USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 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= 1.79 K(o=6.4,f=3.8) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.61 K(o=6.4,f=2.3) USER MOD Set 1.3: A 18 ASN : amide:sc= 1.04 K(o=6.4,f=-1.1!) USER MOD Set 1.4: A 19 TYR OH : rot 132:sc= 2 USER MOD Set 2.1: A 12 SER OG : rot 136:sc= 0.214 USER MOD Set 2.2: A 14 TYR OH : rot 36:sc= 2.01 USER MOD Set 2.3: B 4 GLN : amide:sc= 1.46 K(o=3.7,f=-6.1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.057 USER MOD Single : A 9 SER OG : rot 84:sc= 0.924 USER MOD Single : A 21 ASN : amide:sc= -1.29 K(o=-1.3,f=-1.8) USER MOD Single : B 1 PHE N :NH3+ -143:sc= 0.892 (180deg=0.187) USER MOD Single : B 3 ASN : amide:sc= -1.79 K(o=-1.8,f=-7.1!) USER MOD Single : B 5 HIS : no HE2:sc= 1.16 K(o=1.2,f=-3.5!) USER MOD Single : B 10 HIS : no HE2:sc= 0.443 K(o=0.44,f=-5.4!) USER MOD Single : B 16 TYR OH : rot 155:sc= 0.691 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -0.040 -6.190 -2.581 1.00 1.47 N ATOM 9 CA ILE A 2 0.424 -4.945 -1.846 1.00 0.83 C ATOM 10 C ILE A 2 1.739 -5.240 -1.067 1.00 0.44 C ATOM 11 O ILE A 2 2.776 -4.649 -1.312 1.00 0.55 O ATOM 12 CB ILE A 2 -0.694 -4.410 -0.807 1.00 1.04 C ATOM 13 CG1 ILE A 2 -0.226 -3.013 -0.268 1.00 0.81 C ATOM 14 CG2 ILE A 2 -0.890 -5.328 0.424 1.00 2.28 C ATOM 15 CD1 ILE A 2 -1.086 -2.521 0.958 1.00 0.56 C ATOM 0 HA ILE A 2 0.597 -4.173 -2.596 1.00 0.83 H new ATOM 0 HB ILE A 2 -1.638 -4.374 -1.350 1.00 1.04 H new ATOM 0 HG12 ILE A 2 0.821 -3.073 0.028 1.00 0.81 H new ATOM 0 HG13 ILE A 2 -0.289 -2.278 -1.070 1.00 0.81 H new ATOM 0 HG21 ILE A 2 -1.655 -4.905 1.075 1.00 2.28 H new ATOM 0 HG22 ILE A 2 -1.203 -6.318 0.093 1.00 2.28 H new ATOM 0 HG23 ILE A 2 0.049 -5.408 0.971 1.00 2.28 H new ATOM 0 HD11 ILE A 2 -0.721 -1.550 1.292 1.00 0.56 H new ATOM 0 HD12 ILE A 2 -2.130 -2.432 0.658 1.00 0.56 H new ATOM 0 HD13 ILE A 2 -1.003 -3.240 1.773 1.00 0.56 H new ATOM 27 N VAL A 3 1.685 -6.165 -0.149 1.00 0.36 N ATOM 28 CA VAL A 3 2.892 -6.522 0.671 1.00 0.68 C ATOM 29 C VAL A 3 4.133 -6.928 -0.147 1.00 0.59 C ATOM 30 O VAL A 3 5.126 -6.228 -0.109 1.00 0.78 O ATOM 31 CB VAL A 3 2.481 -7.669 1.687 1.00 1.15 C ATOM 32 CG1 VAL A 3 1.543 -7.097 2.768 1.00 1.42 C ATOM 33 CG2 VAL A 3 1.710 -8.827 1.018 1.00 1.08 C ATOM 0 H VAL A 3 0.846 -6.700 0.076 1.00 0.36 H new ATOM 0 HA VAL A 3 3.202 -5.619 1.197 1.00 0.68 H new ATOM 0 HB VAL A 3 3.417 -8.048 2.098 1.00 1.15 H new ATOM 0 HG11 VAL A 3 1.264 -7.889 3.463 1.00 1.42 H new ATOM 0 HG12 VAL A 3 2.055 -6.302 3.310 1.00 1.42 H new ATOM 0 HG13 VAL A 3 0.646 -6.695 2.296 1.00 1.42 H new ATOM 0 HG21 VAL A 3 1.459 -9.578 1.767 1.00 1.08 H new ATOM 0 HG22 VAL A 3 0.795 -8.443 0.568 1.00 1.08 H new ATOM 0 HG23 VAL A 3 2.332 -9.279 0.245 1.00 1.08 H new ATOM 43 N GLU A 4 4.101 -7.993 -0.884 1.00 0.42 N ATOM 44 CA GLU A 4 5.306 -8.410 -1.686 1.00 0.41 C ATOM 45 C GLU A 4 5.890 -7.348 -2.668 1.00 0.55 C ATOM 46 O GLU A 4 6.841 -7.567 -3.397 1.00 1.13 O ATOM 47 CB GLU A 4 4.885 -9.711 -2.408 1.00 0.34 C ATOM 48 CG GLU A 4 3.748 -9.441 -3.455 1.00 1.76 C ATOM 49 CD GLU A 4 2.471 -8.852 -2.872 1.00 1.96 C ATOM 50 OE1 GLU A 4 1.835 -9.530 -2.098 1.00 1.71 O ATOM 51 OE2 GLU A 4 2.192 -7.729 -3.224 1.00 2.79 O ATOM 0 H GLU A 4 3.292 -8.607 -0.975 1.00 0.42 H new ATOM 0 HA GLU A 4 6.147 -8.550 -1.006 1.00 0.41 H new ATOM 0 HB2 GLU A 4 5.749 -10.146 -2.910 1.00 0.34 H new ATOM 0 HB3 GLU A 4 4.541 -10.441 -1.675 1.00 0.34 H new ATOM 0 HG2 GLU A 4 4.129 -8.762 -4.218 1.00 1.76 H new ATOM 0 HG3 GLU A 4 3.504 -10.378 -3.955 1.00 1.76 H new ATOM 58 N GLN A 5 5.315 -6.187 -2.676 1.00 0.52 N ATOM 59 CA GLN A 5 5.781 -5.070 -3.554 1.00 0.58 C ATOM 60 C GLN A 5 6.211 -3.906 -2.628 1.00 0.61 C ATOM 61 O GLN A 5 7.319 -3.419 -2.664 1.00 0.82 O ATOM 62 CB GLN A 5 4.612 -4.681 -4.461 1.00 0.69 C ATOM 63 CG GLN A 5 4.047 -5.881 -5.255 1.00 0.62 C ATOM 64 CD GLN A 5 2.736 -5.455 -5.886 1.00 0.69 C ATOM 65 OE1 GLN A 5 2.682 -4.630 -6.769 1.00 1.38 O ATOM 66 NE2 GLN A 5 1.650 -5.982 -5.460 1.00 1.48 N ATOM 0 H GLN A 5 4.513 -5.951 -2.092 1.00 0.52 H new ATOM 0 HA GLN A 5 6.628 -5.345 -4.183 1.00 0.58 H new ATOM 0 HB2 GLN A 5 3.817 -4.245 -3.856 1.00 0.69 H new ATOM 0 HB3 GLN A 5 4.940 -3.911 -5.159 1.00 0.69 H new ATOM 0 HG2 GLN A 5 4.754 -6.196 -6.023 1.00 0.62 H new ATOM 0 HG3 GLN A 5 3.892 -6.735 -4.595 1.00 0.62 H new ATOM 0 HE21 GLN A 5 1.679 -6.679 -4.716 1.00 1.48 H new ATOM 0 HE22 GLN A 5 0.756 -5.705 -5.865 1.00 1.48 H new ATOM 75 N CYS A 6 5.320 -3.478 -1.790 1.00 0.58 N ATOM 76 CA CYS A 6 5.604 -2.352 -0.840 1.00 0.55 C ATOM 77 C CYS A 6 6.580 -2.739 0.274 1.00 0.63 C ATOM 78 O CYS A 6 7.220 -1.904 0.873 1.00 0.71 O ATOM 79 CB CYS A 6 4.253 -1.947 -0.317 1.00 0.60 C ATOM 80 SG CYS A 6 3.104 -1.543 -1.646 1.00 0.67 S ATOM 0 H CYS A 6 4.379 -3.865 -1.714 1.00 0.58 H new ATOM 0 HA CYS A 6 6.111 -1.525 -1.338 1.00 0.55 H new ATOM 0 HB2 CYS A 6 