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 :FLIP amide:sc= -0.0157 F(o=1.2,f=2.6) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.24 K(o=2.6,f=0.43) USER MOD Set 1.3: A 18 ASN : amide:sc= 1.31 K(o=2.6,f=0.43) USER MOD Set 1.4: A 19 TYR OH : rot 13:sc= 0.0846 USER MOD Set 2.1: A 12 SER OG : rot -148:sc= 0.45 USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0.727 USER MOD Set 2.3: B 1 PHE N :NH3+ -127:sc= 0.865 (180deg=-0.762!) USER MOD Single : A 8 THR OG1 : rot 89:sc= 1.19 USER MOD Single : A 9 SER OG : rot 180:sc= 0.3 USER MOD Single : A 21 ASN : amide:sc= -0.536 K(o=-0.54,f=-4.1!) USER MOD Single : B 3 ASN : amide:sc= -6.07! C(o=-6.1!,f=-7.1!) USER MOD Single : B 4 GLN : amide:sc= 1.01 K(o=1,f=-0.04) USER MOD Single : B 5 HIS : no HE2:sc= -0.348 K(o=-0.35,f=-3.6!) USER MOD Single : B 10 HIS : no HE2:sc= -2.14 K(o=-2.1,f=-6!) USER MOD Single : B 16 TYR OH : rot -140:sc= -0.0366 USER MOD Single : B 26 TYR OH : rot 143:sc= 0.363 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 2.931 -2.579 1.487 1.00 5.18 N ATOM 9 CA ILE A 2 2.164 -3.844 1.848 1.00 3.51 C ATOM 10 C ILE A 2 2.480 -5.226 1.252 1.00 2.09 C ATOM 11 O ILE A 2 2.863 -5.443 0.129 1.00 1.15 O ATOM 12 CB ILE A 2 0.590 -3.547 1.664 1.00 2.16 C ATOM 13 CG1 ILE A 2 -0.259 -4.317 2.719 1.00 2.83 C ATOM 14 CG2 ILE A 2 0.077 -3.967 0.284 1.00 1.02 C ATOM 15 CD1 ILE A 2 -1.409 -3.368 3.186 1.00 1.94 C ATOM 0 HA ILE A 2 2.531 -4.004 2.862 1.00 3.51 H new ATOM 0 HB ILE A 2 0.481 -2.470 1.788 1.00 2.16 H new ATOM 0 HG12 ILE A 2 -0.668 -5.231 2.288 1.00 2.83 H new ATOM 0 HG13 ILE A 2 0.360 -4.614 3.566 1.00 2.83 H new ATOM 0 HG21 ILE A 2 -0.988 -3.747 0.209 1.00 1.02 H new ATOM 0 HG22 ILE A 2 0.616 -3.417 -0.487 1.00 1.02 H new ATOM 0 HG23 ILE A 2 0.237 -5.036 0.146 1.00 1.02 H new ATOM 0 HD11 ILE A 2 -2.024 -3.879 3.927 1.00 1.94 H new ATOM 0 HD12 ILE A 2 -0.981 -2.468 3.627 1.00 1.94 H new ATOM 0 HD13 ILE A 2 -2.025 -3.095 2.330 1.00 1.94 H new ATOM 27 N VAL A 3 2.261 -6.146 2.149 1.00 2.24 N ATOM 28 CA VAL A 3 2.453 -7.629 2.005 1.00 1.44 C ATOM 29 C VAL A 3 3.521 -8.179 1.032 1.00 1.42 C ATOM 30 O VAL A 3 4.495 -7.473 0.854 1.00 1.30 O ATOM 31 CB VAL A 3 1.004 -8.164 1.734 1.00 0.88 C ATOM 32 CG1 VAL A 3 0.604 -8.022 0.273 1.00 1.69 C ATOM 33 CG2 VAL A 3 0.819 -9.600 2.253 1.00 2.08 C ATOM 0 H VAL A 3 1.919 -5.900 3.078 1.00 2.24 H new ATOM 0 HA VAL A 3 2.919 -8.004 2.917 1.00 1.44 H new ATOM 0 HB VAL A 3 0.321 -7.533 2.303 1.00 0.88 H new ATOM 0 HG11 VAL A 3 -0.407 -8.406 0.134 1.00 1.69 H new ATOM 0 HG12 VAL A 3 0.636 -6.970 -0.012 1.00 1.69 H new ATOM 0 HG13 VAL A 3 1.296 -8.588 -0.350 1.00 1.69 H new ATOM 0 HG21 VAL A 3 -0.198 -9.934 2.046 1.00 2.08 H new ATOM 0 HG22 VAL A 3 1.527 -10.261 1.753 1.00 2.08 H new ATOM 0 HG23 VAL A 3 0.997 -9.624 3.328 1.00 2.08 H new ATOM 43 N GLU A 4 3.411 -9.327 0.419 1.00 1.59 N ATOM 44 CA GLU A 4 4.524 -9.783 -0.495 1.00 1.64 C ATOM 45 C GLU A 4 4.805 -8.973 -1.778 1.00 1.76 C ATOM 46 O GLU A 4 5.433 -9.393 -2.732 1.00 2.23 O ATOM 47 CB GLU A 4 4.224 -11.280 -0.826 1.00 2.05 C ATOM 48 CG GLU A 4 3.037 -11.450 -1.858 1.00 1.85 C ATOM 49 CD GLU A 4 1.723 -10.859 -1.434 1.00 2.34 C ATOM 50 OE1 GLU A 4 1.258 -11.185 -0.359 1.00 3.10 O ATOM 51 OE2 GLU A 4 1.171 -10.086 -2.189 1.00 2.41 O ATOM 0 H GLU A 4 2.619 -9.965 0.502 1.00 1.59 H new ATOM 0 HA GLU A 4 5.453 -9.619 0.051 1.00 1.64 H new ATOM 0 HB2 GLU A 4 5.122 -11.745 -1.232 1.00 2.05 H new ATOM 0 HB3 GLU A 4 3.979 -11.809 0.095 1.00 2.05 H new ATOM 0 HG2 GLU A 4 3.332 -10.995 -2.803 1.00 1.85 H new ATOM 0 HG3 GLU A 4 2.893 -12.514 -2.048 1.00 1.85 H new ATOM 58 N GLN A 5 4.315 -7.778 -1.733 1.00 1.72 N ATOM 59 CA GLN A 5 4.465 -6.801 -2.827 1.00 1.79 C ATOM 60 C GLN A 5 5.299 -5.662 -2.211 1.00 1.58 C ATOM 61 O GLN A 5 6.065 -5.057 -2.929 1.00 1.58 O ATOM 62 CB GLN A 5 3.044 -6.400 -3.254 1.00 2.08 C ATOM 63 CG GLN A 5 3.143 -5.540 -4.558 1.00 0.64 C ATOM 64 CD GLN A 5 2.082 -5.944 -5.570 1.00 1.27 C ATOM 65 OE1 GLN A 5 1.136 -5.137 -5.847 1.00 1.80 O flip ATOM 66 NE2 GLN A 5 2.071 -7.005 -6.142 1.00 2.10 N flip ATOM 0 H GLN A 5 3.787 -7.422 -0.936 1.00 1.72 H new ATOM 0 HA GLN A 5 4.970 -7.153 -3.727 1.00 1.79 H new ATOM 0 HB2 GLN A 5 2.437 -7.288 -3.431 1.00 2.08 H new ATOM 0 HB3 GLN A 5 2.556 -5.832 -2.462 1.00 2.08 H new ATOM 0 HG2 GLN A 5 3.028 -4.485 -4.310 1.00 0.64 H new ATOM 0 HG3 GLN A 5 4.133 -5.658 -4.999 1.00 0.64 H new ATOM 0 HE21 GLN A 5 2.804 -7.690 -5.959 1.00 2.10 H new ATOM 0 HE22 GLN A 5 1.329 -7.217 -6.809 1.00 2.10 H new ATOM 75 N CYS A 6 5.172 -5.366 -0.931 1.00 1.63 N ATOM 76 CA CYS A 6 6.019 -4.253 -0.385 1.00 1.70 C ATOM 77 C CYS A 6 6.603 -4.545 1.009 1.00 1.71 C ATOM 78 O CYS A 6 7.627 -4.050 1.429 1.00 2.09 O ATOM 79 CB CYS A 6 5.153 -3.030 -0.367 1.00 1.46 C ATOM 80 SG CYS A 6 5.676 -1.690 -1.461 1.00 2.30 S ATOM 0 H CYS A 6 4.547 -5.825 -0.269 1.00 1.63 H new ATOM 0 HA CYS A 6 6.894 -4.121 -1.021 1.00 1.70 H new ATOM 0 HB2 CYS A 6 4.138 -3.321 -0.637 1.00 1.46 H new ATOM 0 HB3 CYS A 6 5.114 -2.648 0.653 1.00 1.46 H new ATOM 86 N CYS A 7 5.913 -5.396 1.697 1.00 1.50 N ATOM 87 CA CYS A 7 6.281 -5.817 3.077 1.00 1.58 C ATOM 88 C CYS A 7 6.626 -7.321 2.987 1.00 2.33 C ATOM 89 O CYS A 7 6.132 -8.175 3.692 1.00 3.30 O ATOM 90 CB CYS A 7 5.044 -5.455 3.903 1.00 1.21 C ATOM 91 SG CYS A 7 5.012 -5.964 5.639 1.00 1.55 S ATOM 0 H CYS A 7 5.066 -5.842 1.345 1.00 1.50 H new ATOM 0 HA CYS A 7 7.147 -5.345 3.541 1.00 1.58 H new ATOM 0 HB2 CYS A 7 4.923 -4.372 3.869 1.00 1.21 H new ATOM 0 HB3 CYS A 7 4.174 -5.888 3.411 1.00 1.21 H new ATOM 97 N THR A 8 7.498 -7.480 2.030 1.00 1.99 N ATOM 98 CA THR A 8 8.176 -8.743 1.517 1.00 2.32 C ATOM 99 C THR A 8 8.153 -8.680 -0.024 1.00 2.73 C ATOM 100 O THR A 8 7.580 -9.494 -0.708 1.00 3.93 O ATOM 101 CB THR A 8 7.426 -10.013 2.012 1.00 2.72 C ATOM 102 OG1 THR A 8 7.844 -10.087 3.359 1.00 2.88 O ATOM 103 CG2 THR A 8 8.051 -11.302 1.552 1.00 2.79 C ATOM 0 H THR A 8 7.818 -6.668 1.502 1.00 1.99 H new ATOM 0 HA THR A 8 9.198 -8.802 1.890 1.00 2.32 H new ATOM 0 HB THR A 8 6.378 -9.932 1.722 1.00 2.72 H new ATOM 0 HG1 THR A 8 7.233 -9.566 3.920 1.00 2.88 H new ATOM 0 HG21 THR A 8 7.474 -12.143 1.936 1.00 2.79 H new ATOM 0 HG22 THR A 8 8.059 -11.334 0.463 1.00 2.79 H new ATOM 0 HG23 THR A 8 9.074 -11.364 1.924 1.00 2.79 H new ATOM 111 N SER A 9 8.817 -7.660 -0.506 1.00 2.09 N ATOM 112 CA SER A 9 9.004 -7.272 -1.973 1.00 2.16 C ATOM 113 C SER A 9 8.856 -5.725 -2.059 1.00 2.04 C ATOM 114 O SER A 9 8.814 -5.111 -1.010 1.00 2.39 O ATOM 115 CB SER A 9 7.930 -7.929 -2.888 1.00 2.31 C ATOM 116 OG SER A 9 8.260 -7.464 -4.199 1.00 1.91 O ATOM 0 H SER A 9 9.291 -7.005 0.116 1.00 2.09 H new ATOM 0 HA SER A 9 9.981 -7.614 -2.314 1.00 2.16 H new ATOM 0 HB2 SER A 9 7.967 -9.017 -2.829 1.00 2.31 H new ATOM 0 HB3 SER A 9 6.923 -7.629 -2.600 1.00 2.31 H new ATOM 0 HG SER A 9 7.626 -7.836 -4.847 1.00 1.91 H new ATOM 122 N ILE A 10 8.786 -5.138 -3.220 1.00 1.93 N ATOM 123 CA ILE A 10 8.651 -3.660 -3.406 1.00 1.82 C ATOM 124 C ILE A 10 7.582 -3.207 -4.392 1.00 1.81 C ATOM 125 O ILE A 10 7.363 -3.716 -5.474 1.00 2.37 O ATOM 126 CB ILE A 10 10.016 -3.035 -3.883 1.00 1.91 C ATOM 127 CG1 ILE A 10 10.905 -2.893 -2.646 1.00 2.05 C ATOM 128 CG2 ILE A 10 9.792 -1.610 -4.545 1.00 1.54 C ATOM 129 CD1 ILE A 10 12.335 -2.414 -3.013 1.00 2.12 C ATOM 0 H ILE A 10 8.819 -5.653 -4.100 1.00 1.93 H new ATOM 0 HA ILE A 10 8.347 -3.309 -2.420 1.00 1.82 H new ATOM 0 HB ILE A 10 10.477 -3.677 -4.634 1.00 1.91 H new ATOM 0 HG12 ILE A 10 10.452 -2.185 -1.953 1.00 2.05 H new ATOM 0 HG13 ILE A 10 10.964 -3.851 -2.130 1.00 2.05 H new ATOM 0 HG21 ILE A 10 10.751 -1.203 -4.865 1.00 1.54 H new ATOM 0 HG22 ILE A 10 9.134 -1.709 -5.408 1.00 1.54 H new ATOM 0 HG23 ILE A 10 9.337 -0.938 -3.817 1.00 1.54 H new ATOM 0 HD11 ILE A 10 12.933 -2.326 -2.106 1.00 2.12 H new ATOM 0 HD12 ILE A 10 12.799 -3.135 -3.685 1.00 2.12 H new ATOM 0 HD13 ILE A 10 12.278 -1.443 -3.506 1.00 2.12 H new ATOM 141 N CYS A 11 6.954 -2.196 -3.916 1.00 1.17 N ATOM 142 CA CYS A 11 5.873 -1.513 -4.635 1.00 0.99 C ATOM 143 C CYS A 11 6.001 0.041 -4.500 1.00 0.95 C ATOM 144 O CYS A 11 6.827 0.649 -3.843 1.00 1.59 O ATOM 145 CB CYS A 11 4.539 -2.048 -4.064 1.00 0.82 C ATOM 146 SG CYS A 11 3.907 -1.299 -2.548 1.00 1.17 S ATOM 0 H CYS A 11 7.159 -1.791 -3.002 1.00 1.17 H new ATOM 0 HA CYS A 11 5.923 -1.718 -5.704 1.00 0.99 H new ATOM 0 HB2 CYS A 11 3.777 -1.936 -4.835 1.00 0.82 H new ATOM 0 HB3 CYS A 11 4.657 -3.117 -3.885 1.00 0.82 H new ATOM 152 N SER A 12 5.078 0.581 -5.208 1.00 0.98 N ATOM 153 CA SER A 12 4.814 2.069 -5.387 1.00 0.95 C ATOM 154 C SER A 12 3.503 2.677 -4.865 1.00 0.95 C ATOM 155 O SER A 12 2.569 1.968 -4.578 1.00 1.55 O ATOM 156 CB SER A 12 4.929 2.362 -6.882 1.00 1.68 C ATOM 157 OG SER A 12 4.688 3.759 -6.930 1.00 1.42 O ATOM 0 H SER A 12 4.415 0.012 -5.734 1.00 0.98 H new ATOM 0 HA SER A 12 5.556 2.548 -4.748 1.00 0.95 H new ATOM 0 HB2 SER A 12 5.913 2.104 -7.273 1.00 1.68 H new ATOM 0 HB3 SER A 12 4.198 1.802 -7.465 1.00 1.68 H new ATOM 0 HG SER A 12 4.245 3.986 -7.774 1.00 1.42 H new ATOM 163 N LEU A 13 3.452 3.978 -4.771 1.00 0.51 N ATOM 164 CA LEU A 13 2.224 4.701 -4.281 1.00 0.52 C ATOM 165 C LEU A 13 1.083 4.288 -5.202 1.00 0.36 C ATOM 166 O LEU A 13 0.087 3.762 -4.751 1.00 0.49 O ATOM 167 CB LEU A 13 2.547 6.221 -4.341 1.00 0.58 C ATOM 168 CG LEU A 13 1.328 7.085 -3.990 1.00 0.78 C ATOM 169 CD1 LEU A 13 0.884 6.801 -2.558 1.00 1.52 C ATOM 170 CD2 LEU A 13 1.766 8.545 -4.055 1.00 0.56 C ATOM 0 H LEU A 13 4.227 4.593 -5.018 1.00 0.51 H new ATOM 0 HA LEU A 13 1.935 4.462 -3.258 1.00 0.52 H new ATOM 0 HB2 LEU A 13 3.361 6.446 -3.651 1.00 0.58 H new ATOM 0 HB3 LEU A 13 2.897 6.478 -5.341 1.00 0.58 H new ATOM 0 HG LEU A 13 0.511 6.870 -4.679 1.00 0.78 H new ATOM 0 HD11 LEU A 13 0.019 7.418 -2.316 1.00 1.52 H new ATOM 