USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 1 GLY N :NH3+ 170:sc= -0.296 (180deg=-0.811!) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 8 THR OG1 : rot -26:sc= 0.47 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0205 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.0832 K(o=0.083,f=-3.7!) USER MOD Single : A 18 ASN : amide:sc= -0.0113 X(o=-0.011,f=-0.35) USER MOD Single : A 19 TYR OH : rot -170:sc= 0.539 USER MOD Single : A 21 ASN : amide:sc= -0.153 K(o=-0.15,f=-2.2!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.05 K(o=-0.05,f=-4.5!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.298 K(o=0.3,f=-1.1) USER MOD Single : B 9 SER OG : rot 36:sc= 0.0554 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.832 3.080 -1.214 1.00 25.00 N ATOM 2 CA GLY A 1 2.555 2.278 -1.063 1.00 25.00 C ATOM 3 C GLY A 1 1.569 2.563 -2.155 1.00 25.00 C ATOM 4 O GLY A 1 0.365 2.391 -2.091 1.00 25.00 O ATOM 0 H1 GLY A 1 4.409 2.980 -0.354 1.00 25.00 H new ATOM 0 H2 GLY A 1 4.368 2.729 -2.033 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.597 4.083 -1.358 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.795 1.215 -1.062 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.100 2.503 -0.098 1.00 25.00 H new ATOM 9 N ILE A 2 2.208 3.015 -3.227 1.00 25.00 N ATOM 10 CA ILE A 2 1.496 3.422 -4.443 1.00 25.00 C ATOM 11 C ILE A 2 0.742 2.220 -5.018 1.00 25.00 C ATOM 12 O ILE A 2 -0.328 2.301 -5.477 1.00 25.00 O ATOM 13 CB ILE A 2 2.486 3.923 -5.576 1.00 25.00 C ATOM 14 CG1 ILE A 2 3.524 4.931 -5.032 1.00 25.00 C ATOM 15 CG2 ILE A 2 1.688 4.586 -6.720 1.00 25.00 C ATOM 16 CD1 ILE A 2 4.673 5.216 -5.977 1.00 25.00 C ATOM 0 H ILE A 2 3.222 3.111 -3.284 1.00 25.00 H new ATOM 0 HA ILE A 2 0.825 4.233 -4.159 1.00 25.00 H new ATOM 0 HB ILE A 2 3.022 3.050 -5.948 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.017 5.868 -4.803 1.00 25.00 H new ATOM 0 HG13 ILE A 2 3.927 4.549 -4.094 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.376 4.927 -7.494 1.00 25.00 H new ATOM 0 HG22 ILE A 2 0.993 3.862 -7.146 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.131 5.437 -6.329 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.353 5.932 -5.517 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.209 4.290 -6.188 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.285 5.630 -6.907 1.00 25.00 H new ATOM 28 N VAL A 3 1.341 1.029 -4.902 1.00 25.00 N ATOM 29 CA VAL A 3 0.679 -0.209 -5.280 1.00 25.00 C ATOM 30 C VAL A 3 -0.619 -0.495 -4.477 1.00 25.00 C ATOM 31 O VAL A 3 -1.609 -0.975 -5.057 1.00 25.00 O ATOM 32 CB VAL A 3 1.720 -1.447 -5.173 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.198 -1.680 -3.722 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.152 -2.718 -5.784 1.00 25.00 C ATOM 0 H VAL A 3 2.289 0.904 -4.546 1.00 25.00 H new ATOM 0 HA VAL A 3 0.358 -0.091 -6.315 1.00 25.00 H new ATOM 0 HB VAL A 3 2.597 -1.170 -5.758 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.894 -2.519 -3.698 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.698 -0.784 -3.355 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.340 -1.902 -3.088 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.881 -3.523 -5.692 1.00 25.00 H new ATOM 0 HG22 VAL A 3 0.237 -2.995 -5.261 1.00 25.00 H new ATOM 0 HG23 VAL A 3 0.931 -2.548 -6.838 1.00 25.00 H new ATOM 44 N GLU A 4 -0.645 -0.123 -3.216 1.00 25.00 N ATOM 45 CA GLU A 4 -1.862 -0.284 -2.392 1.00 25.00 C ATOM 46 C GLU A 4 -2.897 0.680 -2.862 1.00 25.00 C ATOM 47 O GLU A 4 -4.092 0.352 -2.961 1.00 25.00 O ATOM 48 CB GLU A 4 -1.549 -0.006 -0.920 1.00 25.00 C ATOM 49 CG GLU A 4 -2.684 -0.288 0.023 1.00 25.00 C ATOM 50 CD GLU A 4 -2.334 0.104 1.451 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.223 0.387 1.816 1.00 25.00 O ATOM 52 OE2 GLU A 4 -3.321 0.124 2.233 1.00 25.00 O ATOM 0 H GLU A 4 0.147 0.292 -2.726 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.226 -1.307 -2.489 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.690 -0.608 -0.624 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.257 1.039 -0.815 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -3.570 0.259 -0.299 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.934 -1.348 -0.013 1.00 25.00 H new ATOM 60 N GLN A 5 -2.415 1.829 -3.253 1.00 25.00 N ATOM 61 CA GLN A 5 -3.284 2.840 -3.824 1.00 25.00 C ATOM 62 C GLN A 5 -3.899 2.332 -5.097 1.00 25.00 C ATOM 63 O GLN A 5 -5.077 2.442 -5.292 1.00 25.00 O ATOM 64 CB GLN A 5 -2.529 4.133 -4.051 1.00 25.00 C ATOM 65 CG GLN A 5 -3.425 5.321 -4.401 1.00 25.00 C ATOM 66 CD GLN A 5 -2.664 6.567 -4.363 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.456 6.559 -4.616 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.342 7.670 -4.126 1.00 25.00 N ATOM 0 H GLN A 5 -1.432 2.094 -3.190 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.088 3.052 -3.119 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.960 4.372 -3.153 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.808 3.985 -4.855 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.854 5.180 -5.393 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.257 5.375 -3.699 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -4.340 7.621 -3.922 