USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 325 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 16 HIS : no HD1:sc= -13.1! C(o=-21!,f=-26!) USER MOD Set 1.2: A 36 TYR OH : rot -30:sc= -7.43! USER MOD Set 2.1: A 32 CYS SG : rot -99:sc=-3.75e-05! USER MOD Set 2.2: A 41 CYS SG : rot -130:sc= -2.59! USER MOD Set 3.1: A 14 CYS SG : rot -149:sc= 0.0373! USER MOD Set 3.2: A 30 CYS SG : rot -138:sc= 0.576! USER MOD Set 4.1: A 6 CYS SG : rot 140:sc= 0.369! USER MOD Set 4.2: A 19 CYS SG : rot -110:sc= 0.105 USER MOD Single : A 2 SER OG : rot 10:sc= 0.84 USER MOD Single : A 4 THR OG1 : rot 171:sc= -0.0496 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.02! C(o=-1!,f=-2.1!) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0201 USER MOD Single : A 25 MET CE :methyl -167:sc= 0 (180deg=-0.304) USER MOD Single : A 26 SER OG : rot 51:sc= 0.279 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -1.02! C(o=-1!,f=-5.7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0.126 USER MOD Single : A 37 THR OG1 : rot -7:sc= 0.736! USER MOD Single : A 43 HIS : no HE2:sc= -15.6! C(o=-16!,f=-18!) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -6.948 11.837 -5.364 1.00 0.00 N ATOM 20 CA SER A 2 -6.596 12.655 -4.167 1.00 0.00 C ATOM 21 C SER A 2 -5.817 11.806 -3.160 1.00 0.00 C ATOM 22 O SER A 2 -6.368 11.297 -2.203 1.00 0.00 O ATOM 23 CB SER A 2 -7.936 13.091 -3.577 1.00 0.00 C ATOM 24 OG SER A 2 -8.903 13.171 -4.616 1.00 0.00 O ATOM 0 HA SER A 2 -5.966 13.508 -4.419 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.260 12.380 -2.817 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.833 14.058 -3.086 1.00 0.00 H new ATOM 0 HG SER A 2 -8.536 12.778 -5.435 1.00 0.00 H new ATOM 30 N ILE A 3 -4.539 11.645 -3.369 1.00 0.00 N ATOM 31 CA ILE A 3 -3.726 10.826 -2.427 1.00 0.00 C ATOM 32 C ILE A 3 -2.320 11.417 -2.286 1.00 0.00 C ATOM 33 O ILE A 3 -1.840 12.113 -3.158 1.00 0.00 O ATOM 34 CB ILE A 3 -3.663 9.440 -3.067 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.045 8.453 -2.077 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.804 9.499 -4.331 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.772 7.110 -2.173 1.00 0.00 C ATOM 0 H ILE A 3 -4.023 12.046 -4.152 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.157 10.796 -1.426 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.670 9.114 -3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.985 8.321 -2.293 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.117 8.846 -1.063 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.759 8.510 -4.787 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.243 10.205 -5.037 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.797 9.825 -4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.331 6.406 -1.467 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.827 7.249 -1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.677 6.716 -3.185 1.00 0.00 H new ATOM 49 N THR A 4 -1.657 11.144 -1.196 1.00 0.00 N ATOM 50 CA THR A 4 -0.283 11.689 -1.002 1.00 0.00 C ATOM 51 C THR A 4 0.734 10.548 -0.931 1.00 0.00 C ATOM 52 O THR A 4 0.399 9.423 -0.618 1.00 0.00 O ATOM 53 CB THR A 4 -0.340 12.442 0.329 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.676 12.847 0.586 1.00 0.00 O ATOM 55 CG2 THR A 4 0.565 13.672 0.260 1.00 0.00 C ATOM 0 H THR A 4 -2.007 10.567 -0.431 1.00 0.00 H new ATOM 0 HA THR A 4 0.024 12.336 -1.823 1.00 0.00 H new ATOM 0 HB THR A 4 0.001 11.788 1.132 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.741 13.199 1.498 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.524 14.208 1.208 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.591 13.359 0.065 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.227 14.328 -0.542 1.00 0.00 H new ATOM 63 N LYS A 5 1.976 10.829 -1.219 1.00 0.00 N ATOM 64 CA LYS A 5 3.014 9.759 -1.168 1.00 0.00 C ATOM 65 C LYS A 5 3.739 9.789 0.180 1.00 0.00 C ATOM 66 O LYS A 5 3.640 10.741 0.927 1.00 0.00 O ATOM 67 CB LYS A 5 3.979 10.090 -2.306 1.00 0.00 C ATOM 68 CG LYS A 5 3.279 9.868 -3.649 1.00 0.00 C ATOM 69 CD LYS A 5 4.176 10.368 -4.782 1.00 0.00 C ATOM 70 CE LYS A 5 3.727 9.738 -6.102 1.00 0.00 C ATOM 71 NZ LYS A 5 3.342 10.889 -6.966 1.00 0.00 N ATOM 0 H LYS A 5 2.317 11.752 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 5 2.586 8.762 -1.274 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.313 11.124 -2.225 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.867 9.462 -2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.059 8.809 -3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.326 10.396 -3.666 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.124 11.455 -4.849 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.215 10.110 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.529 9.156 -6.555 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.887 9.060 -5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.022 10.537 -7.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.572 11.421 -6.