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 18 ASN : amide:sc= 0.673 X(o=1.3,f=1.3) USER MOD Set 1.2: A 19 TYR OH : rot 78:sc= 0.598 USER MOD Set 2.1: A 12 SER OG : rot 4:sc= 1.15 USER MOD Set 2.2: A 14 TYR OH : rot -15:sc= 1.21 USER MOD Set 2.3: B 4 GLN : amide:sc= -3.97! C(o=-1.6!,f=-3.6!) USER MOD Single : A 5 GLN : amide:sc= -0.407 X(o=-0.41,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.545 USER MOD Single : A 9 SER OG : rot 88:sc= 0.752 USER MOD Single : A 15 GLN : amide:sc= -20.5! C(o=-20!,f=-30!) USER MOD Single : A 21 ASN : amide:sc= -0.983 K(o=-0.98,f=-7!) USER MOD Single : B 1 PHE N :NH3+ -123:sc= 0.0889 (180deg=0) USER MOD Single : B 3 ASN :FLIP amide:sc= 0.454 F(o=-3.2!,f=0.45) USER MOD Single : B 5 HIS : no HE2:sc= -0.621! C(o=-0.62!,f=-2.8!) USER MOD Single : B 10 HIS : no HD1:sc= -12.5! C(o=-13!,f=-14!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -1.419 -4.154 -2.978 1.00 1.96 N ATOM 9 CA ILE A 2 -0.326 -3.302 -2.324 1.00 1.82 C ATOM 10 C ILE A 2 0.845 -4.244 -1.976 1.00 1.81 C ATOM 11 O ILE A 2 1.961 -4.187 -2.445 1.00 1.86 O ATOM 12 CB ILE A 2 -0.859 -2.609 -0.983 1.00 1.38 C ATOM 13 CG1 ILE A 2 -2.271 -2.003 -1.117 1.00 2.27 C ATOM 14 CG2 ILE A 2 0.077 -1.447 -0.647 1.00 1.93 C ATOM 15 CD1 ILE A 2 -2.900 -1.852 0.290 1.00 2.02 C ATOM 0 HA ILE A 2 -0.017 -2.512 -3.009 1.00 1.82 H new ATOM 0 HB ILE A 2 -0.891 -3.387 -0.221 1.00 1.38 H new ATOM 0 HG12 ILE A 2 -2.217 -1.032 -1.610 1.00 2.27 H new ATOM 0 HG13 ILE A 2 -2.896 -2.643 -1.740 1.00 2.27 H new ATOM 0 HG21 ILE A 2 -0.264 -0.957 0.265 1.00 1.93 H new ATOM 0 HG22 ILE A 2 1.088 -1.826 -0.498 1.00 1.93 H new ATOM 0 HG23 ILE A 2 0.075 -0.729 -1.467 1.00 1.93 H new ATOM 0 HD11 ILE A 2 -3.898 -1.424 0.198 1.00 2.02 H new ATOM 0 HD12 ILE A 2 -2.967 -2.831 0.765 1.00 2.02 H new ATOM 0 HD13 ILE A 2 -2.278 -1.195 0.898 1.00 2.02 H new ATOM 27 N VAL A 3 0.462 -5.098 -1.096 1.00 1.83 N ATOM 28 CA VAL A 3 1.227 -6.204 -0.459 1.00 1.82 C ATOM 29 C VAL A 3 2.431 -6.828 -1.239 1.00 1.76 C ATOM 30 O VAL A 3 2.545 -6.674 -2.436 1.00 3.01 O ATOM 31 CB VAL A 3 0.023 -7.108 -0.119 1.00 2.31 C ATOM 32 CG1 VAL A 3 -0.562 -7.734 -1.405 1.00 3.64 C ATOM 33 CG2 VAL A 3 0.359 -8.153 0.845 1.00 0.97 C ATOM 0 H VAL A 3 -0.493 -5.069 -0.740 1.00 1.83 H new ATOM 0 HA VAL A 3 1.854 -5.916 0.385 1.00 1.82 H new ATOM 0 HB VAL A 3 -0.729 -6.472 0.348 1.00 2.31 H new ATOM 0 HG11 VAL A 3 -1.410 -8.368 -1.148 1.00 3.64 H new ATOM 0 HG12 VAL A 3 -0.892 -6.942 -2.077 1.00 3.64 H new ATOM 0 HG13 VAL A 3 0.203 -8.334 -1.898 1.00 3.64 H new ATOM 0 HG21 VAL A 3 -0.524 -8.759 1.048 1.00 0.97 H new ATOM 0 HG22 VAL A 3 1.147 -8.786 0.436 1.00 0.97 H new ATOM 0 HG23 VAL A 3 0.705 -7.695 1.772 1.00 0.97 H new ATOM 43 N GLU A 4 3.287 -7.524 -0.533 1.00 0.89 N ATOM 44 CA GLU A 4 4.543 -8.199 -1.071 1.00 0.69 C ATOM 45 C GLU A 4 5.468 -7.454 -2.082 1.00 0.19 C ATOM 46 O GLU A 4 6.548 -7.888 -2.433 1.00 0.62 O ATOM 47 CB GLU A 4 4.129 -9.572 -1.684 1.00 0.84 C ATOM 48 CG GLU A 4 4.044 -10.634 -0.531 1.00 1.65 C ATOM 49 CD GLU A 4 2.844 -10.434 0.345 1.00 2.37 C ATOM 50 OE1 GLU A 4 1.789 -10.895 -0.045 1.00 2.73 O ATOM 51 OE2 GLU A 4 2.991 -9.824 1.390 1.00 3.04 O ATOM 0 H GLU A 4 3.166 -7.668 0.469 1.00 0.89 H new ATOM 0 HA GLU A 4 5.180 -8.251 -0.188 1.00 0.69 H new ATOM 0 HB2 GLU A 4 3.167 -9.485 -2.189 1.00 0.84 H new ATOM 0 HB3 GLU A 4 4.856 -9.886 -2.433 1.00 0.84 H new ATOM 0 HG2 GLU A 4 4.012 -11.634 -0.964 1.00 1.65 H new ATOM 0 HG3 GLU A 4 4.947 -10.579 0.077 1.00 1.65 H new ATOM 58 N GLN A 5 5.047 -6.322 -2.542 1.00 0.39 N ATOM 59 CA GLN A 5 5.800 -5.466 -3.509 1.00 0.41 C ATOM 60 C GLN A 5 5.846 -4.089 -2.842 1.00 0.21 C ATOM 61 O GLN A 5 6.889 -3.493 -2.658 1.00 0.54 O ATOM 62 CB GLN A 5 5.013 -5.491 -4.850 1.00 0.88 C ATOM 63 CG GLN A 5 4.866 -6.995 -5.319 1.00 1.93 C ATOM 64 CD GLN A 5 4.250 -7.151 -6.703 1.00 1.94 C ATOM 65 OE1 GLN A 5 4.169 -8.218 -7.256 1.00 2.88 O ATOM 66 NE2 GLN A 5 3.787 -6.147 -7.351 1.00 1.57 N ATOM 0 H GLN A 5 4.149 -5.922 -2.271 1.00 0.39 H new ATOM 0 HA GLN A 5 6.816 -5.788 -3.737 1.00 0.41 H new ATOM 0 HB2 GLN A 5 4.031 -5.037 -4.721 1.00 0.88 H new ATOM 0 HB3 GLN A 5 5.537 -4.908 -5.607 1.00 0.88 H new ATOM 0 HG2 GLN A 5 5.850 -7.465 -5.315 1.00 1.93 H new ATOM 0 HG3 GLN A 5 4.253 -7.533 -4.596 1.00 1.93 H new ATOM 0 HE21 GLN A 5 3.824 -5.214 -6.940 1.00 1.57 H new ATOM 0 HE22 GLN A 5 3.381 -6.281 -8.277 1.00 1.57 H new ATOM 75 N CYS A 6 4.696 -3.608 -2.458 1.00 0.84 N ATOM 76 CA CYS A 6 4.632 -2.271 -1.794 1.00 1.21 C ATOM 77 C CYS A 6 4.679 -2.457 -0.259 1.00 1.61 C ATOM 78 O CYS A 6 4.323 -1.644 0.566 1.00 2.43 O ATOM 79 CB CYS A 6 3.366 -1.721 -2.356 1.00 1.71 C ATOM 80 SG CYS A 6 3.068 -2.181 -4.092 1.00 2.05 S ATOM 0 H CYS A 6 3.799 -4.080 -2.574 1.00 0.84 H new ATOM 0 HA CYS A 6 5.458 -1.584 -1.976 1.00 1.21 H new ATOM 0 HB2 CYS A 6 2.530 -2.069 -1.750 1.00 1.71 H new ATOM 0 HB3 CYS