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.869 8.574 -4.147 1.00 25.00 H new ATOM 77 N CYS A 6 -3.064 1.676 -5.912 1.00 25.00 N ATOM 78 CA CYS A 6 -3.527 1.126 -7.188 1.00 25.00 C ATOM 79 C CYS A 6 -4.505 -0.054 -6.999 1.00 25.00 C ATOM 80 O CYS A 6 -5.265 -0.380 -7.865 1.00 25.00 O ATOM 81 CB CYS A 6 -2.359 0.703 -8.079 1.00 25.00 C ATOM 82 SG CYS A 6 -1.606 2.050 -9.058 1.00 25.00 S ATOM 0 H CYS A 6 -2.077 1.515 -5.713 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.068 1.931 -7.685 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.588 0.255 -7.453 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.705 -0.072 -8.762 1.00 25.00 H new ATOM 87 N CYS A 7 -4.457 -0.675 -5.830 1.00 25.00 N ATOM 88 CA CYS A 7 -5.400 -1.737 -5.493 1.00 25.00 C ATOM 89 C CYS A 7 -6.736 -1.191 -4.940 1.00 25.00 C ATOM 90 O CYS A 7 -7.801 -1.631 -5.340 1.00 25.00 O ATOM 91 CB CYS A 7 -4.778 -2.759 -4.473 1.00 25.00 C ATOM 92 SG CYS A 7 -5.974 -4.031 -3.864 1.00 25.00 S ATOM 0 H CYS A 7 -3.778 -0.464 -5.099 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.614 -2.256 -6.427 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -3.936 -3.264 -4.947 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -4.381 -2.210 -3.619 1.00 25.00 H new ATOM 97 N THR A 8 -6.712 -0.185 -4.075 1.00 25.00 N ATOM 98 CA THR A 8 -7.965 0.382 -3.560 1.00 25.00 C ATOM 99 C THR A 8 -8.592 1.487 -4.431 1.00 25.00 C ATOM 100 O THR A 8 -9.731 1.877 -4.201 1.00 25.00 O ATOM 101 CB THR A 8 -7.789 0.925 -2.116 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.096 1.174 -1.543 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.950 2.147 -2.056 1.00 25.00 C ATOM 0 H THR A 8 -5.862 0.252 -3.718 1.00 25.00 H new ATOM 0 HA THR A 8 -8.657 -0.460 -3.577 1.00 25.00 H new ATOM 0 HB THR A 8 -7.261 0.167 -1.537 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.738 1.360 -2.260 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.864 2.479 -1.021 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.958 1.927 -2.450 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.411 2.934 -2.652 1.00 25.00 H new ATOM 111 N SER A 9 -7.821 2.070 -5.359 1.00 25.00 N ATOM 112 CA SER A 9 -8.242 3.242 -6.193 1.00 25.00 C ATOM 113 C SER A 9 -7.973 2.885 -7.655 1.00 25.00 C ATOM 114 O SER A 9 -7.611 1.781 -7.943 1.00 25.00 O ATOM 115 CB SER A 9 -7.450 4.464 -5.805 1.00 25.00 C ATOM 116 OG SER A 9 -7.949 5.659 -6.371 1.00 25.00 O ATOM 0 H SER A 9 -6.875 1.750 -5.566 1.00 25.00 H new ATOM 0 HA SER A 9 -9.299 3.462 -6.040 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.449 4.558 -4.719 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.413 4.329 -6.114 1.00 25.00 H new ATOM 0 HG SER A 9 -7.396 6.414 -6.081 1.00 25.00 H new ATOM 122 N ILE A 10 -8.208 3.817 -8.552 1.00 25.00 N ATOM 123 CA ILE A 10 -7.947 3.588 -9.965 1.00 25.00 C ATOM 124 C ILE A 10 -6.473 3.870 -10.266 1.00 25.00 C ATOM 125 O ILE A 10 -5.884 4.866 -9.791 1.00 25.00 O ATOM 126 CB ILE A 10 -8.835 4.510 -10.834 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.334 4.345 -10.410 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.634 4.227 -12.351 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.955 2.936 -10.738 1.00 25.00 C ATOM 0 H ILE A 10 -8.579 4.742 -8.333 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.179 2.549 -10.201 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.537 5.545 -10.667 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.417 4.524 -9.338 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.926 5.113 -10.908 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.272 4.892 -12.933 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.591 4.399 -12.618 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.897 3.191 -12.566 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.994 2.911 -10.410 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.909 2.759 -11.813 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.392 2.160 -10.218 1.00 25.00 H new ATOM 141 N CYS A 11 -5.870 2.941 -10.975 1.00 25.00 N ATOM 142 CA CYS A 11 -4.460 3.019 -11.259 1.00 25.00 C ATOM 143 C CYS A 11 -4.240 3.536 -12.679 1.00 25.00 C ATOM 144 O CYS A 11 -5.140 3.450 -13.495 1.00 25.00 O ATOM 145 CB CYS A 11 -3.840 1.611 -11.122 1.00 25.00 C ATOM 146 SG CYS A 11 -2.023 1.562 -10.969 1.00 25.00 S ATOM 0 H CYS A 11 -6.338 2.123 -11.365 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.987 3.704 -10.556 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.274 1.126 -10.247 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -4.130 1.020 -11.991 1.00 25.00 H new ATOM 151 N SER A 12 -3.012 3.991 -12.956 1.00 25.00 N ATOM 152 CA SER A 12 -2.625 4.468 -14.303 1.00 25.00 C ATOM 153 C SER A 12 -1.294 3.843 -14.804 1.00 25.00 C ATOM 154 O SER A 12 -0.400 3.452 -14.050 1.00 25.00 O ATOM 155 CB SER A 12 -2.419 5.965 -14.268 1.00 25.00 C ATOM 156 OG SER A 12 -3.550 6.620 -13.734 1.00 25.00 O ATOM 0 H SER A 12 -2.262 4.042 -12.267 1.00 25.00 H new ATOM 0 HA SER A 12 -3.431 4.175 -14.976 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.541 6.201 -13.667 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.224 6.332 -15.276 1.00 25.00 H new ATOM 0 HG SER A 12 -3.392 7.587 -13.720 1.00 25.00 H new ATOM 162 N LEU A 13 -1.079 3.870 -16.108 1.00 25.00 N ATOM 163 CA LEU A 13 0.170 3.359 -16.744 1.00 25.00 C ATOM 164 C LEU A 13 1.417 4.128 -16.201 1.00 25.00 C ATOM 165 O LEU A 13 2.564 3.550 -15.900 1.00 25.00 O ATOM 166 CB LEU A 13 0.120 3.429 -18.251 1.00 25.00 C ATOM 167 CG LEU A 13 -0.969 2.498 -18.817 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.180 2.850 -20.298 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.546 1.004 -18.712 1.00 25.00 C ATOM 0 H LEU A 13 -1.754 4.243 -16.776 1.00 25.00 H new ATOM 0 HA LEU A 13 0.256 2.306 -16.476 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.076 4.455 -18.564 1.00 25.00 H new ATOM 0 HB3 LEU A 13 1.090 3.151 -18.663 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.884 2.636 -18.242 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.948 2.202 -20.720 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.495 3.890 -20.383 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.246 2.708 -20.842 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.336 0.373 -19.120 1.00 25.00 H new ATOM 0 HD22 LEU A 13 0.373 0.846 -19.276 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.379 0.746 -17.666 1.00 25.00 H new ATOM 181 N TYR A 14 1.303 5.464 -15.940 1.00 25.00 N ATOM 182 CA TYR A 14 2.418 6.223 -15.381 1.00 25.00 C ATOM 183 C TYR A 14 2.804 5.726 -13.979 1.00 25.00 C ATOM 184 O TYR A 14 3.948 5.640 -13.625 1.00 25.00 O ATOM 185 CB TYR A 14 2.081 7.745 -15.399 1.00 25.00 C ATOM 186 CG TYR A 14 3.313 8.634 -15.125 1.00 25.00 C ATOM 187 CD1 TYR A 14 4.138 8.981 -16.145 1.00 25.00 C ATOM 188 CD2 TYR A 14 3.529 9.064 -13.852 1.00 25.00 C ATOM 189 CE1 TYR A 14 5.200 9.799 -15.947 1.00 25.00 C ATOM 190 CE2 TYR A 14 4.681 9.988 -13.521 1.00 25.00 C ATOM 191 CZ TYR A 14 5.522 10.342 -14.748 1.00 25.00 C ATOM 192 OH TYR A 14 6.561 11.174 -14.576 1.00 25.00 O ATOM 0 H TYR A 14 0.459 6.011 -16.111 1.00 25.00 H new ATOM 0 HA TYR A 14 3.297 6.063 -16.006 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.658 8.007 -16.369 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.316 7.952 -14.651 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.944 8.597 -17.136 1.00 25.00 H new ATOM 0 HD2 TYR A 14 2.866 8.740 -13.063 1.00 25.00 H new ATOM 0 HE1 TYR A 14 5.827 10.032 -16.795 1.00 25.00 H new ATOM 0 HE2 TYR A 14 4.887 10.357 -12.527 1.00 25.00 H new ATOM 0 HH TYR A 14 6.610 11.446 -13.636 1.00 25.00 H new ATOM 202 N GLN A 15 1.806 5.391 -13.205 1.00 25.00 N ATOM 203 CA GLN A 15 2.002 4.806 -11.824 1.00 25.00 C ATOM 204 C GLN A 15 2.671 3.452 -11.929 1.00 25.00 C ATOM 205 O GLN A 15 3.559 3.099 -11.136 1.00 25.00 O ATOM 206 CB GLN A 15 0.650 4.680 -11.147 1.00 25.00 C ATOM 207 CG GLN A 15 0.161 6.006 -10.672 1.00 25.00 C ATOM 208 CD GLN A 15 -1.157 5.908 -9.955 1.00 25.00 C ATOM 209 OE1 GLN A 15 -2.124 5.426 -10.521 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.203 6.326 -8.723 1.00 25.00 N ATOM 0 H GLN A 15 0.828 5.498 -13.473 1.00 25.00 H new ATOM 0 HA GLN A 15 2.642 5.459 -11.231 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.070 4.252 -11.844 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.725 3.993 -10.304 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.902 6.446 -10.005 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.059 6.679 -11.523 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -0.370 6.723 -8.288 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.072 6.257 -8.193 1.00 25.00 H new ATOM 219 N LEU A 16 2.212 2.707 -12.929 1.00 25.00 N ATOM 220 CA LEU A 16 2.670 1.311 -13.152 1.00 25.00 C ATOM 221 C LEU A 16 4.179 1.218 -13.340 1.00 25.00 C ATOM 222 O LEU A 16 4.842 0.336 -12.815 1.00 25.00 O ATOM 223 CB LEU A 16 2.002 0.708 -14.375 1.00 25.00 C ATOM 224 CG LEU A 16 0.939 -0.321 -14.026 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.083 -0.512 -15.140 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.630 -1.620 -13.671 1.00 25.00 C ATOM 0 H LEU A 16 1.523 3.033 -13.606 1.00 25.00 H new ATOM 0 HA LEU A 16 2.391 0.757 -12.256 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.548 1.505 -14.964 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.760 0.240 -15.002 1.00 25.00 H new ATOM 0 HG LEU A 16 0.368 0.040 -13.171 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.818 -1.258 -14.836 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.587 0.434 -15.338 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.423 -0.849 -16.044 1.00 25.00 H new ATOM 0 HD21 LEU A 16 0.883 -2.372 -13.417 1.00 25.00 H new ATOM 0 HD22 LEU A 16 2.217 -1.964 -14.522 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.289 -1.460 -12.817 1.00 25.00 H new ATOM 238 N GLU A 17 4.735 2.206 -14.053 1.00 25.00 N ATOM 239 CA GLU A 17 6.151 2.203 -14.310 1.00 25.00 C ATOM 240 C GLU A 17 7.058 2.209 -13.075 1.00 25.00 C ATOM 241 O GLU A 17 8.150 1.663 -13.098 1.00 25.00 O ATOM 242 CB GLU A 17 6.492 3.453 -15.137 1.00 25.00 C ATOM 243 CG GLU A 17 6.047 3.385 -16.605 1.00 25.00 C ATOM 244 CD GLU A 17 6.328 4.648 -17.359 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.910 5.752 -17.015 1.00 25.00 O ATOM 246 OE2 GLU A 17 7.112 4.483 -18.384 1.00 25.00 O ATOM 0 H GLU A 17 4.225 2.996 -14.448 1.00 25.00 H new ATOM 0 HA GLU A 17 6.347 1.261 -14.823 1.00 25.00 H new ATOM 0 HB2 GLU A 17 6.027 4.321 -14.669 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.570 3.612 -15.104 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.555 2.555 -17.095 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.978 3.174 -16.646 1.00 25.00 H new ATOM 254 N ASN A 18 6.548 2.727 -11.957 1.00 25.00 N ATOM 255 CA ASN A 18 7.334 2.791 -10.710 1.00 25.00 C ATOM 256 C ASN A 18 7.547 1.404 -10.060 1.00 25.00 C ATOM 257 O ASN A 18 8.376 1.269 -9.165 1.00 25.00 O ATOM 258 CB ASN A 18 6.621 3.706 -9.683 1.00 25.00 C ATOM 259 CG ASN A 18 6.433 5.089 -10.211 1.00 25.00 C ATOM 260 OD1 ASN A 18 7.222 5.619 -10.936 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.344 5.642 -9.869 1.00 25.00 N ATOM 0 H ASN A 18 5.604 3.107 -11.882 1.00 25.00 H new ATOM 0 HA ASN A 18 8.311 3.190 -10.982 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.651 3.279 -9.428 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.205 3.744 -8.763 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.114 6.574 -10.215 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.698 5.155 -9.248 1.00 25.00 H new ATOM 268 N TYR A 19 6.824 0.401 -10.547 1.00 25.00 N ATOM 269 CA TYR A 19 7.052 -0.942 -10.089 1.00 25.00 C ATOM 270 C TYR A 19 7.996 -1.682 -11.064 1.00 25.00 C ATOM 271 O TYR A 19 8.123 -2.918 -11.013 1.00 25.00 O ATOM 272 CB TYR A 19 5.716 -1.691 -9.991 1.00 25.00 C ATOM 273 CG TYR A 19 4.586 -0.851 -9.452 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.676 -0.198 -8.159 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.431 -0.655 -10.202 1.00 25.00 C ATOM 276 CE1 TYR A 19 3.613 0.581 -7.628 1.00 25.00 C ATOM 277 CE2 TYR A 19 2.391 0.156 -9.700 1.00 25.00 C ATOM 278 CZ TYR A 19 2.490 0.758 -8.436 1.00 25.00 C ATOM 279 OH TYR A 19 1.388 1.467 -8.095 1.00 25.00 O ATOM 0 H TYR A 19 6.089 0.501 -11.247 1.00 25.00 H new ATOM 0 HA TYR A 19 7.517 -0.906 -9.104 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.443 -2.059 -10.980 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.845 -2.564 -9.351 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.582 -0.308 -7.581 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.330 -1.124 -11.170 1.00 25.00 H new ATOM 0 HE1 TYR A 19 3.672 1.017 -6.642 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.506 0.316 -10.297 1.00 25.00 H new ATOM 0 HH TYR A 19 0.683 1.315 -8.759 1.00 25.00 H new ATOM 289 N CYS A 20 8.628 -0.957 -11.977 1.00 25.00 N ATOM 290 CA CYS A 20 9.561 -1.582 -12.938 1.00 25.00 C ATOM 291 C CYS A 20 10.882 -0.800 -12.820 1.00 25.00 C ATOM 292 O CYS A 20 10.981 0.248 -12.126 1.00 25.00 O ATOM 293 CB CYS A 20 9.022 -1.520 -14.389 1.00 25.00 C ATOM 294 SG CYS A 20 9.867 -2.612 -15.627 1.00 25.00 S ATOM 0 H CYS A 20 8.522 0.052 -12.082 1.00 25.00 H new ATOM 0 HA CYS A 20 9.693 -2.640 -12.709 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.963 -1.778 -14.372 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.094 -0.489 -14.737 1.00 25.00 H new ATOM 299 N ASN A 21 11.877 -1.228 -13.570 1.00 25.00 N ATOM 300 CA ASN A 21 13.131 -0.494 -13.661 1.00 25.00 C ATOM 301 C ASN A 21 12.913 0.951 -14.243 1.00 25.00 C ATOM 302 O ASN A 21 12.667 1.249 -15.417 1.00 25.00 O ATOM 303 CB ASN A 21 14.204 -1.328 -14.424 1.00 25.00 C ATOM 304 CG ASN A 21 15.587 -0.678 -14.332 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.798 0.441 -13.897 1.00 25.00 O ATOM 306 ND2 ASN A 21 16.601 -1.439 -14.695 1.00 25.00 N ATOM 307 OXT ASN A 21 13.084 1.870 -13.308 1.00 25.00 O ATOM 0 H ASN A 21 11.845 -2.081 -14.128 1.00 25.00 H new ATOM 0 HA ASN A 21 13.524 -0.342 -12.656 1.00 25.00 H new ATOM 0 HB2 ASN A 21 14.246 -2.335 -14.010 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.915 -1.425 -15.470 1.00 25.00 H new ATOM 0 HD21 ASN A 21 17.556 -1.090 -14.611 1.00 25.00 H new ATOM 0 HD22 ASN A 21 16.430 -2.376 -15.060 1.00 25.00 H new ATOM 316 N PHE B 1 -8.538 -1.026 -23.058 1.00 25.00 N ATOM 317 CA PHE B 1 -7.761 -0.832 -21.794 1.00 25.00 C ATOM 318 C PHE B 1 -8.519 0.057 -20.778 1.00 25.00 C ATOM 319 O PHE B 1 -8.404 1.268 -20.782 1.00 25.00 O ATOM 320 CB PHE B 1 -6.365 -0.195 -22.126 1.00 25.00 C ATOM 321 CG PHE B 1 -5.445 -0.147 -20.936 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.745 -1.301 -20.504 1.00 25.00 C ATOM 323 CD2 PHE B 1 -5.326 0.989 -20.177 1.00 25.00 C ATOM 324 CE1 PHE B 1 -3.972 -1.287 -19.336 1.00 25.00 C ATOM 325 CE2 PHE B 1 -4.531 1.034 -19.027 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.854 -0.085 -18.606 1.00 25.00 C ATOM 0 H1 PHE B 1 -7.995 -1.627 -23.711 1.00 25.00 H new ATOM 0 H2 PHE B 1 -9.446 -1.484 -22.840 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.714 -0.102 -23.503 1.00 25.00 H new ATOM 0 HA PHE B 1 -7.623 -1.810 -21.334 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -5.890 -0.768 -22.923 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -6.514 0.816 -22.505 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -4.809 -2.208 -21.086 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.863 1.877 -20.477 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.473 -2.184 -18.999 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.449 