USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=18 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 37 THR OG1 : rot -74:sc= -0.438 USER MOD Set 1.2: A 43 HIS :FLIP no HE2:sc= -10.8! C(o=-16!,f=-11!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -12.1! C(o=-19!,f=-20!) USER MOD Set 2.2: A 36 TYR OH : rot 120:sc= -6.57! USER MOD Set 3.1: A 32 CYS SG : rot -67:sc= -0.467! USER MOD Set 3.2: A 41 CYS SG : rot 15:sc= -8.24! USER MOD Set 4.1: A 6 CYS SG : rot 86:sc= -0.385! USER MOD Set 4.2: A 14 CYS SG : rot -157:sc= -1.38! USER MOD Set 4.3: A 19 CYS SG : rot -89:sc= -1.02! USER MOD Set 4.4: A 28 ASN : amide:sc= -1.88! C(o=-4.4!,f=-7!) USER MOD Set 4.5: A 30 CYS SG : rot -127:sc= 0.317! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 126:sc= 0.764 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.139 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 : amide:sc= -1.59! C(o=-1.6!,f=-7.9!) USER MOD Single : A 13 TYR OH : rot -140:sc= 0.308 USER MOD Single : A 18 GLN : amide:sc= -0.0601 X(o=-0.06,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.91 USER MOD Single : A 25 MET CE :methyl -171:sc= -0.0125 (180deg=-0.135) USER MOD Single : A 26 SER OG : rot 52:sc= 0.232 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -6.706 13.208 -4.281 1.00 0.00 N ATOM 20 CA SER A 2 -5.599 13.948 -3.609 1.00 0.00 C ATOM 21 C SER A 2 -4.833 13.014 -2.669 1.00 0.00 C ATOM 22 O SER A 2 -4.673 13.290 -1.496 1.00 0.00 O ATOM 23 CB SER A 2 -6.288 15.061 -2.820 1.00 0.00 C ATOM 24 OG SER A 2 -5.331 16.056 -2.481 1.00 0.00 O ATOM 0 HA SER A 2 -4.874 14.344 -4.320 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.091 15.499 -3.412 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.743 14.655 -1.917 1.00 0.00 H new ATOM 0 HG SER A 2 -5.769 16.773 -1.976 1.00 0.00 H new ATOM 30 N ILE A 3 -4.359 11.909 -3.176 1.00 0.00 N ATOM 31 CA ILE A 3 -3.604 10.954 -2.314 1.00 0.00 C ATOM 32 C ILE A 3 -2.155 11.424 -2.146 1.00 0.00 C ATOM 33 O ILE A 3 -1.543 11.922 -3.070 1.00 0.00 O ATOM 34 CB ILE A 3 -3.653 9.623 -3.065 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.823 8.583 -2.309 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.080 9.809 -4.472 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.643 7.304 -2.135 1.00 0.00 C ATOM 0 H ILE A 3 -4.462 11.625 -4.150 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.029 10.874 -1.313 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.686 9.283 -3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.905 8.367 -2.856 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.529 8.975 -1.335 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.115 8.860 -5.007 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.670 10.551 -5.010 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.047 10.148 -4.402 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.052 6.563 -1.597 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.548 7.526 -1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.914 6.910 -3.114 1.00 0.00 H new ATOM 49 N THR A 4 -1.603 11.272 -0.974 1.00 0.00 N ATOM 50 CA THR A 4 -0.195 11.711 -0.749 1.00 0.00 C ATOM 51 C THR A 4 0.749 10.506 -0.782 1.00 0.00 C ATOM 52 O THR A 4 0.341 9.379 -0.583 1.00 0.00 O ATOM 53 CB THR A 4 -0.198 12.352 0.639 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.526 12.716 0.987 1.00 0.00 O ATOM 55 CG2 THR A 4 0.690 13.597 0.633 1.00 0.00 C ATOM 0 H THR A 4 -2.065 10.863 -0.162 1.00 0.00 H new ATOM 0 HA THR A 4 0.149 12.403 -1.518 1.00 0.00 H new ATOM 0 HB THR A 4 0.188 11.640 1.368 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.757 12.321 1.853 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.686 14.052 1.624 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.709 13.316 0.367 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.309 14.312 -0.096 1.00 0.00 H new ATOM 63 N LYS A 5 2.010 10.737 -1.031 1.00 0.00 N ATOM 64 CA LYS A 5 2.981 9.607 -1.074 1.00 0.00 C ATOM 65 C LYS A 5 3.890 9.650 0.157 1.00 0.00 C ATOM 66 O LYS A 5 4.149 10.699 0.712 1.00 0.00 O ATOM 67 CB LYS A 5 3.795 9.829 -2.350 1.00 0.00 C ATOM 68 CG LYS A 5 3.000 9.326 -3.557 1.00 0.00 C ATOM 69 CD LYS A 5 3.745 8.160 -4.210 1.00 0.00 C ATOM 70 CE LYS A 5 3.233 7.962 -5.639 1.00 0.00 C ATOM 71 NZ LYS A 5 2.707 6.570 -5.669 1.00 0.00 N ATOM 0 H LYS A 5 2.409 11.659 -1.206 1.00 0.00 H new ATOM 0 HA LYS A 5 2.486 8.636 -1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.024 10.888 -2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.747 9.302 -2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.006 9.006 -3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.863 10.133 -4.277 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.816 8.360 -4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.596 7.249 -3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.454 8.684 -5.883 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.032 8.098 -6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.337 6.359 -6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.473 5.905 -5.