A 6 3.387 -0.634 -2.277 1.00 1.71 H new ATOM 86 N CYS A 7 5.122 -3.639 0.044 1.00 1.23 N ATOM 87 CA CYS A 7 5.316 -4.130 1.416 1.00 1.45 C ATOM 88 C CYS A 7 6.697 -4.877 1.433 1.00 1.25 C ATOM 89 O CYS A 7 7.371 -4.902 2.437 1.00 1.34 O ATOM 90 CB CYS A 7 4.068 -4.967 1.664 1.00 1.74 C ATOM 91 SG CYS A 7 4.035 -6.013 3.141 1.00 2.03 S ATOM 0 H CYS A 7 5.373 -4.328 -0.665 1.00 1.23 H new ATOM 0 HA CYS A 7 5.392 -3.398 2.220 1.00 1.45 H new ATOM 0 HB2 CYS A 7 3.215 -4.290 1.713 1.00 1.74 H new ATOM 0 HB3 CYS A 7 3.916 -5.608 0.796 1.00 1.74 H new ATOM 97 N THR A 8 7.079 -5.454 0.315 1.00 1.08 N ATOM 98 CA THR A 8 8.403 -6.206 0.221 1.00 0.93 C ATOM 99 C THR A 8 9.243 -5.878 -1.046 1.00 0.70 C ATOM 100 O THR A 8 10.338 -5.354 -0.973 1.00 1.28 O ATOM 101 CB THR A 8 8.147 -7.740 0.234 1.00 0.68 C ATOM 102 OG1 THR A 8 7.063 -7.902 1.130 1.00 1.37 O ATOM 103 CG2 THR A 8 9.232 -8.458 1.009 1.00 1.17 C ATOM 0 H THR A 8 6.536 -5.443 -0.548 1.00 1.08 H new ATOM 0 HA THR A 8 8.976 -5.877 1.088 1.00 0.93 H new ATOM 0 HB THR A 8 8.043 -8.098 -0.790 1.00 0.68 H new ATOM 0 HG1 THR A 8 6.833 -8.852 1.197 1.00 1.37 H new ATOM 0 HG21 THR A 8 9.033 -9.530 1.005 1.00 1.17 H new ATOM 0 HG22 THR A 8 10.199 -8.267 0.544 1.00 1.17 H new ATOM 0 HG23 THR A 8 9.246 -8.095 2.037 1.00 1.17 H new ATOM 111 N SER A 9 8.689 -6.181 -2.189 1.00 0.65 N ATOM 112 CA SER A 9 9.351 -5.948 -3.543 1.00 0.64 C ATOM 113 C SER A 9 9.013 -4.602 -4.240 1.00 1.05 C ATOM 114 O SER A 9 8.113 -4.484 -5.044 1.00 2.23 O ATOM 115 CB SER A 9 8.955 -7.102 -4.497 1.00 0.78 C ATOM 116 OG SER A 9 9.080 -8.249 -3.662 1.00 2.39 O ATOM 0 H SER A 9 7.762 -6.601 -2.259 1.00 0.65 H new ATOM 0 HA SER A 9 10.420 -5.911 -3.334 1.00 0.64 H new ATOM 0 HB2 SER A 9 7.940 -6.985 -4.876 1.00 0.78 H new ATOM 0 HB3 SER A 9 9.614 -7.157 -5.363 1.00 0.78 H new ATOM 0 HG SER A 9 8.235 -8.404 -3.190 1.00 2.39 H new ATOM 122 N ILE A 10 9.787 -3.638 -3.861 1.00 0.55 N ATOM 123 CA ILE A 10 9.748 -2.193 -4.330 1.00 0.93 C ATOM 124 C ILE A 10 8.665 -1.690 -5.348 1.00 0.96 C ATOM 125 O ILE A 10 8.825 -1.614 -6.549 1.00 1.16 O ATOM 126 CB ILE A 10 11.190 -1.857 -4.863 1.00 1.38 C ATOM 127 CG1 ILE A 10 12.160 -1.980 -3.647 1.00 1.65 C ATOM 128 CG2 ILE A 10 11.267 -0.383 -5.360 1.00 1.34 C ATOM 129 CD1 ILE A 10 13.607 -1.563 -4.030 1.00 2.15 C ATOM 0 H ILE A 10 10.526 -3.794 -3.175 1.00 0.55 H new ATOM 0 HA ILE A 10 9.419 -1.649 -3.444 1.00 0.93 H new ATOM 0 HB ILE A 10 11.442 -2.529 -5.684 1.00 1.38 H new ATOM 0 HG12 ILE A 10 11.803 -1.352 -2.830 1.00 1.65 H new ATOM 0 HG13 ILE A 10 12.160 -3.007 -3.283 1.00 1.65 H new ATOM 0 HG21 ILE A 10 12.273 -0.174 -5.724 1.00 1.34 H new ATOM 0 HG22 ILE A 10 10.551 -0.234 -6.168 1.00 1.34 H new ATOM 0 HG23 ILE A 10 11.031 0.291 -4.537 1.00 1.34 H new ATOM 0 HD11 ILE A 10 14.256 -1.661 -3.160 1.00 2.15 H new ATOM 0 HD12 ILE A 10 13.972 -2.208 -4.829 1.00 2.15 H new ATOM 0 HD13 ILE A 10 13.609 -0.527 -4.370 1.00 2.15 H new ATOM 141 N CYS A 11 7.548 -1.354 -4.764 1.00 0.76 N ATOM 142 CA CYS A 11 6.326 -0.828 -5.477 1.00 0.74 C ATOM 143 C CYS A 11 5.687 0.389 -4.666 1.00 0.48 C ATOM 144 O CYS A 11 4.915 0.134 -3.775 1.00 1.19 O ATOM 145 CB CYS A 11 5.518 -2.157 -5.591 1.00 1.39 C ATOM 146 SG CYS A 11 3.800 -2.341 -6.133 1.00 2.63 S ATOM 0 H CYS A 11 7.418 -1.425 -3.755 1.00 0.76 H new ATOM 0 HA CYS A 11 6.443 -0.357 -6.453 1.00 0.74 H new ATOM 0 HB2 CYS A 11 6.101 -2.795 -6.255 1.00 1.39 H new ATOM 0 HB3 CYS A 11 5.559 -2.607 -4.599 1.00 1.39 H new ATOM 152 N SER A 12 5.979 1.656 -4.906 1.00 0.71 N ATOM 153 CA SER A 12 5.340 2.814 -4.091 1.00 0.94 C ATOM 154 C SER A 12 4.595 4.147 -4.512 1.00 1.04 C ATOM 155 O SER A 12 5.202 5.068 -5.006 1.00 2.60 O ATOM 156 CB SER A 12 6.402 3.304 -3.117 1.00 2.73 C ATOM 157 OG SER A 12 7.543 3.627 -3.921 1.00 2.74 O ATOM 0 H SER A 12 6.631 1.961 -5.628 1.00 0.71 H new ATOM 0 HA SER A 12 4.445 2.228 -3.880 1.00 0.94 H new ATOM 0 HB2 SER A 12 6.053 4.176 -2.563 1.00 2.73 H new ATOM 0 HB3 SER A 12 6.645 2.536 -2.383 1.00 2.73 H new ATOM 0 HG SER A 12 7.319 3.511 -4.868 1.00 2.74 H new ATOM 163 N LEU A 13 3.304 4.184 -4.291 1.00 0.45 N ATOM 164 CA LEU A 13 2.275 5.269 -4.530 1.00 0.25 C ATOM 165 C LEU A 13 1.350 4.848 -5.645 1.00 0.45 C ATOM 166 O LEU A 13 0.146 4.730 -5.525 1.00 0.76 O ATOM 167 CB LEU A 13 3.000 6.612 -4.882 1.00 0.69 C ATOM 168 CG LEU A 13 2.007 7.771 -5.021 1.00 0.70 C ATOM 169 CD1 LEU A 13 1.387 8.092 -3.660 1.00 0.66 C ATOM 170 CD2 LEU A 13 2.803 8.991 -5.460 1.00 1.49 C ATOM 0 H LEU A 13 2.851 3.365 -3.886 1.00 0.45 H new ATOM 0 HA LEU A 13 1.683 5.424 -3.628 1.00 0.25 H new ATOM 0 HB2 LEU A 13 3.728 6.847 -4.106 1.00 0.69 H new ATOM 0 HB3 LEU A 13 3.554 6.494 -5.813 1.00 0.69 H new ATOM 0 HG LEU A 13 1.222 7.509 -5.730 1.00 0.70 H new ATOM 0 HD11 LEU A 13 0.682 8.917 -3.767 1.00 0.66 H new ATOM 0 HD12 LEU A 13 0.863 7.214 -3.282 1.00 0.66 H new ATOM 0 HD13 LEU A 13 2.173 