1.954 -18.467 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.235 -0.045 -17.722 1.00 25.00 H new ATOM 337 N VAL B 2 -9.372 -0.523 -19.947 1.00 25.00 N ATOM 338 CA VAL B 2 -10.188 0.279 -19.022 1.00 25.00 C ATOM 339 C VAL B 2 -9.311 0.498 -17.819 1.00 25.00 C ATOM 340 O VAL B 2 -8.658 -0.444 -17.329 1.00 25.00 O ATOM 341 CB VAL B 2 -11.529 -0.447 -18.657 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.374 0.413 -17.656 1.00 25.00 C ATOM 343 CG2 VAL B 2 -12.385 -0.710 -19.923 1.00 25.00 C ATOM 0 H VAL B 2 -9.523 -1.530 -19.887 1.00 25.00 H new ATOM 0 HA VAL B 2 -10.498 1.226 -19.465 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.263 -1.397 -18.194 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.300 -0.111 -17.418 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.802 0.574 -16.742 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -12.609 1.375 -18.111 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -13.309 -1.214 -19.639 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -12.623 0.238 -20.405 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -11.826 -1.339 -20.616 1.00 25.00 H new ATOM 353 N ASN B 3 -9.233 1.738 -17.337 1.00 25.00 N ATOM 354 CA ASN B 3 -8.456 2.001 -16.163 1.00 25.00 C ATOM 355 C ASN B 3 -9.272 1.599 -14.928 1.00 25.00 C ATOM 356 O ASN B 3 -10.405 2.023 -14.766 1.00 25.00 O ATOM 357 CB ASN B 3 -8.092 3.510 -16.133 1.00 25.00 C ATOM 358 CG ASN B 3 -9.325 4.457 -16.124 1.00 25.00 C ATOM 359 OD1 ASN B 3 -10.307 4.233 -16.773 1.00 25.00 O ATOM 360 ND2 ASN B 3 -9.196 5.547 -15.421 1.00 25.00 N ATOM 0 H ASN B 3 -9.695 2.551 -17.744 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.532 1.422 -16.168 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.487 3.710 -15.249 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.475 3.742 -17.001 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -9.944 6.240 -15.413 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -8.347 5.707 -14.879 1.00 25.00 H new ATOM 367 N GLN B 4 -8.690 0.750 -14.099 1.00 25.00 N ATOM 368 CA GLN B 4 -9.427 0.234 -12.950 1.00 25.00 C ATOM 369 C GLN B 4 -8.494 -0.098 -11.796 1.00 25.00 C ATOM 370 O GLN B 4 -7.322 0.335 -11.804 1.00 25.00 O ATOM 371 CB GLN B 4 -10.189 -1.048 -13.361 1.00 25.00 C ATOM 372 CG GLN B 4 -11.581 -1.195 -12.762 1.00 25.00 C ATOM 373 CD GLN B 4 -12.578 -0.449 -13.596 1.00 25.00 C ATOM 374 OE1 GLN B 4 -12.943 -0.902 -14.696 1.00 25.00 O ATOM 375 NE2 GLN B 4 -13.078 0.662 -13.094 1.00 25.00 N ATOM 0 H GLN B 4 -7.734 0.408 -14.192 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.124 1.006 -12.623 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -10.274 -1.068 -14.447 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.593 -1.914 -13.072 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -11.854 -2.249 -12.710 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -11.589 -0.812 -11.741 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -12.755 1.003 -12.189 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -13.788 1.181 -13.611 1.00 25.00 H new ATOM 384 N HIS B 5 -8.978 -0.884 -10.845 1.00 25.00 N ATOM 385 CA HIS B 5 -8.148 -1.335 -9.744 1.00 25.00 C ATOM 386 C HIS B 5 -7.148 -2.376 -10.233 1.00 25.00 C ATOM 387 O HIS B 5 -7.485 -3.156 -11.100 1.00 25.00 O ATOM 388 CB HIS B 5 -8.998 -2.005 -8.664 1.00 25.00 C ATOM 389 CG HIS B 5 -10.107 -1.132 -8.131 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.865 0.021 -7.364 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.461 -1.206 -8.221 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.035 0.562 -7.020 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.000 -0.149 -7.530 1.00 25.00 N ATOM 0 H HIS B 5 -9.940 -1.221 -10.816 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.638 -0.460 -9.341 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.432 -2.918 -9.071 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.352 -2.300 -7.837 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -8.946 0.384 -7.112 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.018 -1.967 -8.747 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.162 1.448 -6.415 1.00 25.00 H new ATOM 402 N LEU B 6 -5.975 -2.467 -9.615 1.00 25.00 N ATOM 403 CA LEU B 6 -5.068 -3.550 -9.928 1.00 25.00 C ATOM 404 C LEU B 6 -4.526 -4.165 -8.651 1.00 25.00 C ATOM 405 O LEU B 6 -3.533 -3.701 -8.103 1.00 25.00 O ATOM 406 CB LEU B 6 -3.901 -3.030 -10.758 1.00 25.00 C ATOM 407 CG LEU B 6 -4.115 -2.531 -12.209 1.00 25.00 C ATOM 408 CD1 LEU B 6 -2.763 -2.000 -12.709 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.611 -3.628 -13.171 1.00 25.00 C ATOM 0 H LEU B 6 -5.640 -1.813 -8.907 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.615 -4.304 -10.493 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.454 -2.207 -10.200 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.159 -3.827 -10.800 1.00 25.00 H new ATOM 0 HG LEU B 6 -4.890 -1.765 -12.194 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -2.870 -1.637 -13.731 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -2.433 -1.183 -12.067 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.025 -2.802 -12.684 