0 HD12 LEU A 13 0.618 5.748 -2.462 1.00 1.52 H new ATOM 0 HD13 LEU A 13 1.698 7.033 -1.872 1.00 1.52 H new ATOM 0 HD21 LEU A 13 0.922 9.189 -3.810 1.00 0.56 H new ATOM 0 HD22 LEU A 13 2.571 8.715 -3.341 1.00 0.56 H new ATOM 0 HD23 LEU A 13 2.118 8.775 -5.061 1.00 0.56 H new ATOM 182 N TYR A 14 1.279 4.501 -6.474 1.00 0.23 N ATOM 183 CA TYR A 14 0.194 4.110 -7.447 1.00 0.44 C ATOM 184 C TYR A 14 -0.092 2.617 -7.241 1.00 0.38 C ATOM 185 O TYR A 14 -1.092 2.085 -7.684 1.00 0.41 O ATOM 186 CB TYR A 14 0.623 4.390 -8.938 1.00 0.65 C ATOM 187 CG TYR A 14 2.108 4.646 -9.076 1.00 0.67 C ATOM 188 CD1 TYR A 14 2.622 5.829 -8.607 1.00 1.80 C ATOM 189 CD2 TYR A 14 2.939 3.712 -9.640 1.00 1.19 C ATOM 190 CE1 TYR A 14 3.968 6.077 -8.696 1.00 1.93 C ATOM 191 CE2 TYR A 14 4.290 3.964 -9.728 1.00 1.17 C ATOM 192 CZ TYR A 14 4.803 5.146 -9.254 1.00 0.93 C ATOM 193 OH TYR A 14 6.152 5.384 -9.310 1.00 1.11 O ATOM 0 H TYR A 14 2.116 4.917 -6.884 1.00 0.23 H new ATOM 0 HA TYR A 14 -0.700 4.706 -7.262 1.00 0.44 H new ATOM 0 HB2 TYR A 14 0.345 3.538 -9.559 1.00 0.65 H new ATOM 0 HB3 TYR A 14 0.073 5.252 -9.315 1.00 0.65 H new ATOM 0 HD1 TYR A 14 1.966 6.566 -8.167 1.00 1.80 H new ATOM 0 HD2 TYR A 14 2.535 2.783 -10.014 1.00 1.19 H new ATOM 0 HE1 TYR A 14 4.370 7.008 -8.325 1.00 1.93 H new ATOM 0 HE2 TYR A 14 4.947 3.230 -10.171 1.00 1.17 H new ATOM 0 HH TYR A 14 6.601 4.624 -9.735 1.00 1.11 H new ATOM 203 N GLN A 15 0.812 1.930 -6.572 1.00 0.29 N ATOM 204 CA GLN A 15 0.524 0.491 -6.350 1.00 0.21 C ATOM 205 C GLN A 15 -0.326 0.413 -5.062 1.00 0.31 C ATOM 206 O GLN A 15 -1.250 -0.361 -4.988 1.00 0.68 O ATOM 207 CB GLN A 15 1.884 -0.263 -6.294 1.00 0.23 C ATOM 208 CG GLN A 15 2.079 -1.036 -7.659 1.00 0.75 C ATOM 209 CD GLN A 15 0.922 -2.001 -7.863 1.00 2.09 C ATOM 210 OE1 GLN A 15 0.613 -2.770 -6.992 1.00 3.14 O ATOM 211 NE2 GLN A 15 0.240 -2.029 -8.945 1.00 2.54 N ATOM 0 H GLN A 15 1.688 2.288 -6.192 1.00 0.29 H new ATOM 0 HA GLN A 15 -0.048 0.011 -7.145 1.00 0.21 H new ATOM 0 HB2 GLN A 15 2.702 0.440 -6.136 1.00 0.23 H new ATOM 0 HB3 GLN A 15 1.897 -0.961 -5.457 1.00 0.23 H new ATOM 0 HG2 GLN A 15 2.127 -0.328 -8.487 1.00 0.75 H new ATOM 0 HG3 GLN A 15 3.023 -1.580 -7.650 1.00 0.75 H new ATOM 0 HE21 GLN A 15 0.469 -1.393 -9.709 1.00 2.54 H new ATOM 0 HE22 GLN A 15 -0.533 -2.687 -9.044 1.00 2.54 H new ATOM 220 N LEU A 16 -0.017 1.191 -4.076 1.00 0.32 N ATOM 221 CA LEU A 16 -0.808 1.211 -2.789 1.00 0.36 C ATOM 222 C LEU A 16 -2.301 1.324 -3.215 1.00 0.44 C ATOM 223 O LEU A 16 -3.201 0.654 -2.742 1.00 0.47 O ATOM 224 CB LEU A 16 -0.403 2.446 -1.901 1.00 0.45 C ATOM 225 CG LEU A 16 0.720 2.144 -0.872 1.00 0.71 C ATOM 226 CD1 LEU A 16 0.212 1.182 0.212 1.00 1.99 C ATOM 227 CD2 LEU A 16 1.888 1.452 -1.554 1.00 0.80 C ATOM 0 H LEU A 16 0.771 1.839 -4.092 1.00 0.32 H new ATOM 0 HA LEU A 16 -0.619 0.317 -2.194 1.00 0.36 H new ATOM 0 HB2 LEU A 16 -0.076 3.257 -2.552 1.00 0.45 H new ATOM 0 HB3 LEU A 16 -1.285 2.801 -1.367 1.00 0.45 H new ATOM 0 HG LEU A 16 1.026 3.095 -0.437 1.00 0.71 H new ATOM 0 HD11 LEU A 16 1.012 0.981 0.924 1.00 1.99 H new ATOM 0 HD12 LEU A 16 -0.633 1.634 0.732 1.00 1.99 H new ATOM 0 HD13 LEU A 16 -0.105 0.247 -0.251 1.00 1.99 H new ATOM 0 HD21 LEU A 16 2.668 1.246 -0.821 1.00 0.80 H new ATOM 0 HD22 LEU A 16 1.548 0.515 -1.995 1.00 0.80 H new ATOM 0 HD23 LEU A 16 2.287 2.098 -2.336 1.00 0.80 H new ATOM 239 N GLU A 17 -2.482 2.230 -4.134 1.00 0.44 N ATOM 240 CA GLU A 17 -3.842 2.533 -4.742 1.00 0.49 C ATOM 241 C GLU A 17 -4.586 1.242 -5.219 1.00 0.54 C ATOM 242 O GLU A 17 -5.794 1.110 -5.219 1.00 0.57 O ATOM 243 CB GLU A 17 -3.596 3.511 -5.920 1.00 0.61 C ATOM 244 CG GLU A 17 -2.869 4.774 -5.353 1.00 1.23 C ATOM 245 CD GLU A 17 -2.483 5.858 -6.346 1.00 1.53 C ATOM 246 OE1 GLU A 17 -2.865 5.774 -7.499 1.00 1.20 O ATOM 247 OE2 GLU A 17 -1.791 6.726 -5.847 1.00 2.56 O ATOM 0 H GLU A 17 -1.726 2.801 -4.512 1.00 0.44 H new ATOM 0 HA GLU A 17 -4.495 2.978 -3.991 1.00 0.49 H new ATOM 0 HB2 GLU A 17 -2.989 3.035 -6.690 1.00 0.61 H new ATOM 0 HB3 GLU A 17 -4.540 3.792 -6.386 1.00 0.61 H new ATOM 0 HG2 GLU A 17 -3.512 5.223 -4.596 1.00 1.23 H new ATOM 0 HG3 GLU A 17 -1.963 4.443 -4.845 1.00 1.23 H new ATOM 254 N ASN A 18 -3.790 0.293 -5.622 1.00 0.85 N ATOM 255 CA ASN A 18 -4.250 -1.047 -6.131 1.00 0.97 C ATOM 256 C ASN A 18 -4.739 -1.991 -4.982 1.00 1.09 C ATOM 257 O ASN A 18 -5.293 -3.043 -5.240 1.00 1.44 O ATOM 258 CB ASN A 18 -3.006 -1.572 -6.924 1.00 0.85 C ATOM 259 CG ASN A 18 -3.127 -2.860 -7.690 1.00 1.18 C ATOM 260 OD1 ASN A 18 -2.207 -3.222 -8.384 1.00 0.91 O ATOM 261 ND2 ASN A 18 -4.166 -3.610 -7.641 1.00 1.84 N ATOM 0 H ASN A 18 -2.775 0.393 -5.621 1.00 0.85 H new ATOM 0 HA ASN A 18 -5.134 -0.993 -6.766 1.00 0.97 H new ATOM 0 HB2 ASN A 18 -2.712 -0.795 -7.629 1.00 0.85 H new ATOM 0 HB3 ASN A 18 -2.186 -1.685 -6.215 1.00 0.85 H new ATOM 0 HD21 ASN A 18 -4.194 -4.478 -8.177 1.00 1.84 H new ATOM 