4.879 1.00 0.87 H new ATOM 0 HA GLU A 17 -4.512 2.317 -3.647 1.00 1.18 H new ATOM 0 HB2 GLU A 17 -5.316 3.172 -5.729 1.00 1.45 H new ATOM 0 HB3 GLU A 17 -3.637 3.676 -5.703 1.00 1.45 H new ATOM 0 HG2 GLU A 17 -3.949 2.863 -7.927 1.00 2.34 H new ATOM 0 HG3 GLU A 17 -3.106 1.557 -7.118 1.00 2.34 H new ATOM 254 N ASN A 18 -4.090 -0.271 -5.643 1.00 1.40 N ATOM 255 CA ASN A 18 -4.510 -1.664 -6.016 1.00 1.59 C ATOM 256 C ASN A 18 -4.850 -2.549 -4.775 1.00 1.65 C ATOM 257 O ASN A 18 -5.537 -3.552 -4.865 1.00 1.99 O ATOM 258 CB ASN A 18 -3.321 -2.179 -6.915 1.00 1.46 C ATOM 259 CG ASN A 18 -3.397 -3.635 -7.289 1.00 2.06 C ATOM 260 OD1 ASN A 18 -2.413 -4.250 -7.633 1.00 2.07 O ATOM 261 ND2 ASN A 18 -4.507 -4.277 -7.253 1.00 2.66 N ATOM 0 H ASN A 18 -3.299 0.062 -6.195 1.00 1.40 H new ATOM 0 HA ASN A 18 -5.452 -1.703 -6.562 1.00 1.59 H new ATOM 0 HB2 ASN A 18 -3.291 -1.585 -7.828 1.00 1.46 H new ATOM 0 HB3 ASN A 18 -2.383 -2.002 -6.389 1.00 1.46 H new ATOM 0 HD21 ASN A 18 -4.534 -5.264 -7.508 1.00 2.66 H new ATOM 0 HD22 ASN A 18 -5.363 -3.800 -6.969 1.00 2.66 H new ATOM 268 N TYR A 19 -4.337 -2.150 -3.645 1.00 1.39 N ATOM 269 CA TYR A 19 -4.554 -2.857 -2.329 1.00 1.56 C ATOM 270 C TYR A 19 -5.474 -1.913 -1.508 1.00 1.42 C ATOM 271 O TYR A 19 -6.333 -2.352 -0.770 1.00 1.58 O ATOM 272 CB TYR A 19 -3.116 -3.106 -1.708 1.00 1.42 C ATOM 273 CG TYR A 19 -2.257 -3.492 -2.905 1.00 1.28 C ATOM 274 CD1 TYR A 19 -2.547 -4.615 -3.638 1.00 1.93 C ATOM 275 CD2 TYR A 19 -1.214 -2.697 -3.288 1.00 1.61 C ATOM 276 CE1 TYR A 19 -1.795 -4.930 -4.748 1.00 2.41 C ATOM 277 CE2 TYR A 19 -0.468 -3.021 -4.397 1.00 1.84 C ATOM 278 CZ TYR A 19 -0.756 -4.134 -5.129 1.00 2.14 C ATOM 279 OH TYR A 19 -0.030 -4.464 -6.246 1.00 2.82 O ATOM 0 H TYR A 19 -3.746 -1.323 -3.567 1.00 1.39 H new ATOM 0 HA TYR A 19 -5.040 -3.832 -2.380 1.00 1.56 H new ATOM 0 HB2 TYR A 19 -2.734 -2.212 -1.215 1.00 1.42 H new ATOM 0 HB3 TYR A 19 -3.137 -3.898 -0.960 1.00 1.42 H new ATOM 0 HD1 TYR A 19 -3.367 -5.253 -3.344 1.00 1.93 H new ATOM 0 HD2 TYR A 19 -0.975 -1.811 -2.718 1.00 1.61 H new ATOM 0 HE1 TYR A 19 -2.030 -5.815 -5.321 1.00 2.41 H new ATOM 0 HE2 TYR A 19 0.355 -2.387 -4.691 1.00 1.84 H new ATOM 0 HH TYR A 19 -0.619 -4.471 -7.029 1.00 2.82 H new ATOM 289 N CYS A 20 -5.264 -0.639 -1.648 1.00 1.15 N ATOM 290 CA CYS A 20 -6.076 0.408 -0.947 1.00 1.04 C ATOM 291 C CYS A 20 -6.863 1.380 -1.869 1.00 0.83 C ATOM 292 O CYS A 20 -6.444 2.491 -2.117 1.00 0.93 O ATOM 293 CB CYS A 20 -5.175 1.232 -0.077 1.00 1.28 C ATOM 294 SG CYS A 20 -5.948 2.709 0.625 1.00 0.96 S ATOM 0 H CYS A 20 -4.531 -0.257 -2.245 1.00 1.15 H new ATOM 0 HA CYS A 20 -6.822 -0.151 -0.383 1.00 1.04 H new ATOM 0 HB2 CYS A 20 -4.809 0.608 0.738 1.00 1.28 H new ATOM 0 HB3 CYS A 20 -4.306 1.536 -0.661 1.00 1.28 H new ATOM 300 N ASN A 21 -7.972 0.919 -2.352 1.00 1.06 N ATOM 301 CA ASN A 21 -8.859 1.739 -3.246 1.00 0.85 C ATOM 302 C ASN A 21 -10.313 1.688 -2.700 1.00 1.53 C ATOM 303 O ASN A 21 -10.517 1.227 -1.582 1.00 2.39 O ATOM 304 CB ASN A 21 -8.710 1.149 -4.685 1.00 1.30 C ATOM 305 CG ASN A 21 -8.536 -0.352 -4.672 1.00 2.02 C ATOM 306 OD1 ASN A 21 -9.195 -1.088 -3.974 1.00 2.27 O ATOM 307 ND2 ASN A 21 -7.653 -0.878 -5.431 1.00 2.62 N ATOM 0 H ASN A 21 -8.322 -0.021 -2.165 1.00 1.06 H new ATOM 0 HA ASN A 21 -8.583 2.793 -3.274 1.00 0.85 H new ATOM 0 HB2 ASN A 21 -9.591 1.406 -5.274 1.00 1.30 H new ATOM 0 HB3 ASN A 21 -7.852 1.608 -5.177 1.00 1.30 H new ATOM 0 HD21 ASN A 21 -7.521 -1.889 -5.435 1.00 2.62 H new ATOM 0 HD22 ASN A 21 -7.080 -0.286 -6.033 1.00 2.62 H new ATOM 315 N PHE B 1 2.893 7.327 -1.673 1.00 5.75 N ATOM 316 CA PHE B 1 4.252 7.907 -1.399 1.00 4.27 C ATOM 317 C PHE B 1 5.246 6.864 -0.800 1.00 4.10 C ATOM 318 O PHE B 1 5.571 6.881 0.369 1.00 4.87 O ATOM 319 CB PHE B 1 4.050 9.109 -0.438 1.00 4.69 C ATOM 320 CG PHE B 1 5.368 9.890 -0.319 1.00 4.05 C ATOM 321 CD1 PHE B 1 5.782 10.721 -1.340 1.00 3.28 C ATOM 322 CD2 PHE B 1 6.158 9.770 0.802 1.00 4.81 C ATOM 323 CE1 PHE B 1 6.968 11.421 -1.240 1.00 3.28 C ATOM 324 CE2 PHE B 1 7.343 10.467 0.909 1.00 4.97 C ATOM 325 CZ PHE B 1 7.750 11.294 -0.113 1.00 4.22 C ATOM 0 H1 PHE B 1 2.246 8.084 -1.973 1.00 5.75 H new ATOM 0 H2 PHE B 1 2.965 6.614 -2.427 1.00 5.75 H new ATOM 0 H3 PHE B 1 2.526 6.880 -0.809 1.00 5.75 H new ATOM 0 HA PHE B 1 4.706 8.227 -2.337 1.00 4.27 H new ATOM 0 HB2 PHE B 1 3.260 9.760 -0.813 1.00 4.69 H new ATOM 0 HB3 PHE B 1 3.733 8.756 0.543 1.00 4.69 H new ATOM 0 HD1 PHE B 1 5.173 10.825 -2.226 1.00 3.28 H new ATOM 0 HD2 PHE B 1 5.846 9.122 1.608 1.00 4.81 H new ATOM 0 HE1 PHE B 1 7.283 12.068 -2.045 1.00 3.28 H new ATOM 0 HE2 PHE B 1 7.952 10.364 1.795 1.00 4.97 H new ATOM 0 HZ PHE B 1 8.678 11.841 -0.032 1.00 4.22 H new ATOM 335 N VAL B 2 5.704 5.957 -1.614 1.00 3.55 N ATOM 336 CA VAL B 2 6.645 4.906 -1.219 1.00 3.30 C ATOM 337 C VAL B 2 7.979 5.096 -1.952 1.00 1.60 C ATOM 338 O VAL B 2 8.185 6.024 -2.704 1.00 2.02 O ATOM 339 CB VAL B 2 6.004 3.519 -1.541 1.00 4.75 C ATOM 340 CG1 VAL B 2 4.817 3.303 -0.599 1.00 6.06 C ATOM 341 CG2 VAL B 2 5.421 3.512 -2.961 1.00 5.56 C ATOM 0 H VAL B 2 5.437 5.912 -2.598 1.00 3.55 H new ATOM 0 HA VAL B 2 6.850 4.959 -0.150 1.00 3.30 H new ATOM 0 HB VAL B 2 6.772 2.753 -1.434 1.00 4.75 H new ATOM 0 HG11 VAL B 2 4.356 2.338 -0.810 1.00 6.06 H new ATOM 0 HG12 VAL B 2 5.164 3.322 0.434 1.00 6.06 H new ATOM 0 HG13 VAL B 2 4.084 4.096 -0.750 1.00 6.06 H new ATOM 0 HG21 VAL B 2 4.979 2.538 -3.168 1.00 5.56 H new ATOM 0 HG22 VAL B 2 4.655 4.283 -3.044 1.00 5.56 H new ATOM 0 HG23 VAL B 2 6.215 3.710 -3.681 1.00 5.56 H new ATOM 351 N ASN B 3 8.849 4.174 -1.703 1.00 0.86 N ATOM 352 CA ASN B 3 10.244 4.166 -2.308 1.00 1.09 C ATOM 353 C ASN B 3 11.185 3.034 -1.842 1.00 1.58 C ATOM 354 O ASN B 3 11.965 2.482 -2.586 1.00 2.55 O ATOM 355 CB ASN B 3 10.884 5.580 -2.019 1.00 2.05 C ATOM 356 CG ASN B 3 10.358 6.112 -0.706 1.00 2.21 C ATOM 357 OD1 ASN B 3 10.365 5.435 0.291 1.00 3.01 O ATOM 358 ND2 ASN B 3 9.873 7.294 -0.617 1.00 2.36 N ATOM 0 H ASN B 3 8.665 3.385 -1.084 1.00 0.86 H new ATOM 0 HA ASN B 3 10.127 3.964 -3.373 1.00 1.09 H new ATOM 0 HB2 ASN B 3 11.970 5.499 -1.982 1.00 2.05 H new ATOM 0 HB3 ASN B 3 10.644 6.272 -2.826 1.00 2.05 H new ATOM 0 HD21 ASN B 3 9.511 7.631 0.275 1.00 2.36 H new ATOM 0 HD22 ASN B 3 9.849 7.899 -1.438 1.00 2.36 H new ATOM 365 N GLN B 4 11.063 2.742 -0.594 1.00 1.46 N ATOM 366 CA GLN B 4 11.858 1.680 0.093 