USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 348 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 Single : A 5 GLN : amide:sc= -0.153 K(o=-0.15,f=-1.2) USER MOD Single : A 8 HIS : no HE2:sc= -1.31! C(o=-1.3!,f=-4.4!) USER MOD Single : A 9 SER OG : rot 63:sc= 0.0257 USER MOD Single : A 12 SER OG : rot 180:sc= 0.121 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : B 1 PHE N :NH3+ -167:sc= -0.0886 (180deg=-0.276) USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : B 4 GLN : amide:sc= -0.377 X(o=-0.38,f=0) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -7.54! C(o=-9.6!,f=-7.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 139:sc= -0.776 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -5.501 1.408 0.584 1.00 0.00 N ATOM 11 CA LEU A 2 -4.014 1.471 0.656 1.00 0.00 C ATOM 12 C LEU A 2 -3.456 1.922 -0.696 1.00 0.00 C ATOM 13 O LEU A 2 -2.321 1.651 -1.032 1.00 0.00 O ATOM 14 CB LEU A 2 -3.464 0.086 0.998 1.00 0.00 C ATOM 15 CG LEU A 2 -4.350 -0.986 0.360 1.00 0.00 C ATOM 16 CD1 LEU A 2 -3.514 -2.232 0.063 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.482 -1.353 1.324 1.00 0.00 C ATOM 0 HA LEU A 2 -3.716 2.182 1.426 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.440 -0.010 0.636 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -3.434 -0.048 2.079 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.771 -0.601 -0.569 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.146 -2.995 -0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.707 -1.974 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.092 -2.617 0.991 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.113 -2.117 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.059 -1.737 2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.080 -0.467 1.537 1.00 0.00 H new ATOM 29 N LEU A 3 -4.249 2.606 -1.474 1.00 0.00 N ATOM 30 CA LEU A 3 -3.770 3.074 -2.804 1.00 0.00 C ATOM 31 C LEU A 3 -3.452 4.560 -2.717 1.00 0.00 C ATOM 32 O LEU A 3 -2.492 5.042 -3.279 1.00 0.00 O ATOM 33 CB LEU A 3 -4.857 2.859 -3.868 1.00 0.00 C ATOM 34 CG LEU A 3 -5.769 1.689 -3.482 1.00 0.00 C ATOM 35 CD1 LEU A 3 -7.199 1.991 -3.932 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.279 0.414 -4.174 1.00 0.00 C ATOM 0 H LEU A 3 -5.210 2.861 -1.245 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.881 2.508 -3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.449 3.767 -3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.393 2.661 -4.834 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.747 1.550 -2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.850 1.160 -3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.549 2.901 -3.445 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.219 2.127 -5.013 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.926 -0.420 -3.901 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.304 0.554 -5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.258 0.199 -3.859 1.00 0.00 H new ATOM 48 N GLU A 4 -4.260 5.285 -2.007 1.00 0.00 N ATOM 49 CA GLU A 4 -4.027 6.748 -1.863 1.00 0.00 C ATOM 50 C GLU A 4 -2.738 6.981 -1.072 1.00 0.00 C ATOM 51 O GLU A 4 -1.947 7.843 -1.395 1.00 0.00 O ATOM 52 CB GLU A 4 -5.203 7.378 -1.113 1.00 0.00 C ATOM 53 CG GLU A 4 -6.084 8.151 -2.097 1.00 0.00 C ATOM 54 CD GLU A 4 -7.555 7.844 -1.815 1.00 0.00 C ATOM 55 OE1 GLU A 4 -7.941 6.698 -1.973 1.00 0.00 O ATOM 56 OE2 GLU A 4 -8.271 8.761 -1.445 1.00 0.00 O ATOM 0 H GLU A 4 -5.079 4.928 -1.515 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.938 7.202 -2.850 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.788 6.604 -0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.835 8.047 -0.335 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.900 9.221 -2.003 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.834 7.874 -3.121 1.00 0.00 H new ATOM 63 N GLN A 5 -2.520 6.216 -0.038 1.00 0.00 N ATOM 64 CA GLN A 5 -1.284 6.395 0.774 1.00 0.00 C ATOM 65 C GLN A 5 -0.072 5.919 -0.027 1.00 0.00 C ATOM 66 O GLN A 5 1.052 6.295 0.245 1.00 0.00 O ATOM 67 CB GLN A 5 -1.399 5.576 2.060 1.00 0.00 C ATOM 68 CG GLN A 5 -0.831 6.381 3.230 1.00 0.00 C ATOM 69 CD GLN A 5 0.214 5.542 3.968 1.00 0.00 C ATOM 70 OE1 GLN A 5 0.120 4.332 4.010 1.00 0.00 O ATOM 71 NE2 GLN A 5 1.214 6.140 4.556 1.00 0.00 N ATOM 0 H GLN A 5 -3.145 5.475 0.280 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.162 7.449 1.022 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.442 5.323 2.251 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.858 4.636 1.955 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.380 7.304 2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.632 6.666 3.912 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.293 7.156 4.521 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.917 5.591 5.051 1.00 0.00 H new ATOM 80 N CYS A 6 -0.292 5.098 -1.014 1.00 0.00 N ATOM 81 CA CYS A 6 0.845 4.599 -1.836 1.00 0.00 C ATOM 82 C CYS A 6 0.909 5.375 -3.151 1.00 0.00 C ATOM 83 O CYS A 6 1.970 5.616 -3.686 1.00 0.00 O ATOM 84 CB CYS A 6 0.649 3.117 -2.148 1.00 0.00 C ATOM 85 SG CYS A 6 1.142 2.120 -0.719 1.00 0.00 S ATOM 0 H CYS A 6 -1.211 4.750 -1.288 1.00 0.00 H new ATOM 0 HA CYS A 6 1.771 4.738 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.395 2.923 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.241 2.838 -3.020 1.00 0.00 H new ATOM 90 N CYS A 7 -0.219 5.767 -3.674 1.00 0.00 N ATOM 91 CA CYS A 7 -0.223 6.528 -4.953 1.00 