0 HD22 ASN A 18 -4.964 -3.339 -7.066 1.00 1.84 H new ATOM 268 N TYR A 19 -4.517 -1.593 -3.760 1.00 0.86 N ATOM 269 CA TYR A 19 -4.927 -2.384 -2.532 1.00 0.99 C ATOM 270 C TYR A 19 -6.019 -1.608 -1.763 1.00 0.90 C ATOM 271 O TYR A 19 -6.983 -2.141 -1.260 1.00 0.98 O ATOM 272 CB TYR A 19 -3.706 -2.576 -1.572 1.00 1.09 C ATOM 273 CG TYR A 19 -2.380 -2.629 -2.323 1.00 1.09 C ATOM 274 CD1 TYR A 19 -2.283 -3.247 -3.544 1.00 0.89 C ATOM 275 CD2 TYR A 19 -1.261 -2.039 -1.781 1.00 2.20 C ATOM 276 CE1 TYR A 19 -1.087 -3.276 -4.223 1.00 1.38 C ATOM 277 CE2 TYR A 19 -0.065 -2.074 -2.467 1.00 2.40 C ATOM 278 CZ TYR A 19 0.021 -2.688 -3.679 1.00 1.81 C ATOM 279 OH TYR A 19 1.212 -2.725 -4.352 1.00 2.32 O ATOM 0 H TYR A 19 -4.048 -0.714 -3.539 1.00 0.86 H new ATOM 0 HA TYR A 19 -5.298 -3.356 -2.858 1.00 0.99 H new ATOM 0 HB2 TYR A 19 -3.681 -1.758 -0.852 1.00 1.09 H new ATOM 0 HB3 TYR A 19 -3.836 -3.497 -1.003 1.00 1.09 H new ATOM 0 HD1 TYR A 19 -3.155 -3.716 -3.977 1.00 0.89 H new ATOM 0 HD2 TYR A 19 -1.319 -1.549 -0.820 1.00 2.20 H new ATOM 0 HE1 TYR A 19 -1.023 -3.763 -5.185 1.00 1.38 H new ATOM 0 HE2 TYR A 19 0.811 -1.610 -2.039 1.00 2.40 H new ATOM 0 HH TYR A 19 1.057 -3.017 -5.275 1.00 2.32 H new ATOM 289 N CYS A 20 -5.796 -0.333 -1.680 1.00 0.82 N ATOM 290 CA CYS A 20 -6.728 0.579 -0.979 1.00 0.95 C ATOM 291 C CYS A 20 -7.353 1.694 -1.869 1.00 0.45 C ATOM 292 O CYS A 20 -6.706 2.601 -2.354 1.00 0.66 O ATOM 293 CB CYS A 20 -5.898 1.083 0.183 1.00 1.69 C ATOM 294 SG CYS A 20 -6.805 1.671 1.637 1.00 2.63 S ATOM 0 H CYS A 20 -4.980 0.128 -2.082 1.00 0.82 H new ATOM 0 HA CYS A 20 -7.637 0.073 -0.654 1.00 0.95 H new ATOM 0 HB2 CYS A 20 -5.232 0.280 0.499 1.00 1.69 H new ATOM 0 HB3 CYS A 20 -5.268 1.896 -0.177 1.00 1.69 H new ATOM 300 N ASN A 21 -8.634 1.557 -2.037 1.00 0.97 N ATOM 301 CA ASN A 21 -9.469 2.504 -2.856 1.00 0.82 C ATOM 302 C ASN A 21 -10.575 3.233 -2.023 1.00 1.58 C ATOM 303 O ASN A 21 -11.749 2.900 -1.991 1.00 1.78 O ATOM 304 CB ASN A 21 -10.060 1.651 -4.021 1.00 0.78 C ATOM 305 CG ASN A 21 -10.978 0.559 -3.508 1.00 1.96 C ATOM 306 OD1 ASN A 21 -10.617 -0.304 -2.747 1.00 2.04 O ATOM 307 ND2 ASN A 21 -12.206 0.518 -3.880 1.00 3.49 N ATOM 0 H ASN A 21 -9.170 0.794 -1.624 1.00 0.97 H new ATOM 0 HA ASN A 21 -8.857 3.322 -3.236 1.00 0.82 H new ATOM 0 HB2 ASN A 21 -10.611 2.299 -4.703 1.00 0.78 H new ATOM 0 HB3 ASN A 21 -9.247 1.204 -4.593 1.00 0.78 H new ATOM 0 HD21 ASN A 21 -12.820 -0.219 -3.532 1.00 3.49 H new ATOM 0 HD22 ASN A 21 -12.568 1.222 -4.523 1.00 3.49 H new ATOM 315 N PHE B 1 6.558 7.489 -7.382 1.00 2.98 N ATOM 316 CA PHE B 1 7.158 7.160 -6.050 1.00 2.18 C ATOM 317 C PHE B 1 7.115 5.648 -5.708 1.00 2.63 C ATOM 318 O PHE B 1 6.125 5.127 -5.236 1.00 2.72 O ATOM 319 CB PHE B 1 6.401 7.969 -4.960 1.00 0.81 C ATOM 320 CG PHE B 1 6.970 7.721 -3.540 1.00 1.27 C ATOM 321 CD1 PHE B 1 8.209 7.139 -3.306 1.00 2.96 C ATOM 322 CD2 PHE B 1 6.214 8.095 -2.449 1.00 1.77 C ATOM 323 CE1 PHE B 1 8.672 6.938 -2.024 1.00 4.29 C ATOM 324 CE2 PHE B 1 6.675 7.896 -1.163 1.00 3.13 C ATOM 325 CZ PHE B 1 7.904 7.316 -0.950 1.00 4.23 C ATOM 0 H1 PHE B 1 7.239 8.040 -7.943 1.00 2.98 H new ATOM 0 H2 PHE B 1 6.326 6.609 -7.885 1.00 2.98 H new ATOM 0 H3 PHE B 1 5.691 8.047 -7.244 1.00 2.98 H new ATOM 0 HA PHE B 1 8.213 7.431 -6.087 1.00 2.18 H new ATOM 0 HB2 PHE B 1 6.462 9.032 -5.192 1.00 0.81 H new ATOM 0 HB3 PHE B 1 5.345 7.699 -4.978 1.00 0.81 H new ATOM 0 HD1 PHE B 1 8.821 6.839 -4.144 1.00 2.96 H new ATOM 0 HD2 PHE B 1 5.247 8.550 -2.603 1.00 1.77 H new ATOM 0 HE1 PHE B 1 9.638 6.483 -1.864 1.00 4.29 H new ATOM 0 HE2 PHE B 1 6.069 8.197 -0.321 1.00 3.13 H new ATOM 0 HZ PHE B 1 8.263 7.159 0.056 1.00 4.23 H new ATOM 335 N VAL B 2 8.193 4.961 -5.945 1.00 3.32 N ATOM 336 CA VAL B 2 8.282 3.505 -5.659 1.00 3.87 C ATOM 337 C VAL B 2 8.655 3.217 -4.184 1.00 2.97 C ATOM 338 O VAL B 2 9.665 2.639 -3.850 1.00 3.23 O ATOM 339 CB VAL B 2 9.324 2.872 -6.607 1.00 4.95 C ATOM 340 CG1 VAL B 2 8.821 2.922 -8.059 1.00 6.25 C ATOM 341 CG2 VAL B 2 10.680 3.611 -6.574 1.00 4.85 C ATOM 0 H VAL B 2 9.044 5.362 -6.338 1.00 3.32 H new ATOM 0 HA VAL B 2 7.299 3.064 -5.827 1.00 3.87 H new ATOM 0 HB VAL B 2 9.462 1.847 -6.263 1.00 4.95 H new ATOM 0 HG11 VAL B 2 9.565 2.473 -8.717 1.00 6.25 H new ATOM 0 HG12 VAL B 2 7.885 2.370 -8.139 1.00 6.25 H new ATOM 0 HG13 VAL B 2 8.657 3.959 -8.352 1.00 6.25 H new ATOM 0 HG21 VAL B 2 11.376 3.125 -7.258 1.00 4.85 H new ATOM 0 HG22 VAL B 2 10.537 4.648 -6.878 1.00 4.85 H new ATOM 0 HG23 VAL B 2 11.086 3.582 -5.563 1.00 4.85 H new ATOM 351 N ASN B 3 7.748 3.670 -3.379 1.00 2.40 N ATOM 352 CA ASN B 3 7.752 3.590 -1.867 1.00 1.90 C ATOM 353 C ASN B 3 8.891 2.843 -1.144 1.00 0.97 C ATOM 354 O ASN B 3 9.582 3.407 -0.323 1.00 1.08 O ATOM 355 CB ASN B 3 6.361 3.011 -1.501 1.00 3.22 C ATOM 356 CG ASN B 3 5.268 3.881 -2.090 1.00 3.76 C ATOM 357 OD1 ASN B 3 4.111 3.551 -2.078 1.00 4.61 O ATOM 358 ND2 