1.00 2.12 C ATOM 367 C GLN B 4 10.964 0.513 0.607 1.00 1.65 C ATOM 368 O GLN B 4 9.973 0.166 0.010 1.00 1.39 O ATOM 369 CB GLN B 4 12.634 2.393 1.235 1.00 2.81 C ATOM 370 CG GLN B 4 11.714 3.321 2.141 1.00 3.21 C ATOM 371 CD GLN B 4 10.311 2.778 2.357 1.00 3.65 C ATOM 372 OE1 GLN B 4 10.079 1.836 3.064 1.00 4.39 O ATOM 373 NE2 GLN B 4 9.316 3.324 1.765 1.00 3.80 N ATOM 0 H GLN B 4 10.407 3.220 0.024 1.00 1.46 H new ATOM 0 HA GLN B 4 12.551 1.200 -0.598 1.00 2.12 H new ATOM 0 HB2 GLN B 4 13.111 1.642 1.864 1.00 2.81 H new ATOM 0 HB3 GLN B 4 13.431 2.997 0.801 1.00 2.81 H new ATOM 0 HG2 GLN B 4 12.194 3.455 3.110 1.00 3.21 H new ATOM 0 HG3 GLN B 4 11.644 4.307 1.681 1.00 3.21 H new ATOM 0 HE21 GLN B 4 9.464 4.127 1.154 1.00 3.80 H new ATOM 0 HE22 GLN B 4 8.375 2.956 1.904 1.00 3.80 H new ATOM 382 N HIS B 5 11.311 -0.083 1.695 1.00 1.61 N ATOM 383 CA HIS B 5 10.514 -1.230 2.273 1.00 1.14 C ATOM 384 C HIS B 5 9.863 -0.958 3.656 1.00 1.18 C ATOM 385 O HIS B 5 10.448 -1.094 4.715 1.00 1.25 O ATOM 386 CB HIS B 5 11.479 -2.439 2.303 1.00 1.23 C ATOM 387 CG HIS B 5 11.615 -3.019 0.892 1.00 1.05 C ATOM 388 ND1 HIS B 5 11.312 -2.409 -0.202 1.00 0.36 N ATOM 389 CD2 HIS B 5 12.073 -4.247 0.472 1.00 2.16 C ATOM 390 CE1 HIS B 5 11.556 -3.174 -1.221 1.00 0.87 C ATOM 391 NE2 HIS B 5 12.032 -4.330 -0.841 1.00 1.99 N ATOM 0 H HIS B 5 12.136 0.169 2.240 1.00 1.61 H new ATOM 0 HA HIS B 5 9.642 -1.412 1.644 1.00 1.14 H new ATOM 0 HB2 HIS B 5 12.455 -2.129 2.676 1.00 1.23 H new ATOM 0 HB3 HIS B 5 11.103 -3.201 2.986 1.00 1.23 H new ATOM 0 HD2 HIS B 5 12.418 -5.033 1.128 1.00 2.16 H new ATOM 0 HE1 HIS B 5 11.388 -2.892 -2.250 1.00 0.87 H new ATOM 0 HE2 HIS B 5 12.309 -5.117 -1.428 1.00 1.99 H new ATOM 399 N LEU B 6 8.624 -0.573 3.570 1.00 1.15 N ATOM 400 CA LEU B 6 7.794 -0.253 4.776 1.00 1.16 C ATOM 401 C LEU B 6 6.776 -1.413 4.948 1.00 0.99 C ATOM 402 O LEU B 6 6.067 -1.766 4.031 1.00 0.86 O ATOM 403 CB LEU B 6 7.147 1.163 4.500 1.00 1.34 C ATOM 404 CG LEU B 6 6.012 1.254 3.444 1.00 0.34 C ATOM 405 CD1 LEU B 6 5.599 2.719 3.298 1.00 0.53 C ATOM 406 CD2 LEU B 6 6.466 0.807 2.071 1.00 1.53 C ATOM 0 H LEU B 6 8.130 -0.461 2.685 1.00 1.15 H new ATOM 0 HA LEU B 6 8.345 -0.183 5.714 1.00 1.16 H new ATOM 0 HB2 LEU B 6 6.755 1.541 5.444 1.00 1.34 H new ATOM 0 HB3 LEU B 6 7.944 1.840 4.192 1.00 1.34 H new ATOM 0 HG LEU B 6 5.202 0.611 3.788 1.00 0.34 H new ATOM 0 HD11 LEU B 6 4.802 2.800 2.559 1.00 0.53 H new ATOM 0 HD12 LEU B 6 5.244 3.094 4.258 1.00 0.53 H new ATOM 0 HD13 LEU B 6 6.457 3.308 2.973 1.00 0.53 H new ATOM 0 HD21 LEU B 6 5.636 0.889 1.369 1.00 1.53 H new ATOM 0 HD22 LEU B 6 7.289 1.439 1.736 1.00 1.53 H new ATOM 0 HD23 LEU B 6 6.800 -0.229 2.118 1.00 1.53 H new ATOM 418 N CYS B 7 6.706 -1.991 6.121 1.00 1.02 N ATOM 419 CA CYS B 7 5.741 -3.140 6.332 1.00 0.87 C ATOM 420 C CYS B 7 4.487 -2.931 7.210 1.00 0.89 C ATOM 421 O CYS B 7 3.427 -3.415 6.879 1.00 0.46 O ATOM 422 CB CYS B 7 6.589 -4.310 6.880 1.00 0.74 C ATOM 423 SG CYS B 7 5.925 -5.973 6.595 1.00 0.46 S ATOM 0 H CYS B 7 7.261 -1.730 6.936 1.00 1.02 H new ATOM 0 HA CYS B 7 5.277 -3.309 5.360 1.00 0.87 H new ATOM 0 HB2 CYS B 7 7.581 -4.255 6.432 1.00 0.74 H new ATOM 0 HB3 CYS B 7 