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.943 6.473 -4.970 1.00 0.00 H new ATOM 85 N CYS A 6 4.375 8.518 0.588 1.00 0.00 N ATOM 86 CA CYS A 6 5.265 8.496 1.783 1.00 0.00 C ATOM 87 C CYS A 6 6.733 8.460 1.353 1.00 0.00 C ATOM 88 O CYS A 6 7.073 8.810 0.240 1.00 0.00 O ATOM 89 CB CYS A 6 4.892 7.215 2.527 1.00 0.00 C ATOM 90 SG CYS A 6 3.119 7.227 2.896 1.00 0.00 S ATOM 0 H CYS A 6 4.194 7.608 0.165 1.00 0.00 H new ATOM 0 HA CYS A 6 5.142 9.382 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.143 6.344 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.466 7.137 3.450 1.00 0.00 H new ATOM 0 HG CYS A 6 2.461 6.758 1.878 1.00 0.00 H new ATOM 95 N SER A 7 7.607 8.040 2.226 1.00 0.00 N ATOM 96 CA SER A 7 9.053 7.982 1.866 1.00 0.00 C ATOM 97 C SER A 7 9.718 6.781 2.542 1.00 0.00 C ATOM 98 O SER A 7 9.109 5.746 2.731 1.00 0.00 O ATOM 99 CB SER A 7 9.643 9.289 2.393 1.00 0.00 C ATOM 100 OG SER A 7 10.885 9.539 1.746 1.00 0.00 O ATOM 0 H SER A 7 7.383 7.734 3.173 1.00 0.00 H new ATOM 0 HA SER A 7 9.208 7.868 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.953 10.113 2.211 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.788 9.227 3.472 1.00 0.00 H new ATOM 0 HG SER A 7 11.265 10.378 2.081 1.00 0.00 H new ATOM 106 N SER A 8 10.963 6.910 2.910 1.00 0.00 N ATOM 107 CA SER A 8 11.667 5.776 3.574 1.00 0.00 C ATOM 108 C SER A 8 11.283 5.712 5.056 1.00 0.00 C ATOM 109 O SER A 8 10.687 6.625 5.591 1.00 0.00 O ATOM 110 CB SER A 8 13.154 6.087 3.416 1.00 0.00 C ATOM 111 OG SER A 8 13.917 4.986 3.893 1.00 0.00 O ATOM 0 H SER A 8 11.524 7.752 2.780 1.00 0.00 H new ATOM 0 HA SER A 8 11.405 4.812 3.137 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.388 6.280 2.369 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.410 6.989 3.971 1.00 0.00 H new ATOM 0 HG SER A 8 14.872 5.181 3.792 1.00 0.00 H new ATOM 117 N ASP A 9 11.622 4.640 5.723 1.00 0.00 N ATOM 118 CA ASP A 9 11.276 4.521 7.170 1.00 0.00 C ATOM 119 C ASP A 9 9.853 5.028 7.419 1.00 0.00 C ATOM 120 O ASP A 9 9.525 5.481 8.498 1.00 0.00 O ATOM 121 CB ASP A 9 12.295 5.399 7.896 1.00 0.00 C ATOM 122 CG ASP A 9 12.477 4.896 9.328 1.00 0.00 C ATOM 123 OD1 ASP A 9 11.921 3.857 9.646 1.00 0.00 O ATOM 124 OD2 ASP A 9 13.171 5.556 10.084 1.00 0.00 O ATOM 0 H ASP A 9 12.123 3.843 5.329 1.00 0.00 H new ATOM 0 HA ASP A 9 11.308 3.488 7.518 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.249 5.379 7.369 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.957 6.435 7.904 1.00 0.00 H new ATOM 129 N MET A 10 9.006 4.959 6.427 1.00 0.00 N ATOM 130 CA MET A 10 7.606 5.440 6.609 1.00 0.00 C ATOM 131 C MET A 10 6.612 4.340 6.227 1.00 0.00 C ATOM 132 O MET A 10 5.413 4.515 6.316 1.00 0.00 O ATOM 133 CB MET A 10 7.472 6.634 5.663 1.00 0.00 C ATOM 134 CG MET A 10 6.666 7.740 6.346 1.00 0.00 C ATOM 135 SD MET A 10 7.703 9.211 6.539 1.00 0.00 S ATOM 136 CE MET A 10 6.960 9.814 8.074 1.00 0.00 C ATOM 0 H MET A 10 9.222 4.591 5.501 1.00 0.00 H new ATOM 0 HA MET A 10 7.395 5.712 7.643 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.459 7.006 5.388 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.979 6.327 4.741 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.783 7.980 5.754 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.314 7.400 7.320 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.458 10.733 8.382 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.900 10.012 7.912 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.074 9.061 8.854 1.00 0.00 H new ATOM 146 N ASN A 11 7.100 3.205 5.802 1.00 0.00 N ATOM 147 CA ASN A 11 6.180 2.097 5.415 1.00 0.00 C ATOM 148 C ASN A 11 6.738 0.754 5.896 1.00 0.00 C ATOM 149 O ASN A 11 7.678 0.225 5.337 1.00 0.00 O ATOM 150 CB ASN A 11 6.128 2.139 3.888 1.00 0.00 C ATOM 151 CG ASN A 11 7.510 1.813 3.319 1.00 0.00 C ATOM 152 OD1 ASN A 11 8.516 2.231 3.859 1.00 0.00 O ATOM 153 ND2 ASN A 11 7.603 1.079 2.244 1.00 0.00 N ATOM 0 H ASN A 11 8.094 2.998 5.706 1.00 0.00 H new ATOM 0 HA ASN A 11 5.191 2.208 5.859 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.393 1.423 3.519 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.808 3.125 3.552 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.520 0.856 1.857 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.759 0.728 1.791 1.00 0.00 H new ATOM 160 N GLY A 12 6.165 0.198 6.928 1.00 0.00 N ATOM 161 CA GLY A 12 6.661 -1.110 7.442 1.00 0.00 C ATOM 162 C GLY A 12 5.510 -2.116 7.477 1.00 0.00 C ATOM 163 O GLY A 12 5.557 -3.104 8.184 1.00 0.00 O ATOM 0 H GLY A 12 5.375 0.593 7.438 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.463 -1.482 6.805 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.079 -0.985 8.441 1.00 0.00 H new ATOM 167 N TYR A 13 4.474 -1.875 6.720 1.00 0.00 N ATOM 168 CA TYR A 13 3.320 -2.818 6.713 1.00 0.00 C ATOM 169 C TYR A 13 3.243 -3.552 5.372 1.00 0.00 C ATOM 170 O TYR A 13 3.238 -4.767 5.317 1.00 0.00 O ATOM 171 CB TYR A 13 2.088 -1.935 6.910 1.00 0.00 C ATOM 172 CG TYR A 13 0.840 -2.755 6.685 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.372 -3.608 7.692 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.149 -2.661 5.471 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.785 -4.367 7.484 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.009 -3.420 5.263 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.476 -4.273 6.270 1.00 0.00 C ATOM 178 OH TYR A 13 -2.618 -5.022 6.065 1.00 0.00 O ATOM 0 H TYR A 13 4.377 -1.066 6.106 1.00 0.00 H new ATOM 0 HA TYR A 13 3.406 -3.580 7.487 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.084 -1.516 7.916 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.114 -1.095 6.216 