3.840 -2.757 0.285 1.00 0.60 H new ATOM 0 HB3 CYS A 6 4.363 -1.085 0.341 1.00 0.60 H new ATOM 86 N CYS A 7 6.645 -4.015 0.513 1.00 0.78 N ATOM 87 CA CYS A 7 7.539 -4.580 1.560 1.00 1.11 C ATOM 88 C CYS A 7 8.614 -5.540 0.961 1.00 1.27 C ATOM 89 O CYS A 7 9.366 -6.193 1.655 1.00 1.44 O ATOM 90 CB CYS A 7 6.516 -5.200 2.512 1.00 1.15 C ATOM 91 SG CYS A 7 7.072 -6.265 3.867 1.00 1.42 S ATOM 0 H CYS A 7 6.098 -4.713 0.010 1.00 0.78 H new ATOM 0 HA CYS A 7 8.184 -3.869 2.076 1.00 1.11 H new ATOM 0 HB2 CYS A 7 5.947 -4.382 2.955 1.00 1.15 H new ATOM 0 HB3 CYS A 7 5.820 -5.781 1.907 1.00 1.15 H new ATOM 97 N THR A 8 8.649 -5.603 -0.345 1.00 1.38 N ATOM 98 CA THR A 8 9.644 -6.487 -1.084 1.00 1.59 C ATOM 99 C THR A 8 10.002 -5.950 -2.488 1.00 1.66 C ATOM 100 O THR A 8 11.135 -5.627 -2.776 1.00 2.05 O ATOM 101 CB THR A 8 9.073 -7.924 -1.242 1.00 1.58 C ATOM 102 OG1 THR A 8 8.809 -8.410 0.060 1.00 1.06 O ATOM 103 CG2 THR A 8 10.112 -8.924 -1.671 1.00 2.05 C ATOM 0 H THR A 8 8.025 -5.075 -0.955 1.00 1.38 H new ATOM 0 HA THR A 8 10.552 -6.491 -0.480 1.00 1.59 H new ATOM 0 HB THR A 8 8.243 -7.844 -1.944 1.00 1.58 H new ATOM 0 HG1 THR A 8 8.444 -9.318 0.003 1.00 1.06 H new ATOM 0 HG21 THR A 8 9.653 -9.908 -1.764 1.00 2.05 H new ATOM 0 HG22 THR A 8 10.529 -8.626 -2.633 1.00 2.05 H new ATOM 0 HG23 THR A 8 10.908 -8.964 -0.927 1.00 2.05 H new ATOM 111 N SER A 9 9.025 -5.851 -3.347 1.00 1.56 N ATOM 112 CA SER A 9 9.258 -5.337 -4.762 1.00 1.70 C ATOM 113 C SER A 9 8.691 -3.913 -4.936 1.00 1.73 C ATOM 114 O SER A 9 7.672 -3.676 -5.551 1.00 2.78 O ATOM 115 CB SER A 9 8.570 -6.253 -5.783 1.00 1.69 C ATOM 116 OG SER A 9 8.865 -7.566 -5.318 1.00 1.56 O ATOM 0 H SER A 9 8.058 -6.103 -3.143 1.00 1.56 H new ATOM 0 HA SER A 9 10.335 -5.325 -4.930 1.00 1.70 H new ATOM 0 HB2 SER A 9 7.495 -6.074 -5.820 1.00 1.69 H new ATOM 0 HB3 SER A 9 8.955 -6.090 -6.790 1.00 1.69 H new ATOM 0 HG SER A 9 8.218 -7.822 -4.628 1.00 1.56 H new ATOM 122 N ILE A 10 9.427 -3.030 -4.348 1.00 0.71 N ATOM 123 CA ILE A 10 9.181 -1.536 -4.301 1.00 0.64 C ATOM 124 C ILE A 10 7.908 -0.893 -4.939 1.00 0.61 C ATOM 125 O ILE A 10 7.889 -0.303 -6.001 1.00 1.17 O ATOM 126 CB ILE A 10 10.435 -0.799 -4.892 1.00 0.85 C ATOM 127 CG1 ILE A 10 10.747 -1.120 -6.381 1.00 2.96 C ATOM 128 CG2 ILE A 10 11.649 -1.073 -3.989 1.00 1.71 C ATOM 129 CD1 ILE A 10 11.372 -2.526 -6.622 1.00 3.43 C ATOM 0 H ILE A 10 10.274 -3.294 -3.845 1.00 0.71 H new ATOM 0 HA ILE A 10 8.990 -1.399 -3.237 1.00 0.64 H new ATOM 0 HB ILE A 10 10.197 0.265 -4.900 1.00 0.85 H new ATOM 0 HG12 ILE A 10 9.825 -1.043 -6.957 1.00 2.96 H new ATOM 0 HG13 ILE A 10 11.429 -0.362 -6.768 1.00 2.96 H new ATOM 0 HG21 ILE A 10 12.525 -0.565 -4.392 1.00 1.71 H new ATOM 0 HG22 ILE A 10 11.446 -0.703 -2.984 1.00 1.71 H new ATOM 0 HG23 ILE A 10 11.838 -2.146 -3.950 1.00 1.71 H new ATOM 0 HD11 ILE A 10 11.556 -2.664 -7.687 1.00 3.43 H new ATOM 0 HD12 ILE A 10 12.313 -2.604 -6.078 1.00 3.43 H new ATOM 0 HD13 ILE A 10 10.684 -3.295 -6.270 1.00 3.43 H new ATOM 141 N CYS A 11 6.837 -1.017 -4.218 1.00 0.20 N ATOM 142 CA CYS A 11 5.492 -0.471 -4.645 1.00 0.49 C ATOM 143 C CYS A 11 5.045 0.803 -3.886 1.00 0.89 C ATOM 144 O CYS A 11 4.270 0.700 -2.966 1.00 1.57 O ATOM 145 CB CYS A 11 4.504 -1.640 -4.447 1.00 0.33 C ATOM 146 SG CYS A 11 2.917 -1.484 -3.603 1.00 0.88 S ATOM 0 H CYS A 11 6.822 -1.489 -3.314 1.00 0.20 H new ATOM 0 HA CYS A 11 5.538 -0.131 -5.680 1.00 0.49 H new ATOM 0 HB2 CYS A 11 4.283 -2.025 -5.443 1.00 0.33 H new ATOM 0 HB3 CYS A 11 5.055 -2.419 -3.919 1.00 0.33 H new ATOM 152 N SER A 12 5.485 1.992 -4.208 1.00 1.07 N ATOM 153 CA SER A 12 4.977 3.180 -3.388 1.00 1.58 C ATOM 154 C SER A 12 4.082 4.358 -3.828 1.00 1.27 C ATOM 155 O SER A 12 4.512 5.447 -4.137 1.00 2.53 O ATOM 156 CB SER A 12 6.170 3.804 -2.740 1.00 3.05 C ATOM 157 OG SER A 12 6.953 4.259 -3.842 1.00 2.49 O ATOM 0 H SER A 12 6.140 2.207 -4.960 1.00 1.07 H new ATOM 0 HA SER A 12 4.213 2.619 -2.851 1.00 1.58 H new ATOM 0 HB2 SER A 12 5.885 4.627 -2.084 1.00 3.05 H new ATOM 0 HB3 SER A 12 6.717 3.085 -2.130 1.00 3.05 H new ATOM 0 HG SER A 12 7.280 5.165 -3.659 1.00 2.49 H new ATOM 163 N LEU A 13 2.825 4.018 -3.816 1.00 1.05 N ATOM 164 CA LEU A 13 1.612 4.832 -4.140 1.00 0.64 C ATOM 165 C LEU A 13 0.846 4.035 -5.180 1.00 0.64 C ATOM 166 O LEU A 13 -0.212 3.498 -4.935 1.00 0.72 O ATOM 167 CB LEU A 13 2.038 6.230 -4.685 1.00 0.50 C ATOM 168 CG LEU A 13 0.825 7.056 -5.093 1.00 0.91 C ATOM 169 CD1 LEU A 13 -0.059 7.308 -3.871 1.00 1.14 C ATOM 170 CD2 LEU A 13 1.371 8.385 -5.575 1.00 1.02 C ATOM 0 H LEU A 13 2.560 3.068 -3.555 1.00 1.05 H new ATOM 0 HA LEU A 13 0.991 5.017 -3.263 1.00 0.64 H new ATOM 0 HB2 LEU A 13 2.604 6.764 -3.922 1.00 0.50 H new ATOM 0 HB3 LEU A 13 2.699 6.103 -5.542 1.00 0.50 H new ATOM 0 HG LEU A 13 0.236 6.547 -5.856 1.00 0.91 H new ATOM 0 HD11 LEU A 13 -0.926 7.899 -4.165 1.00 1.14 H new ATOM 0 HD12 LEU A 13 -0.392 6.355 -3.460 