6.715 -4.170 7.954 1.00 0.74 H new ATOM 429 N GLY B 8 4.597 -2.236 8.304 1.00 1.99 N ATOM 430 CA GLY B 8 3.377 -2.018 9.176 1.00 2.18 C ATOM 431 C GLY B 8 2.945 -0.578 9.167 1.00 2.25 C ATOM 432 O GLY B 8 2.485 -0.045 8.182 1.00 2.32 O ATOM 0 H GLY B 8 5.459 -1.808 8.642 1.00 1.99 H new ATOM 0 HA2 GLY B 8 2.559 -2.647 8.824 1.00 2.18 H new ATOM 0 HA3 GLY B 8 3.599 -2.326 10.198 1.00 2.18 H new ATOM 436 N ASP B 9 3.097 0.011 10.289 1.00 2.28 N ATOM 437 CA ASP B 9 2.759 1.438 10.532 1.00 2.42 C ATOM 438 C ASP B 9 2.914 2.382 9.291 1.00 2.12 C ATOM 439 O ASP B 9 1.980 2.958 8.777 1.00 1.94 O ATOM 440 CB ASP B 9 3.687 1.754 11.748 1.00 2.77 C ATOM 441 CG ASP B 9 5.003 0.990 11.573 1.00 2.94 C ATOM 442 OD1 ASP B 9 5.789 1.377 10.733 1.00 4.06 O ATOM 443 OD2 ASP B 9 5.106 0.021 12.291 1.00 2.21 O ATOM 0 H ASP B 9 3.467 -0.461 11.114 1.00 2.28 H new ATOM 0 HA ASP B 9 1.703 1.616 10.735 1.00 2.42 H new ATOM 0 HB2 ASP B 9 3.877 2.825 11.810 1.00 2.77 H new ATOM 0 HB3 ASP B 9 3.202 1.462 12.679 1.00 2.77 H new ATOM 448 N HIS B 10 4.109 2.490 8.810 1.00 2.11 N ATOM 449 CA HIS B 10 4.364 3.379 7.627 1.00 1.91 C ATOM 450 C HIS B 10 3.628 2.865 6.359 1.00 1.49 C ATOM 451 O HIS B 10 3.243 3.587 5.459 1.00 1.41 O ATOM 452 CB HIS B 10 5.898 3.422 7.515 1.00 2.21 C ATOM 453 CG HIS B 10 6.336 4.474 6.500 1.00 2.70 C ATOM 454 ND1 HIS B 10 5.869 5.672 6.457 1.00 3.08 N ATOM 455 CD2 HIS B 10 7.253 4.437 5.468 1.00 3.13 C ATOM 456 CE1 HIS B 10 6.432 6.332 5.493 1.00 3.52 C ATOM 457 NE2 HIS B 10 7.302 5.599 4.849 1.00 3.56 N ATOM 0 H HIS B 10 4.930 2.007 9.175 1.00 2.11 H new ATOM 0 HA HIS B 10 3.966 4.387 7.741 1.00 1.91 H new ATOM 0 HB2 HIS B 10 6.332 3.646 8.489 1.00 2.21 H new ATOM 0 HB3 HIS B 10 6.273 2.443 7.216 1.00 2.21 H new ATOM 0 HD1 HIS B 10 5.161 6.047 7.088 1.00 3.08 H new ATOM 0 HD2 HIS B 10 7.848 3.575 5.205 1.00 3.13 H new ATOM 0 HE1 HIS B 10 6.209 7.361 5.252 1.00 3.52 H new ATOM 465 N LEU B 11 3.421 1.581 6.310 1.00 1.38 N ATOM 466 CA LEU B 11 2.714 0.971 5.135 1.00 1.10 C ATOM 467 C LEU B 11 1.213 1.355 5.269 1.00 1.04 C ATOM 468 O LEU B 11 0.546 1.737 4.324 1.00 0.68 O ATOM 469 CB LEU B 11 2.963 -0.555 5.201 1.00 1.22 C ATOM 470 CG LEU B 11 2.386 -1.224 3.963 1.00 1.12 C ATOM 471 CD1 LEU B 11 3.152 -0.780 2.703 1.00 1.23 C ATOM 472 CD2 LEU B 11 2.573 -2.725 4.094 1.00 1.28 C ATOM 0 H LEU B 11 3.709 0.920 7.031 1.00 1.38 H new ATOM 0 HA LEU B 11 3.068 1.324 4.167 1.00 1.10 H new ATOM 0 HB2 LEU B 11 4.032 -0.756 5.269 1.00 1.22 H new ATOM 0 HB3 LEU B 11 2.503 -0.970 6.098 1.00 1.22 H new ATOM 0 HG LEU B 11 1.335 -0.950 3.877 1.00 1.12 H new ATOM 0 HD11 LEU B 11 2.726 -1.269 1.827 1.00 1.23 H new ATOM 0 HD12 LEU B 11 3.072 0.301 2.591 1.00 1.23 H new ATOM 0 HD13 LEU B 11 4.202 -1.058 2.798 1.00 1.23 H new ATOM 0 HD21 LEU B 11 2.164 -3.221 3.214 1.00 1.28 H new ATOM 0 HD22 LEU B 11 3.635 -2.953 4.179 1.00 1.28 H new ATOM 0 HD23 LEU B 11 2.054 -3.080 4.984 1.00 1.28 H new ATOM 484 N VAL B 12 0.679 1.257 6.455 1.00 1.45 N ATOM 485 CA VAL B 12 -0.767 1.641 6.609 1.00 1.41 C ATOM 486 C VAL B 12 -0.845 3.164 6.404 1.00 1.33 C ATOM 487 O VAL B 12 -1.787 3.621 5.783 1.00 1.11 O ATOM 488 CB VAL B 12 -1.301 1.253 8.005 1.00 1.69 C ATOM 