USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 336 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 7:sc= 0.448 USER MOD Set 1.2: A 43 HIS : no HE2:sc= -12.1! C(o=-12!,f=-12!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -7.86! C(o=-9.6!,f=-13!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -1.78 USER MOD Set 3.1: A 32 CYS SG : rot -124:sc= -1.16! USER MOD Set 3.2: A 41 CYS SG : rot -121:sc= -5.8! USER MOD Set 4.1: A 6 CYS SG : rot 143:sc= -4.93! USER MOD Set 4.2: A 14 CYS SG : rot -33:sc= -4.77! USER MOD Set 4.3: A 19 CYS SG : rot -104:sc= 0.474! USER MOD Set 4.4: A 28 ASN : amide:sc= -0.0757 K(o=-11,f=-11) USER MOD Set 4.5: A 30 CYS SG : rot -123:sc= -1.61! USER MOD Single : A 1 VAL N :NH3+ -152:sc= -0.201 (180deg=-1.45!) USER MOD Single : A 2 SER OG : rot 22:sc= 1.14 USER MOD Single : A 4 THR OG1 : rot 2:sc= 0.22 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -1.2! 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= -2.81! C(o=-2.8!,f=-5.7!) USER MOD Single : A 13 TYR OH : rot -121:sc= 0.244 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.85 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 48:sc= 0.59 USER MOD Single : A 27 GLN : amide:sc= -3.36! C(o=-3.4!,f=-4.1!) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0303 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.262 16.739 3.140 1.00 0.00 N ATOM 2 CA VAL A 1 -5.657 17.634 2.013 1.00 0.00 C ATOM 3 C VAL A 1 -5.884 16.812 0.742 1.00 0.00 C ATOM 4 O VAL A 1 -6.825 17.036 0.007 1.00 0.00 O ATOM 5 CB VAL A 1 -4.475 18.587 1.832 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.807 19.612 0.747 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.201 19.314 3.150 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.560 17.163 4.041 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.721 15.813 3.025 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.229 16.616 3.140 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.585 18.170 2.215 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.593 18.019 1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.964 20.291 0.618 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -5.004 19.096 -0.193 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.689 20.180 1.041 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -3.359 19.994 3.022 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.084 19.882 3.443 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.965 18.585 3.925 1.00 0.00 H new ATOM 19 N SER A 2 -5.028 15.863 0.478 1.00 0.00 N ATOM 20 CA SER A 2 -5.192 15.026 -0.743 1.00 0.00 C ATOM 21 C SER A 2 -4.405 13.721 -0.590 1.00 0.00 C ATOM 22 O SER A 2 -3.682 13.530 0.367 1.00 0.00 O ATOM 23 CB SER A 2 -4.617 15.866 -1.880 1.00 0.00 C ATOM 24 OG SER A 2 -5.627 16.732 -2.382 1.00 0.00 O ATOM 0 H SER A 2 -4.221 15.631 1.057 1.00 0.00 H new ATOM 0 HA SER A 2 -6.232 14.755 -0.925 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.767 16.448 -1.524 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.249 15.218 -2.676 1.00 0.00 H new ATOM 0 HG SER A 2 -6.322 16.854 -1.701 1.00 0.00 H new ATOM 30 N ILE A 3 -4.534 12.826 -1.529 1.00 0.00 N ATOM 31 CA ILE A 3 -3.785 11.539 -1.439 1.00 0.00 C ATOM 32 C ILE A 3 -2.335 11.750 -1.886 1.00 0.00 C ATOM 33 O ILE A 3 -2.054 12.579 -2.729 1.00 0.00 O ATOM 34 CB ILE A 3 -4.498 10.584 -2.393 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.657 9.315 -2.546 1.00 0.00 C ATOM 36 CG2 ILE A 3 -4.664 11.250 -3.761 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.573 8.124 -2.831 1.00 0.00 C ATOM 0 H ILE A 3 -5.125 12.928 -2.354 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.761 11.149 -0.422 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.481 10.334 -1.994 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.940 9.438 -3.358 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.082 9.136 -1.637 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.173 10.566 -4.439 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.254 