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.163 11.514 -7.098 1.00 0.00 H new ATOM 85 N CYS A 6 4.464 8.751 0.497 1.00 0.00 N ATOM 86 CA CYS A 6 5.193 8.720 1.797 1.00 0.00 C ATOM 87 C CYS A 6 6.701 8.852 1.565 1.00 0.00 C ATOM 88 O CYS A 6 7.140 9.428 0.590 1.00 0.00 O ATOM 89 CB CYS A 6 4.859 7.357 2.404 1.00 0.00 C ATOM 90 SG CYS A 6 3.070 7.221 2.632 1.00 0.00 S ATOM 0 H CYS A 6 4.583 7.924 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 6 4.903 9.541 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.215 6.559 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.368 7.238 3.360 1.00 0.00 H new ATOM 0 HG CYS A 6 2.683 6.020 2.319 1.00 0.00 H new ATOM 95 N SER A 7 7.496 8.323 2.454 1.00 0.00 N ATOM 96 CA SER A 7 8.975 8.420 2.285 1.00 0.00 C ATOM 97 C SER A 7 9.615 7.033 2.400 1.00 0.00 C ATOM 98 O SER A 7 8.936 6.026 2.432 1.00 0.00 O ATOM 99 CB SER A 7 9.444 9.322 3.424 1.00 0.00 C ATOM 100 OG SER A 7 10.386 10.262 2.922 1.00 0.00 O ATOM 0 H SER A 7 7.186 7.828 3.290 1.00 0.00 H new ATOM 0 HA SER A 7 9.253 8.817 1.309 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.594 9.842 3.865 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.896 8.723 4.215 1.00 0.00 H new ATOM 0 HG SER A 7 10.688 10.844 3.651 1.00 0.00 H new ATOM 106 N SER A 8 10.917 6.974 2.465 1.00 0.00 N ATOM 107 CA SER A 8 11.600 5.654 2.581 1.00 0.00 C ATOM 108 C SER A 8 11.668 5.224 4.049 1.00 0.00 C ATOM 109 O SER A 8 12.361 4.289 4.401 1.00 0.00 O ATOM 110 CB SER A 8 13.003 5.883 2.022 1.00 0.00 C ATOM 111 OG SER A 8 12.917 6.673 0.844 1.00 0.00 O ATOM 0 H SER A 8 11.538 7.783 2.443 1.00 0.00 H new ATOM 0 HA SER A 8 11.073 4.866 2.043 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.625 6.383 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.478 4.928 1.799 1.00 0.00 H new ATOM 0 HG SER A 8 13.816 6.823 0.484 1.00 0.00 H new ATOM 117 N ASP A 9 10.956 5.900 4.908 1.00 0.00 N ATOM 118 CA ASP A 9 10.981 5.532 6.353 1.00 0.00 C ATOM 119 C ASP A 9 9.568 5.191 6.834 1.00 0.00 C ATOM 120 O ASP A 9 9.299 5.152 8.019 1.00 0.00 O ATOM 121 CB ASP A 9 11.506 6.777 7.067 1.00 0.00 C ATOM 122 CG ASP A 9 12.645 6.385 8.010 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.432 5.506 8.830 1.00 0.00 O ATOM 124 OD2 ASP A 9 13.710 6.968 7.898 1.00 0.00 O ATOM 0 H ASP A 9 10.358 6.692 4.672 1.00 0.00 H new ATOM 0 HA ASP A 9 11.602 4.658 6.548 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.859 7.506 6.337 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.702 7.253 7.629 1.00 0.00 H new ATOM 129 N MET A 10 8.663 4.948 5.926 1.00 0.00 N ATOM 130 CA MET A 10 7.268 4.613 6.334 1.00 0.00 C ATOM 131 C MET A 10 6.850 3.266 5.739 1.00 0.00 C ATOM 132 O MET A 10 5.678 2.968 5.616 1.00 0.00 O ATOM 133 CB MET A 10 6.407 5.740 5.764 1.00 0.00 C ATOM 134 CG MET A 10 5.470 6.268 6.850 1.00 0.00 C ATOM 135 SD MET A 10 6.037 7.896 7.399 1.00 0.00 S ATOM 136 CE MET A 10 4.535 8.814 6.978 1.00 0.00 C ATOM 0 H MET A 10 8.828 4.967 4.920 1.00 0.00 H new ATOM 0 HA MET A 10 7.165 4.527 7.416 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.042 6.545 5.394 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.828 5.376 4.915 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.452 6.336 6.465 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.446 5.577 7.692 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.666 9.864 7.238 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.342 8.726 5.909 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.691 8.405 7.533 1.00 0.00 H new ATOM 146 N ASN A 11 7.797 2.449 5.368 1.00 0.00 N ATOM 147 CA ASN A 11 7.449 1.122 4.781 1.00 0.00 C ATOM 148 C ASN A 11 7.676 0.012 5.810 1.00 0.00 C ATOM 149 O ASN A 11 8.605 -0.764 5.706 1.00 0.00 O ATOM 150 CB ASN A 11 8.393 0.952 3.591 1.00 0.00 C ATOM 151 CG ASN A 11 7.614 1.142 2.289 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.836 2.180 2.154 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 7.713 0.335 1.384 1.00 0.00 N flip ATOM 0 H ASN A 11 8.796 2.642 5.445 1.00 0.00 H new ATOM 0 HA ASN A 11 6.403 1.067 4.480 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.204 1.677 3.651 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.848 -0.038 3.613 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.321 -0.477 1.489 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.188 0.470 0.520 1.00 0.00 H new ATOM 160 N GLY A 12 6.832 -0.072 6.802 1.00 0.00 N ATOM 161 CA GLY A 12 7.000 -1.133 7.835 1.00 0.00 C ATOM 162 C GLY A 12 5.752 -2.018 7.870 1.00 0.00 C ATOM 163 O GLY A 12 5.649 -2.930 8.666 1.00 0.00 O ATOM 0 H GLY A 12 6.034 0.548 6.942 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.880 -1.736 7.611 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.164 -0.680 8.813 1.00 0.00 H new ATOM 167 N TYR A 13 4.801 -1.757 7.014 1.00 0.00 N ATOM 168 CA TYR A 13 3.561 -2.587 7.001 1.00 0.00 C ATOM 169 C TYR A 13 3.392 -3.265 5.640 1.00 0.00 C ATOM 170 O TYR A 13 3.305 -4.473 5.545 1.00 0.00 O ATOM 171 CB TYR A 13 2.420 -1.601 7.255 1.00 0.00 C ATOM 172 CG TYR A 13 1.099 -2.279 6.995 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.761 -3.437 7.701 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.210 -1.748 6.052 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.463 -4.067 7.467 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.018 -2.380 5.818 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.355 -3.539 6.525 1.00 0.00 C ATOM 178 OH TYR A 13 -2.564 -4.162 6.295 1.00 0.00 O ATOM 0 H TYR A 13 4.829 -1.006 6.324 1.00 0.00 H new ATOM 0 HA TYR A 13 3.588 -3.380 7.749 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.459 -1.241 8.283 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.527 -0.731 6.608 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.447 -3.845 8.428 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.471 -0.853 5.506 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.722 -4.962 8.013 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.705 -1.972 5.091 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.063 -3.666 5.613 1.00 0.00 H new ATOM 188 N CYS A 14 3.342 -2.499 4.587 1.00 0.00 N ATOM 189 CA CYS A 14 3.177 -3.107 3.234 1.00 0.00 C ATOM 190 C CYS A 14 4.545 -3.407 2.614 1.00 0.00 C ATOM 191 O CYS A 14 5.367 -2.529 2.442 1.00 0.00 O ATOM 192 CB CYS A 14 2.423 -2.059 2.410 1.00 0.00 C ATOM 193 SG CYS A 14 3.339 -0.498 2.412 1.00 0.00 S ATOM 0 H CYS A 14 3.408 -1.481 4.602 1.00 0.00 H new ATOM 0 HA CYS A 14 2.637 -4.053 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.293 -2.413 1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.426 -1.906 2.824 1.00 0.00 H new ATOM 0 HG CYS A 14 2.504 0.495 2.335 1.00 0.00 H new ATOM 198 N LEU A 15 4.798 -4.647 2.278 1.00 0.00 N ATOM 199 CA LEU A 15 6.115 -5.004 1.672 1.00 0.00 C ATOM 200 C LEU A 15 6.053 -4.906 0.145 1.00 0.00 C ATOM 201 O LEU A 15 6.830 -4.206 -0.474 1.00 0.00 O ATOM 202 CB LEU A 15 6.384 -6.456 2.091 1.00 0.00 C ATOM 203 CG LEU A 15 6.112 -6.657 3.589 1.00 0.00 C ATOM 204 CD1 LEU A 15 6.936 -7.843 4.096 1.00 0.00 C ATOM 205 CD2 LEU A 15 6.507 -5.402 4.376 1.00 0.00 C ATOM 0 H LEU A 15 4.150 -5.426 2.397 1.00 0.00 H new ATOM 0 HA LEU A 15 6.901 -4.328 2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.753 -7.129 1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.418 -6.717 1.868 1.00 0.00 H new ATOM 0 HG LEU A 15 5.048 -6.848 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.746 -7.990 5.159 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.653 -8.743 3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.996 -7.642 3.941 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.308 -5.560 5.436 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.569 -5.201 4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.925 -4.552 4.021 1.00 0.00 H new ATOM 217 N HIS A 16 5.148 -5.622 -0.469 1.00 0.00 N ATOM 218 CA HIS A 16 5.052 -5.590 -1.960 1.00 0.00 C ATOM 219 C HIS A 16 3.917 -4.666 -2.401 1.00 0.00 C ATOM 220 O HIS A 16 2.815 -5.102 -2.661 1.00 0.00 O ATOM 221 CB HIS A 16 4.765 -7.044 -2.364 1.00 0.00 C ATOM 222 CG HIS A 16 5.620 -7.949 -1.524 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.165 -8.459 -0.326 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.918 -8.378 -1.649 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.170 -9.151 0.233 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.266 -9.138 -0.534 1.00 0.00 N ATOM 0 H HIS A 16 4.471 -6.227 -0.004 1.00 0.00 H new ATOM 0 HA HIS A 16 5.960 -5.209 -2.428 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.710 -7.277 -2.218 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.981 -7.193 -3.422 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.569 -8.160 -2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.102 -9.656 1.185 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.162 -9.587 -0.344 1.00 0.00 H new ATOM 234 N GLY A 17 4.177 -3.389 -2.482 1.00 0.00 N ATOM 235 CA GLY A 17 3.108 -2.442 -2.902 1.00 0.00 C ATOM 236 C GLY A 17 3.631 -1.006 -2.836 1.00 0.00 C ATOM 237 O GLY A 17 4.823 -0.769 -2.831 1.00 0.00 O ATOM 0 H GLY A 17 5.081 -2.963 -2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.782 -2.674 -3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.238 -2.552 -2.255 1.00 0.00 H new ATOM 241 N GLN A 18 2.748 -0.047 -2.786 1.00 0.00 N ATOM 242 CA GLN A 18 3.191 1.375 -2.721 1.00 0.00 C ATOM 243 C GLN A 18 2.573 2.066 -1.502 1.00 0.00 C ATOM 244 O GLN A 18 1.469 1.756 -1.093 1.00 0.00 O ATOM 245 CB GLN A 18 2.678 2.011 -4.013 1.00 0.00 C ATOM 246 CG GLN A 18 3.846 2.217 -4.979 1.00 0.00 C ATOM 247 CD GLN A 18 4.937 3.042 -4.295 1.00 0.00 C ATOM 248 OE1 GLN A 18 5.834 2.497 -3.684 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.898 4.345 -4.372 1.00 0.00 N ATOM 0 H GLN A 18 1.738 -0.187 -2.787 1.00 0.00 H new ATOM 0 HA GLN A 18 4.273 1.465 -2.624 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.922 1.372 -4.470 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.199 2.966 -3.796 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.247 1.253 -5.292 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.501 2.726 -5.879 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.145 4.803 -4.885 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.621 4.905 -3.919 1.00 0.00 H new ATOM 258 N CYS A 19 3.276 2.998 -0.920 1.00 0.00 N ATOM 259 CA CYS A 19 2.734 3.710 0.272 1.00 0.00 C ATOM 260 C CYS A 19 2.025 4.998 -0.155 1.00 0.00 C ATOM 261 O CYS A 19 2.561 5.797 -0.896 1.00 0.00 O ATOM 262 CB CYS A 19 3.956 4.030 1.133 1.00 0.00 C ATOM 263 SG CYS A 19 3.439 4.270 2.850 1.00 0.00 S ATOM 0 H CYS A 19 4.204 3.298 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 19 2.001 3.110 0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.681 3.218 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.450 4.928 0.762 1.00 0.00 H new ATOM 0 HG CYS A 19 3.565 5.524 3.170 1.00 0.00 H new ATOM 268 N ILE A 20 0.825 5.203 0.312 1.00 0.00 N ATOM 269 CA ILE A 20 0.076 6.437 -0.059 1.00 0.00 C ATOM 270 C ILE