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.904 -3.680 8.629 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.509 -2.003 4.694 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.145 -5.026 8.260 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.542 -3.347 4.326 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.624 -5.364 5.147 1.00 0.00 H new ATOM 188 N CYS A 14 3.179 -2.825 4.291 1.00 0.00 N ATOM 189 CA CYS A 14 3.098 -3.482 2.954 1.00 0.00 C ATOM 190 C CYS A 14 4.498 -3.638 2.354 1.00 0.00 C ATOM 191 O CYS A 14 5.224 -2.677 2.190 1.00 0.00 O ATOM 192 CB CYS A 14 2.250 -2.539 2.099 1.00 0.00 C ATOM 193 SG CYS A 14 3.032 -0.907 2.037 1.00 0.00 S ATOM 0 H CYS A 14 3.179 -1.805 4.274 1.00 0.00 H new ATOM 0 HA CYS A 14 2.665 -4.481 3.011 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.144 -2.941 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.246 -2.457 2.516 1.00 0.00 H new ATOM 0 HG CYS A 14 2.137 -0.007 1.754 1.00 0.00 H new ATOM 198 N LEU A 15 4.885 -4.840 2.023 1.00 0.00 N ATOM 199 CA LEU A 15 6.239 -5.049 1.431 1.00 0.00 C ATOM 200 C LEU A 15 6.177 -4.942 -0.095 1.00 0.00 C ATOM 201 O LEU A 15 7.023 -4.333 -0.719 1.00 0.00 O ATOM 202 CB LEU A 15 6.652 -6.468 1.844 1.00 0.00 C ATOM 203 CG LEU A 15 6.496 -6.656 3.358 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.355 -7.838 3.811 1.00 0.00 C ATOM 205 CD2 LEU A 15 6.949 -5.392 4.095 1.00 0.00 C ATOM 0 H LEU A 15 4.325 -5.685 2.136 1.00 0.00 H new ATOM 0 HA LEU A 15 6.950 -4.300 1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.039 -7.199 1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.687 -6.650 1.554 1.00 0.00 H new ATOM 0 HG LEU A 15 5.448 -6.847 3.587 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.247 -7.975 4.887 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.031 -8.742 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.400 -7.640 3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.834 -5.536 5.169 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.996 -5.192 3.866 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.340 -4.546 3.775 1.00 0.00 H new ATOM 217 N HIS A 16 5.186 -5.538 -0.701 1.00 0.00 N ATOM 218 CA HIS A 16 5.074 -5.481 -2.188 1.00 0.00 C ATOM 219 C HIS A 16 3.920 -4.563 -2.597 1.00 0.00 C ATOM 220 O HIS A 16 2.812 -5.007 -2.820 1.00 0.00 O ATOM 221 CB HIS A 16 4.795 -6.924 -2.618 1.00 0.00 C ATOM 222 CG HIS A 16 5.697 -7.855 -1.857 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.461 -8.181 -0.533 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.846 -8.518 -2.209 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.446 -9.003 -0.135 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.319 -9.244 -1.118 1.00 0.00 N ATOM 0 H HIS A 16 4.448 -6.062 -0.231 1.00 0.00 H new ATOM 0 HA HIS A 16 5.974 -5.083 -2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.751 -7.176 -2.429 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.961 -7.034 -3.690 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.312 -8.482 -3.183 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.523 -9.419 0.859 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.151 -9.832 -1.078 1.00 0.00 H new ATOM 234 N GLY A 17 4.173 -3.286 -2.698 1.00 0.00 N ATOM 235 CA GLY A 17 3.088 -2.345 -3.093 1.00 0.00 C ATOM 236 C GLY A 17 3.604 -0.907 -3.016 1.00 0.00 C ATOM 237 O GLY A 17 4.792 -0.668 -2.939 1.00 0.00 O ATOM 0 H GLY A 17 5.081 -2.856 -2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.750 -2.567 -4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.228 -2.469 -2.435 1.00 0.00 H new ATOM 241 N GLN A 18 2.719 0.050 -3.037 1.00 0.00 N ATOM 242 CA GLN A 18 3.158 1.474 -2.966 1.00 0.00 C ATOM 243 C GLN A 18 2.532 2.163 -1.751 1.00 0.00 C ATOM 244 O GLN A 18 1.355 2.025 -1.484 1.00 0.00 O ATOM 245 CB GLN A 18 2.649 2.110 -4.260 1.00 0.00 C ATOM 246 CG GLN A 18 3.639 1.827 -5.392 1.00 0.00 C ATOM 247 CD GLN A 18 2.913 1.908 -6.735 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.101 1.068 -7.592 1.00 0.00 O ATOM 249 NE2 GLN A 18 2.083 2.892 -6.956 1.00 0.00 N ATOM 0 H GLN A 18 1.711 -0.091 -3.100 1.00 0.00 H new ATOM 0 HA GLN A 18 4.239 1.566 -2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.667 1.710 -4.513 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.530 3.185 -4.127 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.456 2.548 -5.364 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.081 0.839 -5.264 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.925 3.597 -6.236 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.593 2.955 -7.848 1.00 0.00 H new ATOM 258 N CYS A 19 3.311 2.907 -1.013 1.00 0.00 N ATOM 259 CA CYS A 19 2.759 3.606 0.183 1.00 0.00 C ATOM 260 C CYS A 19 2.122 4.935 -0.231 1.00 0.00 C ATOM 261 O CYS A 19 2.620 5.631 -1.095 1.00 0.00 O ATOM 262 CB CYS A 19 3.963 3.844 1.094 1.00 0.00 C ATOM 263 SG CYS A 19 3.387 4.262 2.758 1.00 0.00 S ATOM 0 H CYS A 19 4.304 3.061 -1.186 1.00 0.00 H new ATOM 0 HA CYS A 19 1.983 3.025 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.589 2.952 1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.579 4.651 0.697 1.00 0.00 H new ATOM 0 HG CYS A 19 3.217 5.548 2.848 1.00 0.00 H new ATOM 268 N ILE A 20 1.024 5.293 0.375 1.00 0.00 N ATOM 269 CA ILE A 20 0.352 6.575 0.013 1.00 0.00 C ATOM 270 C ILE A 20 -0.539 7.046 1.168 1.00 0.00 C ATOM 271 O ILE