1.00 1.14 H new ATOM 0 HD13 LEU A 13 0.510 7.850 -3.116 1.00 1.14 H new ATOM 0 HD21 LEU A 13 0.546 9.027 -5.884 1.00 1.02 H new ATOM 0 HD22 LEU A 13 1.922 8.866 -4.767 1.00 1.02 H new ATOM 0 HD23 LEU A 13 2.038 8.219 -6.421 1.00 1.02 H new ATOM 182 N TYR A 14 1.528 3.964 -6.273 1.00 0.72 N ATOM 183 CA TYR A 14 1.031 3.250 -7.501 1.00 0.95 C ATOM 184 C TYR A 14 0.539 1.857 -7.146 1.00 0.87 C ATOM 185 O TYR A 14 -0.326 1.304 -7.795 1.00 0.93 O ATOM 186 CB TYR A 14 2.164 3.189 -8.573 1.00 1.43 C ATOM 187 CG TYR A 14 3.550 3.166 -7.955 1.00 1.73 C ATOM 188 CD1 TYR A 14 4.081 4.327 -7.433 1.00 1.71 C ATOM 189 CD2 TYR A 14 4.275 2.003 -7.903 1.00 2.83 C ATOM 190 CE1 TYR A 14 5.328 4.327 -6.858 1.00 2.16 C ATOM 191 CE2 TYR A 14 5.524 2.013 -7.328 1.00 3.08 C ATOM 192 CZ TYR A 14 6.047 3.161 -6.810 1.00 2.50 C ATOM 193 OH TYR A 14 7.290 3.098 -6.239 1.00 2.96 O ATOM 0 H TYR A 14 2.450 4.384 -6.386 1.00 0.72 H new ATOM 0 HA TYR A 14 0.190 3.803 -7.918 1.00 0.95 H new ATOM 0 HB2 TYR A 14 2.030 2.299 -9.188 1.00 1.43 H new ATOM 0 HB3 TYR A 14 2.080 4.051 -9.235 1.00 1.43 H new ATOM 0 HD1 TYR A 14 3.511 5.244 -7.477 1.00 1.71 H new ATOM 0 HD2 TYR A 14 3.869 1.089 -8.310 1.00 2.83 H new ATOM 0 HE1 TYR A 14 5.739 5.238 -6.447 1.00 2.16 H new ATOM 0 HE2 TYR A 14 6.099 1.099 -7.286 1.00 3.08 H new ATOM 0 HH TYR A 14 7.323 3.692 -5.460 1.00 2.96 H new ATOM 203 N GLN A 15 1.119 1.272 -6.123 1.00 0.91 N ATOM 204 CA GLN A 15 0.601 -0.094 -5.779 1.00 0.95 C ATOM 205 C GLN A 15 0.134 -0.211 -4.320 1.00 1.07 C ATOM 206 O GLN A 15 0.249 -1.192 -3.622 1.00 1.70 O ATOM 207 CB GLN A 15 1.728 -1.088 -6.194 1.00 0.91 C ATOM 208 CG GLN A 15 1.637 -1.321 -7.738 1.00 1.24 C ATOM 209 CD GLN A 15 0.295 -1.947 -8.085 1.00 2.62 C ATOM 210 OE1 GLN A 15 -0.035 -3.029 -7.673 1.00 3.76 O ATOM 211 NE2 GLN A 15 -0.543 -1.331 -8.830 1.00 3.02 N ATOM 0 H GLN A 15 1.874 1.645 -5.547 1.00 0.91 H new ATOM 0 HA GLN A 15 -0.314 -0.329 -6.323 1.00 0.95 H new ATOM 0 HB2 GLN A 15 2.705 -0.685 -5.928 1.00 0.91 H new ATOM 0 HB3 GLN A 15 1.616 -2.032 -5.661 1.00 0.91 H new ATOM 0 HG2 GLN A 15 1.755 -0.375 -8.266 1.00 1.24 H new ATOM 0 HG3 GLN A 15 2.448 -1.972 -8.066 1.00 1.24 H new ATOM 0 HE21 GLN A 15 -0.312 -0.411 -9.205 1.00 3.02 H new ATOM 0 HE22 GLN A 15 -1.442 -1.760 -9.049 1.00 3.02 H new ATOM 220 N LEU A 16 -0.418 0.897 -3.933 1.00 0.72 N ATOM 221 CA LEU A 16 -1.006 1.157 -2.610 1.00 0.60 C ATOM 222 C LEU A 16 -2.463 1.374 -3.047 1.00 0.57 C ATOM 223 O LEU A 16 -3.366 0.693 -2.607 1.00 0.58 O ATOM 224 CB LEU A 16 -0.388 2.443 -1.969 1.00 0.39 C ATOM 225 CG LEU A 16 0.948 2.219 -1.224 1.00 0.38 C ATOM 226 CD1 LEU A 16 0.677 1.617 0.148 1.00 1.48 C ATOM 227 CD2 LEU A 16 1.809 1.167 -1.889 1.00 1.08 C ATOM 0 H LEU A 16 -0.486 1.705 -4.551 1.00 0.72 H new ATOM 0 HA LEU A 16 -0.856 0.387 -1.853 1.00 0.60 H new ATOM 0 HB2 LEU A 16 -0.230 3.183 -2.754 1.00 0.39 H new ATOM 0 HB3 LEU A 16 -1.110 2.867 -1.271 1.00 0.39 H new ATOM 0 HG LEU A 16 1.436 3.194 -1.203 1.00 0.38 H new ATOM 0 HD11 LEU A 16 1.621 1.461 0.670 1.00 1.48 H new ATOM 0 HD12 LEU A 16 0.051 2.297 0.726 1.00 1.48 H new ATOM 0 HD13 LEU A 16 0.164 0.662 0.032 1.00 1.48 H new ATOM 0 HD21 LEU A 16 2.736 1.047 -1.328 1.00 1.08 H new ATOM 0 HD22 LEU A 16 1.273 0.218 -1.911 1.00 1.08 H new ATOM 0 HD23 LEU A 16 2.040 1.477 -2.908 1.00 1.08 H new ATOM 239 N GLU A 17 -2.653 2.313 -3.939 1.00 0.55 N ATOM 240 CA GLU A 17 -4.022 2.638 -4.471 1.00 0.52 C ATOM 241 C GLU A 17 -4.698 1.315 -4.865 1.00 0.62 C ATOM 242 O GLU A 17 -5.676 0.931 -4.270 1.00 0.83 O ATOM 243 CB GLU A 17 -3.793 3.618 -5.648 1.00 0.51 C ATOM 244 CG GLU A 17 -2.778 3.041 -6.703 1.00 1.20 C ATOM 245 CD GLU A 17 -2.163 4.154 -7.544 1.00 1.37 C ATOM 246 OE1 GLU A 17 -1.569 5.021 -6.929 1.00 1.64 O ATOM 247 OE2 GLU A 17 -2.321 4.047 -8.740 1.00 2.04 O ATOM 0 H GLU A 17 -1.904 2.883 -4.332 1.00 0.55 H new ATOM 0 HA GLU A 17 -4.690 3.118 -3.755 1.00 0.52 H new ATOM 0 HB2 GLU A 17 -4.745 3.827 -6.137 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -3.417 4.566 -5.263 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -1.989 2.492 -6.189 1.00 1.20 H new ATOM 0 HG3 GLU A 17 -3.290 2.331 -7.353 1.00 1.20 H new ATOM 254 N ASN A 18 -4.143 0.640 -5.820 1.00 0.56 N ATOM 255 CA ASN A 18 -4.653 -0.684 -6.343 1.00 0.67 C ATOM 256 C ASN A 18 -5.282 -1.624 -5.244 1.00 0.68 C ATOM 257 O ASN A 18 -6.125 -2.451 -5.530 1.00 0.76 O ATOM 258 CB ASN A 18 -3.406 -1.272 -7.072 1.00 0.65 C ATOM 259 CG ASN A 18 -3.662 -2.518 -7.888 1.00 0.99 C ATOM 260 OD1 ASN A 18 -2.828 -2.914 -8.658 1.00 0.75 O ATOM 261 ND2 ASN A 18 -4.745 -3.202 -7.810 1.00 1.64 N ATOM 0 H ASN A 18 -3.302 0.961 -6.299 1.00 0.56 H new ATOM 0 HA ASN A 18 -5.508 -0.571 -7.010 1.00 0.67 H new ATOM 0 HB2 ASN A 18 -2.995 -0.506 -7.729 1.00 0.65 H new ATOM 0 HB3 ASN A 18 -2.642 -1.496 -6.327 1.00 0.65 H new ATOM 0 HD21 ASN A 18 -4.864 -4.036 -8.385 1.00 1.64 H new ATOM 0 HD22 ASN A 18 -5.487 -2.912 -7.173 1.00 1.64 H new ATOM 268 N TYR A 19 -4.867 -1.479 -4.015 1.00 0.63 N ATOM 269 CA TYR A 19 -5.388 -2.317 -2.865 1.00 0.67 C ATOM 270 C TYR A 19 -6.218 -1.459 -1.858 1.00 0.75 C ATOM 271 O TYR A 19 -7.129 -1.890 -1.176 1.00 0.85 O ATOM 272 CB TYR A 19 -4.136 -2.953 -2.213 1.00 0.57 C ATOM 273 CG TYR A 19 -3.291 -3.580 -3.326 1.00 0.96 C ATOM 274 CD1 TYR A 19 -3.779 -4.608 -4.098 1.00 2.33 C ATOM 275 CD2 TYR A 19 -2.023 -3.111 -3.572 1.00 1.06 C ATOM 276 CE1 TYR A 19 -3.002 -5.153 -5.099 1.00 2.96 C ATOM 277 CE2 TYR A 19 -1.251 -3.661 -4.575 1.00 1.62 C ATOM 278 CZ TYR A 19 -1.740 -4.686 -5.341 1.00 2.42 C ATOM 279 OH TYR A 19 -0.986 -5.256 -6.339 1.00 3.19 O ATOM 0 H TYR A 19 -4.164 -0.793 -3.739 1.00 0.63 H new ATOM 0 HA TYR A 19 -6.080 -3.087 -3.207 1.00 0.67 H new ATOM 0 HB2 TYR A 19 -3.561 -2.199 -1.677 1.00 0.57 H new ATOM 0 HB3 TYR A 19 -4.428 -3.709 -1.484 1.00 0.57 H new ATOM 0 HD1 TYR A 19 -4.773 -4.990 -3.920 1.00 2.33 H new ATOM 0 HD2 TYR A 19 -1.626 -2.304 -2.974 1.00 1.06 H new ATOM 0 HE1 TYR A 19 -3.396 -5.960 -5.700 1.00 2.96 H new ATOM 0 HE2 TYR A 19 -0.256 -3.281 -4.757 1.00 1.62 H new ATOM 0 HH TYR A 19 -0.602 -4.552 -6.902 1.00 3.19 H new ATOM 289 N CYS A 20 -5.856 -0.222 -1.801 1.00 0.68 N ATOM 290 CA CYS A 20 -6.486 0.809 -0.919 1.00 0.73 C ATOM 291 C CYS A 20 -7.793 1.387 -1.539 1.00 1.02 C ATOM 292 O CYS A 20 -8.857 1.401 -0.954 1.00 2.31 O ATOM 293 CB CYS A 20 -5.348 1.798 -0.745 1.00 0.42 C ATOM 294 SG CYS A 20 -5.556 3.101 0.478 1.00 0.56 S ATOM 0 H CYS A 20 -5.095 0.151 -2.368 1.00 0.68 H new ATOM 0 HA CYS A 20 -6.851 0.442 0.040 1.00 0.73 H new ATOM 0 HB2 CYS A 20 -4.451 1.236 -0.487 1.00 0.42 H new ATOM 0 HB3 CYS A 20 -5.162 2.270 -1.710 1.00 0.42 H new ATOM 300 N ASN A 21 -7.573 1.804 -2.735 1.00 0.50 N ATOM 301 CA ASN A 21 -8.536 2.432 -3.705 1.00 0.54 C ATOM 302 C ASN A 21 -9.496 3.529 -3.179 1.00 0.73 C ATOM 303 O ASN A 21 -9.876 3.635 -2.020 1.00 1.41 O ATOM 304 CB ASN A 21 -9.331 1.264 -4.329 1.00 0.86 C ATOM 305 CG ASN A 21 -8.394 0.227 -4.918 1.00 1.73 C ATOM 306 OD1 ASN A 21 -7.828 0.333 -5.979 1.00 2.94 O ATOM 307 ND2 ASN A 21 -8.159 -0.855 -4.268 1.00 2.02 N ATOM 0 H ASN A 21 -6.641 1.728 -3.142 1.00 0.50 H new ATOM 0 HA ASN A 21 -7.933 3.001 -4.413 1.00 0.54 H new ATOM 0 HB2 ASN A 21 -9.962 0.801 -3.570 1.00 0.86 H new ATOM 0 HB3 ASN A 21 -9.994 1.644 -5.106 1.00 0.86 H new ATOM 0 HD21 ASN A 21 -7.528 -1.556 -4.656 1.00 2.02 H new ATOM 0 HD22 ASN A 21 -8.603 -1.013 -3.363 1.00 2.02 H new ATOM 315 N PHE B 1 8.856 10.083 -3.880 1.00 2.44 N ATOM 316 CA PHE B 1 8.243 9.013 -3.026 1.00 1.65 C ATOM 317 C PHE B 1 8.922 7.618 -3.150 1.00 1.16 C ATOM 318 O PHE B 1 8.280 6.608 -3.365 1.00 0.55 O ATOM 319 CB PHE B 1 6.714 8.972 -3.411 1.00 1.17 C ATOM 320 CG PHE B 1 6.482 9.010 -4.935 1.00 0.92 C ATOM 321 CD1 PHE B 1 6.838 7.962 -5.757 1.00 2.04 C ATOM 322 CD2 PHE B 1 5.902 10.126 -5.506 1.00 1.82 C ATOM 323 CE1 PHE B 1 6.622 8.025 -7.119 1.00 3.62 C ATOM 324 CE2 PHE B 1 5.684 10.194 -6.867 1.00 3.09 C ATOM 325 CZ PHE B 1 6.044 9.142 -7.676 1.00 4.00 C ATOM 0 H1 PHE B 1 8.844 10.987 -3.366 1.00 2.44 H new ATOM 0 H2 PHE B 1 9.838 9.826 -4.106 1.00 2.44 H new ATOM 0 H3 PHE B 1 8.311 10.179 -4.761 1.00 2.44 H new ATOM 0 HA PHE B 1 8.390 9.259 -1.974 1.00 1.65 H new ATOM 0 HB2 PHE B 1 6.265 8.067 -3.002 1.00 1.17 H new ATOM 0 HB3 PHE B 1 6.205 9.818 -2.949 1.00 1.17 H new ATOM 0 HD1 PHE B 1 7.292 7.080 -5.330 1.00 2.04 H new ATOM 0 HD2 PHE B 1 5.615 10.957 -4.879 1.00 1.82 H new ATOM 0 HE1 PHE B 1 6.908 7.195 -7.749 1.00 3.62 H new ATOM 0 HE2 PHE B 1 5.230 11.075 -7.297 1.00 3.09 H new ATOM 0 HZ PHE B 1 5.874 9.192 -8.741 1.00 4.00 H new ATOM 335 N VAL B 2 10.216 7.581 -2.986 1.00 1.67 N ATOM 336 CA VAL B 2 11.012 6.351 -3.076 1.00 1.71 C ATOM 337 C VAL B 2 11.556 5.884 -1.715 1.00 2.16 C ATOM 338 O VAL B 2 11.560 6.587 -0.727 1.00 2.56 O ATOM 339 CB VAL B 2 12.184 6.594 -4.082 1.00 2.71 C ATOM 340 CG1 VAL B 2 11.599 6.916 -5.467 1.00 3.38 C ATOM 341 CG2 VAL B 2 13.030 7.813 -3.660 1.00 3.39 C ATOM 0 H VAL B 2 10.773 8.411 -2.782 1.00 1.67 H new ATOM 0 HA VAL B 2 10.361 5.550 -3.427 1.00 1.71 H new ATOM 0 HB VAL B 2 12.802 5.697 -4.099 1.00 2.71 H new ATOM 0 HG11 VAL B 2 12.411 7.087 -6.174 1.00 3.38 H new ATOM 0 HG12 VAL B 2 10.990 6.079 -5.809 1.00 3.38 H new ATOM 0 HG13 VAL B 2 10.981 7.811 -5.402 1.00 3.38 H new ATOM 0 HG21 VAL B 2 13.838 7.960 -4.376 1.00 3.39 H new ATOM 0 HG22 VAL B 2 12.400 8.702 -3.636 1.00 3.39 H new ATOM 0 HG23 VAL B 2 13.450 7.639 -2.669 1.00 3.39 H new ATOM 351 N ASN B 3 11.991 4.671 -1.814 1.00 2.55 N ATOM 352 CA ASN B 3 12.608 3.752 -0.772 1.00 3.14 C ATOM 353 C ASN B 3 11.776 2.430 -0.768 1.00 2.03 C ATOM 354 O ASN B 3 12.230 1.328 -0.553 1.00 2.42 O ATOM 355 CB ASN B 3 12.561 4.406 0.666 1.00 3.98 C ATOM 356 CG ASN B 3 11.146 4.451 1.214 1.00 3.98 C ATOM 357 OD1 ASN B 3 10.551 3.441 1.499 1.00 4.35 O ATOM 358 ND2 ASN B 