A 20 -0.732 6.940 1.142 1.00 0.00 C ATOM 271 O ILE A 20 -0.666 6.387 2.223 1.00 0.00 O ATOM 272 CB ILE A 20 -0.859 6.016 -1.197 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.546 4.696 -0.841 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.067 5.858 -2.498 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.620 3.509 -1.136 1.00 0.00 C ATOM 0 H ILE A 20 0.329 4.567 0.937 1.00 0.00 H new ATOM 0 HA ILE A 20 0.740 7.247 -0.362 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.616 6.787 -1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.822 4.696 0.214 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.469 4.595 -1.412 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.741 5.559 -3.300 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.404 6.807 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.701 5.096 -2.366 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.126 2.579 -0.876 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.366 3.500 -2.196 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.291 3.603 -0.546 1.00 0.00 H new ATOM 287 N TYR A 21 -1.495 7.984 0.963 1.00 0.00 N ATOM 288 CA TYR A 21 -2.305 8.522 2.096 1.00 0.00 C ATOM 289 C TYR A 21 -3.656 9.025 1.580 1.00 0.00 C ATOM 290 O TYR A 21 -3.721 9.840 0.681 1.00 0.00 O ATOM 291 CB TYR A 21 -1.474 9.680 2.654 1.00 0.00 C ATOM 292 CG TYR A 21 -2.336 10.542 3.544 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.144 11.536 2.981 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.325 10.350 4.930 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.941 12.340 3.805 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.122 11.152 5.754 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.930 12.148 5.191 1.00 0.00 C ATOM 298 OH TYR A 21 -4.717 12.940 6.004 1.00 0.00 O ATOM 0 H TYR A 21 -1.593 8.488 0.082 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.516 7.769 2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.625 9.293 3.218 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.068 10.276 1.837 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.153 11.683 1.911 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.701 9.583 5.364 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.564 13.108 3.371 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.114 11.003 6.824 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.592 12.675 6.939 1.00 0.00 H new ATOM 308 N LEU A 22 -4.738 8.540 2.128 1.00 0.00 N ATOM 309 CA LEU A 22 -6.073 8.987 1.648 1.00 0.00 C ATOM 310 C LEU A 22 -6.447 10.348 2.234 1.00 0.00 C ATOM 311 O LEU A 22 -6.400 10.560 3.429 1.00 0.00 O ATOM 312 CB LEU A 22 -7.047 7.908 2.116 1.00 0.00 C ATOM 313 CG LEU A 22 -7.477 7.092 0.907 1.00 0.00 C ATOM 314 CD1 LEU A 22 -6.240 6.637 0.133 1.00 0.00 C ATOM 315 CD2 LEU A 22 -8.283 5.874 1.364 1.00 0.00 C ATOM 0 H LEU A 22 -4.753 7.856 2.885 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.089 9.112 0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.573 7.265 2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.914 8.362 2.595 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.101 7.707 0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.548 6.052 -0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.677 7.509 -0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.611 6.025 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.589 5.293 0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.668 5.254 2.016 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.168 6.206 1.908 1.00 0.00 H new ATOM 327 N VAL A 23 -6.823 11.267 1.390 1.00 0.00 N ATOM 328 CA VAL A 23 -7.210 12.623 1.880 1.00 0.00 C ATOM 329 C VAL A 23 -8.711 12.675 2.178 1.00 0.00 C ATOM 330 O VAL A 23 -9.160 13.445 3.005 1.00 0.00 O ATOM 331 CB VAL A 23 -6.846 13.586 0.751 1.00 0.00 C ATOM 332 CG1 VAL A 23 -7.874 13.469 -0.376 1.00 0.00 C ATOM 333 CG2 VAL A 23 -6.842 15.015 1.295 1.00 0.00 C ATOM 0 H VAL A 23 -6.880 11.139 0.380 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.697 12.882 2.806 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.859 13.338 0.361 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.612 14.157 -1.180 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.880 12.448 -0.759 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.864 13.718 0.007 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.583 15.708 0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.831 15.260 1.681 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.109 15.097 2.097 1.00 0.00 H new ATOM 343 N ASP A 24 -9.490 11.852 1.530 1.00 0.00 N ATOM 344 CA ASP A 24 -10.956 11.851 1.805 1.00 0.00 C ATOM 345 C ASP A 24 -11.209 11.090 3.107 1.00 0.00 C ATOM 346 O ASP A 24 -12.281 11.135 3.678 1.00 0.00 O ATOM 347 CB ASP A 24 -11.587 11.122 0.618 1.00 0.00 C ATOM 348 CG ASP A 24 -11.032 11.694 -0.688 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.996 11.221 -1.126 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.653 12.594 -1.228 1.00 0.00 O ATOM 0 H ASP A 24 -9.177 11.184 0.826 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.372 12.852 1.917 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.375 10.055 0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.671 11.233 0.644 1.00 0.00 H new ATOM 355 N MET A 25 -10.205 10.406 3.581 1.00 0.00 N ATOM 356 CA