8.375 -2.960 1.00 0.66 H new ATOM 0 HD21 LEU A 13 2.132 9.843 -5.571 1.00 1.49 H new ATOM 0 HD22 LEU A 13 3.560 9.221 -4.710 1.00 1.49 H new ATOM 0 HD23 LEU A 13 3.289 8.785 -6.414 1.00 1.49 H new ATOM 182 N TYR A 14 2.033 4.577 -6.700 1.00 0.59 N ATOM 183 CA TYR A 14 1.366 4.141 -7.979 1.00 0.85 C ATOM 184 C TYR A 14 0.612 2.845 -7.749 1.00 0.55 C ATOM 185 O TYR A 14 -0.283 2.475 -8.470 1.00 0.87 O ATOM 186 CB TYR A 14 2.426 3.931 -9.103 1.00 1.22 C ATOM 187 CG TYR A 14 3.803 3.650 -8.512 1.00 1.38 C ATOM 188 CD1 TYR A 14 4.591 4.704 -8.105 1.00 1.67 C ATOM 189 CD2 TYR A 14 4.267 2.366 -8.357 1.00 2.38 C ATOM 190 CE1 TYR A 14 5.828 4.477 -7.543 1.00 1.89 C ATOM 191 CE2 TYR A 14 5.509 2.149 -7.793 1.00 2.77 C ATOM 192 CZ TYR A 14 6.285 3.200 -7.386 1.00 2.17 C ATOM 193 OH TYR A 14 7.509 2.964 -6.810 1.00 2.67 O ATOM 0 H TYR A 14 3.050 4.634 -6.752 1.00 0.59 H new ATOM 0 HA TYR A 14 0.670 4.920 -8.290 1.00 0.85 H new ATOM 0 HB2 TYR A 14 2.124 3.101 -9.741 1.00 1.22 H new ATOM 0 HB3 TYR A 14 2.472 4.818 -9.735 1.00 1.22 H new ATOM 0 HD1 TYR A 14 4.236 5.717 -8.228 1.00 1.67 H new ATOM 0 HD2 TYR A 14 3.663 1.529 -8.675 1.00 2.38 H new ATOM 0 HE1 TYR A 14 6.437 5.310 -7.226 1.00 1.89 H new ATOM 0 HE2 TYR A 14 5.872 1.139 -7.672 1.00 2.77 H new ATOM 0 HH TYR A 14 8.026 3.796 -6.788 1.00 2.67 H new ATOM 203 N GLN A 15 1.012 2.169 -6.716 1.00 0.21 N ATOM 204 CA GLN A 15 0.338 0.879 -6.397 1.00 0.47 C ATOM 205 C GLN A 15 -0.436 0.902 -5.084 1.00 0.61 C ATOM 206 O GLN A 15 -0.791 -0.115 -4.533 1.00 0.48 O ATOM 207 CB GLN A 15 1.476 -0.163 -6.431 1.00 0.47 C ATOM 208 CG GLN A 15 2.657 0.410 -5.576 1.00 2.01 C ATOM 209 CD GLN A 15 2.248 0.701 -4.154 1.00 3.79 C ATOM 210 OE1 GLN A 15 2.594 1.710 -3.608 1.00 4.73 O ATOM 211 NE2 GLN A 15 1.519 -0.100 -3.477 1.00 4.56 N ATOM 0 H GLN A 15 1.764 2.444 -6.085 1.00 0.21 H new ATOM 0 HA GLN A 15 -0.446 0.642 -7.116 1.00 0.47 H new ATOM 0 HB2 GLN A 15 1.136 -1.117 -6.027 1.00 0.47 H new ATOM 0 HB3 GLN A 15 1.798 -0.348 -7.456 1.00 0.47 H new ATOM 0 HG2 GLN A 15 3.481 -0.303 -5.576 1.00 2.01 H new ATOM 0 HG3 GLN A 15 3.027 1.325 -6.039 1.00 2.01 H new ATOM 0 HE21 GLN A 15 1.197 -0.973 -3.895 1.00 4.56 H new ATOM 0 HE22 GLN A 15 1.259 0.134 -2.519 1.00 4.56 H new ATOM 220 N LEU A 16 -0.677 2.082 -4.612 1.00 1.04 N ATOM 221 CA LEU A 16 -1.425 2.284 -3.367 1.00 1.19 C ATOM 222 C LEU A 16 -2.780 2.715 -3.867 1.00 1.28 C ATOM 223 O LEU A 16 -3.774 2.185 -3.419 1.00 1.42 O ATOM 224 CB LEU A 16 -0.680 3.353 -2.511 1.00 1.10 C ATOM 225 CG LEU A 16 0.394 2.552 -1.755 1.00 0.97 C ATOM 226 CD1 LEU A 16 1.527 3.429 -1.297 1.00 1.50 C ATOM 227 CD2 LEU A 16 -0.210 1.860 -0.528 1.00 1.68 C ATOM 0 H LEU A 16 -0.371 2.945 -5.061 1.00 1.04 H new ATOM 0 HA LEU A 16 -1.517 1.418 -2.711 1.00 1.19 H new ATOM 0 HB2 LEU A 16 -0.233 4.124 -3.138 1.00 1.10 H new ATOM 0 HB3 LEU A 16 -1.359 3.856 -1.823 1.00 1.10 H new ATOM 0 HG LEU A 16 0.780 1.810 -2.454 1.00 0.97 H new ATOM 0 HD11 LEU A 16 2.264 2.825 -0.768 1.00 1.50 H new ATOM 0 HD12 LEU A 16 1.996 3.898 -2.162 1.00 1.50 H new ATOM 0 HD13 LEU A 16 1.143 4.200 -0.629 1.00 1.50 H new ATOM 0 HD21 LEU A 16 0.566 1.299 -0.008 1.00 1.68 H new ATOM 0 HD22 LEU A 16 -0.628 2.610 0.144 1.00 1.68 H new ATOM 0 HD23 LEU A 16 -0.999 1.178 -0.846 1.00 1.68 H new ATOM 239 N GLU A 17 -2.779 3.635 -4.794 1.00 1.21 N ATOM 240 CA GLU A 17 -4.099 4.112 -5.351 1.00 1.34 C ATOM 241 C GLU A 17 -4.927 2.845 -5.736 1.00 1.29 C ATOM 242 O GLU A 17 -6.047 2.620 -5.334 1.00 1.33 O ATOM 243 CB GLU A 17 -3.783 5.040 -6.581 1.00 1.29 C ATOM 244 CG GLU A 17 -3.226 4.260 -7.845 1.00 1.53 C ATOM 245 CD GLU A 17 -4.286 3.449 -8.630 1.00 2.35 C ATOM 246 OE1 GLU A 17 -5.472 3.668 -8.448 1.00 2.70 O ATOM 247 OE2 GLU A 17 -3.834 2.608 -9.381 1.00 3.36 O ATOM 0 H GLU A 17 -1.947 4.074 -5.189 1.00 1.21 H new ATOM 0 HA GLU A 17 -4.687 4.692 -4.639 1.00 1.34 H new ATOM 0 HB2 GLU A 17 -4.691 5.572 -6.865 1.00 1.29 H new ATOM 0 HB3 GLU A 17 -3.054 5.792 -6.279 1.00 1.29 H new ATOM 0 HG2 GLU A 17 -2.764 4.978 -8.523 1.00 1.53 H new ATOM 0 HG3 GLU A 17 -2.440 3.580 -7.517 1.00 1.53 H new ATOM 254 N ASN A 18 -4.267 2.036 -6.502 1.00 1.20 N ATOM 255 CA ASN A 18 -4.733 0.728 -7.070 1.00 1.13 C ATOM 256 C ASN A 18 -5.644 -0.076 -6.088 1.00 1.33 C ATOM 257 O ASN A 18 -6.565 -0.773 -6.472 1.00 1.46 O ATOM 258 CB ASN A 18 -3.372 0.066 -7.489 1.00 0.96 C ATOM 259 CG ASN A 18 -3.553 -0.841 -8.673 1.00 1.20 C ATOM 260 OD1 ASN A 18 -3.461 -2.046 -8.606 1.00 1.10 O ATOM 261 ND2 ASN A 18 -3.813 -0.293 -9.801 1.00 2.24 N ATOM 0 H ASN A 18 -3.313 2.252 -6.792 1.00 1.20 H new ATOM 0 HA ASN A 18 -5.414 0.802 -7.918 1.00 1.13 H new ATOM 0 HB2 ASN A 18 -2.645 0.842 -7.729 1.00 0.96 H new ATOM 0 HB3 ASN A 18 -2.967 -0.501 -6.651 1.00 0.96 H new ATOM 0 HD21 ASN A 18 -3.940 -0.871 -10.632 1.00 2.24 H new ATOM 0 HD22 ASN A 18 -3.893 0.722 -9.869 1.00 2.24 H new ATOM 268 N TYR A 19 -5.357 