12.160 -3.653 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.683 11.499 -4.166 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.972 7.221 -2.940 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.273 7.997 -2.005 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.128 8.304 -3.752 1.00 0.00 H new ATOM 49 N THR A 4 -1.414 11.012 -1.333 1.00 0.00 N ATOM 50 CA THR A 4 0.011 11.186 -1.738 1.00 0.00 C ATOM 51 C THR A 4 0.835 9.951 -1.367 1.00 0.00 C ATOM 52 O THR A 4 0.337 8.843 -1.334 1.00 0.00 O ATOM 53 CB THR A 4 0.494 12.413 -0.962 1.00 0.00 C ATOM 54 OG1 THR A 4 1.676 12.920 -1.563 1.00 0.00 O ATOM 55 CG2 THR A 4 0.779 12.032 0.494 1.00 0.00 C ATOM 0 H THR A 4 -1.583 10.300 -0.623 1.00 0.00 H new ATOM 0 HA THR A 4 0.118 11.314 -2.815 1.00 0.00 H new ATOM 0 HB THR A 4 -0.282 13.178 -0.984 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.895 12.386 -2.355 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.122 12.911 1.040 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.132 11.651 0.956 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.550 11.262 0.524 1.00 0.00 H new ATOM 63 N LYS A 5 2.096 10.138 -1.092 1.00 0.00 N ATOM 64 CA LYS A 5 2.964 8.981 -0.726 1.00 0.00 C ATOM 65 C LYS A 5 3.493 9.145 0.702 1.00 0.00 C ATOM 66 O LYS A 5 3.271 10.151 1.345 1.00 0.00 O ATOM 67 CB LYS A 5 4.114 9.019 -1.733 1.00 0.00 C ATOM 68 CG LYS A 5 3.551 8.944 -3.154 1.00 0.00 C ATOM 69 CD LYS A 5 4.561 9.537 -4.138 1.00 0.00 C ATOM 70 CE LYS A 5 5.643 8.499 -4.446 1.00 0.00 C ATOM 71 NZ LYS A 5 6.684 9.244 -5.206 1.00 0.00 N ATOM 0 H LYS A 5 2.565 11.044 -1.105 1.00 0.00 H new ATOM 0 HA LYS A 5 2.426 8.034 -0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.692 9.935 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.794 8.186 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.337 7.908 -3.417 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.609 9.489 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.057 9.836 -5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.013 10.434 -3.715 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.052 8.072 -3.531 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.242 7.672 -5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.461 8.599 -5.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.267 9.634 -6.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.052 10.021 -4.620 1.00 0.00 H new ATOM 85 N CYS A 6 4.188 8.160 1.203 1.00 0.00 N ATOM 86 CA CYS A 6 4.727 8.256 2.589 1.00 0.00 C ATOM 87 C CYS A 6 6.258 8.315 2.560 1.00 0.00 C ATOM 88 O CYS A 6 6.892 8.597 3.553 1.00 0.00 O ATOM 89 CB CYS A 6 4.252 6.978 3.285 1.00 0.00 C ATOM 90 SG CYS A 6 2.496 6.708 2.935 1.00 0.00 S ATOM 0 H CYS A 6 4.406 7.293 0.712 1.00 0.00 H new ATOM 0 HA CYS A 6 4.386 9.154 3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.837 6.126 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.410 7.058 4.360 1.00 0.00 H new ATOM 0 HG CYS A 6 2.275 5.436 2.782 1.00 0.00 H new ATOM 95 N SER A 7 6.847 8.051 1.420 1.00 0.00 N ATOM 96 CA SER A 7 8.342 8.082 1.286 1.00 0.00 C ATOM 97 C SER A 7 8.961 6.790 1.833 1.00 0.00 C ATOM 98 O SER A 7 8.265 5.865 2.203 1.00 0.00 O ATOM 99 CB SER A 7 8.818 9.295 2.090 1.00 0.00 C ATOM 100 OG SER A 7 7.848 10.329 2.000 1.00 0.00 O ATOM 0 H SER A 7 6.350 7.811 0.562 1.00 0.00 H new ATOM 0 HA SER A 7 8.645 8.158 0.242 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.973 9.016 3.132 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.777 9.646 1.707 1.00 0.00 H new ATOM 0 HG SER A 7 8.150 11.106 2.515 1.00 0.00 H new ATOM 106 N SER A 8 10.266 6.715 1.869 1.00 0.00 N ATOM 107 CA SER A 8 10.938 5.476 2.372 1.00 0.00 C ATOM 108 C SER A 8 10.939 5.424 3.905 1.00 0.00 C ATOM 109 O SER A 8 10.755 4.376 4.493 1.00 0.00 O ATOM 110 CB SER A 8 12.367 5.562 1.840 1.00 0.00 C ATOM 111 OG SER A 8 13.272 5.140 2.853 1.00 0.00 O ATOM 0 H SER A 8 10.898 7.459 1.572 1.00 0.00 H new ATOM 0 HA SER A 8 10.422 4.576 2.038 