MET A 25 -10.324 9.646 4.851 1.00 0.00 C ATOM 357 C MET A 25 -8.943 9.595 5.501 1.00 0.00 C ATOM 358 O MET A 25 -8.315 8.558 5.560 1.00 0.00 O ATOM 359 CB MET A 25 -10.786 8.246 4.445 1.00 0.00 C ATOM 360 CG MET A 25 -11.657 7.653 5.554 1.00 0.00 C ATOM 361 SD MET A 25 -11.540 5.847 5.514 1.00 0.00 S ATOM 362 CE MET A 25 -12.341 5.604 3.911 1.00 0.00 C ATOM 0 H MET A 25 -9.292 10.342 3.131 1.00 0.00 H new ATOM 0 HA MET A 25 -11.021 10.092 5.561 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.349 8.294 3.513 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.923 7.605 4.264 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.333 8.028 6.525 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.693 7.964 5.422 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.586 4.550 3.783 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.254 6.197 3.867 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.666 5.918 3.115 1.00 0.00 H new ATOM 372 N SER A 26 -8.463 10.730 5.954 1.00 0.00 N ATOM 373 CA SER A 26 -7.106 10.810 6.580 1.00 0.00 C ATOM 374 C SER A 26 -6.724 9.491 7.250 1.00 0.00 C ATOM 375 O SER A 26 -6.989 9.265 8.414 1.00 0.00 O ATOM 376 CB SER A 26 -7.217 11.929 7.613 1.00 0.00 C ATOM 377 OG SER A 26 -8.384 11.728 8.400 1.00 0.00 O ATOM 0 H SER A 26 -8.964 11.618 5.915 1.00 0.00 H new ATOM 0 HA SER A 26 -6.331 11.005 5.839 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.333 11.941 8.250 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.263 12.897 7.114 1.00 0.00 H new ATOM 0 HG SER A 26 -8.391 10.811 8.746 1.00 0.00 H new ATOM 383 N GLN A 27 -6.099 8.620 6.507 1.00 0.00 N ATOM 384 CA GLN A 27 -5.686 7.307 7.067 1.00 0.00 C ATOM 385 C GLN A 27 -4.563 6.711 6.213 1.00 0.00 C ATOM 386 O GLN A 27 -4.506 6.916 5.012 1.00 0.00 O ATOM 387 CB GLN A 27 -6.943 6.437 6.996 1.00 0.00 C ATOM 388 CG GLN A 27 -6.556 4.963 7.131 1.00 0.00 C ATOM 389 CD GLN A 27 -7.368 4.322 8.257 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.848 4.052 9.321 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.633 4.063 8.066 1.00 0.00 N ATOM 0 H GLN A 27 -5.856 8.765 5.527 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.306 7.384 8.086 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.636 6.716 7.790 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.459 6.603 6.050 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.741 4.440 6.192 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.490 4.874 7.341 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.071 4.289 7.173 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.184 3.634 8.810 1.00 0.00 H new ATOM 400 N ASN A 28 -3.670 5.979 6.822 1.00 0.00 N ATOM 401 CA ASN A 28 -2.551 5.371 6.048 1.00 0.00 C ATOM 402 C ASN A 28 -3.096 4.348 5.050 1.00 0.00 C ATOM 403 O ASN A 28 -3.794 3.423 5.412 1.00 0.00 O ATOM 404 CB ASN A 28 -1.669 4.687 7.093 1.00 0.00 C ATOM 405 CG ASN A 28 -1.156 5.728 8.090 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.721 6.796 8.217 1.00 0.00 O ATOM 407 ND2 ASN A 28 -0.098 5.460 8.808 1.00 0.00 N ATOM 0 H ASN A 28 -3.667 5.776 7.822 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.996 6.112 5.472 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.237 3.917 7.615 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.830 4.190 6.607 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.253 6.147 9.475 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.377 4.563 8.702 1.00 0.00 H new ATOM 414 N TYR A 29 -2.781 4.511 3.796 1.00 0.00 N ATOM 415 CA TYR A 29 -3.281 3.552 2.770 1.00 0.00 C ATOM 416 C TYR A 29 -2.103 2.821 2.121 1.00 0.00 C ATOM 417 O TYR A 29 -1.129 3.426 1.727 1.00 0.00 O ATOM 418 CB TYR A 29 -4.006 4.429 1.746 1.00 0.00 C ATOM 419 CG TYR A 29 -4.699 3.562 0.723 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.949 2.760 -0.145 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.097 3.569 0.639 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.595 1.963 -1.097 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.744 2.773 -0.314 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.993 1.969 -1.182 1.00 0.00 C ATOM 425 OH TYR A 29 -6.630 1.185 -2.120 1.00 0.00 O ATOM 0 H TYR A 29 -2.199 5.267 3.436 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.935 2.787 3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.734 5.064 2.250 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.294 5.090 1.252 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.871 2.756 -0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.676 4.188 1.309 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.016 1.344 -1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.822 2.779 -0.380 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.599 1.306 -2.044 1.00 0.00 H new ATOM 435 N CYS A 30 -2.182 1.523 2.007 1.00 0.00 N ATOM 436 CA CYS A 30 -1.060 0.766 1.382 1.00 0.00 C ATOM 437 C CYS A 30 -1.590 -0.171 0.295 1.00 0.00 C ATOM 438 O CYS A 30 -2.277 -1.133 0.574 1.00 0.00 O ATOM 439 CB CYS A 30 -0.436 -0.042 2.521 1.00 0.00 C ATOM 440 SG CYS A 30 0.869 0.933 3.309 1.00 0.00 S ATOM 0 H CYS A 30 -2.971 0.956 2.318 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.336 1.429 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.199 -0.307 3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.025 -0.975 2.136 1.00 0.00 H new