3 10.535 5.563 1.385 1.00 4.02 N ATOM 0 H ASN B 3 11.940 4.195 -2.715 1.00 2.55 H new ATOM 0 HA ASN B 3 13.654 3.566 -1.017 1.00 3.14 H new ATOM 0 HB2 ASN B 3 13.197 3.838 1.345 1.00 3.98 H new ATOM 0 HB3 ASN B 3 12.966 5.417 0.620 1.00 3.98 H new ATOM 0 HD21 ASN B 3 9.582 5.571 1.749 1.00 4.02 H new ATOM 0 HD22 ASN B 3 11.001 6.441 1.157 1.00 4.02 H new ATOM 365 N GLN B 4 10.533 2.664 -1.036 1.00 0.88 N ATOM 366 CA GLN B 4 9.428 1.649 -1.118 1.00 0.70 C ATOM 367 C GLN B 4 9.450 0.347 -0.250 1.00 0.52 C ATOM 368 O GLN B 4 9.052 -0.702 -0.715 1.00 1.14 O ATOM 369 CB GLN B 4 9.340 1.288 -2.581 1.00 2.48 C ATOM 370 CG GLN B 4 9.032 2.514 -3.490 1.00 3.12 C ATOM 371 CD GLN B 4 10.175 2.897 -4.408 1.00 3.15 C ATOM 372 OE1 GLN B 4 11.255 3.230 -3.989 1.00 2.97 O ATOM 373 NE2 GLN B 4 10.010 2.880 -5.675 1.00 3.77 N ATOM 0 H GLN B 4 10.198 3.610 -1.221 1.00 0.88 H new ATOM 0 HA GLN B 4 8.566 2.142 -0.669 1.00 0.70 H new ATOM 0 HB2 GLN B 4 10.281 0.836 -2.896 1.00 2.48 H new ATOM 0 HB3 GLN B 4 8.563 0.536 -2.718 1.00 2.48 H new ATOM 0 HG2 GLN B 4 8.151 2.295 -4.094 1.00 3.12 H new ATOM 0 HG3 GLN B 4 8.782 3.368 -2.860 1.00 3.12 H new ATOM 0 HE21 GLN B 4 9.110 2.604 -6.068 1.00 3.77 H new ATOM 0 HE22 GLN B 4 10.778 3.143 -6.293 1.00 3.77 H new ATOM 382 N HIS B 5 9.907 0.477 0.960 1.00 0.45 N ATOM 383 CA HIS B 5 9.974 -0.696 1.922 1.00 0.61 C ATOM 384 C HIS B 5 9.156 -0.551 3.256 1.00 0.46 C ATOM 385 O HIS B 5 9.667 -0.469 4.356 1.00 0.50 O ATOM 386 CB HIS B 5 11.490 -0.955 2.202 1.00 1.20 C ATOM 387 CG HIS B 5 11.994 -1.851 1.073 1.00 0.75 C ATOM 388 ND1 HIS B 5 12.300 -1.442 -0.103 1.00 1.45 N ATOM 389 CD2 HIS B 5 12.209 -3.211 1.025 1.00 1.17 C ATOM 390 CE1 HIS B 5 12.675 -2.444 -0.840 1.00 0.74 C ATOM 391 NE2 HIS B 5 12.632 -3.568 -0.171 1.00 1.12 N ATOM 0 H HIS B 5 10.248 1.357 1.347 1.00 0.45 H new ATOM 0 HA HIS B 5 9.483 -1.543 1.444 1.00 0.61 H new ATOM 0 HB2 HIS B 5 12.045 -0.017 2.230 1.00 1.20 H new ATOM 0 HB3 HIS B 5 11.629 -1.436 3.170 1.00 1.20 H new ATOM 0 HD1 HIS B 5 12.256 -0.472 -0.414 1.00 1.45 H new ATOM 0 HD2 HIS B 5 12.053 -3.889 1.851 1.00 1.17 H new ATOM 0 HE1 HIS B 5 12.983 -2.360 -1.872 1.00 0.74 H new ATOM 399 N LEU B 6 7.868 -0.539 3.087 1.00 0.32 N ATOM 400 CA LEU B 6 6.847 -0.409 4.184 1.00 0.14 C ATOM 401 C LEU B 6 6.030 -1.743 4.251 1.00 0.32 C ATOM 402 O LEU B 6 5.498 -2.179 3.252 1.00 0.54 O ATOM 403 CB LEU B 6 5.969 0.854 3.828 1.00 0.19 C ATOM 404 CG LEU B 6 5.606 0.944 2.316 1.00 1.31 C ATOM 405 CD1 LEU B 6 4.398 1.865 2.162 1.00 1.82 C ATOM 406 CD2 LEU B 6 6.717 1.694 1.554 1.00 1.53 C ATOM 0 H LEU B 6 7.443 -0.620 2.163 1.00 0.32 H new ATOM 0 HA LEU B 6 7.280 -0.259 5.173 1.00 0.14 H new ATOM 0 HB2 LEU B 6 5.051 0.827 4.414 1.00 0.19 H new ATOM 0 HB3 LEU B 6 6.507 1.756 4.120 1.00 0.19 H new ATOM 0 HG LEU B 6 5.447 -0.069 1.947 1.00 1.31 H new ATOM 0 HD11 LEU B 6 4.130 1.940 1.108 1.00 1.82 H new ATOM 0 HD12 LEU B 6 3.557 1.458 2.723 1.00 1.82 H new ATOM 0 HD13 LEU B 6 4.644 2.855 2.545 1.00 1.82 H new ATOM 0 HD21 LEU B 6 6.457 1.753 0.497 1.00 1.53 H new ATOM 0 HD22 LEU B 6 6.821 2.700 1.959 1.00 1.53 H new ATOM 0 HD23 LEU B 6 7.660 1.159 1.666 1.00 1.53 H new ATOM 418 N CYS B 7 5.918 -2.366 5.403 1.00 0.30 N ATOM 419 CA CYS B 7 5.146 -3.678 5.480 1.00 0.50 C ATOM 420 C CYS B 7 3.758 -3.835 6.171 1.00 0.80 C ATOM 421 O CYS B 7 2.802 -4.163 5.502 1.00 1.82 O ATOM 422 CB CYS B 7 6.167 -4.674 6.079 1.00 0.44 C ATOM 423 SG CYS B 7 5.930 -6.421 5.669 1.00 0.78 S ATOM 0 H CYS B 7 6.315 -2.041 6.284 1.00 0.30 H new ATOM 0 HA CYS B 7 4.786 -3.830 4.462 1.00 0.50 H new ATOM 0 HB2 CYS B 7 7.164 -4.379 5.751 1.00 0.44 H new ATOM 0 HB3 CYS B 7 6.146 -4.573 7.164 1.00 0.44 H new ATOM 429 N GLY B 8 3.621 -3.624 7.454 1.00 0.25 N ATOM 430 CA GLY B 8 2.247 -3.786 8.097 1.00 0.27 C ATOM 431 C GLY B 8 1.698 -2.422 8.426 1.00 0.25 C ATOM 432 O GLY B 8 1.123 -1.755 7.591 1.00 0.27 O ATOM 0 H GLY B 8 4.373 -3.352 8.087 1.00 0.25 H new ATOM 0 HA2 GLY B 8 1.573 -4.310 7.419 1.00 0.27 H new ATOM 0 HA3 GLY B 8 2.323 -4.390 9.001 1.00 0.27 H new ATOM 436 N ASP B 9 1.896 -2.045 9.640 1.00 0.30 N ATOM 437 CA ASP B 9 1.449 -0.721 10.157 1.00 0.30 C ATOM 438 C ASP B 9 1.979 0.322 9.112 1.00 0.41 C ATOM 439 O ASP B 9 1.278 0.990 8.384 1.00 0.52 O ATOM 440 CB ASP B 9 2.088 -0.726 11.594 1.00 0.40 C ATOM 441 CG ASP B 9 3.534 -1.205 11.559 1.00 0.72 C ATOM 442 OD1 ASP B 9 3.682 -2.408 11.626 1.00 1.35 O ATOM 443 OD2 ASP B 9 4.398 -0.365 11.440 1.00 1.78 O ATOM 0 H ASP B 9 2.371 -2.620 10.335 1.00 0.30 H new ATOM 0 HA ASP B 9 0.388 -0.491 10.258 1.00 0.30 H new ATOM 0 HB2 ASP B 9 2.046 0.278 12.016 1.00 0.40 H new ATOM 0 HB3 ASP B 9 1.505 -1.372 12.251 1.00 0.40 H new ATOM 448 N HIS B 10 3.266 0.383 9.062 1.00 0.47 N ATOM 449 CA HIS B 10 4.051 1.278 8.155 1.00 0.68 C ATOM 450 C HIS B 10 3.489 1.352 6.707 1.00 0.56 C ATOM 451 O HIS B 10 3.783 2.253 5.943 1.00 0.78 O ATOM 452 CB HIS B 10 5.448 0.708 