489 CG1 VAL B 12 -0.542 1.906 9.127 1.00 1.90 C ATOM 490 CG2 VAL B 12 -2.761 1.725 8.082 1.00 1.43 C ATOM 0 H VAL B 12 1.154 0.941 7.301 1.00 1.45 H new ATOM 0 HA VAL B 12 -1.383 1.114 5.880 1.00 1.41 H new ATOM 0 HB VAL B 12 -1.193 0.175 8.122 1.00 1.69 H new ATOM 0 HG11 VAL B 12 -0.965 1.594 10.082 1.00 1.90 H new ATOM 0 HG12 VAL B 12 0.506 1.608 9.079 1.00 1.90 H new ATOM 0 HG13 VAL B 12 -0.616 2.990 9.034 1.00 1.90 H new ATOM 0 HG21 VAL B 12 -3.175 1.468 9.057 1.00 1.43 H new ATOM 0 HG22 VAL B 12 -2.802 2.805 7.943 1.00 1.43 H new ATOM 0 HG23 VAL B 12 -3.343 1.237 7.300 1.00 1.43 H new ATOM 500 N GLU B 13 0.106 3.907 6.927 1.00 1.53 N ATOM 501 CA GLU B 13 0.132 5.406 6.755 1.00 1.59 C ATOM 502 C GLU B 13 -0.147 5.699 5.273 1.00 1.18 C ATOM 503 O GLU B 13 -0.738 6.687 4.885 1.00 1.17 O ATOM 504 CB GLU B 13 1.511 5.964 7.125 1.00 2.05 C ATOM 505 CG GLU B 13 1.638 6.178 8.667 1.00 1.78 C ATOM 506 CD GLU B 13 2.990 6.755 9.082 1.00 3.10 C ATOM 507 OE1 GLU B 13 3.909 6.705 8.282 1.00 4.40 O ATOM 508 OE2 GLU B 13 3.004 7.211 10.205 1.00 3.05 O ATOM 0 H GLU B 13 0.880 3.534 7.476 1.00 1.53 H new ATOM 0 HA GLU B 13 -0.612 5.872 7.402 1.00 1.59 H new ATOM 0 HB2 GLU B 13 2.287 5.278 6.785 1.00 2.05 H new ATOM 0 HB3 GLU B 13 1.674 6.910 6.609 1.00 2.05 H new ATOM 0 HG2 GLU B 13 0.846 6.848 9.001 1.00 1.78 H new ATOM 0 HG3 GLU B 13 1.485 5.225 9.174 1.00 1.78 H new ATOM 515 N ALA B 14 0.322 4.785 4.466 1.00 0.89 N ATOM 516 CA ALA B 14 0.121 4.914 3.009 1.00 0.65 C ATOM 517 C ALA B 14 -1.327 4.452 2.685 1.00 0.24 C ATOM 518 O ALA B 14 -2.086 5.201 2.104 1.00 0.42 O ATOM 519 CB ALA B 14 1.222 4.048 2.330 1.00 0.67 C ATOM 0 H ALA B 14 0.836 3.955 4.762 1.00 0.89 H new ATOM 0 HA ALA B 14 0.217 5.934 2.638 1.00 0.65 H new ATOM 0 HB1 ALA B 14 1.117 4.110 1.247 1.00 0.67 H new ATOM 0 HB2 ALA B 14 2.206 4.417 2.621 1.00 0.67 H new ATOM 0 HB3 ALA B 14 1.115 3.010 2.646 1.00 0.67 H new ATOM 525 N LEU B 15 -1.699 3.252 3.046 1.00 0.29 N ATOM 526 CA LEU B 15 -3.110 2.803 2.742 1.00 0.64 C ATOM 527 C LEU B 15 -4.188 3.837 3.188 1.00 0.64 C ATOM 528 O LEU B 15 -5.028 4.207 2.406 1.00 0.70 O ATOM 529 CB LEU B 15 -3.476 1.481 3.461 1.00 0.97 C ATOM 530 CG LEU B 15 -2.559 0.283 3.119 1.00 0.89 C ATOM 531 CD1 LEU B 15 -2.773 -0.780 4.202 1.00 1.62 C ATOM 532 CD2 LEU B 15 -3.067 -0.361 1.827 1.00 0.58 C ATOM 0 H LEU B 15 -1.111 2.571 3.527 1.00 0.29 H new ATOM 0 HA LEU B 15 -3.116 2.681 1.659 1.00 0.64 H new ATOM 0 HB2 LEU B 15 -3.445 1.648 4.538 1.00 0.97 H new ATOM 0 HB3 LEU B 15 -4.503 1.218 3.208 1.00 0.97 H new ATOM 0 HG LEU B 15 -1.524 0.614 3.038 1.00 0.89 H new ATOM 0 HD11 LEU B 15 -2.141 -1.643 3.994 1.00 1.62 H new ATOM 0 HD12 LEU B 15 -2.512 -0.365 5.176 1.00 1.62 H new ATOM 0 HD13 LEU B 15 -3.818 -1.089 4.207 1.00 1.62 H new ATOM 0 HD21 LEU B 15 -2.432 -1.209 1.569 1.00 0.58 H new ATOM 0 HD22 LEU B 15 -4.091 -0.705 1.970 1.00 0.58 H new ATOM 0 HD23 LEU B 15 -3.040 0.371 1.020 1.00 0.58 H new ATOM 544 N TYR B 16 -4.167 4.327 4.398 1.00 0.56 N ATOM 545 CA TYR B 16 -5.248 5.315 4.797 1.00 0.43 C ATOM 546 C TYR B 16 -5.078 6.754 4.226 1.00 0.46 C ATOM 547 O TYR B 16 -5.689 7.703 4.669 1.00 1.20 O ATOM 548 CB TYR B 16 -5.291 5.288 6.373 