ATOM 0 HG CYS A 30 1.894 0.171 3.551 1.00 0.00 H new ATOM 445 N ARG A 31 -1.266 0.094 -0.941 1.00 0.00 N ATOM 446 CA ARG A 31 -1.745 -0.796 -2.040 1.00 0.00 C ATOM 447 C ARG A 31 -0.773 -1.963 -2.210 1.00 0.00 C ATOM 448 O ARG A 31 0.370 -1.777 -2.568 1.00 0.00 O ATOM 449 CB ARG A 31 -1.760 0.084 -3.295 1.00 0.00 C ATOM 450 CG ARG A 31 -1.828 -0.801 -4.543 1.00 0.00 C ATOM 451 CD ARG A 31 -3.197 -1.482 -4.618 1.00 0.00 C ATOM 452 NE ARG A 31 -4.039 -0.561 -5.430 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.986 0.133 -4.859 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.078 -0.458 -4.458 1.00 0.00 N ATOM 455 NH2 ARG A 31 -4.841 1.419 -4.689 1.00 0.00 N ATOM 0 H ARG A 31 -0.693 0.884 -1.238 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.729 -1.219 -1.838 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.616 0.758 -3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.865 0.706 -3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.661 -0.200 -5.437 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.039 -1.552 -4.512 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.124 -2.465 -5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.619 -1.631 -3.624 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.876 -0.472 -6.433 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.192 -1.463 -4.591 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.817 0.085 -4.012 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.988 1.882 -5.002 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.581 1.961 -4.243 1.00 0.00 H new ATOM 469 N CYS A 32 -1.211 -3.163 -1.948 1.00 0.00 N ATOM 470 CA CYS A 32 -0.294 -4.332 -2.087 1.00 0.00 C ATOM 471 C CYS A 32 -0.153 -4.734 -3.556 1.00 0.00 C ATOM 472 O CYS A 32 -0.743 -4.136 -4.434 1.00 0.00 O ATOM 473 CB CYS A 32 -0.944 -5.459 -1.281 1.00 0.00 C ATOM 474 SG CYS A 32 -0.933 -5.029 0.477 1.00 0.00 S ATOM 0 H CYS A 32 -2.159 -3.386 -1.645 1.00 0.00 H new ATOM 0 HA CYS A 32 0.709 -4.103 -1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.967 -5.620 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.405 -6.393 -1.441 1.00 0.00 H new ATOM 0 HG CYS A 32 0.058 -5.632 1.065 1.00 0.00 H new ATOM 479 N GLU A 33 0.632 -5.739 -3.828 1.00 0.00 N ATOM 480 CA GLU A 33 0.824 -6.178 -5.238 1.00 0.00 C ATOM 481 C GLU A 33 -0.303 -7.120 -5.661 1.00 0.00 C ATOM 482 O GLU A 33 -0.458 -8.199 -5.125 1.00 0.00 O ATOM 483 CB GLU A 33 2.167 -6.911 -5.241 1.00 0.00 C ATOM 484 CG GLU A 33 2.285 -7.764 -6.506 1.00 0.00 C ATOM 485 CD GLU A 33 3.631 -8.491 -6.509 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.628 -7.850 -6.221 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.642 -9.676 -6.800 1.00 0.00 O ATOM 0 H GLU A 33 1.150 -6.276 -3.133 1.00 0.00 H new ATOM 0 HA GLU A 33 0.812 -5.341 -5.936 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.985 -6.192 -5.198 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.250 -7.542 -4.356 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.470 -8.486 -6.547 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.198 -7.134 -7.391 1.00 0.00 H new ATOM 494 N VAL A 34 -1.089 -6.725 -6.624 1.00 0.00 N ATOM 495 CA VAL A 34 -2.196 -7.607 -7.083 1.00 0.00 C ATOM 496 C VAL A 34 -1.642 -8.993 -7.415 1.00 0.00 C ATOM 497 O VAL A 34 -1.052 -9.202 -8.456 1.00 0.00 O ATOM 498 CB VAL A 34 -2.754 -6.931 -8.337 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.990 -7.694 -8.820 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.147 -5.490 -8.007 1.00 0.00 C ATOM 0 H VAL A 34 -1.012 -5.832 -7.111 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.968 -7.740 -6.325 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.994 -6.933 -9.119 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.388 -7.213 -9.713 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.714 -8.722 -9.054 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.749 -7.691 -8.037 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.545 -5.008 -8.900 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.907 -5.490 -7.226 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.270 -4.944 -7.660 1.00 0.00 H new ATOM 510 N GLY A 35 -1.820 -9.940 -6.535 1.00 0.00 N ATOM 511 CA GLY A 35 -1.294 -11.310 -6.800 1.00 0.00 C ATOM 512 C GLY A 35 -0.889 -11.976 -5.481 1.00 0.00 C ATOM 513 O GLY A 35 -0.619 -13.160 -5.432 1.00 0.00 O ATOM 0 H GLY A 35 -2.306 -9.825 -5.646 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.053 -11.910 -7.302 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.435 -11.256 -7.469 1.00 0.00 H new ATOM 517 N TYR A 36 -0.848 -11.233 -4.406 1.00 0.00 N ATOM 518 CA TYR A 36 -0.464 -11.841 -3.100 1.00 0.00 C ATOM 519 C TYR A 36 -1.660 -12.599 -2.519 1.00 0.00 C ATOM 520 O TYR A 36 -2.789 -12.374 -2.905 1.00 0.00 O ATOM 521 CB TYR A 36 -0.068 -10.657 -2.212 1.00 0.00 C ATOM 522 CG TYR A 36 1.437 -10.614 -2.092 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.209 -10.062 -3.126 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.064 -11.148 -0.959 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.602 -10.043 -3.023 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.461 -11.132 -0.863 1.00 0.00 C ATOM 527 CZ TYR A 36 4.229 -10.580 -1.894 1.00 0.00 C ATOM 528 OH TYR A 36 5.604 -10.573 -1.802 1.00 0.00 O ATOM 0 H TYR A 36 -1.063 -10.236 -4.377 1.00 0.00 H