8.223 1.00 0.92 C ATOM 453 CG HIS B 10 6.505 1.642 7.653 1.00 0.97 C ATOM 454 ND1 HIS B 10 6.395 2.363 6.591 1.00 1.03 N ATOM 455 CD2 HIS B 10 7.773 1.914 8.117 1.00 1.61 C ATOM 456 CE1 HIS B 10 7.494 3.028 6.399 1.00 1.26 C ATOM 457 NE2 HIS B 10 8.377 2.776 7.327 1.00 1.64 N ATOM 0 H HIS B 10 3.860 -0.194 9.657 1.00 0.47 H new ATOM 0 HA HIS B 10 4.007 2.321 8.470 1.00 0.68 H new ATOM 0 HB2 HIS B 10 5.692 0.484 9.262 1.00 0.92 H new ATOM 0 HB3 HIS B 10 5.475 -0.236 7.679 1.00 0.92 H new ATOM 0 HD1 HIS B 10 5.570 2.405 5.992 1.00 1.03 H new ATOM 0 HD2 HIS B 10 8.210 1.481 9.004 1.00 1.61 H new ATOM 0 HE1 HIS B 10 7.657 3.705 5.574 1.00 1.26 H new ATOM 465 N LEU B 11 2.700 0.377 6.368 1.00 0.33 N ATOM 466 CA LEU B 11 2.069 0.292 5.021 1.00 0.23 C ATOM 467 C LEU B 11 0.652 0.871 5.155 1.00 0.30 C ATOM 468 O LEU B 11 0.291 1.811 4.475 1.00 0.53 O ATOM 469 CB LEU B 11 2.113 -1.200 4.624 1.00 0.14 C ATOM 470 CG LEU B 11 1.347 -1.472 3.328 1.00 0.26 C ATOM 471 CD1 LEU B 11 1.832 -0.540 2.230 1.00 0.69 C ATOM 472 CD2 LEU B 11 1.714 -2.876 2.905 1.00 0.45 C ATOM 0 H LEU B 11 2.456 -0.394 6.990 1.00 0.33 H new ATOM 0 HA LEU B 11 2.571 0.860 4.237 1.00 0.23 H new ATOM 0 HB2 LEU B 11 3.150 -1.513 4.504 1.00 0.14 H new ATOM 0 HB3 LEU B 11 1.690 -1.802 5.428 1.00 0.14 H new ATOM 0 HG LEU B 11 0.277 -1.333 3.484 1.00 0.26 H new ATOM 0 HD11 LEU B 11 1.281 -0.742 1.312 1.00 0.69 H new ATOM 0 HD12 LEU B 11 1.668 0.494 2.532 1.00 0.69 H new ATOM 0 HD13 LEU B 11 2.896 -0.703 2.058 1.00 0.69 H new ATOM 0 HD21 LEU B 11 1.193 -3.125 1.980 1.00 0.45 H new ATOM 0 HD22 LEU B 11 2.790 -2.938 2.743 1.00 0.45 H new ATOM 0 HD23 LEU B 11 1.423 -3.579 3.686 1.00 0.45 H new ATOM 484 N VAL B 12 -0.151 0.333 6.027 1.00 0.19 N ATOM 485 CA VAL B 12 -1.540 0.898 6.173 1.00 0.26 C ATOM 486 C VAL B 12 -1.487 2.434 6.392 1.00 0.40 C ATOM 487 O VAL B 12 -2.307 3.152 5.840 1.00 0.49 O ATOM 488 CB VAL B 12 -2.241 0.200 7.340 1.00 0.20 C ATOM 489 CG1 VAL B 12 -1.477 0.381 8.629 1.00 0.19 C ATOM 490 CG2 VAL B 12 -3.599 0.867 7.511 1.00 0.18 C ATOM 0 H VAL B 12 0.076 -0.454 6.636 1.00 0.19 H new ATOM 0 HA VAL B 12 -2.105 0.719 5.258 1.00 0.26 H new ATOM 0 HB VAL B 12 -2.317 -0.866 7.126 1.00 0.20 H new ATOM 0 HG11 VAL B 12 -2.002 -0.127 9.438 1.00 0.19 H new ATOM 0 HG12 VAL B 12 -0.478 -0.042 8.523 1.00 0.19 H new ATOM 0 HG13 VAL B 12 -1.398 1.444 8.859 1.00 0.19 H new ATOM 0 HG21 VAL B 12 -4.134 0.397 8.336 1.00 0.18 H new ATOM 0 HG22 VAL B 12 -3.460 1.927 7.725 1.00 0.18 H new ATOM 0 HG23 VAL B 12 -4.177 0.755 6.594 1.00 0.18 H new ATOM 500 N GLU B 13 -0.539 2.883 7.177 1.00 0.47 N ATOM 501 CA GLU B 13 -0.363 4.353 7.463 1.00 0.63 C ATOM 502 C GLU B 13 -0.455 5.197 6.156 1.00 0.61 C ATOM 503 O GLU B 13 -0.723 6.385 6.148 1.00 1.04 O ATOM 504 CB GLU B 13 1.020 4.558 8.155 1.00 0.73 C ATOM 505 CG GLU B 13 1.077 3.850 9.571 1.00 1.40 C ATOM 506 CD GLU B 13 -0.027 4.265 10.523 1.00 1.34 C ATOM 507 OE1 GLU B 13 -0.016 5.424 10.886 1.00 1.24 O ATOM 508 OE2 GLU B 13 -0.827 3.399 10.830 1.00 2.15 O ATOM 0 H GLU B 13 0.139 2.282 7.645 1.00 0.47 H new ATOM 0 HA GLU B 13 -1.163 4.693 8.121 1.00 0.63 H new ATOM 0 HB2 GLU B 13 1.809 4.160 7.517 1.00 0.73 H new ATOM 0 HB3 GLU B 13 1.213 5.624 8.273 1.00 0.73 H new ATOM 0 HG2 GLU B 13 1.029 2.771 9.426 1.00 1.40 H new ATOM 0 HG3 GLU B 13 2.040 4.067 10.034 1.00 1.40 H new ATOM 515 N ALA B 14 -0.236 4.532 5.047 1.00 0.29 N ATOM 516 CA ALA B 14 -0.277 5.173 3.711 1.00 0.50 C ATOM 517 C ALA B 14 -1.688 5.011 3.176 1.00 0.61 C ATOM 518 O ALA B 14 -2.317 5.936 2.698 1.00 0.75 O ATOM 519 CB ALA B 14 0.814 4.447 2.857 1.00 0.60 C ATOM 0 H ALA B 14 -0.023 3.535 5.022 1.00 0.29 H new ATOM 0 HA ALA B 14 -0.059 6.241 3.708 1.00 0.50 H new ATOM 0 HB1 ALA B 14 0.836 4.875 1.855 1.00 0.60 H new ATOM 0 HB2 ALA B 14 1.789 4.575 3.327 1.00 0.60 H new ATOM 0 HB3 ALA B 14 0.579 3.385 2.793 1.00 0.60 H new ATOM 525 N LEU B 15 -2.153 3.807 3.274 1.00 0.57 N ATOM 526 CA LEU B 15 -3.522 3.511 2.796 1.00 0.71 C ATOM 527 C LEU B 15 -4.574 4.480 3.384 1.00 0.81 C ATOM 528 O LEU B 15 -5.422 4.926 2.643 1.00 0.89 O ATOM 529 CB LEU B 15 -3.797 2.031 3.142 1.00 0.64 C ATOM 530 CG LEU B 15 -3.027 1.165 2.128 1.00 0.55 C ATOM 531 CD1 LEU B 15 -1.632 0.818 2.570 1.00 1.92 C ATOM 532 CD2 LEU B 15 -3.800 -0.129 1.901 1.00 0.81 C ATOM 0 H LEU B 15 -1.645 3.013 3.665 1.00 0.57 H new ATOM 0 HA LEU B 15 -3.599 3.664 1.720 1.00 0.71 H new ATOM 0 HB2 LEU B 15 -3.473 1.809 4.159 1.00 0.64 H new ATOM 0 HB3 LEU B 15 -4.865 1.819 3.094 1.00 0.64 H new ATOM 0 HG LEU B 15 -2.937 1.753 1.215 1.00 0.55 H new ATOM 0 HD11 LEU B 15 -1.150 0.207 1.807 1.00 1.92 H new ATOM 0 HD12 LEU B 15 -1.059 1.733 2.718 1.00 1.92 H new ATOM 0 HD13 LEU B 15 -1.675 0.262 3.506 1.00 1.92 H new ATOM 0 HD21 LEU B 15 -3.265 -0.752 1.184 1.00 0.81 H new ATOM 0 HD22 LEU B 15 -3.898 -0.665 2.845 1.00 0.81 H new ATOM 0 HD23 LEU B 15 -4.791 0.103 1.511 1.00 0.81 H new ATOM 544 N TYR