0.059 -4.823 1.00 1.37 N ATOM 269 CA TYR A 19 -6.134 -0.642 -3.728 1.00 1.56 C ATOM 270 C TYR A 19 -6.899 0.444 -2.894 1.00 1.70 C ATOM 271 O TYR A 19 -7.891 0.209 -2.225 1.00 1.83 O ATOM 272 CB TYR A 19 -5.028 -1.497 -2.940 1.00 1.46 C ATOM 273 CG TYR A 19 -4.227 -2.187 -4.046 1.00 1.53 C ATOM 274 CD1 TYR A 19 -4.832 -3.078 -4.897 1.00 2.67 C ATOM 275 CD2 TYR A 19 -2.901 -1.900 -4.223 1.00 1.40 C ATOM 276 CE1 TYR A 19 -4.115 -3.670 -5.916 1.00 3.24 C ATOM 277 CE2 TYR A 19 -2.187 -2.495 -5.243 1.00 1.80 C ATOM 278 CZ TYR A 19 -2.793 -3.376 -6.087 1.00 2.64 C ATOM 279 OH TYR A 19 -2.084 -3.946 -7.108 1.00 3.36 O ATOM 0 H TYR A 19 -4.594 0.642 -4.480 1.00 1.37 H new ATOM 0 HA TYR A 19 -6.918 -1.325 -4.057 1.00 1.56 H new ATOM 0 HB2 TYR A 19 -4.392 -0.857 -2.328 1.00 1.46 H new ATOM 0 HB3 TYR A 19 -5.489 -2.223 -2.270 1.00 1.46 H new ATOM 0 HD1 TYR A 19 -5.877 -3.317 -4.768 1.00 2.67 H new ATOM 0 HD2 TYR A 19 -2.410 -1.203 -3.560 1.00 1.40 H new ATOM 0 HE1 TYR A 19 -4.601 -4.369 -6.581 1.00 3.24 H new ATOM 0 HE2 TYR A 19 -1.141 -2.261 -5.373 1.00 1.80 H new ATOM 0 HH TYR A 19 -2.297 -3.490 -7.949 1.00 3.36 H new ATOM 289 N CYS A 20 -6.375 1.628 -3.007 1.00 1.72 N ATOM 290 CA CYS A 20 -6.821 2.911 -2.373 1.00 1.93 C ATOM 291 C CYS A 20 -7.358 3.904 -3.452 1.00 2.28 C ATOM 292 O CYS A 20 -6.778 4.932 -3.731 1.00 2.84 O ATOM 293 CB CYS A 20 -5.625 3.478 -1.668 1.00 1.54 C ATOM 294 SG CYS A 20 -6.032 4.574 -0.290 1.00 1.37 S ATOM 0 H CYS A 20 -5.550 1.773 -3.589 1.00 1.72 H new ATOM 0 HA CYS A 20 -7.638 2.739 -1.673 1.00 1.93 H new ATOM 0 HB2 CYS A 20 -5.013 2.657 -1.296 1.00 1.54 H new ATOM 0 HB3 CYS A 20 -5.019 4.027 -2.388 1.00 1.54 H new ATOM 300 N ASN A 21 -8.456 3.573 -4.056 1.00 2.16 N ATOM 301 CA ASN A 21 -9.038 4.483 -5.110 1.00 2.51 C ATOM 302 C ASN A 21 -10.577 4.550 -5.090 1.00 2.39 C ATOM 303 O ASN A 21 -11.171 4.719 -4.041 1.00 2.06 O ATOM 304 CB ASN A 21 -8.486 3.991 -6.491 1.00 3.12 C ATOM 305 CG ASN A 21 -8.499 2.488 -6.597 1.00 2.92 C ATOM 306 OD1 ASN A 21 -9.307 1.804 -6.000 1.00 2.33 O ATOM 307 ND2 ASN A 21 -7.626 1.920 -7.343 1.00 3.58 N ATOM 0 H ASN A 21 -8.985 2.719 -3.878 1.00 2.16 H new ATOM 0 HA ASN A 21 -8.731 5.510 -4.910 1.00 2.51 H new ATOM 0 HB2 ASN A 21 -9.086 4.417 -7.295 1.00 3.12 H new ATOM 0 HB3 ASN A 21 -7.468 4.356 -6.626 1.00 3.12 H new ATOM 0 HD21 ASN A 21 -7.614 0.904 -7.431 1.00 3.58 H new ATOM 0 HD22 ASN A 21 -6.943 2.484 -7.849 1.00 3.58 H new ATOM 315 N PHE B 1 12.268 5.859 -4.112 1.00 5.09 N ATOM 316 CA PHE B 1 11.182 6.652 -3.444 1.00 3.83 C ATOM 317 C PHE B 1 10.794 6.046 -2.062 1.00 3.15 C ATOM 318 O PHE B 1 11.470 5.156 -1.592 1.00 4.15 O ATOM 319 CB PHE B 1 9.990 6.677 -4.450 1.00 3.64 C ATOM 320 CG PHE B 1 8.932 7.696 -4.017 1.00 2.69 C ATOM 321 CD1 PHE B 1 9.267 9.029 -3.885 1.00 2.72 C ATOM 322 CD2 PHE B 1 7.638 7.301 -3.756 1.00 2.39 C ATOM 323 CE1 PHE B 1 8.324 9.956 -3.496 1.00 2.03 C ATOM 324 CE2 PHE B 1 6.692 8.226 -3.366 1.00 1.75 C ATOM 325 CZ PHE B 1 7.034 9.555 -3.235 1.00 1.13 C ATOM 0 H1 PHE B 1 13.076 6.481 -4.316 1.00 5.09 H new ATOM 0 H2 PHE B 1 12.573 5.090 -3.482 1.00 5.09 H new ATOM 0 H3 PHE B 1 11.908 5.457 -5.001 1.00 5.09 H new ATOM 0 HA PHE B 1 11.508 7.667 -3.216 1.00 3.83 H new ATOM 0 HB2 PHE B 1 10.355 6.926 -5.446 1.00 3.64 H new ATOM 0 HB3 PHE B 1 9.542 5.686 -4.514 1.00 3.64 H new ATOM 0 HD1 PHE B 1 10.278 9.349 -4.089 1.00 2.72 H new ATOM 0 HD2 PHE B 1 7.363 6.262 -3.857 1.00 2.39 H new ATOM 0 HE1 PHE B 1 8.597 10.996 -3.396 1.00 2.03 H new ATOM 0 HE2 PHE B 1 5.680 7.908 -3.163 1.00 1.75 H new ATOM 0 HZ PHE B 1 6.293 10.278 -2.929 1.00 1.13 H new ATOM 335 N VAL B 2 9.747 6.537 -1.452 1.00 1.99 N ATOM 336 CA VAL B 2 9.192 6.089 -0.104 1.00 2.68 C ATOM 337 C VAL B 2 9.285 4.556 0.132 1.00 2.37 C ATOM 338 O VAL B 2 8.372 3.768 0.008 1.00 2.65 O ATOM 339 CB VAL B 2 7.743 6.558 -0.020 1.00 3.55 C ATOM 340 CG1 VAL B 2 7.124 6.197 1.347 1.00 4.86 C ATOM 341 CG2 VAL B 2 7.666 8.090 -0.142 1.00 3.95 C ATOM 0 H VAL B 2 9.200 7.295 -1.860 1.00 1.99 H new ATOM 0 HA VAL B 2 9.802 6.536 0.681 1.00 2.68 H new ATOM 0 HB VAL B 2 7.205 6.068 -0.831 1.00 3.55 H new ATOM 0 HG11 VAL B 2 6.091 6.542 1.381 1.00 4.86 H new ATOM 0 HG12 VAL B 2 7.150 5.116 1.484 1.00 4.86 H new ATOM 0 HG13 VAL B 2 7.694 6.677 2.143 1.00 4.86 H new ATOM 0 HG21 VAL B 2 6.625 8.408 -0.080 1.00 3.95 H new ATOM 0 HG22 VAL B 2 8.234 8.548 0.667 1.00 3.95 H new ATOM 0 HG23 VAL B 2 8.084 8.400 -1.100 1.00 3.95 H new ATOM 351 N ASN B 3 10.495 4.269 0.461 1.00 2.73 N ATOM 352 CA ASN B 3 11.121 2.944 0.795 1.00 2.96 C ATOM 353 C ASN B 3 10.243 1.662 0.896 1.00 2.36 C ATOM 354 O ASN B 3 10.297 0.904 1.841 1.00 3.12 O ATOM 355 CB ASN B 3 11.908 3.255 2.093 1.00 4.66 C ATOM 356 CG ASN B 3 12.850 4.437 1.893 1.00 5.61 C ATOM 357 OD1 ASN B 3 13.001 5.032 0.756 1.00 6.95 O flip ATOM 358 ND2 ASN B 3 13.505 4.882 2.798 1.00 5.26 N flip ATOM 0 H ASN B 3 11.189 