new ATOM 0 HA TYR A 36 0.352 -12.558 -3.187 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.438 -9.725 -2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.522 -10.758 -1.226 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.726 -9.652 -4.001 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.471 -11.571 -0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.196 -9.613 -3.816 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.946 -11.546 0.008 1.00 0.00 H new ATOM 0 HH TYR A 36 5.992 -10.629 -2.700 1.00 0.00 H new ATOM 538 N THR A 37 -1.432 -13.508 -1.607 1.00 0.00 N ATOM 539 CA THR A 37 -2.585 -14.276 -1.040 1.00 0.00 C ATOM 540 C THR A 37 -2.915 -13.808 0.377 1.00 0.00 C ATOM 541 O THR A 37 -3.876 -14.249 0.976 1.00 0.00 O ATOM 542 CB THR A 37 -2.149 -15.743 -1.029 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.032 -16.487 -0.201 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.724 -15.862 -0.487 1.00 0.00 C ATOM 0 H THR A 37 -0.514 -13.751 -1.234 1.00 0.00 H new ATOM 0 HA THR A 37 -3.485 -14.127 -1.636 1.00 0.00 H new ATOM 0 HB THR A 37 -2.177 -16.134 -2.046 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.641 -15.874 0.262 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.423 -16.909 -0.483 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.045 -15.291 -1.121 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.687 -15.470 0.529 1.00 0.00 H new ATOM 552 N GLY A 38 -2.137 -12.919 0.920 1.00 0.00 N ATOM 553 CA GLY A 38 -2.426 -12.433 2.296 1.00 0.00 C ATOM 554 C GLY A 38 -3.170 -11.103 2.216 1.00 0.00 C ATOM 555 O GLY A 38 -2.865 -10.263 1.392 1.00 0.00 O ATOM 0 H GLY A 38 -1.317 -12.508 0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.026 -13.167 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.497 -12.310 2.853 1.00 0.00 H new ATOM 559 N VAL A 39 -4.135 -10.891 3.072 1.00 0.00 N ATOM 560 CA VAL A 39 -4.874 -9.596 3.042 1.00 0.00 C ATOM 561 C VAL A 39 -3.866 -8.457 2.906 1.00 0.00 C ATOM 562 O VAL A 39 -4.166 -7.395 2.398 1.00 0.00 O ATOM 563 CB VAL A 39 -5.602 -9.518 4.384 1.00 0.00 C ATOM 564 CG1 VAL A 39 -4.579 -9.558 5.521 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.392 -8.209 4.458 1.00 0.00 C ATOM 0 H VAL A 39 -4.441 -11.553 3.785 1.00 0.00 H new ATOM 0 HA VAL A 39 -5.573 -9.522 2.209 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.285 -10.363 4.478 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.097 -9.502 6.479 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.013 -10.488 5.468 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.898 -8.712 5.427 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.912 -8.151 5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.708 -7.365 4.366 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -7.120 -8.177 3.647 1.00 0.00 H new ATOM 575 N ARG A 40 -2.663 -8.690 3.349 1.00 0.00 N ATOM 576 CA ARG A 40 -1.600 -7.659 3.251 1.00 0.00 C ATOM 577 C ARG A 40 -0.675 -8.010 2.077 1.00 0.00 C ATOM 578 O ARG A 40 -1.124 -8.299 0.986 1.00 0.00 O ATOM 579 CB ARG A 40 -0.864 -7.752 4.592 1.00 0.00 C ATOM 580 CG ARG A 40 -0.008 -6.498 4.806 1.00 0.00 C ATOM 581 CD ARG A 40 1.155 -6.796 5.770 1.00 0.00 C ATOM 582 NE ARG A 40 1.595 -8.196 5.483 1.00 0.00 N ATOM 583 CZ ARG A 40 1.948 -8.978 6.468 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.941 -8.642 7.244 1.00 0.00 N ATOM 585 NH2 ARG A 40 1.305 -10.095 6.676 1.00 0.00 N ATOM 0 H ARG A 40 -2.369 -9.566 3.781 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.975 -6.652 3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.583 -7.855 5.405 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.233 -8.641 4.610 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.384 -6.151 3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.625 -5.694 5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.974 -6.093 5.619 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.835 -6.695 6.807 1.00 0.00 H new ATOM 0 HE ARG A 40 1.619 -8.539 4.523 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.442 -7.768 7.082 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.216 -9.253 8.013 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.528 -10.357 6.070 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.580 -10.706 7.445 1.00 0.00 H new ATOM 599 N CYS A 41 0.604 -8.006 2.301 1.00 0.00 N ATOM 600 CA CYS A 41 1.569 -8.355 1.227 1.00 0.00 C ATOM 601 C CYS A 41 2.820 -8.944 1.879 1.00 0.00 C ATOM 602 O CYS A 41 3.839 -8.295 2.004 1.00 0.00 O ATOM 603 CB CYS A 41 1.887 -7.048 0.479 1.00 0.00 C ATOM 604 SG CYS A 41 1.777 -5.620 1.590 1.00 0.00 S ATOM 0 H CYS A 41 1.030 -7.772 3.198 1.00 0.00 H new ATOM 0 HA CYS A 41 1.173 -9.092 0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.888 -7.104 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.192 -6.922 -0.351 1.00 0.00 H new ATOM 0 HG CYS A 41 1.042 -4.699 1.041 1.00 0.00 H new ATOM 609 N GLU A 42 2.735 -10.169 2.323 1.00 0.00 N ATOM 610 CA GLU A 42 3.910 -10.805 2.986 1.00 0.00 C ATOM 611 C GLU A 42 4.280 -12.108 2.276 1.00 0.00 C ATOM 612 O GLU A 42 5.431 -12.500 2.244 1.00 0.00 O ATOM 613 CB GLU A 42 3.457 -11.086 4.415 1.00 0.00 C ATOM 614 CG GLU A 42 4.682 -11.216 5.322 1.00 0.00 C ATOM 615 CD GLU A 42 5.092 -12.686 5.420 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.540 -13.380 6.258 