ASN B 3 5.530 5.017 -2.635 1.00 3.36 N ATOM 0 H ASN B 3 6.916 4.142 -3.732 1.00 2.40 H new ATOM 0 HA ASN B 3 7.953 4.596 -1.500 1.00 1.90 H new ATOM 0 HB2 ASN B 3 6.270 1.993 -1.879 1.00 3.22 H new ATOM 0 HB3 ASN B 3 6.253 2.960 -0.418 1.00 3.22 H new ATOM 0 HD21 ASN B 3 4.775 5.581 -3.026 1.00 3.36 H new ATOM 0 HD22 ASN B 3 6.492 5.353 -2.676 1.00 3.36 H new ATOM 365 N GLN B 4 8.975 1.607 -1.514 1.00 1.30 N ATOM 366 CA GLN B 4 9.931 0.540 -1.072 1.00 1.14 C ATOM 367 C GLN B 4 9.281 -0.474 -0.093 1.00 0.99 C ATOM 368 O GLN B 4 8.494 -1.301 -0.506 1.00 1.42 O ATOM 369 CB GLN B 4 11.203 1.213 -0.417 1.00 1.01 C ATOM 370 CG GLN B 4 11.984 2.083 -1.459 1.00 1.64 C ATOM 371 CD GLN B 4 12.624 1.235 -2.541 1.00 3.06 C ATOM 372 OE1 GLN B 4 13.633 0.597 -2.374 1.00 4.12 O ATOM 373 NE2 GLN B 4 12.079 1.180 -3.697 1.00 3.30 N ATOM 0 H GLN B 4 8.323 1.240 -2.207 1.00 1.30 H new ATOM 0 HA GLN B 4 10.227 -0.029 -1.953 1.00 1.14 H new ATOM 0 HB2 GLN B 4 10.896 1.836 0.423 1.00 1.01 H new ATOM 0 HB3 GLN B 4 11.861 0.441 -0.018 1.00 1.01 H new ATOM 0 HG2 GLN B 4 11.302 2.800 -1.916 1.00 1.64 H new ATOM 0 HG3 GLN B 4 12.755 2.658 -0.946 1.00 1.64 H new ATOM 0 HE21 GLN B 4 11.224 1.704 -3.883 1.00 3.30 H new ATOM 0 HE22 GLN B 4 12.500 0.612 -4.433 1.00 3.30 H new ATOM 382 N HIS B 5 9.615 -0.336 1.157 1.00 0.45 N ATOM 383 CA HIS B 5 9.113 -1.225 2.266 1.00 0.50 C ATOM 384 C HIS B 5 8.247 -0.682 3.446 1.00 0.58 C ATOM 385 O HIS B 5 8.698 -0.581 4.572 1.00 0.75 O ATOM 386 CB HIS B 5 10.364 -1.934 2.850 1.00 0.74 C ATOM 387 CG HIS B 5 11.039 -2.835 1.834 1.00 1.16 C ATOM 388 ND1 HIS B 5 10.428 -3.695 1.099 1.00 1.81 N ATOM 389 CD2 HIS B 5 12.365 -2.961 1.483 1.00 1.20 C ATOM 390 CE1 HIS B 5 11.290 -4.312 0.350 1.00 2.09 C ATOM 391 NE2 HIS B 5 12.508 -3.886 0.559 1.00 1.70 N ATOM 0 H HIS B 5 10.249 0.394 1.481 1.00 0.45 H new ATOM 0 HA HIS B 5 8.367 -1.838 1.760 1.00 0.50 H new ATOM 0 HB2 HIS B 5 11.075 -1.184 3.197 1.00 0.74 H new ATOM 0 HB3 HIS B 5 10.073 -2.524 3.719 1.00 0.74 H new ATOM 0 HD1 HIS B 5 9.422 -3.866 1.104 1.00 1.81 H new ATOM 0 HD2 HIS B 5 13.173 -2.382 1.906 1.00 1.20 H new ATOM 0 HE1 HIS B 5 11.032 -5.084 -0.360 1.00 2.09 H new ATOM 399 N LEU B 6 7.016 -0.338 3.198 1.00 0.61 N ATOM 400 CA LEU B 6 6.148 0.177 4.324 1.00 0.83 C ATOM 401 C LEU B 6 5.385 -1.108 4.776 1.00 0.78 C ATOM 402 O LEU B 6 4.876 -1.826 3.933 1.00 0.55 O ATOM 403 CB LEU B 6 5.189 1.297 3.763 1.00 0.93 C ATOM 404 CG LEU B 6 5.922 2.609 3.361 1.00 1.07 C ATOM 405 CD1 LEU B 6 7.029 2.376 2.330 1.00 1.51 C ATOM 406 CD2 LEU B 6 4.903 3.529 2.687 1.00 1.81 C ATOM 0 H LEU B 6 6.567 -0.385 2.284 1.00 0.61 H new ATOM 0 HA LEU B 6 6.682 0.641 5.153 1.00 0.83 H new ATOM 0 HB2 LEU B 6 4.660 0.907 2.894 1.00 0.93 H new ATOM 0 HB3 LEU B 6 4.437 1.529 4.517 1.00 0.93 H new ATOM 0 HG LEU B 6 6.361 3.026 4.267 1.00 1.07 H new ATOM 0 HD11 LEU B 6 7.506 3.326 2.087 1.00 1.51 H new ATOM 0 HD12 LEU B 6 7.771 1.692 2.742 1.00 1.51 H new ATOM 0 HD13 LEU B 6 6.599 1.944 1.426 1.00 1.51 H new ATOM 0 HD21 LEU B 6 5.390 4.459 2.394 1.00 1.81 H new ATOM 0 HD22 LEU B 6 4.498 3.037 1.803 1.00 1.81 H new ATOM 0 HD23 LEU B 6 4.094 3.748 3.383 1.00 1.81 H new ATOM 418 N CYS B 7 5.312 -1.380 6.053 1.00 1.04 N ATOM 419 CA CYS B 7 4.604 -2.620 6.559 1.00 1.12 C ATOM 420 C CYS B 7 3.447 -2.500 7.594 1.00 1.21 C ATOM 421 O CYS B 7 2.446 -3.173 7.467 1.00 1.05 O ATOM 422 CB CYS B 7 5.716 -3.526 7.109 1.00 1.17 C ATOM 423 SG CYS B 7 5.221 -5.197 7.598 1.00 1.62 S ATOM 0 H CYS B 7 5.715 -0.795 6.785 1.00 1.04 H new ATOM 0 HA CYS B 7 4.047 -3.000 5.703 1.00 1.12 H new ATOM 0 HB2 CYS B 7 6.496 -3.608 6.352 1.00 1.17 H new ATOM 0 HB3 CYS B 7 6.161 -3.034 7.974 1.00 1.17 H new ATOM 429 N GLY B 8 3.597 -1.666 8.589 1.00 2.24 N ATOM 430 CA GLY B 8 2.505 -1.503 9.641 1.00 2.52 C ATOM 431 C GLY B 8 1.867 -0.124 9.617 1.00 2.40 C ATOM 432 O GLY B 8 1.260 0.263 8.641 1.00 2.18 O ATOM 0 H GLY B 8 4.422 -1.083 8.734 1.00 2.24 H new ATOM 0 HA2 GLY B 8 1.735 -2.258 9.479 1.00 2.52 H new ATOM 0 HA3 GLY B 8 2.928 -1.686 10.629 1.00 2.52 H new ATOM 436 N ASP B 9 2.003 0.599 10.677 1.00 2.58 N ATOM 437 CA ASP B 9 1.432 1.974 10.773 1.00 2.53 C ATOM 438 C ASP B 9 1.817 2.785 9.486 1.00 2.18 C ATOM 439 O ASP B 9 0.983 3.231 8.719 1.00 1.90 O ATOM 440 CB ASP B 9 2.008 2.507 12.137 1.00 2.96 C ATOM 441 CG ASP B 9 3.470 2.174 12.425 1.00 3.36 C ATOM 442 OD1 ASP B 9 4.139 1.648 11.555 1.00 2.85 O ATOM 443 OD2 ASP B 9 3.819 2.477 13.542 1.00 4.36 O ATOM 0 H ASP B 9 2.501 0.292 11.513 1.00 2.58 H new ATOM 0 HA ASP B 9 0.345 2.046 10.792 1.00 2.53 H new ATOM 0 HB2 ASP B 9 1.892 3.591 12.158 1.00 2.96 H new ATOM 0 HB3 ASP B 9 1.399 2.106 12.947 1.00 2.96 H new ATOM 448 N HIS B 10 3.085 2.921 9.260 1.00 2.23 N ATOM 449 CA HIS B 10 3.583 3.672 8.059 1.00 1.97 C ATOM 450 C HIS B 10 3.134 3.109 6.676 1.00 1.56 C ATOM 451 O HIS B 10 3.491 3.589 5.618 1.00 1.44 O ATOM 452 CB HIS B 10 5.089 