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.476 4.935 0.955 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.593 6.584 1.537 1.00 0.00 H new ATOM 0 HG SER A 8 14.190 5.192 2.514 1.00 0.00 H new ATOM 117 N ASP A 9 11.147 6.535 4.561 1.00 0.00 N ATOM 118 CA ASP A 9 11.152 6.524 6.054 1.00 0.00 C ATOM 119 C ASP A 9 9.718 6.641 6.575 1.00 0.00 C ATOM 120 O ASP A 9 9.429 7.420 7.462 1.00 0.00 O ATOM 121 CB ASP A 9 11.973 7.750 6.457 1.00 0.00 C ATOM 122 CG ASP A 9 11.183 9.021 6.140 1.00 0.00 C ATOM 123 OD1 ASP A 9 10.883 9.233 4.976 1.00 0.00 O ATOM 124 OD2 ASP A 9 10.892 9.760 7.065 1.00 0.00 O ATOM 0 H ASP A 9 11.313 7.445 4.131 1.00 0.00 H new ATOM 0 HA ASP A 9 11.571 5.605 6.465 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.207 7.710 7.521 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.923 7.757 5.922 1.00 0.00 H new ATOM 129 N MET A 10 8.816 5.881 6.016 1.00 0.00 N ATOM 130 CA MET A 10 7.397 5.949 6.455 1.00 0.00 C ATOM 131 C MET A 10 6.693 4.624 6.144 1.00 0.00 C ATOM 132 O MET A 10 5.490 4.567 5.995 1.00 0.00 O ATOM 133 CB MET A 10 6.810 7.080 5.616 1.00 0.00 C ATOM 134 CG MET A 10 5.823 7.905 6.446 1.00 0.00 C ATOM 135 SD MET A 10 4.682 6.807 7.322 1.00 0.00 S ATOM 136 CE MET A 10 4.593 7.754 8.863 1.00 0.00 C ATOM 0 H MET A 10 9.005 5.212 5.269 1.00 0.00 H new ATOM 0 HA MET A 10 7.285 6.122 7.525 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.611 7.722 5.248 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.305 6.668 4.742 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.365 8.525 7.160 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.265 8.580 5.797 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.929 7.248 9.563 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.589 7.833 9.300 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.208 8.752 8.655 1.00 0.00 H new ATOM 146 N ASN A 11 7.437 3.556 6.040 1.00 0.00 N ATOM 147 CA ASN A 11 6.810 2.240 5.737 1.00 0.00 C ATOM 148 C ASN A 11 7.074 1.261 6.882 1.00 0.00 C ATOM 149 O ASN A 11 7.349 1.658 7.997 1.00 0.00 O ATOM 150 CB ASN A 11 7.489 1.769 4.449 1.00 0.00 C ATOM 151 CG ASN A 11 9.004 1.924 4.584 1.00 0.00 C ATOM 152 OD1 ASN A 11 9.564 1.658 5.628 1.00 0.00 O ATOM 153 ND2 ASN A 11 9.697 2.349 3.562 1.00 0.00 N ATOM 0 H ASN A 11 8.451 3.539 6.152 1.00 0.00 H new ATOM 0 HA ASN A 11 5.728 2.307 5.622 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.236 0.727 4.252 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.127 2.351 3.601 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.708 2.457 3.641 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.227 2.573 2.685 1.00 0.00 H new ATOM 160 N GLY A 12 6.992 -0.013 6.621 1.00 0.00 N ATOM 161 CA GLY A 12 7.238 -1.006 7.702 1.00 0.00 C ATOM 162 C GLY A 12 5.988 -1.869 7.889 1.00 0.00 C ATOM 163 O GLY A 12 5.555 -2.124 8.994 1.00 0.00 O ATOM 0 H GLY A 12 6.766 -0.409 5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.092 -1.633 7.448 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.484 -0.494 8.633 1.00 0.00 H new ATOM 167 N TYR A 13 5.403 -2.314 6.810 1.00 0.00 N ATOM 168 CA TYR A 13 4.176 -3.155 6.915 1.00 0.00 C ATOM 169 C TYR A 13 3.975 -3.948 5.627 1.00 0.00 C ATOM 170 O TYR A 13 3.668 -5.124 5.646 1.00 0.00 O ATOM 171 CB TYR A 13 3.035 -2.156 7.100 1.00 0.00 C ATOM 172 CG TYR A 13 1.711 -2.869 6.985 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.435 -3.956 7.819 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.760 -2.443 6.048 1.00 0.00 C ATOM 175 CE1 TYR A 13 0.209 -4.621 7.718 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.468 -3.108 5.948 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.744 -4.197 6.783 1.00 0.00 C ATOM 178 OH TYR A 13 -1.953 -4.853 6.686 1.00 0.00 O ATOM 0 H TYR A 13 5.722 -2.131 5.859 1.00 0.00 H new ATOM 0 HA TYR A 13 4.233 -3.874 7.732 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.116 -1.674 8.074 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.102 -1.370 6.348 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.169 -4.282 8.541 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.974 -1.603 5.404 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.003 -5.462 8.361 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.202 -2.781 5.227 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.061 -5.207 5.779 1.00 0.00 H new ATOM 188 N CYS A 14 4.141 -3.306 4.509 1.00 0.00 N ATOM 189 CA CYS A 14 3.954 -4.007 3.206 1.00 0.00 C ATOM 190 C CYS A 14 5.313 -4.260 2.550 1.00 0.00 C ATOM 191 O CYS A 14 6.136 -3.374 2.441 1.00 0.00 O ATOM 192 CB CYS A 14 3.107 -3.084 2.308 1.00 0.00 C ATOM 193 SG CYS A 14 2.380 -1.701 3.236 1.00 0.00 S ATOM 0 H CYS A 14 4.399 -2.322 4.438 1.00 0.00 H new ATOM 0 HA CYS A 14 3.461 -4.968 3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.729 -2.692 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.311 -3.664 1.842 1.00 0.00 H new ATOM 0 HG CYS A 14 2.117 -2.084 4.450 1.00 0.00 H new ATOM 198 N LEU A 15 5.548 -5.462 2.105 1.00 0.00 N ATOM 199 CA LEU A 15 6.851 -5.773 1.448 1.00 0.00 C ATOM 200 C LEU A 15 6.757 -5.540 -0.065 1.00 0.00 C ATOM 201 O LEU A 15 7.656 -5.000 -0.676 1.00 0.00 O ATOM 202 CB LEU A 15 7.109 -7.253 1.744 1.00 0.00 C ATOM 203 CG LEU A 15 7.042 -7.512 3.250 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.700 -8.857 3.562 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.781 -6.400 4.003 1.00 0.00 C ATOM 0 H LEU A 15 4.896 -6.244 2.167 1.00 0.00 H new ATOM 0 HA LEU A 15 7.655 -5.137 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.371 -7.868 1.229 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.088 -7.542 1.361 1.00 0.00 H new ATOM 0 HG LEU A 15 5.999 -7.529 3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.654 -9.044 4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.174 -9.651 3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.742 -8.835 3.242 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.730 -6.590 5.075 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.824 -6.378 3.688 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.315 -5.440 3.782 1.00 0.00 H new ATOM 217 N HIS A 16 5.676 -5.954 -0.675 1.00 0.00 N ATOM 218 CA HIS A 16 5.529 -5.765 -2.149 1.00 0.00 C ATOM 219 C HIS A 16 4.397 -4.778 -2.446 1.00 0.00 C ATOM 220 O HIS A 16 3.299 -5.164 -2.792 1.00 0.00 O ATOM 221 CB HIS A 16 5.180 -7.154 -2.699 1.00 0.00 C ATOM 222 CG HIS A 16 6.009 -8.200 -2.003 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.752 -8.587 -0.700 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.093 -8.936 -2.408 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.663 -9.515 -0.364 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.507 -9.769 -1.370 1.00 0.00 N ATOM 0 H HIS A 16 4.890 -6.414 -0.216 1.00 0.00 H new ATOM 0 HA HIS A 16 6.434 -5.361 -2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.120 -7.358 -2.550 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.363 -7.187 -3.773 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.555 -8.879 -3.382 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.708 -9.997 0.601 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.285 -10.429 -1.376 1.00 0.00 H new ATOM 234 N GLY A 17 4.655 -3.505 -2.315 1.00 0.00 N ATOM 235 CA GLY A 17 3.591 -2.499 -2.592 1.00 0.00 C ATOM 236 C GLY A 17 4.132 -1.093 -2.332 1.00 0.00 C ATOM 237 O GLY A 17 5.322 -0.891 -2.189 1.00 0.00 O ATOM 0 H GLY A 17 5.555 -3.119 -2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.256 -2.585 -3.626 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.724 -2.688 -1.959 1.00 0.00 H new ATOM 241 N GLN A 18 3.267 -0.118 -2.270 1.00 0.00 N ATOM 242 CA GLN A 18 3.732 1.277 -2.019 1.00 0.00 C ATOM 243 C GLN A 18 2.899 1.921 -0.908 1.00 0.00 C ATOM 244 O GLN A 18 1.736 1.617 -0.736 1.00 0.00 O ATOM 245 CB GLN A 18 3.521 2.012 -3.344 1.00 0.00 C ATOM 246 CG GLN A 18 4.474 1.449 -4.400 1.00 0.00 C ATOM 247 CD GLN A 18 4.323 2.242 -5.699 1.00 0.00 C ATOM 248 OE1 GLN A 18 5.017 3.215 -5.915 1.00 0.00 O ATOM 249 NE2 GLN A 18 