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.739 -3.207 -14.168 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.880 -4.436 -13.209 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.565 -4.018 -12.817 1.00 25.00 H new ATOM 421 N CYS B 7 -5.217 -5.178 -8.152 1.00 25.00 N ATOM 422 CA CYS B 7 -4.728 -5.905 -6.975 1.00 25.00 C ATOM 423 C CYS B 7 -3.960 -7.185 -7.352 1.00 25.00 C ATOM 424 O CYS B 7 -4.059 -7.660 -8.493 1.00 25.00 O ATOM 425 CB CYS B 7 -5.870 -6.224 -6.053 1.00 25.00 C ATOM 426 SG CYS B 7 -6.857 -4.783 -5.543 1.00 25.00 S ATOM 0 H CYS B 7 -6.102 -5.516 -8.530 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.022 -5.254 -6.460 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.527 -6.942 -6.544 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.475 -6.711 -5.162 1.00 25.00 H new ATOM 444 N SER B 9 -2.295 -10.383 -8.609 1.00 25.00 N ATOM 445 CA SER B 9 -1.904 -10.909 -9.905 1.00 25.00 C ATOM 446 C SER B 9 -2.274 -9.910 -11.023 1.00 25.00 C ATOM 447 O SER B 9 -1.578 -9.911 -12.062 1.00 25.00 O ATOM 448 CB SER B 9 -2.597 -12.240 -10.166 1.00 25.00 C ATOM 449 OG SER B 9 -2.211 -13.195 -9.166 1.00 25.00 O ATOM 0 HA SER B 9 -0.825 -11.060 -9.902 1.00 25.00 H new ATOM 0 HB2 SER B 9 -3.679 -12.105 -10.155 1.00 25.00 H new ATOM 0 HB3 SER B 9 -2.332 -12.610 -11.156 1.00 25.00 H new ATOM 0 HG SER B 9 -2.108 -12.742 -8.303 1.00 25.00 H new ATOM 455 N HIS B 10 -3.332 -9.122 -10.882 1.00 25.00 N ATOM 456 CA HIS B 10 -3.697 -8.214 -11.938 1.00 25.00 C ATOM 457 C HIS B 10 -2.594 -7.135 -12.173 1.00 25.00 C ATOM 458 O HIS B 10 -2.328 -6.732 -13.309 1.00 25.00 O ATOM 459 CB HIS B 10 -5.023 -7.451 -11.677 1.00 25.00 C ATOM 460 CG HIS B 10 -6.275 -8.321 -11.693 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.894 -8.796 -12.880 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.044 -8.851 -10.681 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.958 -9.535 -12.567 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.076 -9.558 -11.246 1.00 25.00 N ATOM 0 H HIS B 10 -3.936 -9.099 -10.060 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.820 -8.856 -12.811 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.955 -6.954 -10.709 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.131 -6.670 -12.430 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -6.865 -8.731 -9.623 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.612 -10.030 -13.269 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.819 -10.029 -10.730 1.00 25.00 H new ATOM 473 N LEU B 11 -1.926 -6.714 -11.086 1.00 25.00 N ATOM 474 CA LEU B 11 -0.822 -5.751 -11.156 1.00 25.00 C ATOM 475 C LEU B 11 0.369 -6.387 -11.845 1.00 25.00 C ATOM 476 O LEU B 11 0.994 -5.810 -12.698 1.00 25.00 O ATOM 477 CB LEU B 11 -0.517 -5.303 -9.737 1.00 25.00 C ATOM 478 CG LEU B 11 0.388 -4.089 -9.432 1.00 25.00 C ATOM 479 CD1 LEU B 11 1.913 -4.340 -9.683 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.080 -2.860 -10.115 1.00 25.00 C ATOM 0 H LEU B 11 -2.137 -7.032 -10.140 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.084 -4.874 -11.748 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -1.476 -5.107 -9.258 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -0.075 -6.159 -9.227 1.00 25.00 H new ATOM 0 HG LEU B 11 0.293 -3.935 -8.357 1.00 25.00 H new ATOM 0 HD11 LEU B 11 2.475 -3.437 -9.444 1.00 25.00 H new ATOM 0 HD12 LEU B 11 2.256 -5.159 -9.050 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.072 -4.599 -10.730 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.586 -2.032 -9.872 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.080 -3.021 -11.193 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.091 -2.622 -9.783 1.00 25.00 H new ATOM 492 N VAL B 12 0.613 -7.645 -11.549 1.00 25.00 N ATOM 493 CA VAL B 12 1.711 -8.396 -12.179 1.00 25.00 C ATOM 494 C VAL B 12 1.459 -8.504 -13.688 1.00 25.00 C ATOM 495 O VAL B 12 2.361 -8.299 -14.498 1.00 25.00 O ATOM 496 CB VAL B 12 1.946 -9.826 -11.475 1.00 25.00 C ATOM 497 CG1 VAL B 12 3.082 -10.621 -12.176 1.00 25.00 C ATOM 498 CG2 VAL B 12 2.328 -9.606 -9.965 1.00 25.00 C ATOM 0 H VAL B 12 0.070 -8.184 -10.874 1.00 25.00 H new ATOM 0 HA VAL B 12 2.643 -7.850 -12.034 1.00 25.00 H new ATOM 0 HB VAL B 12 1.023 -10.401 -11.555 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.216 -11.581 -11.677 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.818 -10.788 -13.220 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.010 -10.052 -12.123 1.00 25.00 H new ATOM 0 HG21 VAL B 12 2.488 -10.572 -9.486 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.242 -9.015 -9.903 1.00 25.00 H new ATOM 0 HG23 VAL B 12 1.520 -9.079 -9.458 1.00 25.00 H new ATOM 508 N GLU B 13 0.239 -8.819 -14.057 1.00 25.00 N ATOM 509 CA GLU B 13 -0.118 -8.928 -15.491 1.00 25.00 C ATOM 510 C GLU B 13 0.033 -7.594 -16.199 1.00 25.00 C ATOM 511 O GLU B 13 0.571 -7.512 -17.281 1.00 25.00 O ATOM 512 CB GLU B 13 -1.578 -9.448 -15.584 1.00 25.00 C ATOM 513 CG GLU B 13 -2.060 -9.798 -17.013 1.00 25.00 C ATOM 514 CD GLU B 13 -3.524 -10.120 -17.003 1.00 25.00 C ATOM 515 OE1 GLU B 13 -4.060 -10.866 -16.219 1.00 25.00 O ATOM 516 OE2 GLU B 13 -4.216 -9.469 -17.892 1.00 25.00 O ATOM 0 H GLU B 13 -0.527 -9.006 -13.410 1.00 