3.691 8.177 1.00 2.21 C ATOM 453 CG HIS B 10 5.731 2.300 8.122 1.00 0.56 C ATOM 454 ND1 HIS B 10 6.836 2.042 7.514 1.00 1.34 N ATOM 455 CD2 HIS B 10 5.361 1.084 8.659 1.00 1.92 C ATOM 456 CE1 HIS B 10 7.141 0.786 7.648 1.00 2.57 C ATOM 457 NE2 HIS B 10 6.242 0.152 8.358 1.00 3.03 N ATOM 0 H HIS B 10 3.818 2.542 9.859 1.00 2.23 H new ATOM 0 HA HIS B 10 3.140 4.668 8.070 1.00 1.97 H new ATOM 0 HB2 HIS B 10 5.499 4.302 7.373 1.00 2.21 H new ATOM 0 HB3 HIS B 10 5.365 4.171 9.116 1.00 2.21 H new ATOM 0 HD1 HIS B 10 7.392 2.726 7.001 1.00 1.34 H new ATOM 0 HD2 HIS B 10 4.470 0.919 9.246 1.00 1.92 H new ATOM 0 HE1 HIS B 10 8.022 0.325 7.228 1.00 2.57 H new ATOM 465 N LEU B 11 2.348 2.078 6.729 1.00 1.55 N ATOM 466 CA LEU B 11 1.798 1.397 5.519 1.00 1.20 C ATOM 467 C LEU B 11 0.316 1.772 5.491 1.00 1.10 C ATOM 468 O LEU B 11 -0.205 2.278 4.514 1.00 0.82 O ATOM 469 CB LEU B 11 2.001 -0.104 5.675 1.00 1.42 C ATOM 470 CG LEU B 11 1.212 -0.812 4.591 1.00 1.37 C ATOM 471 CD1 LEU B 11 1.604 -0.286 3.218 1.00 1.20 C ATOM 472 CD2 LEU B 11 1.602 -2.244 4.665 1.00 1.51 C ATOM 0 H LEU B 11 2.046 1.655 7.607 1.00 1.55 H new ATOM 0 HA LEU B 11 2.284 1.693 4.589 1.00 1.20 H new ATOM 0 HB2 LEU B 11 3.059 -0.353 5.597 1.00 1.42 H new ATOM 0 HB3 LEU B 11 1.668 -0.431 6.660 1.00 1.42 H new ATOM 0 HG LEU B 11 0.142 -0.657 4.732 1.00 1.37 H new ATOM 0 HD11 LEU B 11 1.028 -0.805 2.452 1.00 1.20 H new ATOM 0 HD12 LEU B 11 1.398 0.783 3.165 1.00 1.20 H new ATOM 0 HD13 LEU B 11 2.667 -0.459 3.052 1.00 1.20 H new ATOM 0 HD21 LEU B 11 1.063 -2.808 3.904 1.00 1.51 H new ATOM 0 HD22 LEU B 11 2.675 -2.338 4.495 1.00 1.51 H new ATOM 0 HD23 LEU B 11 1.355 -2.638 5.651 1.00 1.51 H new ATOM 484 N VAL B 12 -0.341 1.506 6.581 1.00 1.32 N ATOM 485 CA VAL B 12 -1.794 1.850 6.653 1.00 1.21 C ATOM 486 C VAL B 12 -1.983 3.335 6.311 1.00 1.08 C ATOM 487 O VAL B 12 -2.807 3.663 5.483 1.00 0.81 O ATOM 488 CB VAL B 12 -2.345 1.548 8.067 1.00 1.54 C ATOM 489 CG1 VAL B 12 -1.461 2.137 9.136 1.00 1.77 C ATOM 490 CG2 VAL B 12 -3.693 2.267 8.210 1.00 1.55 C ATOM 0 H VAL B 12 0.053 1.072 7.416 1.00 1.32 H new ATOM 0 HA VAL B 12 -2.345 1.244 5.934 1.00 1.21 H new ATOM 0 HB VAL B 12 -2.411 0.466 8.181 1.00 1.54 H new ATOM 0 HG11 VAL B 12 -1.875 1.908 10.118 1.00 1.77 H new ATOM 0 HG12 VAL B 12 -0.461 1.712 9.056 1.00 1.77 H new ATOM 0 HG13 VAL B 12 -1.407 3.218 9.009 1.00 1.77 H new ATOM 0 HG21 VAL B 12 -4.106 2.072 9.200 1.00 1.55 H new ATOM 0 HG22 VAL B 12 -3.548 3.340 8.082 1.00 1.55 H new ATOM 0 HG23 VAL B 12 -4.383 1.901 7.450 1.00 1.55 H new ATOM 500 N GLU B 13 -1.227 4.194 6.940 1.00 1.39 N ATOM 501 CA GLU B 13 -1.340 5.668 6.667 1.00 1.53 C ATOM 502 C GLU B 13 -1.418 5.917 5.155 1.00 1.31 C ATOM 503 O GLU B 13 -2.180 6.717 4.640 1.00 1.41 O ATOM 504 CB GLU B 13 -0.111 6.372 7.247 1.00 2.01 C ATOM 505 CG GLU B 13 -0.101 6.285 8.800 1.00 1.52 C ATOM 506 CD GLU B 13 1.077 7.070 9.365 1.00 2.07 C ATOM 507 OE1 GLU B 13 2.185 6.741 8.978 1.00 2.25 O ATOM 508 OE2 GLU B 13 0.780 7.952 10.146 1.00 2.96 O ATOM 0 H GLU B 13 -0.528 3.941 7.639 1.00 1.39 H new ATOM 0 HA GLU B 13 -2.245 6.060 7.132 1.00 1.53 H new ATOM 0 HB2 GLU B 13 0.796 5.917 6.848 1.00 2.01 H new ATOM 0 HB3 GLU B 13 -0.106 7.417 6.938 1.00 2.01 H new ATOM 0 HG2 GLU B 13 -1.035 6.680 9.199 1.00 1.52 H new ATOM 0 HG3 GLU B 13 -0.036 5.243 9.112 1.00 1.52 H new ATOM 515 N ALA B 14 -0.606 5.155 4.476 1.00 1.10 N ATOM 516 CA ALA B 14 -0.535 5.270 3.009 1.00 0.94 C ATOM 517 C ALA B 14 -1.729 4.634 2.296 1.00 0.70 C ATOM 518 O ALA B 14 -2.360 5.290 1.487 1.00 0.99 O ATOM 519 CB ALA B 14 0.825 4.638 2.599 1.00 0.84 C ATOM 0 H ALA B 14 0.012 4.455 4.886 1.00 1.10 H new ATOM 0 HA ALA B 14 -0.588 6.314 2.701 1.00 0.94 H new ATOM 0 HB1 ALA B 14 0.940 4.692 1.516 1.00 0.84 H new ATOM 0 HB2 ALA B 14 1.639 5.183 3.078 1.00 0.84 H new ATOM 0 HB3 ALA B 14 0.852 3.595 2.915 1.00 0.84 H new ATOM 525 N LEU B 15 -2.037 3.399 2.580 1.00 0.38 N ATOM 526 CA LEU B 15 -3.221 2.838 1.854 1.00 0.55 C ATOM 527 C LEU B 15 -4.493 3.678 2.207 1.00 0.79 C ATOM 528 O LEU B 15 -5.328 3.927 1.365 1.00 1.07 O ATOM 529 CB LEU B 15 -3.344 1.304 2.207 1.00 0.69 C ATOM 530 CG LEU B 15 -3.149 0.814 3.605 1.00 1.09 C ATOM 531 CD1 LEU B 15 -4.351 1.151 4.485 1.00 2.05 C ATOM 532 CD2 LEU B 15 -3.100 -0.698 3.530 1.00 2.02 C ATOM 0 H LEU B 15 -1.559 2.784 3.238 1.00 0.38 H new ATOM 0 HA LEU B 15 -3.105 2.908 0.772 1.00 0.55 H new ATOM 0 HB2 LEU B 15 -4.337 0.984 1.893 1.00 0.69 H new ATOM 0 HB3 LEU B 15 -2.626 0.775 1.581 1.00 0.69 H new ATOM 0 HG LEU B 15 -2.250 1.270 4.020 1.00 1.09 H new ATOM 0 HD11 LEU B 15 -4.177 0.781 5.495 1.00 2.05 H new ATOM 0 HD12 LEU B 15 -4.490 2.232 4.513 1.00 2.05 H new ATOM 0 HD13 LEU B 15 -5.245 0.681 4.075 1.00 2.05 H new ATOM 0 HD21 LEU B 15 -2.958 -1.107 4.530 1.00 2.02 H new ATOM 0 HD22 LEU B 15 -4.035 -1.072 3.114 1.00 2.02 H new ATOM 0 HD23 LEU B 15 -2.271 -1.004 2.892 1.00 2.02 H new