B 16 -4.512 4.784 4.656 1.00 0.83 N ATOM 545 CA TYR B 16 -5.518 5.739 5.284 1.00 0.91 C ATOM 546 C TYR B 16 -5.831 6.963 4.378 1.00 0.97 C ATOM 547 O TYR B 16 -6.928 7.480 4.321 1.00 1.26 O ATOM 548 CB TYR B 16 -4.996 6.316 6.617 1.00 0.96 C ATOM 549 CG TYR B 16 -4.687 5.297 7.709 1.00 1.34 C ATOM 550 CD1 TYR B 16 -5.456 4.176 7.958 1.00 2.05 C ATOM 551 CD2 TYR B 16 -3.585 5.533 8.492 1.00 2.65 C ATOM 552 CE1 TYR B 16 -5.103 3.313 8.988 1.00 3.13 C ATOM 553 CE2 TYR B 16 -3.250 4.673 9.506 1.00 3.52 C ATOM 554 CZ TYR B 16 -3.998 3.561 9.764 1.00 3.59 C ATOM 555 OH TYR B 16 -3.632 2.704 10.773 1.00 4.79 O ATOM 0 H TYR B 16 -3.811 4.418 5.301 1.00 0.83 H new ATOM 0 HA TYR B 16 -6.415 5.138 5.432 1.00 0.91 H new ATOM 0 HB2 TYR B 16 -4.090 6.887 6.413 1.00 0.96 H new ATOM 0 HB3 TYR B 16 -5.736 7.018 7.001 1.00 0.96 H new ATOM 0 HD1 TYR B 16 -6.328 3.972 7.354 1.00 2.05 H new ATOM 0 HD2 TYR B 16 -2.975 6.405 8.308 1.00 2.65 H new ATOM 0 HE1 TYR B 16 -5.705 2.437 9.180 1.00 3.13 H new ATOM 0 HE2 TYR B 16 -2.379 4.879 10.111 1.00 3.52 H new ATOM 0 HH TYR B 16 -2.672 2.794 10.947 1.00 4.79 H new ATOM 565 N LEU B 17 -4.790 7.356 3.706 1.00 0.89 N ATOM 566 CA LEU B 17 -4.804 8.513 2.764 1.00 1.24 C ATOM 567 C LEU B 17 -5.022 8.000 1.324 1.00 1.28 C ATOM 568 O LEU B 17 -5.968 8.377 0.660 1.00 1.80 O ATOM 569 CB LEU B 17 -3.438 9.198 3.030 1.00 1.40 C ATOM 570 CG LEU B 17 -3.176 10.456 2.193 1.00 2.06 C ATOM 571 CD1 LEU B 17 -1.973 11.146 2.836 1.00 1.51 C ATOM 572 CD2 LEU B 17 -2.724 10.065 0.781 1.00 2.92 C ATOM 0 H LEU B 17 -3.881 6.899 3.774 1.00 0.89 H new ATOM 0 HA LEU B 17 -5.612 9.231 2.904 1.00 1.24 H new ATOM 0 HB2 LEU B 17 -3.379 9.462 4.086 1.00 1.40 H new ATOM 0 HB3 LEU B 17 -2.643 8.478 2.837 1.00 1.40 H new ATOM 0 HG LEU B 17 -4.075 11.071 2.148 1.00 2.06 H new ATOM 0 HD11 LEU B 17 -1.735 12.054 2.282 1.00 1.51 H new ATOM 0 HD12 LEU B 17 -2.210 11.402 3.869 1.00 1.51 H new ATOM 0 HD13 LEU B 17 -1.115 10.474 2.816 1.00 1.51 H new ATOM 0 HD21 LEU B 17 -2.541 10.966 0.195 1.00 2.92 H new ATOM 0 HD22 LEU B 17 -1.807 9.479 0.842 1.00 2.92 H new ATOM 0 HD23 LEU B 17 -3.502 9.472 0.301 1.00 2.92 H new ATOM 584 N VAL B 18 -4.149 7.150 0.855 1.00 0.84 N ATOM 585 CA VAL B 18 -4.327 6.621 -0.544 1.00 1.01 C ATOM 586 C VAL B 18 -5.770 6.098 -0.856 1.00 1.29 C ATOM 587 O VAL B 18 -6.254 6.264 -1.956 1.00 1.73 O ATOM 588 CB VAL B 18 -3.274 5.500 -0.757 1.00 0.82 C ATOM 589 CG1 VAL B 18 -3.367 5.018 -2.209 1.00 0.88 C ATOM 590 CG2 VAL B 18 -1.863 6.085 -0.589 1.00 0.80 C ATOM 0 H VAL B 18 -3.335 6.800 1.360 1.00 0.84 H new ATOM 0 HA VAL B 18 -4.180 7.448 -1.239 1.00 1.01 H new ATOM 0 HB VAL B 18 -3.457 4.697 -0.043 1.00 0.82 H new ATOM 0 HG11 VAL B 18 -2.634 4.229 -2.378 1.00 0.88 H new ATOM 0 HG12 VAL B 18 -4.368 4.630 -2.400 1.00 0.88 H new ATOM 0 HG13 VAL B 18 -3.166 5.851 -2.883 1.00 0.88 H new ATOM 0 HG21 VAL B 18 -1.123 5.299 -0.738 1.00 0.80 H new ATOM 0 HG22 VAL B 18 -1.707 6.875 -1.324 1.00 0.80 H new ATOM 0 HG23 VAL B 18 -1.757 6.497 0.415 1.00 0.80 H new ATOM 600 N CYS B 19 -6.448 5.485 0.082 1.00 1.19 N ATOM 601 CA CYS B 19 -7.834 4.974 -0.196 1.00 1.38 C ATOM 602 C CYS B 19 -8.923 6.084 -0.160 1.00 1.02 C ATOM 603 O CYS B 19 -10.086 5.795 0.056 1.00 1.45 O ATOM 604 CB CYS B 19 -8.229 3.893 0.856 1.00 1.91 C ATOM 605 SG CYS B 19 -7.169 2.546 1.423 1.00 2.02 S ATOM 0 H CYS B 19 -6.106 5.315 1.028 1.00 1.19 H new ATOM 0 HA CYS B 19 -7.798 4.562 -1.205 1.00 1.38 H new ATOM 0 HB2 CYS B 19 -8.516 4.442 1.753 1.00 1.91 H new ATOM 0 HB3 CYS B 19 -9.131 3.419 0.470 1.00 1.91 H new ATOM 611 N GLY B 20 -8.561 7.322 -0.378 1.00 0.56 N ATOM 612 CA GLY B 20 -9.587 8.446 -0.356 1.00 0.94 C ATOM 613 C GLY B 20 -10.316 8.597 -1.689 1.00 1.84 C ATOM 614 O GLY B 20 -10.507 9.662 -2.233 1.00 3.08 O ATOM 0 H GLY B 20 -7.604 7.618 -0.571 1.00 0.56 H new ATOM 0 HA2 GLY B 20 -10.314 8.254 0.433 1.00 0.94 H new ATOM 0 HA3 GLY B 20 -9.089 9.384 -0.109 1.00 0.94 H new ATOM 618 N GLU B 21 -10.690 7.441 -2.125 1.00 1.71 N ATOM 619 CA GLU B 21 -11.429 7.159 -3.391 1.00 2.99 C ATOM 620 C GLU B 21 -12.609 6.223 -3.034 1.00 2.93 C ATOM 621 O GLU B 21 -13.773 6.514 -3.228 1.00 3.54 O ATOM 622 CB GLU B 21 -10.383 6.527 -4.301 1.00 3.47 C ATOM 623 CG GLU B 21 -11.029 5.855 -5.552 1.00 4.02 C ATOM 624 CD GLU B 21 -10.538 4.429 -5.689 1.00 4.74 C ATOM 625 OE1 GLU B 21 -9.355 4.290 -5.922 1.00 5.29 O ATOM 626 OE2 GLU B 21 -11.360 3.552 -5.534 1.00 5.28 O ATOM 0 H GLU B 21 -10.493 6.588 -1.601 1.00 1.71 H new ATOM 0 HA GLU B 21 -11.865 8.023 -3.892 1.00 2.99 H new ATOM 0 HB2 GLU B 21 -9.675 7.290 -4.624 1.00 3.47 H new ATOM 0 HB3 GLU B 21 -9.817 5.783 -3.741 1.00 3.47 H new ATOM 0 HG2 GLU B 21 -12.115 5.867 -5.460 1.00 4.02 H new ATOM 0 HG3 GLU B 21 -10.779 6.422 -6.449 1.00 4.02 H new ATOM 633 N ARG B 22 -12.215 5.106 -2.491 1.00 2.34 N ATOM 634 CA ARG B 22 -13.125 4.029 -2.050 1.00 2.34 C ATOM 635 C ARG B 22 -13.158 3.783 -0.545 