0.00 C ATOM 92 C CYS A 7 -0.062 8.012 -4.638 1.00 0.00 C ATOM 93 O CYS A 7 0.518 8.763 -5.397 1.00 0.00 O ATOM 94 CB CYS A 7 -1.550 6.301 -5.678 1.00 0.00 C ATOM 95 SG CYS A 7 -1.244 6.098 -7.450 1.00 0.00 S ATOM 0 H CYS A 7 -1.139 5.593 -3.270 1.00 0.00 H new ATOM 0 HA CYS A 7 0.595 6.191 -5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.047 5.416 -5.280 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.218 7.145 -5.508 1.00 0.00 H new ATOM 100 N HIS A 8 -0.570 8.437 -3.516 1.00 0.00 N ATOM 101 CA HIS A 8 -0.446 9.869 -3.136 1.00 0.00 C ATOM 102 C HIS A 8 0.750 10.034 -2.196 1.00 0.00 C ATOM 103 O HIS A 8 0.902 11.042 -1.535 1.00 0.00 O ATOM 104 CB HIS A 8 -1.727 10.321 -2.432 1.00 0.00 C ATOM 105 CG HIS A 8 -1.765 11.823 -2.382 1.00 0.00 C ATOM 106 ND1 HIS A 8 -1.064 12.528 -1.427 1.00 0.00 N ATOM 107 CD2 HIS A 8 -2.413 12.733 -3.172 1.00 0.00 C ATOM 108 CE1 HIS A 8 -1.302 13.828 -1.660 1.00 0.00 C ATOM 109 NE2 HIS A 8 -2.121 14.001 -2.718 1.00 0.00 N ATOM 0 H HIS A 8 -1.067 7.852 -2.844 1.00 0.00 H new ATOM 0 HA HIS A 8 -0.295 10.478 -4.027 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.600 9.941 -2.963 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.764 9.911 -1.423 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -0.479 12.138 -0.688 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.048 12.497 -4.013 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.889 14.635 -1.073 1.00 0.00 H new ATOM 117 N SER A 9 1.602 9.045 -2.137 1.00 0.00 N ATOM 118 CA SER A 9 2.794 9.131 -1.248 1.00 0.00 C ATOM 119 C SER A 9 3.646 7.871 -1.425 1.00 0.00 C ATOM 120 O SER A 9 3.534 7.170 -2.411 1.00 0.00 O ATOM 121 CB SER A 9 2.343 9.237 0.209 1.00 0.00 C ATOM 122 OG SER A 9 2.781 10.478 0.746 1.00 0.00 O ATOM 0 H SER A 9 1.522 8.178 -2.669 1.00 0.00 H new ATOM 0 HA SER A 9 3.380 10.012 -1.509 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.257 9.163 0.272 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.753 8.411 0.790 1.00 0.00 H new ATOM 0 HG SER A 9 2.357 11.214 0.257 1.00 0.00 H new ATOM 128 N ILE A 10 4.495 7.576 -0.479 1.00 0.00 N ATOM 129 CA ILE A 10 5.349 6.359 -0.599 1.00 0.00 C ATOM 130 C ILE A 10 5.039 5.402 0.555 1.00 0.00 C ATOM 131 O ILE A 10 4.723 5.816 1.652 1.00 0.00 O ATOM 132 CB ILE A 10 6.824 6.764 -0.548 1.00 0.00 C ATOM 133 CG1 ILE A 10 7.222 7.403 -1.881 1.00 0.00 C ATOM 134 CG2 ILE A 10 7.693 5.527 -0.303 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.996 8.913 -1.811 1.00 0.00 C ATOM 0 H ILE A 10 4.635 8.123 0.370 1.00 0.00 H new ATOM 0 HA ILE A 10 5.143 5.862 -1.547 1.00 0.00 H new ATOM 0 HB ILE A 10 6.973 7.477 0.263 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.269 7.191 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.634 6.974 -2.692 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.742 5.821 -0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.413 5.067 0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.544 4.811 -1.112 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.279 9.368 -2.760 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.943 9.115 -1.612 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.604 9.335 -1.011 1.00 0.00 H new ATOM 147 N CYS A 11 5.132 4.122 0.315 1.00 0.00 N ATOM 148 CA CYS A 11 4.847 3.138 1.398 1.00 0.00 C ATOM 149 C CYS A 11 5.937 2.063 1.412 1.00 0.00 C ATOM 150 O CYS A 11 6.675 1.902 0.460 1.00 0.00 O ATOM 151 CB CYS A 11 3.481 2.482 1.166 1.00 0.00 C ATOM 152 SG CYS A 11 3.146 2.352 -0.610 1.00 0.00 S ATOM 0 H CYS A 11 5.393 3.716 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 11 4.834 3.657 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.463 1.492 1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.700 3.069 1.649 1.00 0.00 H new ATOM 157 N SER A 12 6.047 1.332 2.489 1.00 0.00 N ATOM 158 CA SER A 12 7.094 0.272 2.568 1.00 0.00 C ATOM 159 C SER A 12 6.512 -1.067 2.109 1.00 0.00 C ATOM 160 O SER A 12 5.424 -1.447 2.492 1.00 0.00 O ATOM 161 CB SER A 12 7.579 0.144 4.012 1.00 0.00 C ATOM 162 OG SER A 12 6.691 -0.699 4.734 1.00 0.00 O ATOM 0 H SER A 12 5.458 1.423 3.317 1.00 0.00 H new ATOM 0 HA SER A 12 7.929 0.543 1.922 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.588 -0.268 4.033 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.626 1.127 4.480 1.00 0.00 H new ATOM 0 HG SER A 12 7.001 -0.784 5.660 1.00 0.00 H new ATOM 168 N LEU A 13 7.234 -1.787 1.294 1.00 0.00 N ATOM 169 CA LEU A 13 6.738 -3.096 0.811 1.00 0.00 C ATOM 170 C LEU A 13 6.526 -4.036 1.999 1.00 0.00 C ATOM 171 O LEU A 13 5.684 -4.910 1.969 1.00 0.00 O ATOM 172 CB LEU A 13 7.781 -3.694 -0.130 1.00 0.00 C ATOM 173 CG LEU A 13 9.162 -3.613 0.522 1.00 0.00 C ATOM 174 CD1 LEU A 13 9.626 -5.018 0.913 1.00 0.00 C ATOM 175 CD2 LEU A 13 10.158 -3.008 -0.469 1.00 0.00 C ATOM 0 H LEU A 13 8.153 -1.518 0.942 1.00 0.00 H new ATOM 0 HA LEU A 13 5.791 -2.964 0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.533 -4.732 -0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.782 -3.156 -1.078 1.00 0.00 H new ATOM 0 HG LEU A 13 9.106 -2.987 1.413 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.610 -4.960 1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.917 -5.452 1.618 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.682 -5.644 0.022 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.143 -2.950 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.212 -3.635 -1.359 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.829 -2.007 -0.750 1.00 0.00 H new ATOM 187 N TYR A 14 7.285 -3.863 3.046 1.00 0.00 N ATOM 188 CA TYR A 14 7.128 -4.749 4.234 1.00 0.00 C ATOM 189 C TYR A 14 5.688 -4.677 4.731 1.00 0.00 C ATOM 190 O TYR A 14 5.032 -5.681 4.928 1.00 0.00 O ATOM 191 CB TYR A 14 8.077 -4.293 5.344 1.00 0.00 C ATOM 192 CG TYR A 14 8.072 -5.310 6.461 1.00 0.00 C ATOM 193 CD1 TYR A 14 8.801 -6.499 6.329 1.00 0.00 C ATOM 194 CD2 TYR A 14 7.337 -5.065 7.629 1.00 0.00 C ATOM 195 CE1 TYR A 14 8.795 -7.443 7.365 1.00 0.00 C ATOM 196 CE2 TYR A 14 7.333 -6.008 8.665 1.00 0.00 C ATOM 197 CZ TYR A 14 8.062 -7.197 8.532 1.00 0.00 C ATOM 198 OH TYR A 14 8.057 -8.127 9.552 1.00 0.00 O ATOM 0 H TYR A 14 8.007 -3.147 3.130 1.00 0.00 H new ATOM 0 HA TYR A 14 7.367 -5.776 3.956 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.086 -4.176 4.949 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.768 -3.319 5.723 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.367 -6.688 5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.774 -4.149 7.730 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.356 -8.360 7.263 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.768 -5.819 9.566 1.00 0.00 H new ATOM 0 HH TYR A 14 7.500 -7.801 10.290 1.00 0.00 H new ATOM 208 N GLN A 15 5.194 -3.494 4.930 1.00 0.00 N ATOM 209 CA GLN A 15 3.793 -3.336 5.411 1.00 0.00 C ATOM 210 C GLN A 15 2.830 -3.601 4.253 1.00 0.00 C ATOM 211 O GLN A 15 1.646 -3.795 4.446 1.00 0.00 O ATOM 212 CB GLN A 15 3.590 -1.912 5.931 1.00 0.00 C ATOM 213 CG GLN A 15 3.242 -1.957 7.420 1.00 0.00 C ATOM 214 CD GLN A 15 2.241 -0.847 7.743 1.00 0.00 C ATOM 215 OE1 GLN A 15 2.410 0.281 7.324 1.00 0.00 O ATOM 216 NE2 GLN A 15 1.198 -1.121 8.477 1.00 0.00 N ATOM 0 H GLN A 15 5.700 -2.621 4.780 1.00 0.00 H new ATOM 0 HA GLN A 15 3.599 -4.045 6.216 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.495 -1.324 5.776 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.792 -1.421 5.375 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.819 -2.928 7.676 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.144 -1.834 8.019 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.056 -2.068 8.829 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.524 -0.388 8.699 1.00 0.00 H new ATOM 225 N LEU A 16 3.332 -3.619 3.049 1.00 0.00 N ATOM 226 CA LEU A 16 2.452 -3.878 1.879 1.00 0.00 C ATOM 227 C LEU A 16 2.147 -5.370 1.813 1.00 0.00 C ATOM 228 O LEU A 16 1.140 -5.788 1.276 1.00 0.00 O ATOM 229 CB LEU A 16 3.166 -3.446 0.597 1.00 0.00 C ATOM 230 CG LEU A 16 2.238 -3.662 -0.599 1.00 0.00 C ATOM 231 CD1 LEU A 16 2.282 -2.433 -1.506 1.00 0.00 C ATOM 232 CD2 LEU A 16 2.700 -4.891 -1.387 1.00 0.00 C ATOM 0 H LEU A 16 4.315 -3.465 2.826 1.00 0.00 H new ATOM 0 HA LEU A 16 1.525 -3.314 1.981 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.453 -2.397 0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.084 -4.020 0.468 1.00 0.00 H new ATOM 0 HG LEU A 16 1.219 -3.817 -0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.621 -2.586 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.956 -1.556 -0.947 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.301 -2.279 -1.860 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.039 -5.046 -2.240 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.719 -4.734 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.671 -5.769 -0.742 1.00 0.00 H new ATOM 244 N GLU A 17 3.013 -6.177 2.358 1.00 0.00 N ATOM 245 CA GLU A 17 2.779 -7.644 2.331 1.00 0.00 C ATOM 246 C GLU A 17 1.562 -7.979 3.195 1.00 0.00 C ATOM 247 O GLU A 17 1.044 -9.077 3.155 1.00 0.00 O ATOM 248 CB GLU A 17 4.011 -8.368 2.881 1.00 0.00 C ATOM 249 CG GLU A 17 4.072 -9.781 2.298 1.00 0.00 C ATOM 250 CD GLU A 17 4.126 -10.801 3.437 1.00 0.00 C ATOM 251 OE1 GLU A 17 5.160 -10.889 4.078 1.00 0.00 O ATOM 252 OE2 GLU A 17 3.133 -11.477 3.647 1.00 0.00 O ATOM 0 H GLU A 17 3.873 -5.882 2.821 1.00 0.00 H new ATOM 0 HA GLU A 17 2.598 -7.966 1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.915 -7.817 2.623 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.964 -8.413 3.969 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.199 -9.965 1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.950 -9.885 1.660 1.00 0.00 H new ATOM 259 N ASN A 18 1.099 -7.038 3.972 1.00 0.00 N ATOM 260 CA ASN A 18 -0.085 -7.301 4.836 1.00 0.00 C ATOM 261 C ASN A 18 -1.353 -7.293 3.979 1.00 0.00 C ATOM 262 O ASN A 18 -2.433 -7.595 4.449 1.00 0.00 O ATOM 263 CB ASN A 18 -0.188 -6.210 5.903 1.00 0.00 C ATOM 264 CG ASN A 18 -0.123 -6.846 7.293 1.00 0.00 C ATOM 265 OD1 ASN A 18 -0.997 -7.600 7.670 1.00 0.00 O ATOM 266 ND2 ASN A 18 0.886 -6.571 8.074 1.00 0.00 N ATOM 0 H ASN A 18 1.490 -6.099 4.045 1.00 0.00 H new ATOM 0 HA ASN A 18 0.024 -8.273 5.317 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.622 -5.491 5.782 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.122 -5.660 5.787 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.941 -6.990 9.002 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.619 -5.937 7.756 1.00 0.00 H new ATOM 273 N TYR A 19 -1.232 -6.949 2.727 1.00 0.00 N ATOM 274 CA TYR A 19 -2.431 -6.919 1.844 1.00 0.00 C ATOM 275 C TYR A 19 -2.552 -8.247 1.091 1.00 0.00 C ATOM 276 O TYR A 19 -3.348 -8.386 0.184 1.00 0.00 O ATOM 277 CB TYR A 19 -2.292 -5.773 0.840 1.00 0.00 C ATOM 278 CG TYR A 19 -2.001 -4.488 1.579 1.00 0.00 C ATOM 279 CD1 TYR A 19 -2.626 -4.225 2.805 1.00 0.00 C ATOM 280 CD2 TYR A 19 -1.104 -3.556 1.037 1.00 