5.014 0.523 1.00 2.73 H new ATOM 0 HA ASN B 3 11.714 2.619 -0.060 1.00 2.96 H new ATOM 0 HB2 ASN B 3 11.210 3.474 2.901 1.00 4.66 H new ATOM 0 HB3 ASN B 3 12.480 2.377 2.395 1.00 4.66 H new ATOM 0 HD21 ASN B 3 13.441 4.466 3.727 1.00 5.26 H new ATOM 0 HD22 ASN B 3 14.125 5.676 2.637 1.00 5.26 H new ATOM 365 N GLN B 4 9.469 1.513 -0.134 1.00 1.33 N ATOM 366 CA GLN B 4 8.490 0.403 -0.410 1.00 1.77 C ATOM 367 C GLN B 4 8.291 -0.722 0.644 1.00 1.64 C ATOM 368 O GLN B 4 7.185 -1.055 1.025 1.00 2.01 O ATOM 369 CB GLN B 4 8.919 -0.215 -1.737 1.00 2.90 C ATOM 370 CG GLN B 4 9.064 0.850 -2.907 1.00 3.20 C ATOM 371 CD GLN B 4 10.239 1.798 -2.694 1.00 1.92 C ATOM 372 OE1 GLN B 4 11.326 1.443 -2.319 1.00 2.24 O ATOM 373 NE2 GLN B 4 10.089 3.047 -2.913 1.00 1.02 N ATOM 0 H GLN B 4 9.474 2.198 -0.890 1.00 1.33 H new ATOM 0 HA GLN B 4 7.510 0.881 -0.400 1.00 1.77 H new ATOM 0 HB2 GLN B 4 9.872 -0.727 -1.601 1.00 2.90 H new ATOM 0 HB3 GLN B 4 8.190 -0.971 -2.031 1.00 2.90 H new ATOM 0 HG2 GLN B 4 9.191 0.328 -3.855 1.00 3.20 H new ATOM 0 HG3 GLN B 4 8.144 1.429 -2.982 1.00 3.20 H new ATOM 0 HE21 GLN B 4 9.189 3.404 -3.232 1.00 1.02 H new ATOM 0 HE22 GLN B 4 10.870 3.687 -2.769 1.00 1.02 H new ATOM 382 N HIS B 5 9.357 -1.305 1.103 1.00 1.45 N ATOM 383 CA HIS B 5 9.242 -2.399 2.122 1.00 1.42 C ATOM 384 C HIS B 5 9.190 -1.782 3.548 1.00 1.11 C ATOM 385 O HIS B 5 9.992 -1.994 4.434 1.00 1.37 O ATOM 386 CB HIS B 5 10.464 -3.370 1.939 1.00 1.72 C ATOM 387 CG HIS B 5 11.573 -2.750 1.114 1.00 0.78 C ATOM 388 ND1 HIS B 5 11.967 -3.230 -0.008 1.00 1.14 N ATOM 389 CD2 HIS B 5 12.354 -1.637 1.317 1.00 0.81 C ATOM 390 CE1 HIS B 5 12.921 -2.488 -0.485 1.00 0.98 C ATOM 391 NE2 HIS B 5 13.192 -1.485 0.313 1.00 1.36 N ATOM 0 H HIS B 5 10.310 -1.076 0.821 1.00 1.45 H new ATOM 0 HA HIS B 5 8.323 -2.969 1.986 1.00 1.42 H new ATOM 0 HB2 HIS B 5 10.854 -3.648 2.918 1.00 1.72 H new ATOM 0 HB3 HIS B 5 10.127 -4.288 1.458 1.00 1.72 H new ATOM 0 HD1 HIS B 5 11.590 -4.065 -0.456 1.00 1.14 H new ATOM 0 HD2 HIS B 5 12.290 -0.983 2.174 1.00 0.81 H new ATOM 0 HE1 HIS B 5 13.427 -2.675 -1.421 1.00 0.98 H new ATOM 399 N LEU B 6 8.153 -1.008 3.661 1.00 0.89 N ATOM 400 CA LEU B 6 7.752 -0.228 4.880 1.00 1.18 C ATOM 401 C LEU B 6 6.590 -1.016 5.622 1.00 1.43 C ATOM 402 O LEU B 6 6.318 -0.837 6.789 1.00 3.44 O ATOM 403 CB LEU B 6 7.437 1.184 4.175 1.00 1.55 C ATOM 404 CG LEU B 6 7.014 2.432 5.005 1.00 2.14 C ATOM 405 CD1 LEU B 6 7.919 2.632 6.191 1.00 3.65 C ATOM 406 CD2 LEU B 6 7.140 3.647 4.085 1.00 2.41 C ATOM 0 H LEU B 6 7.504 -0.870 2.886 1.00 0.89 H new ATOM 0 HA LEU B 6 8.449 -0.082 5.706 1.00 1.18 H new ATOM 0 HB2 LEU B 6 8.329 1.464 3.614 1.00 1.55 H new ATOM 0 HB3 LEU B 6 6.646 1.005 3.447 1.00 1.55 H new ATOM 0 HG LEU B 6 5.997 2.298 5.374 1.00 2.14 H new ATOM 0 HD11 LEU B 6 7.598 3.511 6.750 1.00 3.65 H new ATOM 0 HD12 LEU B 6 7.873 1.755 6.836 1.00 3.65 H new ATOM 0 HD13 LEU B 6 8.943 2.776 5.847 1.00 3.65 H new ATOM 0 HD21 LEU B 6 6.852 4.547 4.629 1.00 2.41 H new ATOM 0 HD22 LEU B 6 8.172 3.742 3.747 1.00 2.41 H new ATOM 0 HD23 LEU B 6 6.486 3.520 3.222 1.00 2.41 H new ATOM 418 N CYS B 7 6.004 -1.897 4.845 1.00 0.81 N ATOM 419 CA CYS B 7 4.849 -2.881 5.045 1.00 0.97 C ATOM 420 C CYS B 7 3.762 -2.800 6.163 1.00 0.75 C ATOM 421 O CYS B 7 3.850 -2.111 7.147 1.00 1.11 O ATOM 422 CB CYS B 7 5.515 -4.274 5.083 1.00 1.41 C ATOM 423 SG CYS B 7 4.459 -5.743 5.183 1.00 1.62 S ATOM 0 H CYS B 7 6.350 -1.991 3.890 1.00 0.81 H new ATOM 0 HA CYS B 7 4.189 -2.602 4.223 1.00 0.97 H new ATOM 0 HB2 CYS B 7 6.131 -4.370 4.189 1.00 1.41 H new ATOM 0 HB3 CYS B 7 6.190 -4.294 5.938 1.00 1.41 H new ATOM 429 N GLY B 8 2.725 -3.568 5.908 1.00 1.61 N ATOM 430 CA GLY B 8 1.492 -3.704 6.787 1.00 1.59 C ATOM 431 C GLY B 8 0.975 -2.353 7.255 1.00 1.37 C ATOM 432 O GLY B 8 0.172 -1.710 6.606 1.00 1.30 O ATOM 0 H GLY B 8 2.675 -4.148 5.070 1.00 1.61 H new ATOM 0 HA2 GLY B 8 0.708 -4.221 6.234 1.00 1.59 H new ATOM 0 HA3 GLY B 8 1.731 -4.321 7.653 1.00 1.59 H new ATOM 436 N ASP B 9 1.481 -1.967 8.366 1.00 1.32 N ATOM 437 CA ASP B 9 1.123 -0.676 9.013 1.00 1.12 C ATOM 438 C ASP B 9 1.511 0.447 8.002 1.00 1.15 C ATOM 439 O ASP B 9 0.782 1.371 7.696 1.00 0.87 O ATOM 440 CB ASP B 9 1.918 -0.761 10.335 1.00 1.21 C ATOM 441 CG ASP B 9 1.488 -2.033 11.041 1.00 1.77 C ATOM 442 OD1 ASP B 9 0.506 -1.941 11.748 1.00 2.51 O ATOM 443 OD2 ASP B 9 2.174 -3.011 10.801 1.00 2.36 O ATOM 0 H ASP B 9 2.165 -2.514 8.889 1.00 1.32 H new ATOM 0 HA ASP B 9 0.080 -0.465 9.249 1.00 1.12 H new ATOM 0 HB2 ASP B 9 2.990 -0.775 10.138 1.00 1.21 H new ATOM 0 HB3 ASP B 9 1.720 0.110 10.959 1.00 1.21 H new ATOM 448 N HIS B 10 2.690 0.327 7.469 1.00 1.53 N ATOM 449 CA HIS B 10 3.188 1.323 6.480 1.00 1.62 C ATOM 450 C HIS B 10 2.208 1.691 5.398 1.00 1.45 C ATOM 451 O HIS B 10 1.761 2.804 5.207 1.00 1.52 O ATOM 452 CB HIS B 10 4.405 0.757 5.794 1.00 2.47 C ATOM 453 CG HIS B 10 4.433 