25.00 H new ATOM 0 HA GLU B 13 0.558 -9.624 -15.988 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.672 -10.335 -14.958 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.244 -8.692 -15.168 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.869 -8.960 -17.684 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -1.496 -10.648 -17.396 1.00 25.00 H new ATOM 524 N ALA B 14 -0.408 -6.522 -15.538 1.00 25.00 N ATOM 525 CA ALA B 14 -0.260 -5.200 -16.093 1.00 25.00 C ATOM 526 C ALA B 14 1.184 -4.774 -16.232 1.00 25.00 C ATOM 527 O ALA B 14 1.536 -4.102 -17.167 1.00 25.00 O ATOM 528 CB ALA B 14 -1.038 -4.210 -15.210 1.00 25.00 C ATOM 0 H ALA B 14 -0.865 -6.555 -14.627 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.664 -5.210 -17.105 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.937 -3.203 -15.616 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.091 -4.489 -15.191 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.638 -4.234 -14.196 1.00 25.00 H new ATOM 534 N LEU B 15 2.003 -5.171 -15.274 1.00 25.00 N ATOM 535 CA LEU B 15 3.444 -4.918 -15.295 1.00 25.00 C ATOM 536 C LEU B 15 4.024 -5.585 -16.526 1.00 25.00 C ATOM 537 O LEU B 15 4.816 -5.024 -17.240 1.00 25.00 O ATOM 538 CB LEU B 15 4.180 -5.394 -13.997 1.00 25.00 C ATOM 539 CG LEU B 15 4.611 -4.343 -12.967 1.00 25.00 C ATOM 540 CD1 LEU B 15 5.065 -4.977 -11.671 1.00 25.00 C ATOM 541 CD2 LEU B 15 5.783 -3.499 -13.538 1.00 25.00 C ATOM 0 H LEU B 15 1.690 -5.683 -14.450 1.00 25.00 H new ATOM 0 HA LEU B 15 3.599 -3.840 -15.331 1.00 25.00 H new ATOM 0 HB2 LEU B 15 3.529 -6.106 -13.490 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.072 -5.941 -14.304 1.00 25.00 H new ATOM 0 HG LEU B 15 3.744 -3.714 -12.763 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.362 -4.198 -10.969 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.247 -5.558 -11.244 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.914 -5.633 -11.865 1.00 25.00 H new ATOM 0 HD21 LEU B 15 6.086 -2.753 -12.803 1.00 25.00 H new ATOM 0 HD22 LEU B 15 6.627 -4.152 -13.762 1.00 25.00 H new ATOM 0 HD23 LEU B 15 5.460 -2.998 -14.451 1.00 25.00 H new ATOM 553 N TYR B 16 3.601 -6.821 -16.771 1.00 25.00 N ATOM 554 CA TYR B 16 4.089 -7.580 -17.945 1.00 25.00 C ATOM 555 C TYR B 16 3.663 -6.896 -19.244 1.00 25.00 C ATOM 556 O TYR B 16 4.492 -6.781 -20.159 1.00 25.00 O ATOM 557 CB TYR B 16 3.566 -9.013 -17.881 1.00 25.00 C ATOM 558 CG TYR B 16 3.407 -9.692 -19.248 1.00 25.00 C ATOM 559 CD1 TYR B 16 4.570 -10.086 -19.998 1.00 25.00 C ATOM 560 CD2 TYR B 16 2.135 -9.976 -19.763 1.00 25.00 C ATOM 561 CE1 TYR B 16 4.454 -10.669 -21.276 1.00 25.00 C ATOM 562 CE2 TYR B 16 2.009 -10.600 -21.058 1.00 25.00 C ATOM 563 CZ TYR B 16 3.161 -10.935 -21.802 1.00 25.00 C ATOM 564 OH TYR B 16 3.071 -11.558 -23.024 1.00 25.00 O ATOM 0 H TYR B 16 2.931 -7.323 -16.189 1.00 25.00 H new ATOM 0 HA TYR B 16 5.179 -7.605 -17.928 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.245 -9.608 -17.270 1.00 25.00 H new ATOM 0 HB3 TYR B 16 2.601 -9.012 -17.375 1.00 25.00 H new ATOM 0 HD1 TYR B 16 5.551 -9.932 -19.573 1.00 25.00 H new ATOM 0 HD2 TYR B 16 1.252 -9.729 -19.193 1.00 25.00 H new ATOM 0 HE1 TYR B 16 5.337 -10.911 -21.849 1.00 25.00 H new ATOM 0 HE2 TYR B 16 1.029 -10.812 -21.460 1.00 25.00 H new ATOM 0 HH TYR B 16 2.128 -11.679 -23.261 1.00 25.00 H new ATOM 574 N LEU B 17 2.443 -6.407 -19.309 1.00 25.00 N ATOM 575 CA LEU B 17 1.982 -5.738 -20.518 1.00 25.00 C ATOM 576 C LEU B 17 2.786 -4.430 -20.732 1.00 25.00 C ATOM 577 O LEU B 17 3.221 -4.130 -21.835 1.00 25.00 O ATOM 578 CB LEU B 17 0.479 -5.424 -20.365 1.00 25.00 C ATOM 579 CG LEU B 17 -0.409 -6.681 -20.321 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.820 -6.346 -19.856 1.00 25.00 C ATOM 581 CD2 LEU B 17 -0.445 -7.353 -21.688 1.00 25.00 C ATOM 0 H LEU B 17 1.758 -6.456 -18.555 1.00 25.00 H new ATOM 0 HA LEU B 17 2.134 -6.382 -21.384 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.327 -4.849 -19.451 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.161 -4.793 -21.195 1.00 25.00 H new ATOM 0 HG LEU B 17 0.025 -7.373 -19.600 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -2.422 -7.255 -19.836 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.781 -5.915 -18.856 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -2.269 -5.629 -20.543 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.077 -8.240 -21.641 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -0.849 -6.658 -22.424 1.00 25.00 H new ATOM 0 HD23 LEU B 17 0.565 -7.642 -21.978 1.00 25.00 H new ATOM 593 N VAL B 18 2.967 -3.672 -19.674 1.00 25.00 N ATOM 594 CA VAL B 18 3.633 -2.377 -19.805 1.00 25.00 C ATOM 595 C VAL B 18 5.131 -2.393 -19.849 1.00 25.00 C ATOM 596 O VAL B 18 5.725 -1.449 -20.336 1.00 25.00 O ATOM 597 CB VAL B 18 3.186 -1.371 -18.649 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.821 -1.725 -17.330 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.459 0.043 -19.053 1.00 25.00 C ATOM 0 H VAL B 18 2.673 -3.914 -18.728 1.00 25.00 H new ATOM 0 HA VAL B 18 3.302 -2.043 -20.788 1.00 25.00 H new ATOM 0 HB VAL B 18 2.110 -1.469 -18.505 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.494 -1.019 -16.567 