0.00 C ATOM 281 CE1 TYR A 19 -2.356 -3.032 3.489 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.833 -2.363 1.722 1.00 0.00 C ATOM 283 CZ TYR A 19 -1.459 -2.102 2.948 1.00 0.00 C ATOM 284 OH TYR A 19 -1.193 -0.928 3.623 1.00 0.00 O ATOM 0 H TYR A 19 -0.355 -6.687 2.277 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.324 -6.768 2.451 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.490 -5.989 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.209 -5.671 0.259 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.317 -4.942 3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.622 -3.757 0.092 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.840 -2.830 4.433 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.142 -1.646 1.305 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.549 -0.395 3.111 1.00 0.00 H new ATOM 294 N CYS A 20 -1.770 -9.224 1.461 1.00 0.00 N ATOM 295 CA CYS A 20 -1.842 -10.542 0.767 1.00 0.00 C ATOM 296 C CYS A 20 -2.770 -11.477 1.545 1.00 0.00 C ATOM 297 O CYS A 20 -2.906 -11.371 2.748 1.00 0.00 O ATOM 298 CB CYS A 20 -0.443 -11.157 0.693 1.00 0.00 C ATOM 299 SG CYS A 20 -0.555 -12.839 0.033 1.00 0.00 S ATOM 0 H CYS A 20 -1.084 -9.167 2.214 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.230 -10.401 -0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.200 -10.548 0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.011 -11.173 1.684 1.00 0.00 H new ATOM 304 N ASN A 21 -3.409 -12.395 0.869 1.00 0.00 N ATOM 305 CA ASN A 21 -4.326 -13.335 1.573 1.00 0.00 C ATOM 306 C ASN A 21 -3.657 -13.841 2.853 1.00 0.00 C ATOM 307 O ASN A 21 -2.728 -14.625 2.743 1.00 0.00 O ATOM 308 CB ASN A 21 -4.638 -14.523 0.659 1.00 0.00 C ATOM 309 CG ASN A 21 -6.005 -15.106 1.024 1.00 0.00 C ATOM 310 OD1 ASN A 21 -6.268 -15.396 2.175 1.00 0.00 O ATOM 311 ND2 ASN A 21 -6.893 -15.291 0.085 1.00 0.00 N ATOM 312 OXT ASN A 21 -4.082 -13.433 3.921 1.00 0.00 O ATOM 0 H ASN A 21 -3.335 -12.533 -0.139 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.251 -12.817 1.827 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.634 -14.204 -0.383 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.867 -15.286 0.762 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.807 -15.679 0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.672 -15.048 -0.881 1.00 0.00 H new ATOM 320 N PHE B 1 12.504 -0.637 -5.000 1.00 0.00 N ATOM 321 CA PHE B 1 11.344 -1.022 -4.148 1.00 0.00 C ATOM 322 C PHE B 1 11.167 0.011 -3.037 1.00 0.00 C ATOM 323 O PHE B 1 10.086 0.207 -2.520 1.00 0.00 O ATOM 324 CB PHE B 1 11.601 -2.398 -3.529 1.00 0.00 C ATOM 325 CG PHE B 1 10.778 -3.437 -4.253 1.00 0.00 C ATOM 326 CD1 PHE B 1 9.405 -3.552 -3.992 1.00 0.00 C ATOM 327 CD2 PHE B 1 11.386 -4.287 -5.187 1.00 0.00 C ATOM 328 CE1 PHE B 1 8.642 -4.517 -4.664 1.00 0.00 C ATOM 329 CE2 PHE B 1 10.623 -5.251 -5.858 1.00 0.00 C ATOM 330 CZ PHE B 1 9.251 -5.366 -5.598 1.00 0.00 C ATOM 0 H1 PHE B 1 12.496 -1.202 -5.873 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.438 0.373 -5.240 1.00 0.00 H new ATOM 0 H3 PHE B 1 13.389 -0.813 -4.482 1.00 0.00 H new ATOM 0 HA PHE B 1 10.441 -1.061 -4.757 1.00 0.00 H new ATOM 0 HB2 PHE B 1 12.660 -2.646 -3.595 1.00 0.00 H new ATOM 0 HB3 PHE B 1 11.342 -2.387 -2.470 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.935 -2.897 -3.273 1.00 0.00 H new ATOM 0 HD2 PHE B 1 12.443 -4.199 -5.389 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.585 -4.606 -4.462 1.00 0.00 H new ATOM 0 HE2 PHE B 1 11.093 -5.906 -6.577 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.663 -6.109 -6.117 1.00 0.00 H new ATOM 342 N VAL B 2 12.225 0.673 -2.670 1.00 0.00 N ATOM 343 CA VAL B 2 12.131 1.700 -1.594 1.00 0.00 C ATOM 344 C VAL B 2 11.866 3.070 -2.221 1.00 0.00 C ATOM 345 O VAL B 2 12.245 3.333 -3.345 1.00 0.00 O ATOM 346 CB VAL B 2 13.445 1.744 -0.814 1.00 0.00 C ATOM 347 CG1 VAL B 2 13.804 0.337 -0.334 1.00 0.00 C ATOM 348 CG2 VAL B 2 14.558 2.271 -1.723 1.00 0.00 C ATOM 0 H VAL B 2 13.155 0.548 -3.069 1.00 0.00 H new ATOM 0 HA VAL B 2 11.315 1.444 -0.918 1.00 0.00 H new ATOM 0 HB VAL B 2 13.333 2.403 0.047 1.00 0.00 H new ATOM 0 HG11 VAL B 2 14.741 0.370 0.222 1.00 0.00 H new ATOM 0 HG12 VAL B 2 13.012 -0.040 0.313 1.00 0.00 H new ATOM 0 HG13 VAL B 2 13.916 -0.323 -1.194 1.00 0.00 H new ATOM 0 HG21 VAL B 2 15.496 2.303 -1.169 1.00 0.00 H new ATOM 0 HG22 VAL B 2 14.668 1.611 -2.584 1.00 0.00 H new ATOM 0 HG23 VAL B 2 14.304 3.274 -2.065 1.00 0.00 H new ATOM 358 N ASN B 3 11.216 3.945 -1.504 1.00 0.00 N ATOM 359 CA ASN B 3 10.926 5.298 -2.061 1.00 0.00 C ATOM 360 C ASN B 3 10.061 5.157 -3.314 1.00 0.00 C ATOM 361 O ASN B 3 10.226 5.876 -4.279 1.00 0.00 O ATOM 362 CB ASN B 3 12.239 5.992 -2.425 1.00 0.00 C ATOM 363 CG ASN B 3 13.006 6.337 -1.147 1.00 0.00 C ATOM 364 OD1 ASN B 3 13.517 5.462 -0.477 1.00 0.00 O ATOM 365 ND2 ASN B 3 13.109 7.584 -0.780 1.00 0.00 N ATOM 0 H ASN B 3 10.873 3.782 -0.557 1.00 0.00 H new ATOM 0 HA ASN B 3 10.396 5.892 -1.316 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.842 5.343 -3.059 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.037 6.898 -2.996 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.619 7.825 0.070 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.680 8.318 -1.343 1.00 0.00 H new ATOM 372 N GLN B 4 9.138 4.234 -3.309 1.00 0.00 N ATOM 373 CA GLN B 4 8.265 4.046 -4.501 1.00 0.00 C ATOM 374 C GLN B 4 6.804 4.278 -4.110 1.00 0.00 C ATOM 375 O GLN B 4 6.404 4.042 -2.986 1.00 0.00 O