ATOM 544 N TYR B 16 -4.623 4.123 3.427 1.00 0.72 N ATOM 545 CA TYR B 16 -5.813 4.950 3.837 1.00 1.02 C ATOM 546 C TYR B 16 -5.832 6.190 2.892 1.00 1.35 C ATOM 547 O TYR B 16 -6.840 6.519 2.293 1.00 1.82 O ATOM 548 CB TYR B 16 -5.597 5.316 5.328 1.00 0.89 C ATOM 549 CG TYR B 16 -6.821 6.028 5.930 1.00 1.59 C ATOM 550 CD1 TYR B 16 -8.022 5.365 6.082 1.00 2.81 C ATOM 551 CD2 TYR B 16 -6.740 7.343 6.342 1.00 2.15 C ATOM 552 CE1 TYR B 16 -9.117 6.011 6.638 1.00 3.46 C ATOM 553 CE2 TYR B 16 -7.842 7.977 6.896 1.00 3.01 C ATOM 554 CZ TYR B 16 -9.032 7.315 7.047 1.00 3.34 C ATOM 555 OH TYR B 16 -10.124 7.940 7.602 1.00 4.25 O ATOM 0 H TYR B 16 -3.950 3.950 4.173 1.00 0.72 H new ATOM 0 HA TYR B 16 -6.775 4.444 3.750 1.00 1.02 H new ATOM 0 HB2 TYR B 16 -5.388 4.410 5.897 1.00 0.89 H new ATOM 0 HB3 TYR B 16 -4.722 5.959 5.420 1.00 0.89 H new ATOM 0 HD1 TYR B 16 -8.110 4.336 5.766 1.00 2.81 H new ATOM 0 HD2 TYR B 16 -5.811 7.882 6.232 1.00 2.15 H new ATOM 0 HE1 TYR B 16 -10.049 5.478 6.750 1.00 3.46 H new ATOM 0 HE2 TYR B 16 -7.761 9.006 7.213 1.00 3.01 H new ATOM 0 HH TYR B 16 -10.175 8.862 7.273 1.00 4.25 H new ATOM 565 N LEU B 17 -4.691 6.833 2.807 1.00 1.12 N ATOM 566 CA LEU B 17 -4.521 8.046 1.931 1.00 1.40 C ATOM 567 C LEU B 17 -5.027 7.735 0.499 1.00 1.65 C ATOM 568 O LEU B 17 -5.932 8.387 0.019 1.00 1.95 O ATOM 569 CB LEU B 17 -3.006 8.408 1.978 1.00 1.53 C ATOM 570 CG LEU B 17 -2.676 9.743 1.267 1.00 2.30 C ATOM 571 CD1 LEU B 17 -1.242 10.109 1.642 1.00 2.19 C ATOM 572 CD2 LEU B 17 -2.663 9.578 -0.263 1.00 3.78 C ATOM 0 H LEU B 17 -3.850 6.565 3.318 1.00 1.12 H new ATOM 0 HA LEU B 17 -5.108 8.898 2.274 1.00 1.40 H new ATOM 0 HB2 LEU B 17 -2.686 8.469 3.018 1.00 1.53 H new ATOM 0 HB3 LEU B 17 -2.433 7.605 1.514 1.00 1.53 H new ATOM 0 HG LEU B 17 -3.421 10.483 1.560 1.00 2.30 H new ATOM 0 HD11 LEU B 17 -0.968 11.047 1.160 1.00 2.19 H new ATOM 0 HD12 LEU B 17 -1.166 10.221 2.724 1.00 2.19 H new ATOM 0 HD13 LEU B 17 -0.567 9.320 1.311 1.00 2.19 H new ATOM 0 HD21 LEU B 17 -2.428 10.534 -0.730 1.00 3.78 H new ATOM 0 HD22 LEU B 17 -1.909 8.842 -0.543 1.00 3.78 H new ATOM 0 HD23 LEU B 17 -3.643 9.240 -0.601 1.00 3.78 H new ATOM 584 N VAL B 18 -4.452 6.756 -0.155 1.00 1.59 N ATOM 585 CA VAL B 18 -4.926 6.420 -1.559 1.00 1.85 C ATOM 586 C VAL B 18 -6.445 6.107 -1.517 1.00 1.82 C ATOM 587 O VAL B 18 -7.215 6.591 -2.324 1.00 2.20 O ATOM 588 CB VAL B 18 -4.109 5.215 -2.103 1.00 1.88 C ATOM 589 CG1 VAL B 18 -2.638 5.640 -2.247 1.00 0.57 C ATOM 590 CG2 VAL B 18 -4.127 4.051 -1.174 1.00 2.87 C ATOM 0 H VAL B 18 -3.690 6.179 0.202 1.00 1.59 H new ATOM 0 HA VAL B 18 -4.768 7.264 -2.230 1.00 1.85 H new ATOM 0 HB VAL B 18 -4.560 4.924 -3.052 1.00 1.88 H new ATOM 0 HG11 VAL B 18 -2.053 4.803 -2.628 1.00 0.57 H new ATOM 0 HG12 VAL B 18 -2.568 6.478 -2.941 1.00 0.57 H new ATOM 0 HG13 VAL B 18 -2.249 5.941 -1.274 1.00 0.57 H new ATOM 0 HG21 VAL B 18 -3.542 3.236 -1.600 1.00 2.87 H new ATOM 0 HG22 VAL B 18 -3.697 4.343 -0.216 1.00 2.87 H new ATOM 0 HG23 VAL B 18 -5.155 3.720 -1.025 1.00 2.87 H new ATOM 600 N CYS B 19 -6.876 5.300 -0.579 1.00 1.50 N ATOM 601 CA CYS B 19 -8.337 4.973 -0.465 1.00 1.62 C ATOM 602 C CYS B 19 -9.180 6.238 -0.199 1.00 1.18 C ATOM 603 O CYS B 19 -10.396 6.160 -0.155 1.00 1.62 O ATOM 604 CB CYS B 19 -8.620 4.037 0.728 1.00 1.94 C ATOM 605 SG CYS B 19 -8.410 2.251 0.661 1.00 2.27 S ATOM 0 H CYS B 19 -6.279 4.851 0.116 1.00 1.50 H new ATOM 0 HA CYS B 19 -8.602 4.504 -1.412 1.00 1.62 H new ATOM 0 HB2 CYS B 19 -7.995 4.389 1.549 1.00 1.94 H new ATOM 0 HB3 CYS B 19 -9.656 4.214 1.018 1.00 1.94 H new ATOM 611 N GLY B 20 -8.534 7.359 -0.014 1.00 0.77 N ATOM 612 CA GLY B 20 -9.268 8.640 0.273 1.00 1.12 C ATOM 613 C GLY B 20 -10.100 8.350 1.523 1.00 1.96 C ATOM 614 O GLY B 20 -11.196 8.854 1.653 1.00 2.16 O ATOM 0 H GLY B 20 -7.519 7.449 -0.049 1.00 0.77 H new ATOM 0 HA2 GLY B 20 -8.574 9.463 0.444 1.00 1.12 H new ATOM 0 HA3 GLY B 20 -9.903 8.927 -0.565 1.00 1.12 H new ATOM 618 N GLU B 21 -9.490 7.519 2.345 1.00 3.00 N ATOM 619 CA GLU B 21 -9.981 6.991 3.676 1.00 4.44 C ATOM 620 C GLU B 21 -10.916 5.737 3.609 1.00 4.02 C ATOM 621 O GLU B 21 -11.386 5.244 4.616 1.00 4.88 O ATOM 622 CB GLU B 21 -10.759 8.046 4.406 1.00 5.77 C ATOM 623 CG GLU B 21 -10.058 9.415 4.627 1.00 6.84 C ATOM 624 CD GLU B 21 -11.113 10.363 5.159 1.00 7.71 C ATOM 625 OE1 GLU B 21 -11.699 9.999 6.158 1.00 8.49 O ATOM 626 OE2 GLU B 21 -11.313 11.385 4.544 1.00 7.75 O ATOM 0 H GLU B 21 -8.568 7.147 2.116 1.00 3.00 H new ATOM 0 HA GLU B 21 -9.061 6.699 4.182 1.00 4.44 H new ATOM 0 HB2 GLU B 21 -11.684 8.224 3.858 1.00 5.77 H new ATOM 0 HB3 GLU B 21 -11.038 7.647 5.381 1.00 5.77 H new ATOM 0 HG2 GLU B 21 -9.233 9.318 5.333 1.00 6.84 H new ATOM 0 HG3 GLU B 21 -9.636 9.789 3.694 1.00 6.84 H new ATOM 633 N ARG B 22 -11.183 5.242 2.431 1.00 2.69 N ATOM 634 CA ARG B 22 -12.074 4.063 2.240 1.00 2.18 C ATOM 635 C ARG B 22 -11.523 2.647 