A 20 -0.459 6.543 2.271 1.00 0.00 O ATOM 272 CB ILE A 20 -0.492 6.237 -1.216 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.356 5.024 -0.903 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.419 5.923 -2.401 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.103 4.585 -2.163 1.00 0.00 C ATOM 0 H ILE A 20 0.562 4.753 1.106 1.00 0.00 H new ATOM 0 HA ILE A 20 1.061 7.378 -0.187 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.124 7.088 -1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.734 4.208 -0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.067 5.266 -0.113 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.189 5.683 -3.273 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.042 6.790 -2.620 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.054 5.072 -2.156 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.721 3.716 -1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.737 5.400 -2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.384 4.326 -2.940 1.00 0.00 H new ATOM 287 N TYR A 21 -1.386 8.009 0.922 1.00 0.00 N ATOM 288 CA TYR A 21 -2.283 8.514 2.003 1.00 0.00 C ATOM 289 C TYR A 21 -3.650 8.890 1.420 1.00 0.00 C ATOM 290 O TYR A 21 -3.739 9.547 0.402 1.00 0.00 O ATOM 291 CB TYR A 21 -1.567 9.751 2.552 1.00 0.00 C ATOM 292 CG TYR A 21 -2.532 10.585 3.358 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.334 11.539 2.719 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.623 10.408 4.743 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.225 12.317 3.466 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.516 11.185 5.491 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.317 12.140 4.853 1.00 0.00 C ATOM 298 OH TYR A 21 -5.197 12.907 5.590 1.00 0.00 O ATOM 0 H TYR A 21 -1.496 8.469 0.018 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.467 7.771 2.779 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.725 9.449 3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.160 10.341 1.731 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.265 11.674 1.650 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.004 9.672 5.235 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.842 13.054 2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.587 11.048 6.560 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.968 13.145 5.034 1.00 0.00 H new ATOM 308 N LEU A 22 -4.717 8.474 2.052 1.00 0.00 N ATOM 309 CA LEU A 22 -6.074 8.809 1.517 1.00 0.00 C ATOM 310 C LEU A 22 -6.549 10.163 2.056 1.00 0.00 C ATOM 311 O LEU A 22 -6.469 10.434 3.237 1.00 0.00 O ATOM 312 CB LEU A 22 -6.988 7.687 2.012 1.00 0.00 C ATOM 313 CG LEU A 22 -7.293 6.733 0.858 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.239 7.411 -0.134 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.992 6.361 0.144 1.00 0.00 C ATOM 0 H LEU A 22 -4.710 7.921 2.909 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.073 8.887 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.509 7.146 2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.914 8.105 2.407 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.764 5.832 1.251 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.455 6.728 -0.956 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.168 7.675 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.770 8.313 -0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.210 5.680 -0.679 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.520 7.263 -0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.317 5.874 0.848 1.00 0.00 H new ATOM 327 N VAL A 23 -7.046 11.015 1.196 1.00 0.00 N ATOM 328 CA VAL A 23 -7.529 12.348 1.664 1.00 0.00 C ATOM 329 C VAL A 23 -9.015 12.287 2.029 1.00 0.00 C ATOM 330 O VAL A 23 -9.506 13.092 2.797 1.00 0.00 O ATOM 331 CB VAL A 23 -7.296 13.301 0.492 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.373 13.083 -0.574 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.364 14.742 1.004 1.00 0.00 C ATOM 0 H VAL A 23 -7.138 10.846 0.194 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.003 12.677 2.560 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.317 13.110 0.052 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.203 13.764 -1.408 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.328 12.054 -0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.356 13.275 -0.143 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.199 15.431 0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.346 14.927 1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.596 14.895 1.762 1.00 0.00 H new ATOM 343 N ASP A 24 -9.735 11.335 1.502 1.00 0.00 N ATOM 344 CA ASP A 24 -11.184 11.229 1.844 1.00 0.00 C ATOM 345 C ASP A 24 -11.322 10.579 3.222 1.00 0.00 C ATOM 346 O ASP A 24 -12.384 10.551 3.812 1.00 0.00 O ATOM 347 CB ASP A 24 -11.787 10.334 0.761 1.00 0.00 C ATOM 348 CG ASP A 24 -11.008 9.020 0.690 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.616 8.531 1.737 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.817 8.526 -0.408 1.00 0.00 O ATOM 0 H ASP A 24 -9.387 10.629 0.853 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.685 12.196 1.882 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -12.836 10.135 0.981 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.754 10.841 -0.204 1.00 0.00 H new ATOM 355 N MET A 25 -10.237 10.075 3.738 1.00 0.00 N ATOM 356 CA MET A 25 -10.247 9.436 5.078 1.00 0.00 C ATOM 357 C MET A 25 -8.825 9.467 5.632 1.00 0.00 C ATOM 358 O MET A 25 -8.158 8.455 5.701 1.00 0.00 O ATOM 359 CB MET A 25 -10.707 7.997 4.838 1.00 0.00 C ATOM 360 CG MET A 25 -10.856 7.279 6.180 1.00 0.00 C ATOM 361 SD MET A 25 -12.611 6.998 6.522 1.00 0.00 S ATOM 362 CE MET A 25 -12.871 8.443 7.581 1.00 0.00 C ATOM 0 H MET A 25 -9.327 10.080 3.277 1.00 0.00 H new ATOM 0 HA MET A 25 -10.900 9.938 5.792 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.657 7.992 4.303 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.985 7.473 4.211 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.322 6.329 6.158 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.410 7.876 6.976 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.857 8.384 8.041 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.108 8.465 8.360 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.804 9.351 6.981 1.00 0.00 H new ATOM 372 N SER A 26 -8.358 10.639 5.994 1.00 0.00 N ATOM 373 CA SER A 26 -6.966 10.797 6.522 1.00 0.00 C ATOM 374 C SER A 26 -6.494 9.528 7.233 1.00 0.00 C ATOM 375 O SER A 26 -6.671 9.358 8.423 1.00 0.00 O ATOM 376 CB SER A 26 -7.050 11.969 7.497 1.00 0.00 C ATOM 377 OG SER A 26 -8.166 11.785 8.358 1.00 0.00 O ATOM 0 H SER A 26 -8.892 11.506 5.945 1.00 0.00 H new ATOM 0 HA SER A 26 -6.246 10.976 5.723 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.133 12.037 8.082 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.149 12.906 6.949 1.00 0.00 H new ATOM 0 HG SER A 26 -8.127 10.891 8.757 1.00 0.00 H new ATOM 383 N GLN A 27 -5.896 8.634 6.494 1.00 0.00 N ATOM 384 CA GLN A 27 -5.406 7.363 7.090 1.00 0.00 C ATOM 385 C GLN A 27 -4.347 6.743 6.172 1.00 0.00 C ATOM 386 O GLN A 27 -4.381 6.912 4.964 1.00 0.00 O ATOM 387 CB GLN A 27 -6.647 6.469 7.176 1.00 0.00 C ATOM 388 CG GLN A 27 -6.226 5.002 7.277 1.00 0.00 C ATOM 389 CD GLN A 27 -7.009 4.322 8.401 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.223 4.280 8.372 1.00 0.00 O ATOM 391 NE2 GLN A 27 -6.362 3.784 9.398 1.00 0.00 N ATOM 0 H GLN A 27 -5.725 8.733 5.493 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.942 7.501 8.067 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.245 6.745 8.044 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.274 6.617 6.297 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.412 4.494 6.331 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.156 4.932 7.471 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.343 3.819 9.423 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.875 3.328 10.153 1.00 0.00 H new ATOM 400 N ASN A 28 -3.406 6.031 6.729 1.00 0.00 N ATOM 401 CA ASN A 28 -2.347 5.406 5.887 1.00 0.00 C ATOM 402 C ASN A 28 -2.972 4.421 4.895 1.00 0.00 C ATOM 403 O ASN A 28 -3.826 3.631 5.243 1.00 0.00 O ATOM 404 CB ASN A 28 -1.437 4.672 6.873 1.00 0.00 C ATOM 405 CG ASN A 28 -0.540 3.694 6.112 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.024 2.802 5.445 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.757 3.826 6.183 1.00 0.00 N ATOM 0 H ASN A 28 -3.325 5.855 7.730 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.799 6.142 5.299 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.827 5.388 7.423 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.037 4.135 7.607 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.364 3.180 5.678 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.163 4.575 6.743 1.00 0.00 H new ATOM 414 N TYR A 29 -2.550 4.467 3.663 1.00 0.00 N ATOM 415 CA TYR A 29 -3.114 3.539 2.641 1.00 0.00 C ATOM 416 C TYR A 29 -1.977 2.834 1.900 1.00 0.00 C ATOM 417 O TYR A 29 -1.080 3.468 1.378 1.00 0.00 O ATOM 418 CB TYR A 29 -3.902 4.438 1.695 1.00 0.00 C ATOM 419 CG TYR A 29 -4.553 3.608 0.614 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.772 2.987 -0.369 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.945 3.463 0.593 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.383 2.223 -1.370 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.556 2.701 -0.408 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.775 2.080 -1.391 1.00 0.00 C ATOM 425 OH TYR A 29 -6.378 1.327 -2.377 1.00 0.00 O ATOM 0 H TYR A 29 -1.837 5.109 3.317 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.741 2.761 3.076 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.662 4.987 2.251 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.239 5.178 1.247 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.698 3.098 -0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.548 3.940 1.351 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.780 1.743 -2.127 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.630 2.591 -0.423 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.349 1.331 -2.244 1.00 0.00 H new ATOM 435 N CYS A 30 -1.995 1.532 1.857 1.00 0.00 N ATOM 436 CA CYS A 30 -0.903 0.802 1.155 1.00 0.00 C ATOM 437 C CYS A 30 -1.474 -0.109 0.065 1.00 0.00 C ATOM 438 O CYS A 30 -2.145 -1.083 0.344 1.00 0.00 O ATOM 439 CB CYS A 30 -0.223 -0.026 2.246 1.00 0.00 C ATOM 440 SG CYS A 30 0.999 0.996 3.105 1.00 0.00 S ATOM 0 H CYS A 30 -2.715 0.943 2.276 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.209 1.480 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.966 -0.395 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.261 -0.899 1.807 1.00 0.00 H new ATOM 0 HG CYS A 