1.00 0.67 C ATOM 549 CG TYR B 16 -4.427 6.358 7.059 1.00 1.25 C ATOM 550 CD1 TYR B 16 -3.142 6.621 6.652 1.00 2.49 C ATOM 551 CD2 TYR B 16 -4.943 7.072 8.122 1.00 2.05 C ATOM 552 CE1 TYR B 16 -2.384 7.585 7.298 1.00 3.85 C ATOM 553 CE2 TYR B 16 -4.177 8.032 8.761 1.00 3.27 C ATOM 554 CZ TYR B 16 -2.900 8.288 8.351 1.00 4.09 C ATOM 555 OH TYR B 16 -2.139 9.231 9.001 1.00 5.51 O ATOM 0 H TYR B 16 -3.478 4.105 5.117 1.00 0.56 H new ATOM 0 HA TYR B 16 -6.196 5.009 4.355 1.00 0.43 H new ATOM 0 HB2 TYR B 16 -6.324 5.413 6.697 1.00 0.67 H new ATOM 0 HB3 TYR B 16 -4.967 4.305 6.715 1.00 0.67 H new ATOM 0 HD1 TYR B 16 -2.719 6.073 5.823 1.00 2.49 H new ATOM 0 HD2 TYR B 16 -5.952 6.880 8.458 1.00 2.05 H new ATOM 0 HE1 TYR B 16 -1.375 7.783 6.966 1.00 3.85 H new ATOM 0 HE2 TYR B 16 -4.593 8.583 9.591 1.00 3.27 H new ATOM 0 HH TYR B 16 -2.664 9.634 9.723 1.00 5.51 H new ATOM 565 N LEU B 17 -4.240 6.833 3.233 1.00 0.57 N ATOM 566 CA LEU B 17 -3.923 8.114 2.522 1.00 0.60 C ATOM 567 C LEU B 17 -4.230 7.940 1.008 1.00 0.72 C ATOM 568 O LEU B 17 -4.957 8.709 0.414 1.00 0.88 O ATOM 569 CB LEU B 17 -2.425 8.392 2.843 1.00 0.55 C ATOM 570 CG LEU B 17 -1.915 9.755 2.323 1.00 1.04 C ATOM 571 CD1 LEU B 17 -0.543 9.983 2.953 1.00 1.19 C ATOM 572 CD2 LEU B 17 -1.682 9.722 0.806 1.00 2.44 C ATOM 0 H LEU B 17 -3.736 6.026 2.865 1.00 0.57 H new ATOM 0 HA LEU B 17 -4.522 8.967 2.840 1.00 0.60 H new ATOM 0 HB2 LEU B 17 -2.281 8.349 3.923 1.00 0.55 H new ATOM 0 HB3 LEU B 17 -1.817 7.598 2.409 1.00 0.55 H new ATOM 0 HG LEU B 17 -2.649 10.523 2.567 1.00 1.04 H new ATOM 0 HD11 LEU B 17 -0.141 10.938 2.614 1.00 1.19 H new ATOM 0 HD12 LEU B 17 -0.639 9.995 4.039 1.00 1.19 H new ATOM 0 HD13 LEU B 17 0.131 9.180 2.657 1.00 1.19 H new ATOM 0 HD21 LEU B 17 -1.324 10.696 0.472 1.00 2.44 H new ATOM 0 HD22 LEU B 17 -0.939 8.961 0.568 1.00 2.44 H new ATOM 0 HD23 LEU B 17 -2.618 9.486 0.299 1.00 2.44 H new ATOM 584 N VAL B 18 -3.660 6.916 0.434 1.00 0.67 N ATOM 585 CA VAL B 18 -3.836 6.586 -1.032 1.00 0.79 C ATOM 586 C VAL B 18 -5.286 6.478 -1.586 1.00 0.85 C ATOM 587 O VAL B 18 -5.704 7.334 -2.338 1.00 0.68 O ATOM 588 CB VAL B 18 -3.050 5.258 -1.276 1.00 0.83 C ATOM 589 CG1 VAL B 18 -3.217 4.790 -2.739 1.00 1.30 C ATOM 590 CG2 VAL B 18 -1.556 5.531 -1.067 1.00 0.65 C ATOM 0 H VAL B 18 -3.054 6.263 0.931 1.00 0.67 H new ATOM 0 HA VAL B 18 -3.455 7.442 -1.589 1.00 0.79 H new ATOM 0 HB VAL B 18 -3.430 4.500 -0.592 1.00 0.83 H new ATOM 0 HG11 VAL B 18 -2.663 3.864 -2.890 1.00 1.30 H new ATOM 0 HG12 VAL B 18 -4.273 4.619 -2.948 1.00 1.30 H new ATOM 0 HG13 VAL B 18 -2.833 5.557 -3.412 1.00 1.30 H new ATOM 0 HG21 VAL B 18 -0.992 4.613 -1.234 1.00 0.65 H new ATOM 0 HG22 VAL B 18 -1.224 6.294 -1.771 1.00 0.65 H new ATOM 0 HG23 VAL B 18 -1.389 5.880 -0.048 1.00 0.65 H new ATOM 600 N CYS B 19 -5.997 5.442 -1.220 1.00 1.10 N ATOM 601 CA CYS B 19 -7.418 5.215 -1.686 1.00 1.23 C ATOM 602 C CYS B 19 -8.232 6.482 -2.085 1.00 1.63 C ATOM 603 O CYS B 19 -8.630 6.651 -3.220 1.00 3.11 O ATOM 604 CB CYS B 19 -8.074 4.380 -0.525 1.00 0.92 C ATOM 605 SG CYS B 19 -7.240 4.396 1.077 1.00 1.21 S ATOM 0 H CYS B 19 -5.647 4.715 -0.596 1.00 1.10 H new ATOM 0 HA CYS B 19 -7.418 4.691 -2.642 1.00 