ATOM 376 CB GLN B 4 8.430 2.621 -5.036 1.00 0.00 C ATOM 377 CG GLN B 4 7.995 2.573 -6.502 1.00 0.00 C ATOM 378 CD GLN B 4 8.298 1.189 -7.081 1.00 0.00 C ATOM 379 OE1 GLN B 4 8.735 1.072 -8.209 1.00 0.00 O ATOM 380 NE2 GLN B 4 8.083 0.128 -6.351 1.00 0.00 N ATOM 0 H GLN B 4 8.951 3.602 -2.530 1.00 0.00 H new ATOM 0 HA GLN B 4 8.550 4.760 -5.274 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.469 2.304 -4.943 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.831 1.928 -4.445 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.929 2.787 -6.583 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.519 3.340 -7.073 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.716 0.226 -5.404 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.282 -0.799 -6.727 1.00 0.00 H new ATOM 389 N HIS B 5 6.005 4.744 -5.030 1.00 0.00 N ATOM 390 CA HIS B 5 4.571 4.999 -4.721 1.00 0.00 C ATOM 391 C HIS B 5 3.713 3.897 -5.350 1.00 0.00 C ATOM 392 O HIS B 5 3.667 3.749 -6.555 1.00 0.00 O ATOM 393 CB HIS B 5 4.162 6.358 -5.300 1.00 0.00 C ATOM 394 CG HIS B 5 5.330 7.303 -5.243 1.00 0.00 C ATOM 395 ND1 HIS B 5 6.504 7.322 -5.942 1.00 0.00 N flip ATOM 396 CD2 HIS B 5 5.345 8.379 -4.382 1.00 0.00 C flip ATOM 397 CE1 HIS B 5 7.252 8.403 -5.524 1.00 0.00 C flip ATOM 398 NE2 HIS B 5 6.509 9.013 -4.578 1.00 0.00 N flip ATOM 0 H HIS B 5 6.286 4.960 -5.987 1.00 0.00 H new ATOM 0 HA HIS B 5 4.423 5.003 -3.641 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.827 6.240 -6.331 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.323 6.767 -4.737 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.782 6.648 -6.655 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.569 8.657 -3.684 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.228 8.699 -5.880 1.00 0.00 H new ATOM 406 N LEU B 6 3.031 3.123 -4.549 1.00 0.00 N ATOM 407 CA LEU B 6 2.181 2.037 -5.114 1.00 0.00 C ATOM 408 C LEU B 6 0.829 2.619 -5.536 1.00 0.00 C ATOM 409 O LEU B 6 0.561 3.789 -5.342 1.00 0.00 O ATOM 410 CB LEU B 6 1.979 0.944 -4.061 1.00 0.00 C ATOM 411 CG LEU B 6 2.926 -0.215 -4.352 1.00 0.00 C ATOM 412 CD1 LEU B 6 2.613 -0.783 -5.735 1.00 0.00 C ATOM 413 CD2 LEU B 6 4.367 0.297 -4.320 1.00 0.00 C ATOM 0 H LEU B 6 3.026 3.196 -3.532 1.00 0.00 H new ATOM 0 HA LEU B 6 2.671 1.602 -5.985 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.169 1.343 -3.065 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.946 0.597 -4.074 1.00 0.00 H new ATOM 0 HG LEU B 6 2.801 -0.996 -3.602 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.287 -1.612 -5.949 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.583 -1.138 -5.758 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.746 -0.005 -6.487 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.050 -0.526 -4.527 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.494 1.073 -5.075 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.585 0.710 -3.335 1.00 0.00 H new ATOM 425 N CYS B 7 -0.024 1.822 -6.122 1.00 0.00 N ATOM 426 CA CYS B 7 -1.350 2.347 -6.563 1.00 0.00 C ATOM 427 C CYS B 7 -2.332 1.188 -6.759 1.00 0.00 C ATOM 428 O CYS B 7 -2.221 0.155 -6.131 1.00 0.00 O ATOM 429 CB CYS B 7 -1.179 3.101 -7.885 1.00 0.00 C ATOM 430 SG CYS B 7 -2.348 4.482 -7.954 1.00 0.00 S ATOM 0 H CYS B 7 0.139 0.834 -6.314 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.743 3.021 -5.802 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.158 3.471 -7.974 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.348 2.426 -8.724 1.00 0.00 H new ATOM 435 N GLY B 8 -3.299 1.356 -7.624 1.00 0.00 N ATOM 436 CA GLY B 8 -4.293 0.267 -7.857 1.00 0.00 C ATOM 437 C GLY B 8 -3.584 -0.984 -8.382 1.00 0.00 C ATOM 438 O GLY B 8 -2.823 -1.615 -7.679 1.00 0.00 O ATOM 0 H GLY B 8 -3.443 2.200 -8.179 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.816 0.036 -6.929 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.045 0.597 -8.574 1.00 0.00 H new ATOM 442 N SER B 9 -3.833 -1.349 -9.613 1.00 0.00 N ATOM 443 CA SER B 9 -3.177 -2.562 -10.181 1.00 0.00 C ATOM 444 C SER B 9 -1.706 -2.589 -9.773 1.00 0.00 C ATOM 445 O SER B 9 -1.099 -3.634 -9.662 1.00 0.00 O ATOM 446 CB SER B 9 -3.280 -2.534 -11.706 1.00 0.00 C ATOM 447 OG SER B 9 -2.784 -3.759 -12.231 1.00 0.00 O ATOM 0 H SER B 9 -4.462 -0.859 -10.249 1.00 0.00 H new ATOM 0 HA SER B 9 -3.676 -3.452 -9.799 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.317 -2.388 -12.010 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.709 -1.696 -12.106 1.00 0.00 H new ATOM 0 HG SER B 9 -2.849 -3.746 -13.209 1.00 0.00 H new ATOM 453 N ASP B 10 -1.131 -1.446 -9.544 1.00 0.00 N ATOM 454 CA ASP B 10 0.294 -1.397 -9.139 1.00 0.00 C ATOM 455 C ASP B 10 0.455 -2.101 -7.790 1.00 0.00 C ATOM 456 O ASP B 10 1.473 -2.706 -7.506 1.00 0.00 O ATOM 457 CB ASP B 10 0.724 0.064 -9.017 1.00 0.00 C ATOM 458 CG ASP B 10 0.056 0.889 -10.117 1.00 0.00 C ATOM 459 OD1 ASP B 10 -1.164 0.912 -10.155 1.00 0.00 O ATOM 460 OD2 ASP B 10 0.774 1.485 -10.903 1.00 0.00 O ATOM 0 H ASP B 10 -1.591 -0.539 -9.621 1.00 0.00 H new ATOM 0 HA ASP B 10 0.915 -1.897 -9.882 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.448 0.454 -8.037 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.808 0.142 -9.097 1.00 0.00 H new ATOM 465 N LEU B 11 -0.549 -2.034 -6.959 1.00 0.00 N ATOM 466 CA LEU B 11 -0.470 -2.702 -5.634 1.00 0.00 C ATOM 467 C LEU B 11 -0.283 -4.207 -5.837 1.00 0.00 C ATOM 468 O LEU B 11 0.551 -4.826 -5.208 1.00 0.00 O ATOM 469 CB LEU B 11 -1.768 -2.448 -4.862 1.00 0.00 C ATOM 470 CG LEU B 11 -1.555 -1.331 -3.837 1.00 0.00 C ATOM 471 CD1 LEU B 11 -2.849 -1.108 -3.051 1.00 0.00 C ATOM 472 CD2 LEU B 11 -0.440 -1.733 -2.870 1.00 0.00 C ATOM 0 H LEU B 11 -1.423 -1.543 -7.144 1.00 0.00 H new ATOM 0 HA LEU B 11 0.373 -2.303 -5.070 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.564 -2.172 -5.553 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.086 -3.361 -4.358 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.277 -0.412 -4.354 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.699 -0.313 -2.321 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.647 -0.825 -3.737 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.124 -2.028 -2.535 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.288 -0.938 -2.140 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.720 -2.651 -2.354 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.483 -1.896 -3.426 1.00 0.00 H new ATOM 484 N VAL B 12 -1.049 -4.802 -6.711 1.00 0.00 N ATOM 485 CA VAL B 12 -0.900 -6.266 -6.944 1.00 0.00 C ATOM 486 C VAL B 12 0.499 -6.551 -7.475 1.00 0.00 C ATOM 487 O VAL B 12 0.953 -7.674 -7.461 1.00 0.00 O ATOM 488 CB VAL B 12 -1.937 -6.746 -7.958 1.00 0.00 C ATOM 489 CG1 VAL B 12 -3.330 -6.345 -7.482 1.00 0.00 C ATOM 490 CG2 VAL B 12 -1.657 -6.111 -9.322 1.00 0.00 C ATOM 0 H VAL B 12 -1.767 -4.341 -7.270 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.053 -6.795 -6.003 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.881 -7.831 -8.050 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.073 -6.686 -8.203 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.529 -6.802 -6.513 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.385 -5.260 -7.390 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.398 -6.456 -10.043 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.711 -5.026 -9.236 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.661 -6.399 -9.660 1.00 0.00 H new ATOM 500 N GLU B 13 1.194 -5.540 -7.923 1.00 0.00 N ATOM 501 CA GLU B 13 2.575 -5.759 -8.431 1.00 0.00 C ATOM 502 C GLU B 13 3.470 -6.000 -7.227 1.00 0.00 C ATOM 503 O GLU B 13 4.176 -6.988 -7.141 1.00 0.00 O ATOM 504 CB GLU B 13 3.048 -4.518 -9.192 1.00 0.00 C ATOM 505 CG GLU B 13 4.148 -4.912 -10.182 1.00 0.00 C ATOM 506 CD GLU B 13 4.230 -3.868 -11.297 1.00 0.00 C ATOM 507 OE1 GLU B 13 4.868 -2.851 -11.084 1.00 0.00 O ATOM 508 OE2 GLU B 13 3.652 -4.105 -12.345 1.00 0.00 O ATOM 0 H GLU B 13 0.865 -4.575 -7.958 1.00 0.00 H new ATOM 0 HA GLU B 13 2.607 -6.611 -9.110 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.212 -4.064 -9.724 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.424 -3.771 -8.493 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.106 -4.985 -9.667 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.937 -5.894 -10.604 1.00 0.00 H new ATOM 515 N ALA B 14 3.414 -5.113 -6.274 1.00 0.00 N ATOM 516 CA ALA B 14 4.225 -5.293 -5.046 1.00 0.00 C ATOM 517 C ALA B 14 3.824 -6.622 -4.411 1.00 0.00 C ATOM 518 O ALA B 14 4.652 -7.410 -3.993 1.00 0.00 O ATOM 519 CB ALA B 14 3.920 -4.149 -4.081 1.00 0.00 C ATOM 0 H ALA B 14 2.839 -4.271 -6.296 1.00 0.00 H new ATOM 0 HA ALA B 14 5.290 -5.293 -5.278 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.511 -4.271 -3.173 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.171 -3.199 -4.552 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.860 -4.160 -3.828 1.00 0.00 H new ATOM 525 N LEU B 15 2.545 -6.881 -4.358 1.00 0.00 N ATOM 526 CA LEU B 15 2.066 -8.159 -3.774 1.00 0.00 C ATOM 527 C LEU B 15 2.428 -9.297 -4.724 1.00 0.00 C ATOM 528 O LEU B 15 2.792 -10.381 -4.316 1.00 0.00 O ATOM 529 CB LEU B 15 0.548 -8.102 -3.589 1.00 0.00 C ATOM 530 CG LEU B 15 0.176 -6.845 -2.799 1.00 0.00 C ATOM 531 CD1 LEU B 15 -1.129 -6.262 -3.347 1.00 0.00 C ATOM 532 CD2 LEU B 15 -0.011 -7.210 -1.325 1.00 0.00 C ATOM 0 H LEU B 15 1.812 -6.258 -4.696 1.00 0.00 H new ATOM 0 HA LEU B 15 2.534 -8.324 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.053 -8.094 -4.560 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.202 -8.991 -3.062 1.00 0.00 H new ATOM 0 HG LEU B 15 0.972 -6.107 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.393 -5.367 -2.783 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.999 -6.004 -4.398 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.926 -6.999 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.276 -6.317 -0.760 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.807 -7.948 -1.231 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.917 -7.626 -0.933 1.00 0.00 H new ATOM 544 N TYR B 16 2.330 -9.046 -5.994 1.00 0.00 N ATOM 545 CA TYR B 16 2.670 -10.093 -6.999 1.00 0.00 C ATOM 546 C TYR B 16 3.924 -10.851 -6.574 1.00 0.00 C ATOM 547 O TYR B 16 3.930 -12.060 -6.459 1.00 0.00 O ATOM 548 CB TYR B 16 2.975 -9.430 -8.340 1.00 0.00 C ATOM 549 CG TYR B 16 2.295 -10.197 -9.446 1.00 0.00 C ATOM 550 CD1 TYR B 16 0.967 -9.907 -9.783 1.00 0.00 C ATOM 551 CD2 TYR B 16 2.992 -11.197 -10.134 1.00 0.00 C ATOM 552 CE1 TYR B 16 0.334 -10.619 -10.810 1.00 0.00 C ATOM 553 CE2 TYR B 16 2.360 -11.910 -11.161 1.00 0.00 C ATOM 554 CZ TYR B 16 1.031 -11.620 -11.500 1.00 0.00 C ATOM 555 OH TYR B 16 0.410 -12.323 -12.513 1.00 0.00 O ATOM 0 H TYR B 16 2.027 -8.155 -6.386 1.00 0.00 H new ATOM 0 HA TYR B 16 1.824 -10.775 -7.078 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.629 -8.396 -8.334 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.052 -9.405 -8.509 