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.952 -13.093 4.656 1.00 0.00 O ATOM 0 H GLU A 42 1.904 -10.756 2.256 1.00 0.00 H new ATOM 0 HA GLU A 42 4.793 -10.166 2.957 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.813 -10.281 4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.868 -12.003 4.448 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.506 -10.624 4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.457 -10.824 6.314 1.00 0.00 H new ATOM 624 N HIS A 43 3.325 -12.781 1.694 1.00 0.00 N ATOM 625 CA HIS A 43 3.651 -14.047 0.983 1.00 0.00 C ATOM 626 C HIS A 43 3.034 -14.036 -0.418 1.00 0.00 C ATOM 627 O HIS A 43 1.827 -13.977 -0.593 1.00 0.00 O ATOM 628 CB HIS A 43 3.083 -15.182 1.844 1.00 0.00 C ATOM 629 CG HIS A 43 1.641 -14.929 2.186 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.642 -15.828 1.854 1.00 0.00 N ATOM 631 CD2 HIS A 43 1.016 -13.903 2.852 1.00 0.00 C ATOM 632 CE1 HIS A 43 -0.520 -15.334 2.317 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.350 -14.162 2.934 1.00 0.00 N ATOM 0 H HIS A 43 2.341 -12.511 1.680 1.00 0.00 H new ATOM 0 HA HIS A 43 4.725 -14.175 0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.173 -16.128 1.310 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.667 -15.276 2.760 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.765 -16.706 1.350 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.509 -13.029 3.251 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.475 -15.826 2.204 1.00 0.00 H new ATOM 641 N PHE A 44 3.872 -14.080 -1.416 1.00 0.00 N ATOM 642 CA PHE A 44 3.388 -14.060 -2.824 1.00 0.00 C ATOM 643 C PHE A 44 2.896 -15.451 -3.228 1.00 0.00 C ATOM 644 O PHE A 44 3.672 -16.352 -3.472 1.00 0.00 O ATOM 645 CB PHE A 44 4.622 -13.655 -3.629 1.00 0.00 C ATOM 646 CG PHE A 44 4.261 -13.450 -5.082 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.323 -12.476 -5.444 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.876 -14.229 -6.069 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.000 -12.282 -6.791 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.552 -14.037 -7.417 1.00 0.00 C ATOM 651 CZ PHE A 44 3.614 -13.062 -7.778 1.00 0.00 C ATOM 0 H PHE A 44 4.886 -14.130 -1.314 1.00 0.00 H new ATOM 0 HA PHE A 44 2.551 -13.381 -2.984 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.045 -12.738 -3.220 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.388 -14.425 -3.544 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.849 -11.874 -4.683 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.601 -14.979 -5.790 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.277 -11.530 -7.070 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.025 -14.640 -8.178 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.364 -12.912 -8.818 1.00 0.00 H new ATOM 661 N PHE A 45 1.606 -15.629 -3.288 1.00 0.00 N ATOM 662 CA PHE A 45 1.045 -16.957 -3.663 1.00 0.00 C ATOM 663 C PHE A 45 1.427 -17.304 -5.110 1.00 0.00 C ATOM 664 O PHE A 45 1.625 -18.453 -5.450 1.00 0.00 O ATOM 665 CB PHE A 45 -0.475 -16.786 -3.473 1.00 0.00 C ATOM 666 CG PHE A 45 -1.223 -16.869 -4.788 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.235 -18.063 -5.520 1.00 0.00 C ATOM 668 CD2 PHE A 45 -1.910 -15.747 -5.266 1.00 0.00 C ATOM 669 CE1 PHE A 45 -1.934 -18.133 -6.731 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.610 -15.818 -6.476 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.621 -17.011 -7.210 1.00 0.00 C ATOM 0 H PHE A 45 0.912 -14.907 -3.092 1.00 0.00 H new ATOM 0 HA PHE A 45 1.428 -17.781 -3.061 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.845 -17.556 -2.796 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.676 -15.824 -3.002 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.706 -18.929 -5.151 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.900 -14.827 -4.701 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.943 -19.053 -7.296 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.142 -14.953 -6.844 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.159 -17.065 -8.145 1.00 0.00 H new ATOM 681 N LEU A 46 1.532 -16.319 -5.959 1.00 0.00 N ATOM 682 CA LEU A 46 1.901 -16.597 -7.377 1.00 0.00 C ATOM 683 C LEU A 46 3.418 -16.758 -7.508 1.00 0.00 C ATOM 684 O LEU A 46 4.081 -16.785 -6.485 1.00 0.00 O ATOM 685 CB LEU A 46 1.423 -15.374 -8.161 1.00 0.00 C ATOM 686 CG LEU A 46 -0.105 -15.359 -8.199 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.607 -13.932 -7.970 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.585 -15.855 -9.564 1.00 0.00 C ATOM 689 OXT LEU A 46 3.890 -16.851 -8.629 1.00 0.00 O ATOM 0 H LEU A 46 1.379 -15.336 -5.734 1.00 0.00 H new ATOM 0 HA LEU A 46 1.450 -17.518 -7.746 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.795 -14.462 -7.695 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.823 -15.400 -9.175 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.495 -16.011 -7.417 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.697 -13.921 -7.997 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.265 -13.577 -6.998 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.218 -13.280 -8.752 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.675 -15.845 -9.592 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.196 -15.203 -10.346 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.227 -16.871 -9.728 1.00 0.00 H new