1.23 H new ATOM 0 HB2 CYS B 19 -9.091 4.744 -0.380 1.00 0.92 H new ATOM 0 HB3 CYS B 19 -8.151 3.344 -0.856 1.00 0.92 H new ATOM 611 N GLY B 20 -8.463 7.353 -1.139 1.00 0.70 N ATOM 612 CA GLY B 20 -9.244 8.616 -1.444 1.00 1.46 C ATOM 613 C GLY B 20 -10.702 8.565 -1.046 1.00 1.45 C ATOM 614 O GLY B 20 -11.248 9.476 -0.461 1.00 2.05 O ATOM 0 H GLY B 20 -8.153 7.258 -0.172 1.00 0.70 H new ATOM 0 HA2 GLY B 20 -8.770 9.453 -0.932 1.00 1.46 H new ATOM 0 HA3 GLY B 20 -9.179 8.818 -2.513 1.00 1.46 H new ATOM 618 N GLU B 21 -11.269 7.462 -1.402 1.00 1.23 N ATOM 619 CA GLU B 21 -12.706 7.168 -1.128 1.00 1.28 C ATOM 620 C GLU B 21 -12.912 6.189 0.046 1.00 0.80 C ATOM 621 O GLU B 21 -13.711 6.403 0.940 1.00 1.50 O ATOM 622 CB GLU B 21 -13.296 6.617 -2.484 1.00 2.04 C ATOM 623 CG GLU B 21 -12.225 5.813 -3.375 1.00 2.57 C ATOM 624 CD GLU B 21 -11.722 4.513 -2.782 1.00 3.01 C ATOM 625 OE1 GLU B 21 -12.472 3.561 -2.815 1.00 3.74 O ATOM 626 OE2 GLU B 21 -10.600 4.532 -2.311 1.00 2.92 O ATOM 0 H GLU B 21 -10.781 6.714 -1.894 1.00 1.23 H new ATOM 0 HA GLU B 21 -13.228 8.069 -0.805 1.00 1.28 H new ATOM 0 HB2 GLU B 21 -14.138 5.961 -2.264 1.00 2.04 H new ATOM 0 HB3 GLU B 21 -13.686 7.452 -3.066 1.00 2.04 H new ATOM 0 HG2 GLU B 21 -12.674 5.599 -4.345 1.00 2.57 H new ATOM 0 HG3 GLU B 21 -11.369 6.463 -3.557 1.00 2.57 H new ATOM 633 N ARG B 22 -12.163 5.139 -0.021 1.00 0.41 N ATOM 634 CA ARG B 22 -12.174 4.049 0.968 1.00 0.91 C ATOM 635 C ARG B 22 -10.878 3.602 1.692 1.00 1.76 C ATOM 636 O ARG B 22 -10.489 4.068 2.744 1.00 2.87 O ATOM 637 CB ARG B 22 -12.818 2.913 0.195 1.00 1.74 C ATOM 638 CG ARG B 22 -13.130 1.684 1.059 1.00 2.94 C ATOM 639 CD ARG B 22 -12.693 0.516 0.221 1.00 3.97 C ATOM 640 NE ARG B 22 -13.323 -0.697 0.845 1.00 4.99 N ATOM 641 CZ ARG B 22 -12.600 -1.600 1.332 1.00 5.46 C ATOM 642 NH1 ARG B 22 -12.155 -1.443 2.480 1.00 5.26 N ATOM 643 NH2 ARG B 22 -12.356 -2.603 0.645 1.00 6.43 N ATOM 0 H ARG B 22 -11.497 4.987 -0.779 1.00 0.41 H new ATOM 0 HA ARG B 22 -12.693 4.416 1.853 1.00 0.91 H new ATOM 0 HB2 ARG B 22 -13.741 3.271 -0.260 1.00 1.74 H new ATOM 0 HB3 ARG B 22 -12.156 2.617 -0.619 1.00 1.74 H new ATOM 0 HG2 ARG B 22 -12.591 1.717 2.006 1.00 2.94 H new ATOM 0 HG3 ARG B 22 -14.192 1.626 1.298 1.00 2.94 H new ATOM 0 HD2 ARG B 22 -13.015 0.635 -0.813 1.00 3.97 H new ATOM 0 HD3 ARG B 22 -11.607 0.429 0.208 1.00 3.97 H new ATOM 0 HE ARG B 22 -14.339 -0.787 0.873 1.00 4.99 H new ATOM 0 HH11 ARG B 22 -12.380 -0.596 3.003 1.00 5.26 H new ATOM 0 HH12 ARG B 22 -11.565 -2.161 2.901 1.00 5.26 H new ATOM 0 HH21 ARG B 22 -12.741 -2.682 -0.296 1.00 6.43 H new ATOM 0 HH22 ARG B 22 -11.771 -3.349 1.021 1.00 6.43 H new ATOM 657 N GLY B 23 -10.255 2.661 1.042 1.00 1.69 N ATOM 658 CA GLY B 23 -8.978 2.016 1.493 1.00 3.00 C ATOM 659 C GLY B 23 -9.209 0.584 1.959 1.00 1.91 C ATOM 660 O GLY B 23 -10.302 0.192 2.309 1.00 1.13 O ATOM 0 H GLY B 23 -10.600 2.287 0.158 1.00 1.69 H new ATOM 0 HA2 GLY B 23 -8.258 2.022 0.675 1.00 3.00 H new ATOM 0 HA3 GLY B 23 -8.542 2.598 2.305 1.00 3.00 H new ATOM 664 N PHE B 24 -8.160 -0.178 1.954 1.00 2.21 N ATOM 665 CA PHE B 24 -8.215 -1.625 2.397 1.00 1.76 C ATOM 666 C PHE B 24 -9.139 -2.603 1.603 1.00 0.98 C