30 2.147 0.386 3.111 1.00 0.00 H new ATOM 445 N ARG A 31 -1.205 0.196 -1.176 1.00 0.00 N ATOM 446 CA ARG A 31 -1.725 -0.659 -2.283 1.00 0.00 C ATOM 447 C ARG A 31 -0.846 -1.903 -2.430 1.00 0.00 C ATOM 448 O ARG A 31 0.296 -1.822 -2.835 1.00 0.00 O ATOM 449 CB ARG A 31 -1.646 0.213 -3.544 1.00 0.00 C ATOM 450 CG ARG A 31 -1.670 -0.673 -4.796 1.00 0.00 C ATOM 451 CD ARG A 31 -2.947 -1.516 -4.810 1.00 0.00 C ATOM 452 NE ARG A 31 -4.004 -0.599 -5.319 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.036 -0.278 -6.584 1.00 0.00 C ATOM 454 NH1 ARG A 31 -3.748 -1.170 -7.492 1.00 0.00 N ATOM 455 NH2 ARG A 31 -4.354 0.936 -6.941 1.00 0.00 N ATOM 0 H ARG A 31 -0.649 0.998 -1.471 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.743 -1.002 -2.099 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.483 0.911 -3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.734 0.809 -3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.622 -0.054 -5.692 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.795 -1.322 -4.810 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.837 -2.389 -5.454 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.189 -1.884 -3.813 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.703 -0.222 -4.679 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.498 -2.119 -7.214 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.773 -0.918 -8.480 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.578 1.634 -6.232 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.379 1.187 -7.929 1.00 0.00 H new ATOM 469 N CYS A 32 -1.368 -3.053 -2.105 1.00 0.00 N ATOM 470 CA CYS A 32 -0.552 -4.298 -2.227 1.00 0.00 C ATOM 471 C CYS A 32 -0.515 -4.759 -3.684 1.00 0.00 C ATOM 472 O CYS A 32 -1.260 -4.280 -4.516 1.00 0.00 O ATOM 473 CB CYS A 32 -1.253 -5.343 -1.352 1.00 0.00 C ATOM 474 SG CYS A 32 -1.001 -4.934 0.393 1.00 0.00 S ATOM 0 H CYS A 32 -2.319 -3.187 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 32 0.479 -4.140 -1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.318 -5.369 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.857 -6.336 -1.565 1.00 0.00 H new ATOM 0 HG CYS A 32 0.257 -5.068 0.693 1.00 0.00 H new ATOM 479 N GLU A 33 0.348 -5.683 -4.000 1.00 0.00 N ATOM 480 CA GLU A 33 0.435 -6.168 -5.404 1.00 0.00 C ATOM 481 C GLU A 33 -0.679 -7.174 -5.685 1.00 0.00 C ATOM 482 O GLU A 33 -0.644 -8.307 -5.242 1.00 0.00 O ATOM 483 CB GLU A 33 1.804 -6.834 -5.510 1.00 0.00 C ATOM 484 CG GLU A 33 1.846 -7.736 -6.745 1.00 0.00 C ATOM 485 CD GLU A 33 3.280 -8.220 -6.975 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.193 -7.483 -6.645 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.438 -9.320 -7.478 1.00 0.00 O ATOM 0 H GLU A 33 0.996 -6.123 -3.347 1.00 0.00 H new ATOM 0 HA GLU A 33 0.321 -5.361 -6.128 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.584 -6.075 -5.576 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.004 -7.420 -4.613 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.181 -8.588 -6.609 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.490 -7.191 -7.619 1.00 0.00 H new ATOM 494 N VAL A 34 -1.666 -6.767 -6.427 1.00 0.00 N ATOM 495 CA VAL A 34 -2.782 -7.685 -6.754 1.00 0.00 C ATOM 496 C VAL A 34 -2.223 -9.032 -7.212 1.00 0.00 C ATOM 497 O VAL A 34 -1.690 -9.161 -8.296 1.00 0.00 O ATOM 498 CB VAL A 34 -3.532 -6.985 -7.885 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.338 -5.817 -7.316 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.536 -6.458 -8.922 1.00 0.00 C ATOM 0 H VAL A 34 -1.746 -5.830 -6.823 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.433 -7.889 -5.904 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.205 -7.697 -8.362 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.873 -5.317 -8.123 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.053 -6.191 -6.583 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.663 -5.109 -6.835 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.077 -5.960 -9.726 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.858 -5.749 -8.447 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.963 -7.290 -9.332 1.00 0.00 H new ATOM 510 N GLY A 35 -2.332 -10.034 -6.384 1.00 0.00 N ATOM 511 CA GLY A 35 -1.797 -11.374 -6.757 1.00 0.00 C ATOM 512 C GLY A 35 -1.226 -12.055 -5.512 1.00 0.00 C ATOM 513 O GLY A 35 -0.910 -13.229 -5.524 1.00 0.00 O ATOM 0 H GLY A 35 -2.769 -9.983 -5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.588 -11.986 -7.190 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.022 -11.270 -7.517 1.00 0.00 H new ATOM 517 N TYR A 36 -1.091 -11.328 -4.433 1.00 0.00 N ATOM 518 CA TYR A 36 -0.543 -11.936 -3.187 1.00 0.00 C ATOM 519 C TYR A 36 -1.634 -12.749 -2.487 1.00 0.00 C ATOM 520 O TYR A 36 -2.755 -12.809 -2.950 1.00 0.00 O ATOM 521 CB TYR A 36 -0.117 -10.747 -2.326 1.00 0.00 C ATOM 522 CG TYR A 36 1.385 -10.730 -2.213 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.011 -11.493 -1.226 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.150 -9.960 -3.099 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.405 -11.489 -1.120 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.545 -9.955 -2.992 1.00 0.00 C ATOM 527 CZ TYR A 36 4.173 -10.721 -2.003 1.00 0.00 C ATOM 528 OH TYR A 36 5.549 -10.718 -1.898 1.00 0.00 O ATOM 0 H TYR A 36 -1.337 -10.341 -4.362 1.00 0.00 H new ATOM 0 HA TYR A 36 0.288 -12.614 -3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.471 -9.816 -2.770 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.567 -10.820 -1.336 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.419 -12.086 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.664 -9.372 -3.863 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.890 -12.079 -0.356 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.137 -9.360 -3.672 1.00 0.00 H new ATOM 0 HH TYR A 36 5.942 -11.045 -2.734 1.00 0.00 H new ATOM 538 N THR A 37 -1.332 -13.377 -1.380 1.00 0.00 N ATOM 539 CA THR A 37 -2.401 -14.174 -0.694 1.00 0.00 C ATOM 540 C THR A 37 -2.876 -13.459 0.572 1.00 0.00 C ATOM 541 O THR A 37 -4.058 -13.372 0.837 1.00 0.00 O ATOM 542 CB THR A 37 -1.804 -15.550 -0.345 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.233 -15.924 0.956 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.273 -15.517 -0.381 1.00 0.00 C ATOM 0 H THR A 37 -0.418 -13.376 -0.928 1.00 0.00 H new ATOM 0 HA THR A 37 -3.266 -14.289 -1.347 1.00 0.00 H new ATOM 0 HB THR A 37 -2.148 -16.273 -1.084 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.745 -15.400 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.118 -16.503 -0.130 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.062 -15.237 -1.380 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.092 -14.787 0.342 1.00 0.00 H new ATOM 552 N GLY A 38 -1.973 -12.940 1.354 1.00 0.00 N ATOM 553 CA GLY A 38 -2.394 -12.229 2.591 1.00 0.00 C ATOM 554 C GLY A 38 -2.855 -10.818 2.227 1.00 0.00 C ATOM 555 O GLY A 38 -2.490 -10.284 1.197 1.00 0.00 O ATOM 0 H GLY A 38 -0.967 -12.977 1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.201 -12.773 3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.566 -12.183 3.298 1.00 0.00 H new ATOM 559 N VAL A 39 -3.650 -10.204 3.060 1.00 0.00 N ATOM 560 CA VAL A 39 -4.125 -8.823 2.755 1.00 0.00 C ATOM 561 C VAL A 39 -3.086 -7.804 3.228 1.00 0.00 C ATOM 562 O VAL A 39 -3.409 -6.808 3.845 1.00 0.00 O ATOM 563 CB VAL A 39 -5.426 -8.667 3.540 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.111 -8.539 5.032 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.160 -7.410 3.066 1.00 0.00 C ATOM 0 H VAL A 39 -3.991 -10.597 3.937 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.276 -8.659 1.688 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.056 -9.541 3.375 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.040 -8.428 5.592 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.588 -9.433 5.371 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.481 -7.665 5.197 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.089 -7.298 3.626 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.529 -6.536 3.231 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.385 -7.499 2.003 1.00 0.00 H new ATOM 575 N ARG A 40 -1.837 -8.056 2.950 1.00 0.00 N ATOM 576 CA ARG A 40 -0.766 -7.121 3.386 1.00 0.00 C ATOM 577 C ARG A 40 0.499 -7.355 2.549 1.00 0.00 C ATOM 578 O ARG A 40 1.603 -7.097 2.984 1.00 0.00 O ATOM 579 CB ARG A 40 -0.542 -7.464 4.857 1.00 0.00 C ATOM 580 CG ARG A 40 0.695 -6.726 5.383 1.00 0.00 C ATOM 581 CD ARG A 40 1.809 -7.714 5.770 1.00 0.00 C ATOM 582 NE ARG A 40 1.580 -8.961 4.982 1.00 0.00 N ATOM 583 CZ ARG A 40 1.524 -10.112 5.594 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.279 -10.338 6.634 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.711 -11.040 5.164 1.00 0.00 N ATOM 0 H ARG A 40 -1.512 -8.875 2.436 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.028 -6.071 3.256 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.419 -7.185 5.442 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.411 -8.540 4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.063 -6.039 4.621 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.422 -6.124 6.250 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.790 -7.294 5.550 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.784 -7.924 6.839 1.00 0.00 H new ATOM 0 HE ARG A 40 1.468 -8.913 3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.914 -9.614 6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.234 -11.238 7.111 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.121 -10.864 4.351 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.666 -11.940 5.642 1.00 0.00 H new ATOM 599 N CYS A 41 0.331 -7.837 1.340 1.00 0.00 N ATOM 600 CA CYS A 41 1.498 -8.098 0.438 1.00 0.00 C ATOM 601 C CYS A 41 2.738 -8.489 1.244 1.00 0.00 C ATOM 602 O CYS A 41 3.490 -7.648 1.695 1.00 0.00 O ATOM 603 CB CYS A 41 1.739 -6.793 -0.327 1.00 0.00 C ATOM 604 SG CYS A 41 1.917 -5.415 0.832 1.00 0.00 S ATOM 0 H CYS A 41 -0.577 -8.063 0.935 1.00 0.00 H new ATOM 0 HA CYS A 41 1.295 -8.927 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.637 -6.882 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.908 -6.602 -1.006 1.00 0.00 H new ATOM 0 HG CYS A 41 2.113 -5.879 2.031 1.00 0.00 H new ATOM 609 N GLU A 42 2.952 -9.760 1.426 1.00 0.00 N ATOM 610 CA GLU A 42 4.141 -10.214 2.200 1.00 0.00 C ATOM 611 C GLU A 42 4.466 -11.666 1.856 1.00 0.00 C ATOM 612 O GLU A 42 5.614 -12.032 1.692 1.00 0.00 O ATOM 613 CB GLU A 42 3.733 -10.092 3.664 1.00 0.00 C ATOM 614 CG GLU A 42 4.903 -10.503 4.559 1.00 0.00 C ATOM 615 CD GLU A 42 4.896 -12.021 4.744 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.827 -12.564 4.972 