1.814 1.00 1.42 C ATOM 636 O ARG B 22 -10.634 2.115 2.440 1.00 2.51 O ATOM 637 CB ARG B 22 -13.175 4.612 1.253 1.00 2.14 C ATOM 638 CG ARG B 22 -14.073 5.726 1.957 1.00 3.31 C ATOM 639 CD ARG B 22 -13.430 7.118 1.833 1.00 3.92 C ATOM 640 NE ARG B 22 -14.254 8.127 2.625 1.00 5.40 N ATOM 641 CZ ARG B 22 -13.693 8.934 3.439 1.00 6.22 C ATOM 642 NH1 ARG B 22 -13.060 9.892 2.965 1.00 6.87 N ATOM 643 NH2 ARG B 22 -13.760 8.760 4.676 1.00 6.61 N ATOM 0 H ARG B 22 -10.806 5.621 1.563 1.00 2.69 H new ATOM 0 HA ARG B 22 -12.396 3.750 3.233 1.00 2.18 H new ATOM 0 HB2 ARG B 22 -12.697 5.032 0.368 1.00 2.14 H new ATOM 0 HB3 ARG B 22 -13.807 3.791 0.915 1.00 2.14 H new ATOM 0 HG2 ARG B 22 -15.064 5.738 1.503 1.00 3.31 H new ATOM 0 HG3 ARG B 22 -14.207 5.477 3.010 1.00 3.31 H new ATOM 0 HD2 ARG B 22 -12.407 7.093 2.208 1.00 3.92 H new ATOM 0 HD3 ARG B 22 -13.379 7.415 0.786 1.00 3.92 H new ATOM 0 HE ARG B 22 -15.266 8.157 2.503 1.00 5.40 H new ATOM 0 HH11 ARG B 22 -13.001 10.014 1.954 1.00 6.87 H new ATOM 0 HH12 ARG B 22 -12.599 10.556 3.587 1.00 6.87 H new ATOM 0 HH21 ARG B 22 -14.270 7.961 5.052 1.00 6.61 H new ATOM 0 HH22 ARG B 22 -13.304 9.417 5.309 1.00 6.61 H new ATOM 657 N GLY B 23 -12.069 2.064 0.774 1.00 0.47 N ATOM 658 CA GLY B 23 -11.692 0.706 0.205 1.00 1.23 C ATOM 659 C GLY B 23 -10.495 -0.125 0.695 1.00 0.99 C ATOM 660 O GLY B 23 -9.579 -0.314 -0.068 1.00 2.25 O ATOM 0 H GLY B 23 -12.824 2.506 0.249 1.00 0.47 H new ATOM 0 HA2 GLY B 23 -12.571 0.072 0.320 1.00 1.23 H new ATOM 0 HA3 GLY B 23 -11.544 0.854 -0.865 1.00 1.23 H new ATOM 664 N PHE B 24 -10.490 -0.604 1.905 1.00 1.13 N ATOM 665 CA PHE B 24 -9.329 -1.439 2.419 1.00 1.36 C ATOM 666 C PHE B 24 -9.238 -2.847 1.717 1.00 1.19 C ATOM 667 O PHE B 24 -9.409 -3.882 2.337 1.00 1.50 O ATOM 668 CB PHE B 24 -9.531 -1.594 3.951 1.00 1.76 C ATOM 669 CG PHE B 24 -8.983 -0.417 4.768 1.00 1.35 C ATOM 670 CD1 PHE B 24 -9.762 0.688 5.035 1.00 1.62 C ATOM 671 CD2 PHE B 24 -7.696 -0.454 5.263 1.00 1.44 C ATOM 672 CE1 PHE B 24 -9.271 1.736 5.785 1.00 1.63 C ATOM 673 CE2 PHE B 24 -7.201 0.590 6.014 1.00 1.27 C ATOM 674 CZ PHE B 24 -7.987 1.687 6.276 1.00 1.18 C ATOM 0 H PHE B 24 -11.241 -0.461 2.580 1.00 1.13 H new ATOM 0 HA PHE B 24 -8.388 -0.939 2.191 1.00 1.36 H new ATOM 0 HB2 PHE B 24 -10.595 -1.705 4.159 1.00 1.76 H new ATOM 0 HB3 PHE B 24 -9.045 -2.512 4.282 1.00 1.76 H new ATOM 0 HD1 PHE B 24 -10.771 0.734 4.652 1.00 1.62 H new ATOM 0 HD2 PHE B 24 -7.070 -1.310 5.060 1.00 1.44 H new ATOM 0 HE1 PHE B 24 -9.894 2.595 5.987 1.00 1.63 H new ATOM 0 HE2 PHE B 24 -6.192 0.546 6.398 1.00 1.27 H new ATOM 0 HZ PHE B 24 -7.599 2.506 6.864 1.00 1.18 H new ATOM 684 N PHE B 25 -8.952 -2.880 0.445 1.00 0.83 N ATOM 685 CA PHE B 25 -8.856 -4.183 -0.314 1.00 0.69 C ATOM 686 C PHE B 25 -7.427 -4.812 -0.380 1.00 0.53 C ATOM 687 O PHE B 25 -6.858 -5.084 -1.417 1.00 0.61 O ATOM 688 CB PHE B 25 -9.434 -3.864 -1.721 1.00 0.59 C ATOM 689 CG PHE B 25 -9.619 -5.145 -2.537 1.00 1.84 C ATOM 690 CD1 PHE B 25 -10.588 -6.059 -2.188 1.00 2.83 C ATOM 691 CD2 PHE B 25 -8.821 -5.396 -3.628 1.00 2.64 C ATOM 692 CE1 PHE B 25 -10.759 -7.213 -2.924 1.00 4.12 C ATOM 693 CE2 PHE B 25 -8.986 -6.546 -4.368 1.00 4.06 C ATOM 694 CZ PHE B 25 -9.956 -7.458 -4.016 1.00 4.68 C ATOM 0 H PHE B 25 -8.776 -2.050 -0.120 1.00 0.83 H new ATOM 0 HA PHE B 25 -9.416 -4.960 0.206 1.00 0.69 H new ATOM 0 HB2 PHE B 25 -10.391 -3.352 -1.618 1.00 0.59 H new ATOM 0 HB3 PHE B 25 -8.764 -3.185 -2.249 1.00 0.59 H new ATOM 0 HD1 PHE B 25 -11.219 -5.871 -1.332 1.00 2.83 H new ATOM 0 HD2 PHE B 25 -8.058 -4.685 -3.907 1.00 2.64 H new ATOM 0 HE1 PHE B 25 -11.522 -7.924 -2.644 1.00 4.12 H new ATOM 0 HE2 PHE B 25 -8.355 -6.732 -5.224 1.00 4.06 H new ATOM 0 HZ PHE B 25 -10.086 -8.361 -4.594 1.00 4.68 H new ATOM 704 N TYR B 26 -6.884 -5.026 0.787 1.00 0.76 N ATOM 705 CA TYR B 26 -5.510 -5.631 1.012 1.00 0.86 C ATOM 706 C TYR B 26 -4.765 -6.518 -0.058 1.00 1.80 C ATOM 707 O TYR B 26 -3.564 -6.671 0.037 1.00 3.41 O ATOM 708 CB TYR B 26 -5.613 -6.424 2.347 1.00 1.23 C ATOM 709 CG TYR B 26 -5.738 -5.448 3.524 1.00 0.86 C ATOM 710 CD1 TYR B 26 -4.593 -4.953 4.108 1.00 0.89 C ATOM 711 CD2 TYR B 26 -6.963 -5.044 4.015 1.00 2.08 C ATOM 712 CE1 TYR B 26 -4.667 -4.066 5.166 1.00 1.62 C ATOM 713 CE2 TYR B 26 -7.028 -4.155 5.076 1.00 3.10 C ATOM 714 CZ TYR B 26 -5.880 -3.666 5.650 1.00 2.81 C ATOM 715 OH TYR B 26 -5.927 -2.780 6.700 1.00 3.92 O ATOM 0 H TYR B 26 -7.361 -4.794 1.658 1.00 0.76 H new ATOM 0 HA TYR B 26 -4.862 -4.756 0.972 1.00 0.86 H new ATOM 0 HB2 TYR B 26 -6.477 -7.088 2.320 1.00 1.23 H new ATOM 0 HB3 TYR B 26 -4.732 -7.052 2.476 1.00 1.23 H new ATOM 0 HD1 TYR B 26 -3.627 -5.261 3.736 1.00 0.89 H new ATOM 0 HD2 TYR B 26 -7.873 -5.421 3.571 1.00 2.08 H new ATOM 0 HE1 TYR B 26 -3.760 -3.687 5.613 1.00 1.62 H new ATOM 0 HE2 TYR B 26 -7.990 -3.844 5.455 1.00 3.10 H new ATOM 0 HH TYR B 26 -6.678 -2.163 6.574 1.00 3.92 H new