1.00 1.67 C ATOM 636 O ARG B 22 -14.185 3.752 0.104 1.00 2.05 O ATOM 637 CB ARG B 22 -12.720 2.730 -2.801 1.00 3.03 C ATOM 638 CG ARG B 22 -13.546 1.532 -2.304 1.00 3.81 C ATOM 639 CD ARG B 22 -12.686 0.795 -1.281 1.00 3.97 C ATOM 640 NE ARG B 22 -13.649 -0.003 -0.440 1.00 4.60 N ATOM 641 CZ ARG B 22 -13.796 0.277 0.784 1.00 4.19 C ATOM 642 NH1 ARG B 22 -14.283 1.382 1.088 1.00 3.50 N ATOM 643 NH2 ARG B 22 -13.443 -0.545 1.647 1.00 4.81 N ATOM 0 H ARG B 22 -11.231 4.891 -2.329 1.00 2.34 H new ATOM 0 HA ARG B 22 -14.139 4.347 -2.293 1.00 2.34 H new ATOM 0 HB2 ARG B 22 -12.871 2.862 -3.872 1.00 3.03 H new ATOM 0 HB3 ARG B 22 -11.659 2.533 -2.650 1.00 3.03 H new ATOM 0 HG2 ARG B 22 -14.480 1.867 -1.853 1.00 3.81 H new ATOM 0 HG3 ARG B 22 -13.810 0.874 -3.132 1.00 3.81 H new ATOM 0 HD2 ARG B 22 -11.963 0.144 -1.773 1.00 3.97 H new ATOM 0 HD3 ARG B 22 -12.119 1.496 -0.669 1.00 3.97 H new ATOM 0 HE ARG B 22 -14.181 -0.767 -0.857 1.00 4.60 H new ATOM 0 HH11 ARG B 22 -14.554 2.039 0.356 1.00 3.50 H new ATOM 0 HH12 ARG B 22 -14.411 1.630 2.069 1.00 3.50 H new ATOM 0 HH21 ARG B 22 -13.038 -1.438 1.365 1.00 4.81 H new ATOM 0 HH22 ARG B 22 -13.558 -0.327 2.637 1.00 4.81 H new ATOM 657 N GLY B 23 -11.985 3.585 -0.043 1.00 1.31 N ATOM 658 CA GLY B 23 -11.769 3.317 1.427 1.00 1.94 C ATOM 659 C GLY B 23 -11.400 1.883 1.863 1.00 1.61 C ATOM 660 O GLY B 23 -12.058 1.368 2.746 1.00 2.15 O ATOM 0 H GLY B 23 -11.127 3.595 -0.594 1.00 1.31 H new ATOM 0 HA2 GLY B 23 -10.979 3.983 1.774 1.00 1.94 H new ATOM 0 HA3 GLY B 23 -12.680 3.601 1.954 1.00 1.94 H new ATOM 664 N PHE B 24 -10.412 1.298 1.231 1.00 1.07 N ATOM 665 CA PHE B 24 -9.856 -0.100 1.503 1.00 0.89 C ATOM 666 C PHE B 24 -10.354 -1.485 0.942 1.00 1.12 C ATOM 667 O PHE B 24 -11.394 -1.991 1.315 1.00 1.69 O ATOM 668 CB PHE B 24 -9.769 -0.295 3.060 1.00 1.16 C ATOM 669 CG PHE B 24 -8.718 0.632 3.674 1.00 0.82 C ATOM 670 CD1 PHE B 24 -8.949 1.972 3.913 1.00 2.19 C ATOM 671 CD2 PHE B 24 -7.502 0.094 4.008 1.00 1.00 C ATOM 672 CE1 PHE B 24 -7.968 2.758 4.483 1.00 2.28 C ATOM 673 CE2 PHE B 24 -6.519 0.870 4.575 1.00 1.68 C ATOM 674 CZ PHE B 24 -6.750 2.206 4.816 1.00 1.69 C ATOM 0 H PHE B 24 -9.919 1.764 0.470 1.00 1.07 H new ATOM 0 HA PHE B 24 -8.982 0.025 0.864 1.00 0.89 H new ATOM 0 HB2 PHE B 24 -10.742 -0.095 3.509 1.00 1.16 H new ATOM 0 HB3 PHE B 24 -9.520 -1.332 3.286 1.00 1.16 H new ATOM 0 HD1 PHE B 24 -9.902 2.408 3.653 1.00 2.19 H new ATOM 0 HD2 PHE B 24 -7.314 -0.953 3.823 1.00 1.00 H new ATOM 0 HE1 PHE B 24 -8.155 3.805 4.668 1.00 2.28 H new ATOM 0 HE2 PHE B 24 -5.566 0.432 4.831 1.00 1.68 H new ATOM 0 HZ PHE B 24 -5.981 2.818 5.264 1.00 1.69 H new ATOM 684 N PHE B 25 -9.602 -2.085 0.055 1.00 0.77 N ATOM 685 CA PHE B 25 -9.967 -3.435 -0.540 1.00 0.97 C ATOM 686 C PHE B 25 -8.920 -4.527 -0.122 1.00 1.10 C ATOM 687 O PHE B 25 -9.173 -5.716 -0.240 1.00 2.08 O ATOM 688 CB PHE B 25 -10.030 -3.319 -2.095 1.00 0.79 C ATOM 689 CG PHE B 25 -11.363 -2.711 -2.578 1.00 1.45 C ATOM 690 CD1 PHE B 25 -12.579 -3.143 -2.075 1.00 2.15 C ATOM 691 CD2 PHE B 25 -11.371 -1.730 -3.543 1.00 1.93 C ATOM 692 CE1 PHE B 25 -13.768 -2.607 -2.528 1.00 2.67 C ATOM 693 CE2 PHE B 25 -12.554 -1.189 -4.000 1.00 2.50 C ATOM 694 CZ PHE B 25 -13.755 -1.628 -3.494 1.00 2.67 C ATOM 0 H PHE B 25 -8.727 -1.697 -0.298 1.00 0.77 H new ATOM 0 HA PHE B 25 -10.943 -3.735 -0.159 1.00 0.97 H new ATOM 0 HB2 PHE B 25 -9.203 -2.702 -2.446 1.00 0.79 H new ATOM 0 HB3 PHE B 25 -9.901 -4.307 -2.537 1.00 0.79 H new ATOM 0 HD1 PHE B 25 -12.597 -3.911 -1.316 1.00 2.15 H new ATOM 0 HD2 PHE B 25 -10.434 -1.378 -3.949 1.00 1.93 H new ATOM 0 HE1 PHE B 25 -14.707 -2.956 -2.124 1.00 2.67 H new ATOM 0 HE2 PHE B 25 -12.537 -0.419 -4.757 1.00 2.50 H new ATOM 0 HZ PHE B 25 -14.682 -1.207 -3.853 1.00 2.67 H new ATOM 704 N TYR B 26 -7.790 -4.024 0.329 1.00 0.83 N ATOM 705 CA TYR B 26 -6.554 -4.753 0.835 1.00 0.88 C ATOM 706 C TYR B 26 -6.556 -6.315 0.860 1.00 0.70 C ATOM 707 O TYR B 26 -7.491 -6.923 1.336 1.00 1.03 O ATOM 708 CB TYR B 26 -6.332 -4.131 2.240 1.00 1.25 C ATOM 709 CG TYR B 26 -5.181 -4.777 3.022 1.00 0.52 C ATOM 710 CD1 TYR B 26 -3.868 -4.649 2.620 1.00 1.53 C ATOM 711 CD2 TYR B 26 -5.460 -5.501 4.163 1.00 1.25 C ATOM 712 CE1 TYR B 26 -2.854 -5.242 3.357 1.00 1.64 C ATOM 713 CE2 TYR B 26 -4.439 -6.088 4.888 1.00 1.49 C ATOM 714 CZ TYR B 26 -3.141 -5.959 4.488 1.00 1.15 C ATOM 715 OH TYR B 26 -2.146 -6.551 5.225 1.00 1.86 O ATOM 0 H TYR B 26 -7.660 -3.013 0.372 1.00 0.83 H new ATOM 0 HA TYR B 26 -5.742 -4.608 0.122 1.00 0.88 H new ATOM 0 HB2 TYR B 26 -6.132 -3.065 2.129 1.00 1.25 H new ATOM 0 HB3 TYR B 26 -7.251 -4.224 2.819 1.00 1.25 H new ATOM 0 HD1 TYR B 26 -3.629 -4.086 1.730 1.00 1.53 H new ATOM 0 HD2 TYR B 26 -6.483 -5.610 4.492 1.00 1.25 H new ATOM 0 HE1 TYR B 26 -1.828 -5.137 3.036 1.00 1.64 H new ATOM 0 HE2 TYR B 26 -4.671 -6.653 5.778 1.00 1.49 H new ATOM 0 HH TYR B 26 -2.540 -7.015 5.993 1.00 1.86 H new