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.431 -9.135 -9.251 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.016 -11.419 -9.873 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.690 -10.397 -11.070 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.896 -12.683 -11.691 1.00 0.00 H new ATOM 0 HH TYR B 16 1.035 -12.979 -12.887 1.00 0.00 H new ATOM 565 N LEU B 17 4.999 -10.145 -6.392 1.00 0.00 N ATOM 566 CA LEU B 17 6.281 -10.807 -6.034 1.00 0.00 C ATOM 567 C LEU B 17 6.272 -11.328 -4.591 1.00 0.00 C ATOM 568 O LEU B 17 6.637 -12.460 -4.342 1.00 0.00 O ATOM 569 CB LEU B 17 7.416 -9.800 -6.212 1.00 0.00 C ATOM 570 CG LEU B 17 8.731 -10.536 -6.501 1.00 0.00 C ATOM 571 CD1 LEU B 17 8.840 -11.787 -5.626 1.00 0.00 C ATOM 572 CD2 LEU B 17 8.767 -10.946 -7.975 1.00 0.00 C ATOM 0 H LEU B 17 5.047 -9.130 -6.476 1.00 0.00 H new ATOM 0 HA LEU B 17 6.422 -11.667 -6.689 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.184 -9.119 -7.031 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.519 -9.194 -5.312 1.00 0.00 H new ATOM 0 HG LEU B 17 9.566 -9.872 -6.278 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.777 -12.300 -5.840 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.816 -11.499 -4.575 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.004 -12.454 -5.839 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.700 -11.469 -8.184 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.925 -11.604 -8.190 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.701 -10.057 -8.602 1.00 0.00 H new ATOM 584 N VAL B 18 5.885 -10.531 -3.628 1.00 0.00 N ATOM 585 CA VAL B 18 5.903 -11.039 -2.222 1.00 0.00 C ATOM 586 C VAL B 18 5.044 -12.295 -2.113 1.00 0.00 C ATOM 587 O VAL B 18 5.451 -13.299 -1.563 1.00 0.00 O ATOM 588 CB VAL B 18 5.366 -9.974 -1.271 1.00 0.00 C ATOM 589 CG1 VAL B 18 6.186 -8.693 -1.417 1.00 0.00 C ATOM 590 CG2 VAL B 18 3.908 -9.681 -1.601 1.00 0.00 C ATOM 0 H VAL B 18 5.564 -9.570 -3.749 1.00 0.00 H new ATOM 0 HA VAL B 18 6.931 -11.277 -1.950 1.00 0.00 H new ATOM 0 HB VAL B 18 5.441 -10.338 -0.246 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.800 -7.934 -0.736 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.229 -8.899 -1.177 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.115 -8.330 -2.442 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.527 -8.920 -0.920 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.832 -9.321 -2.627 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.320 -10.592 -1.492 1.00 0.00 H new ATOM 600 N CYS B 19 3.862 -12.240 -2.635 1.00 0.00 N ATOM 601 CA CYS B 19 2.956 -13.417 -2.577 1.00 0.00 C ATOM 602 C CYS B 19 2.853 -14.036 -3.970 1.00 0.00 C ATOM 603 O CYS B 19 3.310 -15.135 -4.209 1.00 0.00 O ATOM 604 CB CYS B 19 1.570 -12.964 -2.116 1.00 0.00 C ATOM 605 SG CYS B 19 1.360 -13.347 -0.360 1.00 0.00 S ATOM 0 H CYS B 19 3.475 -11.422 -3.106 1.00 0.00 H new ATOM 0 HA CYS B 19 3.349 -14.154 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.452 -11.893 -2.282 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.799 -13.464 -2.702 1.00 0.00 H new ATOM 610 N GLY B 20 2.261 -13.331 -4.893 1.00 0.00 N ATOM 611 CA GLY B 20 2.131 -13.871 -6.272 1.00 0.00 C ATOM 612 C GLY B 20 1.341 -15.181 -6.240 1.00 0.00 C ATOM 613 O GLY B 20 0.141 -15.197 -6.427 1.00 0.00 O ATOM 0 H GLY B 20 1.862 -12.403 -4.750 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.626 -13.146 -6.911 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.118 -14.041 -6.701 1.00 0.00 H new ATOM 617 N GLU B 21 2.005 -16.279 -6.003 1.00 0.00 N ATOM 618 CA GLU B 21 1.290 -17.585 -5.957 1.00 0.00 C ATOM 619 C GLU B 21 0.433 -17.653 -4.693 1.00 0.00 C ATOM 620 O GLU B 21 -0.431 -18.498 -4.560 1.00 0.00 O ATOM 621 CB GLU B 21 2.310 -18.727 -5.944 1.00 0.00 C ATOM 622 CG GLU B 21 2.061 -19.649 -7.139 1.00 0.00 C ATOM 623 CD GLU B 21 0.902 -20.597 -6.821 1.00 0.00 C ATOM 624 OE1 GLU B 21 1.113 -21.519 -6.050 1.00 0.00 O ATOM 625 OE2 GLU B 21 -0.174 -20.385 -7.353 1.00 0.00 O ATOM 0 H GLU B 21 3.011 -16.328 -5.839 1.00 0.00 H new ATOM 0 HA GLU B 21 0.651 -17.679 -6.835 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.322 -18.325 -5.986 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.229 -19.290 -5.014 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.829 -19.058 -8.025 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.961 -20.221 -7.364 1.00 0.00 H new ATOM 632 N ARG B 22 0.663 -16.768 -3.763 1.00 0.00 N ATOM 633 CA ARG B 22 -0.142 -16.780 -2.508 1.00 0.00 C ATOM 634 C ARG B 22 -1.467 -16.054 -2.745 1.00 0.00 C ATOM 635 O ARG B 22 -2.242 -15.845 -1.832 1.00 0.00 O ATOM 636 CB ARG B 22 0.636 -16.073 -1.398 1.00 0.00 C ATOM 637 CG ARG B 22 1.199 -17.113 -0.429 1.00 0.00 C ATOM 638 CD ARG B 22 2.044 -18.124 -1.205 1.00 0.00 C ATOM 639 NE ARG B 22 2.565 -19.161 -0.270 1.00 0.00 N ATOM 640 CZ ARG B 22 3.413 -20.057 -0.696 1.00 0.00 C ATOM 641 NH1 ARG B 22 4.183 -19.795 -1.715 1.00 0.00 N ATOM 642 NH2 ARG B 22 3.489 -21.217 -0.103 1.00 0.00 N ATOM 0 H ARG B 22 1.373 -16.037 -3.817 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.341 -17.810 -2.213 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.446 -15.483 -1.826 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.016 -15.380 -0.866 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.805 -16.625 0.334 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.386 -17.623 0.088 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.444 -18.592 -1.986 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.872 -17.617 -1.700 1.00 0.00 H new ATOM 0 HE ARG B 22 2.259 -19.170 0.703 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.123 -18.889 -2.180 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.845 -20.496 -2.047 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.886 -21.423 0.693 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.152 -21.917 -0.436 1.00 0.00 H new ATOM 656 N GLY B 23 -1.734 -15.667 -3.962 1.00 0.00 N ATOM 657 CA GLY B 23 -3.010 -14.955 -4.255 1.00 0.00 C ATOM 658 C GLY B 23 -3.164 -13.768 -3.301 1.00 0.00 C ATOM 659 O GLY B 23 -3.773 -13.875 -2.255 1.00 0.00 O ATOM 0 H GLY B 23 -1.124 -15.813 -4.766 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.016 -14.608 -5.288 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.853 -15.637 -4.143 1.00 0.00 H new ATOM 663 N PHE B 24 -2.614 -12.637 -3.652 1.00 0.00 N ATOM 664 CA PHE B 24 -2.726 -11.447 -2.771 1.00 0.00 C ATOM 665 C PHE B 24 -4.174 -10.948 -2.767 1.00 0.00 C ATOM 666 O PHE B 24 -5.016 -11.456 -3.479 1.00 0.00 O ATOM 667 CB PHE B 24 -1.806 -10.346 -3.298 1.00 0.00 C ATOM 668 CG PHE B 24 -1.884 -10.293 -4.805 1.00 0.00 C ATOM 669 CD1 PHE B 24 -3.053 -9.842 -5.430 1.00 0.00 C ATOM 670 CD2 PHE B 24 -0.786 -10.695 -5.577 1.00 0.00 C ATOM 671 CE1 PHE B 24 -3.125 -9.793 -6.828 1.00 0.00 C ATOM 672 CE2 PHE B 24 -0.857 -10.646 -6.975 1.00 0.00 C ATOM 673 CZ PHE B 24 -2.027 -10.195 -7.602 1.00 0.00 C ATOM 0 H PHE B 24 -2.091 -12.489 -4.515 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.435 -11.713 -1.755 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.096 -9.384 -2.876 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.780 -10.536 -2.984 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.899 -9.532 -4.834 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.115 -11.043 -5.094 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.027 -9.445 -7.310 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.010 -10.956 -7.570 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.083 -10.157 -8.680 1.00 0.00 H new ATOM 683 N PHE B 25 -4.470 -9.959 -1.967 1.00 0.00 N ATOM 684 CA PHE B 25 -5.865 -9.433 -1.917 1.00 0.00 C ATOM 685 C PHE B 25 -5.843 -7.934 -1.616 1.00 0.00 C ATOM 686 O PHE B 25 -6.437 -7.476 -0.659 1.00 0.00 O ATOM 687 CB PHE B 25 -6.640 -10.159 -0.818 1.00 0.00 C ATOM 688 CG PHE B 25 -8.001 -9.523 -0.661 1.00 0.00 C ATOM 689 CD1 PHE B 25 -8.842 -9.383 -1.772 1.00 0.00 C ATOM 690 CD2 PHE B 25 -8.421 -9.073 0.598 1.00 0.00 C ATOM 691 CE1 PHE B 25 -10.103 -8.792 -1.625 1.00 0.00 C ATOM 692 CE2 PHE B 25 -9.684 -8.482 0.744 1.00 0.00 C ATOM 693 CZ PHE B 25 -10.525 -8.342 -0.367 1.00 0.00 C ATOM 0 H PHE B 25 -3.807 -9.493 -1.347 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.348 -9.600 -2.880 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.746 -11.214 -1.069 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.092 -10.109 0.123 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.518 -9.731 -2.742 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.773 -9.181 1.455 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.751 -8.683 -2.482 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.008 -8.135 1.714 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.498 -7.887 -0.254 1.00 0.00 H new ATOM 703 N TYR B 26 -5.161 -7.164 -2.420 1.00 0.00 N ATOM 704 CA TYR B 26 -5.099 -5.700 -2.183 1.00 0.00 C ATOM 705 C TYR B 26 -6.513 -5.108 -2.191 1.00 0.00 C ATOM 706 O TYR B 26 -7.474 -5.763 -1.839 1.00 0.00 O ATOM 707 CB TYR B 26 -4.254 -5.058 -3.286 1.00 0.00 C ATOM 708 CG TYR B 26 -5.070 -4.904 -4.552 1.00 0.00 C ATOM 709 CD1 TYR B 26 -5.730 -6.011 -5.103 1.00 0.00 C ATOM 710 CD2 TYR B 26 -5.163 -3.652 -5.174 1.00 0.00 C ATOM 711 CE1 TYR B 26 -6.484 -5.866 -6.275 1.00 0.00 C ATOM 712 CE2 TYR B 26 -5.917 -3.507 -6.347 1.00 0.00 C ATOM 713 CZ TYR B 26 -6.577 -4.614 -6.897 1.00 0.00 C ATOM 714 OH TYR B 26 -7.320 -4.471 -8.050 1.00 0.00 O ATOM 0 H TYR B 26 -4.642 -7.492 -3.235 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.647 -5.502 -1.211 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.894 -4.083 -2.957 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.375 -5.672 -3.484 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.657 -6.976 -4.624 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.654 -2.799 -4.750 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.993 -6.719 -6.699 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.989 -2.542 -6.827 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.281 -3.539 -8.351 1.00 0.00 H new ATOM 724 N THR B 27 -6.645 -3.872 -2.590 1.00 0.00 N ATOM 725 CA THR B 27 -7.994 -3.238 -2.620 1.00 0.00 C ATOM 726 C THR B 27 -8.495 -3.170 -4.064 1.00 0.00 C ATOM 727 O THR B 27 -8.056 -3.914 -4.917 1.00 0.00 O ATOM 728 CB THR B 27 -7.906 -1.821 -2.044 1.00 0.00 C ATOM 729 OG1 THR B 27 -6.586 -1.583 -1.576 1.00 0.00 O ATOM 730 CG2 THR B 27 -8.895 -1.679 -0.885 1.00 0.00 C ATOM 0 H THR B 27 -5.877 -3.274 -2.896 1.00 0.00 H new ATOM 0 HA THR B 27 -8.686 -3.831 -2.023 1.00 0.00 H new ATOM 0 HB THR B 27 -8.152 -1.096 -2.820 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.312 -0.674 -1.819 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.833 -0.671 -0.475 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.907 -1.862 -1.246 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.651 -2.403 -0.107 1.00 0.00 H new