1.034 4.250 1.00 3.73 C ATOM 454 ND1 HIS B 10 4.337 2.206 3.718 1.00 3.84 N ATOM 455 CD2 HIS B 10 4.528 0.192 3.154 1.00 5.05 C ATOM 456 CE1 HIS B 10 4.367 2.119 2.423 1.00 5.01 C ATOM 457 NE2 HIS B 10 4.485 0.880 2.033 1.00 5.80 N ATOM 0 H HIS B 10 3.341 -0.430 7.678 1.00 1.53 H new ATOM 0 HA HIS B 10 3.389 2.226 7.056 1.00 1.62 H new ATOM 0 HB2 HIS B 10 5.300 1.182 6.248 1.00 2.47 H new ATOM 0 HB3 HIS B 10 4.441 -0.319 5.964 1.00 2.47 H new ATOM 0 HD2 HIS B 10 4.624 -0.882 3.212 1.00 5.05 H new ATOM 0 HE1 HIS B 10 4.302 2.965 1.754 1.00 5.01 H new ATOM 0 HE2 HIS B 10 4.533 0.525 1.078 1.00 5.80 H new ATOM 465 N LEU B 11 1.938 0.635 4.694 1.00 1.68 N ATOM 466 CA LEU B 11 1.035 0.795 3.582 1.00 1.70 C ATOM 467 C LEU B 11 -0.370 1.143 4.066 1.00 1.33 C ATOM 468 O LEU B 11 -0.993 1.935 3.407 1.00 1.34 O ATOM 469 CB LEU B 11 1.131 -0.484 2.756 1.00 2.27 C ATOM 470 CG LEU B 11 0.690 -1.729 3.470 1.00 0.76 C ATOM 471 CD1 LEU B 11 -0.809 -1.899 3.247 1.00 3.00 C ATOM 472 CD2 LEU B 11 1.427 -2.834 2.766 1.00 0.59 C ATOM 0 H LEU B 11 2.304 -0.304 4.851 1.00 1.68 H new ATOM 0 HA LEU B 11 1.305 1.636 2.944 1.00 1.70 H new ATOM 0 HB2 LEU B 11 0.527 -0.365 1.856 1.00 2.27 H new ATOM 0 HB3 LEU B 11 2.164 -0.614 2.432 1.00 2.27 H new ATOM 0 HG LEU B 11 0.886 -1.712 4.542 1.00 0.76 H new ATOM 0 HD11 LEU B 11 -1.153 -2.799 3.757 1.00 3.00 H new ATOM 0 HD12 LEU B 11 -1.337 -1.032 3.645 1.00 3.00 H new ATOM 0 HD13 LEU B 11 -1.010 -1.988 2.179 1.00 3.00 H new ATOM 0 HD21 LEU B 11 1.168 -3.791 3.220 1.00 0.59 H new ATOM 0 HD22 LEU B 11 1.147 -2.844 1.713 1.00 0.59 H new ATOM 0 HD23 LEU B 11 2.501 -2.669 2.854 1.00 0.59 H new ATOM 484 N VAL B 12 -0.926 0.620 5.133 1.00 1.13 N ATOM 485 CA VAL B 12 -2.319 1.138 5.430 1.00 0.99 C ATOM 486 C VAL B 12 -2.201 2.681 5.603 1.00 0.83 C ATOM 487 O VAL B 12 -2.989 3.419 5.035 1.00 0.84 O ATOM 488 CB VAL B 12 -2.896 0.515 6.718 1.00 0.88 C ATOM 489 CG1 VAL B 12 -1.999 0.768 7.909 1.00 0.84 C ATOM 490 CG2 VAL B 12 -4.215 1.261 6.970 1.00 0.82 C ATOM 0 H VAL B 12 -0.531 -0.077 5.764 1.00 1.13 H new ATOM 0 HA VAL B 12 -2.993 0.872 4.616 1.00 0.99 H new ATOM 0 HB VAL B 12 -3.007 -0.563 6.599 1.00 0.88 H new ATOM 0 HG11 VAL B 12 -2.438 0.315 8.798 1.00 0.84 H new ATOM 0 HG12 VAL B 12 -1.018 0.330 7.725 1.00 0.84 H new ATOM 0 HG13 VAL B 12 -1.894 1.842 8.064 1.00 0.84 H new ATOM 0 HG21 VAL B 12 -4.686 0.872 7.873 1.00 0.82 H new ATOM 0 HG22 VAL B 12 -4.013 2.325 7.095 1.00 0.82 H new ATOM 0 HG23 VAL B 12 -4.883 1.116 6.121 1.00 0.82 H new ATOM 500 N GLU B 13 -1.234 3.140 6.363 1.00 0.77 N ATOM 501 CA GLU B 13 -1.078 4.624 6.541 1.00 0.73 C ATOM 502 C GLU B 13 -1.013 5.203 5.119 1.00 0.75 C ATOM 503 O GLU B 13 -1.637 6.183 4.749 1.00 0.83 O ATOM 504 CB GLU B 13 0.218 4.876 7.355 1.00 0.72 C ATOM 505 CG GLU B 13 -0.077 4.479 8.853 1.00 0.65 C ATOM 506 CD GLU B 13 -1.174 5.319 9.519 1.00 1.58 C ATOM 507 OE1 GLU B 13 -1.382 6.439 9.087 1.00 2.22 O ATOM 508 OE2 GLU B 13 -1.741 4.770 10.446 1.00 2.50 O ATOM 0 H GLU B 13 -0.555 2.564 6.861 1.00 0.77 H new ATOM 0 HA GLU B 13 -1.894 5.096 7.088 1.00 0.73 H new ATOM 0 HB2 GLU B 13 1.042 4.284 6.957 1.00 0.72 H new ATOM 0 HB3 GLU B 13 0.516 5.922 7.287 1.00 0.72 H new ATOM 0 HG2 GLU B 13 -0.366 3.429 8.889 1.00 0.65 H new ATOM 0 HG3 GLU B 13 0.842 4.577 9.431 1.00 0.65 H new ATOM 515 N ALA B 14 -0.220 4.538 4.321 1.00 0.70 N ATOM 516 CA ALA B 14 -0.046 4.947 2.914 1.00 0.73 C ATOM 517 C ALA B 14 -1.424 5.114 2.237 1.00 0.84 C ATOM 518 O ALA B 14 -1.704 6.100 1.584 1.00 0.96 O ATOM 519 CB ALA B 14 0.850 3.847 2.237 1.00 0.79 C ATOM 0 H ALA B 14 0.319 3.717 4.598 1.00 0.70 H new ATOM 0 HA ALA B 14 0.445 5.916 2.820 1.00 0.73 H new ATOM 0 HB1 ALA B 14 1.010 4.102 1.190 1.00 0.79 H new ATOM 0 HB2 ALA B 14 1.811 3.795 2.749 1.00 0.79 H new ATOM 0 HB3 ALA B 14 0.351 2.880 2.302 1.00 0.79 H new ATOM 525 N LEU B 15 -2.245 4.127 2.424 1.00 0.93 N ATOM 526 CA LEU B 15 -3.622 4.146 1.837 1.00 1.12 C ATOM 527 C LEU B 15 -4.336 5.434 2.333 1.00 1.25 C ATOM 528 O LEU B 15 -4.870 6.171 1.530 1.00 1.50 O ATOM 529 CB LEU B 15 -4.377 2.868 2.283 1.00 1.31 C ATOM 530 CG LEU B 15 -3.700 1.552 1.799 1.00 1.27 C ATOM 531 CD1 LEU B 15 -4.540 0.428 2.379 1.00 1.36 C ATOM 532 CD2 LEU B 15 -3.813 1.429 0.300 1.00 2.02 C ATOM 0 H LEU B 15 -2.024 3.291 2.966 1.00 0.93 H new ATOM 0 HA LEU B 15 -3.593 4.155 0.747 1.00 1.12 H new ATOM 0 HB2 LEU B 15 -4.444 2.855 3.371 1.00 1.31 H new ATOM 0 HB3 LEU B 15 -5.397 2.905 1.901 1.00 1.31 H new ATOM 0 HG LEU B 15 -2.651 1.529 2.096 1.00 1.27 H new ATOM 0 HD11 LEU B 15 -4.121 -0.532 2.078 1.00 1.36 H new ATOM 0 HD12 LEU B 15 -4.541 0.499 3.467 1.00 1.36 H new ATOM 0 HD13 LEU B 15 -5.562 0.509 2.009 1.00 1.36 H new ATOM 0 HD21 LEU B 15 -3.336 0.505 -0.026 1.00 2.02 H new ATOM 0 HD22 LEU B 15 -4.865 1.415 0.014 1.00 2.02 H new ATOM 0 HD23 LEU B 15 -3.320 2.278 -0.173 1.00 2.02 H new ATOM 544 N TYR B 16 -4.331 5.673 