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.957 -12.615 4.655 1.00 0.00 O ATOM 0 H GLU A 42 2.354 -10.507 1.072 1.00 0.00 H new ATOM 0 HA GLU A 42 5.030 -9.624 1.976 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.436 -9.067 3.885 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.869 -10.725 3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.845 -10.185 4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.826 -10.008 5.527 1.00 0.00 H new ATOM 624 N HIS A 43 3.469 -12.502 1.740 1.00 0.00 N ATOM 625 CA HIS A 43 3.743 -13.925 1.402 1.00 0.00 C ATOM 626 C HIS A 43 3.048 -14.314 0.086 1.00 0.00 C ATOM 627 O HIS A 43 1.869 -14.064 -0.128 1.00 0.00 O ATOM 628 CB HIS A 43 3.254 -14.729 2.620 1.00 0.00 C ATOM 629 CG HIS A 43 1.908 -15.363 2.389 1.00 0.00 C ATOM 630 ND1 HIS A 43 1.541 -16.549 1.803 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.738 -14.799 2.870 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 0.166 -16.725 1.926 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.269 -15.642 2.576 1.00 0.00 N flip ATOM 0 H HIS A 43 2.485 -12.262 1.864 1.00 0.00 H new ATOM 0 HA HIS A 43 4.799 -14.126 1.222 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.982 -15.505 2.855 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.198 -14.071 3.487 1.00 0.00 H new ATOM 0 HD1 HIS A 43 2.179 -17.202 1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.650 -13.855 3.387 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -0.423 -17.558 1.572 1.00 0.00 H new ATOM 641 N PHE A 44 3.803 -14.898 -0.805 1.00 0.00 N ATOM 642 CA PHE A 44 3.260 -15.301 -2.133 1.00 0.00 C ATOM 643 C PHE A 44 2.679 -16.715 -2.065 1.00 0.00 C ATOM 644 O PHE A 44 3.340 -17.651 -1.663 1.00 0.00 O ATOM 645 CB PHE A 44 4.481 -15.254 -3.055 1.00 0.00 C ATOM 646 CG PHE A 44 4.069 -15.471 -4.492 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.138 -14.616 -5.095 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.631 -16.522 -5.226 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.769 -14.815 -6.431 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.260 -16.721 -6.562 1.00 0.00 C ATOM 651 CZ PHE A 44 3.330 -15.866 -7.165 1.00 0.00 C ATOM 0 H PHE A 44 4.790 -15.116 -0.666 1.00 0.00 H new ATOM 0 HA PHE A 44 2.451 -14.657 -2.478 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.982 -14.291 -2.956 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.198 -16.019 -2.757 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.705 -13.804 -4.530 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.351 -17.180 -4.762 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.050 -14.156 -6.896 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.691 -17.534 -7.127 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.046 -16.017 -8.196 1.00 0.00 H new ATOM 661 N PHE A 45 1.443 -16.872 -2.447 1.00 0.00 N ATOM 662 CA PHE A 45 0.806 -18.218 -2.399 1.00 0.00 C ATOM 663 C PHE A 45 0.849 -18.882 -3.784 1.00 0.00 C ATOM 664 O PHE A 45 0.574 -20.057 -3.925 1.00 0.00 O ATOM 665 CB PHE A 45 -0.630 -17.931 -1.946 1.00 0.00 C ATOM 666 CG PHE A 45 -1.617 -18.837 -2.651 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.752 -20.171 -2.252 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.394 -18.338 -3.703 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.664 -21.008 -2.904 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.306 -19.175 -4.356 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.443 -20.510 -3.957 1.00 0.00 C ATOM 0 H PHE A 45 0.843 -16.123 -2.792 1.00 0.00 H new ATOM 0 HA PHE A 45 1.313 -18.911 -1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.709 -18.071 -0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.878 -16.889 -2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.152 -20.555 -1.440 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.290 -17.308 -4.010 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.768 -22.038 -2.596 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.905 -18.791 -5.169 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.148 -21.155 -4.460 1.00 0.00 H new ATOM 681 N LEU A 46 1.184 -18.142 -4.805 1.00 0.00 N ATOM 682 CA LEU A 46 1.234 -18.738 -6.170 1.00 0.00 C ATOM 683 C LEU A 46 2.682 -19.043 -6.562 1.00 0.00 C ATOM 684 O LEU A 46 3.511 -19.126 -5.672 1.00 0.00 O ATOM 685 CB LEU A 46 0.641 -17.670 -7.088 1.00 0.00 C ATOM 686 CG LEU A 46 -0.832 -17.453 -6.736 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.198 -15.986 -6.957 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.703 -18.336 -7.632 1.00 0.00 C ATOM 689 OXT LEU A 46 2.936 -19.188 -7.747 1.00 0.00 O ATOM 0 H LEU A 46 1.425 -17.152 -4.753 1.00 0.00 H new ATOM 0 HA LEU A 46 0.686 -19.678 -6.232 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.193 -16.736 -6.980 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.735 -17.978 -8.129 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.000 -17.715 -5.691 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.247 -15.831 -6.706 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.576 -15.356 -6.321 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.032 -15.723 -8.002 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.753 -18.183 -7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.535 -18.072 -8.676 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.442 -19.383 -7.476 1.00 0.00 H new