ATOM 667 O PHE B 24 -10.161 -3.080 2.069 1.00 0.75 O ATOM 668 CB PHE B 24 -8.608 -1.589 3.899 1.00 1.57 C ATOM 669 CG PHE B 24 -7.737 -0.551 4.601 1.00 1.30 C ATOM 670 CD1 PHE B 24 -6.442 -0.835 4.944 1.00 2.04 C ATOM 671 CD2 PHE B 24 -8.255 0.690 4.890 1.00 0.88 C ATOM 672 CE1 PHE B 24 -5.665 0.114 5.576 1.00 2.18 C ATOM 673 CE2 PHE B 24 -7.486 1.645 5.520 1.00 1.14 C ATOM 674 CZ PHE B 24 -6.186 1.355 5.865 1.00 1.67 C ATOM 0 H PHE B 24 -7.235 0.133 1.657 1.00 2.21 H new ATOM 0 HA PHE B 24 -7.233 -2.053 2.195 1.00 1.76 H new ATOM 0 HB2 PHE B 24 -9.662 -1.336 4.009 1.00 1.57 H new ATOM 0 HB3 PHE B 24 -8.467 -2.571 4.351 1.00 1.57 H new ATOM 0 HD1 PHE B 24 -6.027 -1.806 4.719 1.00 2.04 H new ATOM 0 HD2 PHE B 24 -9.275 0.919 4.620 1.00 0.88 H new ATOM 0 HE1 PHE B 24 -4.645 -0.118 5.845 1.00 2.18 H new ATOM 0 HE2 PHE B 24 -7.902 2.617 5.742 1.00 1.14 H new ATOM 0 HZ PHE B 24 -5.577 2.097 6.360 1.00 1.67 H new ATOM 684 N PHE B 25 -8.741 -2.880 0.398 1.00 0.82 N ATOM 685 CA PHE B 25 -9.488 -3.805 -0.524 1.00 0.49 C ATOM 686 C PHE B 25 -8.667 -5.074 -0.815 1.00 0.95 C ATOM 687 O PHE B 25 -9.237 -6.101 -1.126 1.00 2.11 O ATOM 688 CB PHE B 25 -9.806 -3.057 -1.852 1.00 0.80 C ATOM 689 CG PHE B 25 -11.328 -2.929 -1.991 1.00 1.52 C ATOM 690 CD1 PHE B 25 -12.144 -4.039 -1.893 1.00 1.98 C ATOM 691 CD2 PHE B 25 -11.905 -1.700 -2.206 1.00 2.42 C ATOM 692 CE1 PHE B 25 -13.513 -3.918 -2.002 1.00 2.72 C ATOM 693 CE2 PHE B 25 -13.272 -1.571 -2.316 1.00 3.03 C ATOM 694 CZ PHE B 25 -14.079 -2.681 -2.214 1.00 3.02 C ATOM 0 H PHE B 25 -7.892 -2.491 -0.012 1.00 0.82 H new ATOM 0 HA PHE B 25 -10.417 -4.110 -0.041 1.00 0.49 H new ATOM 0 HB2 PHE B 25 -9.342 -2.071 -1.851 1.00 0.80 H new ATOM 0 HB3 PHE B 25 -9.393 -3.602 -2.701 1.00 0.80 H new ATOM 0 HD1 PHE B 25 -11.705 -5.012 -1.729 1.00 1.98 H new ATOM 0 HD2 PHE B 25 -11.278 -0.824 -2.290 1.00 2.42 H new ATOM 0 HE1 PHE B 25 -14.141 -4.793 -1.921 1.00 2.72 H new ATOM 0 HE2 PHE B 25 -13.711 -0.598 -2.482 1.00 3.03 H new ATOM 0 HZ PHE B 25 -15.151 -2.582 -2.300 1.00 3.02 H new ATOM 704 N TYR B 26 -7.374 -4.938 -0.696 1.00 1.10 N ATOM 705 CA TYR B 26 -6.361 -6.035 -0.922 1.00 1.73 C ATOM 706 C TYR B 26 -6.671 -7.054 -2.079 1.00 2.68 C ATOM 707 O TYR B 26 -7.609 -7.823 -2.045 1.00 3.05 O ATOM 708 CB TYR B 26 -6.229 -6.731 0.462 1.00 2.09 C ATOM 709 CG TYR B 26 -5.741 -5.806 1.592 1.00 1.42 C ATOM 710 CD1 TYR B 26 -4.679 -4.938 1.442 1.00 1.81 C ATOM 711 CD2 TYR B 26 -6.377 -5.865 2.814 1.00 1.87 C ATOM 712 CE1 TYR B 26 -4.265 -4.149 2.502 1.00 1.81 C ATOM 713 CE2 TYR B 26 -5.960 -5.075 3.869 1.00 1.91 C ATOM 714 CZ TYR B 26 -4.904 -4.219 3.713 1.00 1.47 C ATOM 715 OH TYR B 26 -4.472 -3.444 4.763 1.00 2.06 O ATOM 0 H TYR B 26 -6.943 -4.051 -0.433 1.00 1.10 H new ATOM 0 HA TYR B 26 -5.431 -5.596 -1.283 1.00 1.73 H new ATOM 0 HB2 TYR B 26 -7.198 -7.146 0.741 1.00 2.09 H new ATOM 0 HB3 TYR B 26 -5.538 -7.569 0.370 1.00 2.09 H new ATOM 0 HD1 TYR B 26 -4.168 -4.874 0.493 1.00 1.81 H new ATOM 0 HD2 TYR B 26 -7.212 -6.537 2.949 1.00 1.87 H new ATOM 0 HE1 TYR B 26 -3.432 -3.473 2.374 1.00 1.81 H new ATOM 0 HE2 TYR B 26 -6.469 -5.134 4.820 1.00 1.91 H new ATOM 0 HH TYR B 26 -5.034 -3.613 5.548 1.00 2.06 H new