3.624 1.00 1.16 N ATOM 545 CA TYR B 16 -5.000 6.920 4.166 1.00 1.42 C ATOM 546 C TYR B 16 -4.431 8.166 3.418 1.00 1.49 C ATOM 547 O TYR B 16 -5.153 9.022 2.958 1.00 1.77 O ATOM 548 CB TYR B 16 -4.712 7.110 5.682 1.00 1.48 C ATOM 549 CG TYR B 16 -5.095 5.934 6.585 1.00 0.44 C ATOM 550 CD1 TYR B 16 -6.233 5.171 6.415 1.00 1.36 C ATOM 551 CD2 TYR B 16 -4.255 5.638 7.631 1.00 1.66 C ATOM 552 CE1 TYR B 16 -6.506 4.129 7.293 1.00 2.19 C ATOM 553 CE2 TYR B 16 -4.529 4.606 8.496 1.00 2.07 C ATOM 554 CZ TYR B 16 -5.655 3.848 8.332 1.00 2.16 C ATOM 555 OH TYR B 16 -5.914 2.818 9.205 1.00 3.27 O ATOM 0 H TYR B 16 -3.900 5.071 4.326 1.00 1.16 H new ATOM 0 HA TYR B 16 -6.074 6.814 4.016 1.00 1.42 H new ATOM 0 HB2 TYR B 16 -3.648 7.309 5.808 1.00 1.48 H new ATOM 0 HB3 TYR B 16 -5.245 7.996 6.026 1.00 1.48 H new ATOM 0 HD1 TYR B 16 -6.910 5.384 5.601 1.00 1.36 H new ATOM 0 HD2 TYR B 16 -3.362 6.228 7.776 1.00 1.66 H new ATOM 0 HE1 TYR B 16 -7.397 3.534 7.156 1.00 2.19 H new ATOM 0 HE2 TYR B 16 -3.851 4.393 9.310 1.00 2.07 H new ATOM 0 HH TYR B 16 -5.200 2.770 9.875 1.00 3.27 H new ATOM 565 N LEU B 17 -3.129 8.222 3.347 1.00 1.32 N ATOM 566 CA LEU B 17 -2.416 9.352 2.651 1.00 1.50 C ATOM 567 C LEU B 17 -2.861 9.532 1.175 1.00 1.52 C ATOM 568 O LEU B 17 -3.058 10.640 0.716 1.00 1.97 O ATOM 569 CB LEU B 17 -0.884 9.049 2.778 1.00 1.40 C ATOM 570 CG LEU B 17 -0.233 9.732 4.011 1.00 1.57 C ATOM 571 CD1 LEU B 17 -0.189 11.246 3.771 1.00 1.52 C ATOM 572 CD2 LEU B 17 -1.054 9.485 5.282 1.00 2.14 C ATOM 0 H LEU B 17 -2.508 7.519 3.749 1.00 1.32 H new ATOM 0 HA LEU B 17 -2.666 10.303 3.120 1.00 1.50 H new ATOM 0 HB2 LEU B 17 -0.736 7.971 2.846 1.00 1.40 H new ATOM 0 HB3 LEU B 17 -0.376 9.384 1.873 1.00 1.40 H new ATOM 0 HG LEU B 17 0.766 9.315 4.142 1.00 1.57 H new ATOM 0 HD11 LEU B 17 0.266 11.738 4.631 1.00 1.52 H new ATOM 0 HD12 LEU B 17 0.401 11.456 2.879 1.00 1.52 H new ATOM 0 HD13 LEU B 17 -1.203 11.622 3.633 1.00 1.52 H new ATOM 0 HD21 LEU B 17 -0.572 9.976 6.128 1.00 2.14 H new ATOM 0 HD22 LEU B 17 -2.058 9.890 5.151 1.00 2.14 H new ATOM 0 HD23 LEU B 17 -1.117 8.414 5.472 1.00 2.14 H new ATOM 584 N VAL B 18 -2.983 8.442 0.468 1.00 1.17 N ATOM 585 CA VAL B 18 -3.426 8.528 -0.977 1.00 1.36 C ATOM 586 C VAL B 18 -4.965 8.625 -1.263 1.00 1.55 C ATOM 587 O VAL B 18 -5.362 9.440 -2.074 1.00 1.68 O ATOM 588 CB VAL B 18 -2.843 7.291 -1.747 1.00 1.44 C ATOM 589 CG1 VAL B 18 -3.411 6.010 -1.184 1.00 0.97 C ATOM 590 CG2 VAL B 18 -3.332 7.325 -3.210 1.00 2.68 C ATOM 0 H VAL B 18 -2.800 7.499 0.812 1.00 1.17 H new ATOM 0 HA VAL B 18 -3.038 9.486 -1.322 1.00 1.36 H new ATOM 0 HB VAL B 18 -1.757 7.330 -1.661 1.00 1.44 H new ATOM 0 HG11 VAL B 18 -2.999 5.160 -1.727 1.00 0.97 H new ATOM 0 HG12 VAL B 18 -3.149 5.929 -0.129 1.00 0.97 H new ATOM 0 HG13 VAL B 18 -4.496 6.016 -1.289 1.00 0.97 H new ATOM 0 HG21 VAL B 18 -2.929 6.467 -3.748 1.00 2.68 H new ATOM 0 HG22 VAL B 18 -4.421 7.287 -3.231 1.00 2.68 H new ATOM 0 HG23 VAL B 18 -2.992 8.245 -3.686 1.00 2.68 H new ATOM 600 N CYS B 19 -5.805 7.824 -0.649 1.00 1.63 N ATOM 601 CA CYS B 19 -7.288 7.915 -0.938 1.00 1.95 C ATOM 602 C CYS B 19 -8.266 8.026 0.267 1.00 1.66 C ATOM 603 O CYS B 19 -8.085 8.757 1.213 1.00 2.76 O ATOM 604 CB CYS B 19 -7.578 6.684 -1.774 1.00 2.10 C ATOM 605 SG CYS B 19 -7.856 5.139 -0.873 1.00 1.66 S ATOM 0 H CYS B 19 -5.539 7.115 0.035 1.00 1.63 H new ATOM 0 HA CYS B 19 -7.478 8.868 -1.431 1.00 1.95 H new ATOM 0 HB2 CYS B 19 -8.459 6.886 -2.384 1.00 2.10 H new ATOM 0 HB3 CYS B 19 -6.744 6.533 -2.459 1.00 2.10 H new ATOM 611 N GLY B 20 -9.316 7.253 0.149 1.00 1.45 N ATOM 612 CA GLY B 20 -10.409 7.138 1.134 1.00 2.12 C ATOM 613 C GLY B 20 -10.486 5.656 1.508 1.00 2.54 C ATOM 614 O GLY B 20 -10.016 4.760 0.834 1.00 3.00 O ATOM 0 H GLY B 20 -9.457 6.653 -0.664 1.00 1.45 H new ATOM 0 HA2 GLY B 20 -10.209 7.752 2.012 1.00 2.12 H new ATOM 0 HA3 GLY B 20 -11.353 7.483 0.712 1.00 2.12 H new ATOM 618 N GLU B 21 -11.145 5.457 2.572 1.00 3.52 N ATOM 619 CA GLU B 21 -11.391 4.140 3.232 1.00 4.56 C ATOM 620 C GLU B 21 -12.451 3.258 2.585 1.00 3.70 C ATOM 621 O GLU B 21 -13.114 2.427 3.171 1.00 4.27 O ATOM 622 CB GLU B 21 -11.707 4.513 4.691 1.00 6.46 C ATOM 623 CG GLU B 21 -10.604 5.548 5.203 1.00 7.35 C ATOM 624 CD GLU B 21 -11.176 6.952 5.376 1.00 7.29 C ATOM 625 OE1 GLU B 21 -11.574 7.487 4.356 1.00 6.14 O ATOM 626 OE2 GLU B 21 -11.171 7.381 6.509 1.00 8.61 O ATOM 0 H GLU B 21 -11.578 6.228 3.081 1.00 3.52 H new ATOM 0 HA GLU B 21 -10.518 3.494 3.135 1.00 4.56 H new ATOM 0 HB2 GLU B 21 -12.701 4.954 4.762 1.00 6.46 H new ATOM 0 HB3 GLU B 21 -11.709 3.621 5.318 1.00 6.46 H new ATOM 0 HG2 GLU B 21 -10.196 5.203 6.153 1.00 7.35 H new ATOM 0 HG3 GLU B 21 -9.777 5.578 4.493 1.00 7.35 H new ATOM 633 N ARG B 22 -12.557 3.493 1.318 1.00 2.42 N ATOM 634 CA ARG B 22 -13.511 2.759 0.428 1.00 2.00 C ATOM 635 C ARG B 22 -13.240 1.206 0.320 1.00 2.20 C ATOM 636 O