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.524 -2.733 -17.042 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.906 -1.680 -17.425 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.148 0.716 -18.254 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.526 0.169 -19.239 1.00 25.00 H new ATOM 0 HG23 VAL B 18 2.902 0.276 -19.961 1.00 25.00 H new ATOM 609 N CYS B 19 5.779 -3.428 -19.270 1.00 25.00 N ATOM 610 CA CYS B 19 7.232 -3.366 -19.129 1.00 25.00 C ATOM 611 C CYS B 19 7.961 -4.542 -19.774 1.00 25.00 C ATOM 612 O CYS B 19 9.202 -4.522 -19.890 1.00 25.00 O ATOM 613 CB CYS B 19 7.647 -3.182 -17.670 1.00 25.00 C ATOM 614 SG CYS B 19 9.091 -2.116 -17.446 1.00 25.00 S ATOM 0 H CYS B 19 5.336 -4.274 -18.911 1.00 25.00 H new ATOM 0 HA CYS B 19 7.545 -2.482 -19.685 1.00 25.00 H new ATOM 0 HB2 CYS B 19 6.808 -2.762 -17.114 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.859 -4.160 -17.237 1.00 25.00 H new ATOM 619 N GLY B 20 7.205 -5.511 -20.263 1.00 25.00 N ATOM 620 CA GLY B 20 7.782 -6.585 -21.034 1.00 25.00 C ATOM 621 C GLY B 20 7.827 -7.899 -20.283 1.00 25.00 C ATOM 622 O GLY B 20 7.172 -8.074 -19.266 1.00 25.00 O ATOM 0 H GLY B 20 6.195 -5.571 -20.137 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.206 -6.717 -21.950 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.794 -6.308 -21.331 1.00 25.00 H new ATOM 626 N GLU B 21 8.600 -8.896 -20.791 1.00 25.00 N ATOM 627 CA GLU B 21 8.665 -10.252 -20.216 1.00 25.00 C ATOM 628 C GLU B 21 9.344 -10.356 -18.826 1.00 25.00 C ATOM 629 O GLU B 21 10.520 -10.753 -18.684 1.00 25.00 O ATOM 630 CB GLU B 21 9.375 -11.194 -21.170 1.00 25.00 C ATOM 631 CG GLU B 21 8.526 -11.408 -22.359 1.00 25.00 C ATOM 632 CD GLU B 21 8.945 -12.570 -23.203 1.00 25.00 C ATOM 633 OE1 GLU B 21 8.466 -13.669 -23.133 1.00 25.00 O ATOM 634 OE2 GLU B 21 9.878 -12.263 -24.064 1.00 25.00 O ATOM 0 H GLU B 21 9.193 -8.774 -21.612 1.00 25.00 H new ATOM 0 HA GLU B 21 7.622 -10.532 -20.068 1.00 25.00 H new ATOM 0 HB2 GLU B 21 10.337 -10.775 -21.465 1.00 25.00 H new ATOM 0 HB3 GLU B 21 9.579 -12.145 -20.677 1.00 25.00 H new ATOM 0 HG2 GLU B 21 7.496 -11.559 -22.035 1.00 25.00 H new ATOM 0 HG3 GLU B 21 8.539 -10.505 -22.969 1.00 25.00 H new ATOM 642 N ARG B 22 8.585 -10.004 -17.809 1.00 25.00 N ATOM 643 CA ARG B 22 8.942 -10.236 -16.413 1.00 25.00 C ATOM 644 C ARG B 22 10.327 -9.740 -16.000 1.00 25.00 C ATOM 645 O ARG B 22 10.938 -10.279 -15.093 1.00 25.00 O ATOM 646 CB ARG B 22 8.855 -11.765 -16.041 1.00 25.00 C ATOM 647 CG ARG B 22 7.422 -12.408 -16.069 1.00 25.00 C ATOM 648 CD ARG B 22 6.820 -12.572 -17.475 1.00 25.00 C ATOM 649 NE ARG B 22 7.608 -13.452 -18.358 1.00 25.00 N ATOM 650 CZ ARG B 22 7.119 -14.055 -19.443 1.00 25.00 C ATOM 651 NH1 ARG B 22 5.889 -13.901 -19.868 1.00 25.00 N ATOM 652 NH2 ARG B 22 7.897 -14.896 -20.080 1.00 25.00 N ATOM 0 H ARG B 22 7.684 -9.539 -17.925 1.00 25.00 H new ATOM 0 HA ARG B 22 8.206 -9.646 -15.867 1.00 25.00 H new ATOM 0 HB2 ARG B 22 9.493 -12.321 -16.728 1.00 25.00 H new ATOM 0 HB3 ARG B 22 9.270 -11.898 -15.042 1.00 25.00 H new ATOM 0 HG2 ARG B 22 7.468 -13.387 -15.592 1.00 25.00 H new ATOM 0 HG3 ARG B 22 6.750 -11.793 -15.470 1.00 25.00 H new ATOM 0 HD2 ARG B 22 5.811 -12.973 -17.384 1.00 25.00 H new ATOM 0 HD3 ARG B 22 6.732 -11.590 -17.940 1.00 25.00 H new ATOM 0 HE ARG B 22 8.588 -13.609 -18.125 1.00 25.00 H new ATOM 0 HH11 ARG B 22 5.247 -13.292 -19.361 1.00 25.00 H new ATOM 0 HH12 ARG B 22 5.574 -14.390 -20.706 1.00 25.00 H new ATOM 0 HH21 ARG B 22 8.843 -15.071 -19.742 1.00 25.00 H new ATOM 0 HH22 ARG B 22 7.556 -15.375 -20.913 1.00 25.00 H new ATOM 666 N GLY B 23 10.771 -8.681 -16.644 1.00 25.00 N ATOM 667 CA GLY B 23 12.101 -8.126 -16.342 1.00 25.00 C ATOM 668 C GLY B 23 12.104 -7.158 -15.152 1.00 25.00 C ATOM 669 O GLY B 23 13.060 -6.402 -14.998 1.00 25.00 O ATOM 0 H GLY B 23 10.252 -8.185 -17.369 1.00 25.00 H new ATOM 0 HA2 GLY B 23 12.790 -8.945 -16.135 1.00 25.00 H new ATOM 0 HA3 GLY B 23 12.478 -7.607 -17.223 1.00 25.00 H new ATOM 673 N PHE B 24 10.994 -7.079 -14.421 1.00 25.00 N ATOM 674 CA PHE B 24 10.864 -6.098 -13.365 1.00 25.00 C ATOM 675 C PHE B 24 11.160 -6.699 -11.978 1.00 25.00 C ATOM 676 O PHE B 24 11.962 -6.182 -11.241 1.00 25.00 O ATOM 677 CB PHE B 24 9.430 -5.524 -13.294 1.00 25.00 C ATOM 678 CG PHE B 24 8.399 -6.395 -13.955 1.00 25.00 C ATOM 679 CD1 PHE B 24 8.136 -6.269 -15.339 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.671 -7.312 -13.211 1.00 25.00 C ATOM 681 CE1 PHE B 24 7.187 -7.088 -15.982 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.658 -8.100 -13.816 1.00 25.00 C ATOM 683 CZ PHE B 24 6.424 -8.023 -15.210 1.00 25.00 C ATOM 0 H PHE B 24 10.181 -7.682 -14.545 1.00 25.00 H new ATOM 0 HA PHE B 24 11.586 -5.318 -13.607 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.156 -5.381 -12.249 1.00 25.00 H new ATOM 0 HB3 PHE B 24 9.418 -4.541 -13.764 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.674 -5.530 -15.915 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.878 -7.428 -12.157 1.00 25.00 H new ATOM 0 HE1 PHE B 24 7.036 -7.012 -17.049 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.061 -8.764 -13.208 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.686 -8.655 -15.681 1.00 25.00 H new