ARG B 22 -13.584 0.546 -0.642 1.00 3.18 O ATOM 637 CB ARG B 22 -13.435 3.481 -0.986 1.00 1.92 C ATOM 638 CG ARG B 22 -12.571 2.725 -2.072 1.00 2.56 C ATOM 639 CD ARG B 22 -11.079 2.586 -1.653 1.00 2.47 C ATOM 640 NE ARG B 22 -10.448 1.336 -2.272 1.00 4.01 N ATOM 641 CZ ARG B 22 -11.041 0.461 -2.980 1.00 5.10 C ATOM 642 NH1 ARG B 22 -11.878 -0.276 -2.421 1.00 5.05 N ATOM 643 NH2 ARG B 22 -10.786 0.340 -4.198 1.00 6.45 N ATOM 0 H ARG B 22 -11.999 4.195 0.832 1.00 2.42 H new ATOM 0 HA ARG B 22 -14.514 2.804 0.853 1.00 2.00 H new ATOM 0 HB2 ARG B 22 -14.448 3.605 -1.370 1.00 1.92 H new ATOM 0 HB3 ARG B 22 -13.023 4.480 -0.846 1.00 1.92 H new ATOM 0 HG2 ARG B 22 -12.992 1.734 -2.241 1.00 2.56 H new ATOM 0 HG3 ARG B 22 -12.631 3.262 -3.018 1.00 2.56 H new ATOM 0 HD2 ARG B 22 -10.526 3.471 -1.968 1.00 2.47 H new ATOM 0 HD3 ARG B 22 -11.006 2.534 -0.567 1.00 2.47 H new ATOM 0 HE ARG B 22 -9.453 1.190 -2.100 1.00 4.01 H new ATOM 0 HH11 ARG B 22 -12.069 -0.167 -1.425 1.00 5.05 H new ATOM 0 HH12 ARG B 22 -12.371 -0.988 -2.960 1.00 5.05 H new ATOM 0 HH21 ARG B 22 -10.094 0.948 -4.637 1.00 6.45 H new ATOM 0 HH22 ARG B 22 -11.270 -0.366 -4.753 1.00 6.45 H new ATOM 657 N GLY B 23 -12.624 0.609 1.301 1.00 2.11 N ATOM 658 CA GLY B 23 -12.322 -0.875 1.267 1.00 2.31 C ATOM 659 C GLY B 23 -10.836 -1.231 1.322 1.00 1.65 C ATOM 660 O GLY B 23 -10.515 -2.306 1.768 1.00 2.22 O ATOM 0 H GLY B 23 -12.306 1.084 2.146 1.00 2.11 H new ATOM 0 HA2 GLY B 23 -12.826 -1.353 2.107 1.00 2.31 H new ATOM 0 HA3 GLY B 23 -12.748 -1.297 0.357 1.00 2.31 H new ATOM 664 N PHE B 24 -9.964 -0.359 0.874 1.00 0.74 N ATOM 665 CA PHE B 24 -8.480 -0.677 0.914 1.00 0.82 C ATOM 666 C PHE B 24 -8.081 -2.137 0.521 1.00 1.36 C ATOM 667 O PHE B 24 -7.689 -2.932 1.349 1.00 2.23 O ATOM 668 CB PHE B 24 -7.983 -0.380 2.352 1.00 0.93 C ATOM 669 CG PHE B 24 -8.040 1.102 2.746 1.00 1.54 C ATOM 670 CD1 PHE B 24 -7.707 2.115 1.868 1.00 2.98 C ATOM 671 CD2 PHE B 24 -8.417 1.437 4.030 1.00 1.15 C ATOM 672 CE1 PHE B 24 -7.748 3.434 2.272 1.00 3.88 C ATOM 673 CE2 PHE B 24 -8.457 2.755 4.431 1.00 2.04 C ATOM 674 CZ PHE B 24 -8.120 3.752 3.548 1.00 3.38 C ATOM 0 H PHE B 24 -10.202 0.553 0.484 1.00 0.74 H new ATOM 0 HA PHE B 24 -8.010 -0.054 0.153 1.00 0.82 H new ATOM 0 HB2 PHE B 24 -8.583 -0.955 3.057 1.00 0.93 H new ATOM 0 HB3 PHE B 24 -6.955 -0.730 2.448 1.00 0.93 H new ATOM 0 HD1 PHE B 24 -7.412 1.873 0.858 1.00 2.98 H new ATOM 0 HD2 PHE B 24 -8.684 0.658 4.729 1.00 1.15 H new ATOM 0 HE1 PHE B 24 -7.485 4.218 1.577 1.00 3.88 H new ATOM 0 HE2 PHE B 24 -8.753 3.004 5.439 1.00 2.04 H new ATOM 0 HZ PHE B 24 -8.149 4.785 3.862 1.00 3.38 H new ATOM 684 N PHE B 25 -8.183 -2.446 -0.743 1.00 0.93 N ATOM 685 CA PHE B 25 -7.831 -3.833 -1.235 1.00 1.33 C ATOM 686 C PHE B 25 -6.410 -4.389 -0.839 1.00 1.54 C ATOM 687 O PHE B 25 -5.518 -4.466 -1.660 1.00 2.05 O ATOM 688 CB PHE B 25 -7.988 -3.824 -2.789 1.00 1.45 C ATOM 689 CG PHE B 25 -9.379 -3.401 -3.316 1.00 0.91 C ATOM 690 CD1 PHE B 25 -10.548 -3.623 -2.612 1.00 0.42 C ATOM 691 CD2 PHE B 25 -9.466 -2.799 -4.557 1.00 1.74 C ATOM 692 CE1 PHE B 25 -11.775 -3.256 -3.140 1.00 0.54 C ATOM 693 CE2 PHE B 25 -10.685 -2.433 -5.088 1.00 1.66 C ATOM 694 CZ PHE B 25 -11.846 -2.660 -4.382 1.00 0.82 C ATOM 0 H PHE B 25 -8.496 -1.802 -1.469 1.00 0.93 H new ATOM 0 HA PHE B 25 -8.514 -4.518 -0.732 1.00 1.33 H new ATOM 0 HB2 PHE B 25 -7.240 -3.151 -3.208 1.00 1.45 H new ATOM 0 HB3 PHE B 25 -7.765 -4.822 -3.165 1.00 1.45 H new ATOM 0 HD1 PHE B 25 -10.504 -4.088 -1.638 1.00 0.42 H new ATOM 0 HD2 PHE B 25 -8.564 -2.612 -5.121 1.00 1.74 H new ATOM 0 HE1 PHE B 25 -12.679 -3.437 -2.577 1.00 0.54 H new ATOM 0 HE2 PHE B 25 -10.730 -1.967 -6.061 1.00 1.66 H new ATOM 0 HZ PHE B 25 -12.802 -2.374 -4.796 1.00 0.82 H new ATOM 704 N TYR B 26 -6.227 -4.768 0.393 1.00 1.26 N ATOM 705 CA TYR B 26 -4.910 -5.316 0.896 1.00 1.46 C ATOM 706 C TYR B 26 -4.891 -6.885 1.053 1.00 1.57 C ATOM 707 O TYR B 26 -5.916 -7.516 0.913 1.00 0.85 O ATOM 708 CB TYR B 26 -4.654 -4.558 2.245 1.00 1.62 C ATOM 709 CG TYR B 26 -3.486 -5.211 2.978 1.00 1.80 C ATOM 710 CD1 TYR B 26 -2.204 -5.159 2.474 1.00 2.98 C ATOM 711 CD2 TYR B 26 -3.726 -5.898 4.147 1.00 1.62 C ATOM 712 CE1 TYR B 26 -1.178 -5.802 3.140 1.00 3.35 C ATOM 713 CE2 TYR B 26 -2.696 -6.536 4.802 1.00 2.23 C ATOM 714 CZ TYR B 26 -1.430 -6.487 4.296 1.00 2.82 C ATOM 715 OH TYR B 26 -0.422 -7.162 4.933 1.00 3.50 O ATOM 0 H TYR B 26 -6.954 -4.724 1.107 1.00 1.26 H new ATOM 0 HA TYR B 26 -4.111 -5.144 0.175 1.00 1.46 H new ATOM 0 HB2 TYR B 26 -4.434 -3.508 2.049 1.00 1.62 H new ATOM 0 HB3 TYR B 26 -5.549 -4.586 2.866 1.00 1.62 H new ATOM 0 HD1 TYR B 26 -2.002 -4.618 1.562 1.00 2.98 H new ATOM 0 HD2 TYR B 26 -4.726 -5.937 4.552 1.00 1.62 H new ATOM 0 HE1 TYR B 26 -0.173 -5.763 2.746 1.00 3.35 H new ATOM 0 HE2 TYR B 26 -2.891 -7.076 5.717 1.00 2.23 H new ATOM 0 HH TYR B 26 -0.775 -7.592 5.739 1.00 3.50 H new