3.439 1.863 -6.580 1.00 0.00 N ATOM 0 H GLN A 18 2.259 -0.226 -2.382 1.00 0.00 H new ATOM 0 HA GLN A 18 4.772 1.313 -1.696 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.488 1.899 -3.674 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.698 3.079 -3.212 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.503 1.506 -4.044 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.256 0.396 -4.577 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.856 1.046 -6.399 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.331 2.384 -7.450 1.00 0.00 H new ATOM 258 N CYS A 19 3.485 2.811 -0.153 1.00 0.00 N ATOM 259 CA CYS A 19 2.724 3.473 0.946 1.00 0.00 C ATOM 260 C CYS A 19 2.170 4.817 0.466 1.00 0.00 C ATOM 261 O CYS A 19 2.779 5.501 -0.332 1.00 0.00 O ATOM 262 CB CYS A 19 3.744 3.681 2.064 1.00 0.00 C ATOM 263 SG CYS A 19 2.881 3.836 3.648 1.00 0.00 S ATOM 0 H CYS A 19 4.456 3.108 -0.249 1.00 0.00 H new ATOM 0 HA CYS A 19 1.873 2.878 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.439 2.842 2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.334 4.577 1.870 1.00 0.00 H new ATOM 0 HG CYS A 19 2.871 5.083 4.016 1.00 0.00 H new ATOM 268 N ILE A 20 1.017 5.198 0.943 1.00 0.00 N ATOM 269 CA ILE A 20 0.424 6.496 0.509 1.00 0.00 C ATOM 270 C ILE A 20 -0.556 7.012 1.569 1.00 0.00 C ATOM 271 O ILE A 20 -0.678 6.453 2.641 1.00 0.00 O ATOM 272 CB ILE A 20 -0.315 6.169 -0.787 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.277 5.018 -0.530 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.686 5.760 -1.867 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.358 5.006 -1.612 1.00 0.00 C ATOM 0 H ILE A 20 0.460 4.668 1.613 1.00 0.00 H new ATOM 0 HA ILE A 20 1.177 7.272 0.370 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.865 7.048 -1.124 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.737 4.071 -0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.733 5.124 0.454 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.152 5.528 -2.789 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.382 6.579 -2.047 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.239 4.880 -1.537 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.047 4.182 -1.429 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.905 5.948 -1.590 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.893 4.879 -2.590 1.00 0.00 H new ATOM 287 N TYR A 21 -1.258 8.072 1.273 1.00 0.00 N ATOM 288 CA TYR A 21 -2.234 8.625 2.256 1.00 0.00 C ATOM 289 C TYR A 21 -3.577 8.885 1.566 1.00 0.00 C ATOM 290 O TYR A 21 -3.625 9.234 0.404 1.00 0.00 O ATOM 291 CB TYR A 21 -1.609 9.936 2.735 1.00 0.00 C ATOM 292 CG TYR A 21 -2.649 10.757 3.456 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.522 11.574 2.727 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.740 10.705 4.852 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.486 12.338 3.396 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.704 11.468 5.521 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.577 12.285 4.792 1.00 0.00 C ATOM 298 OH TYR A 21 -5.528 13.038 5.451 1.00 0.00 O ATOM 0 H TYR A 21 -1.198 8.580 0.391 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.428 7.943 3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.769 9.729 3.399 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.214 10.494 1.886 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.452 11.615 1.650 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.066 10.075 5.413 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.160 12.969 2.835 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.774 11.427 6.598 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.311 13.155 4.873 1.00 0.00 H new ATOM 308 N LEU A 22 -4.668 8.705 2.261 1.00 0.00 N ATOM 309 CA LEU A 22 -5.999 8.934 1.618 1.00 0.00 C ATOM 310 C LEU A 22 -6.613 10.263 2.065 1.00 0.00 C ATOM 311 O LEU A 22 -6.570 10.625 3.224 1.00 0.00 O ATOM 312 CB LEU A 22 -6.860 7.760 2.080 1.00 0.00 C ATOM 313 CG LEU A 22 -6.893 6.678 0.996 1.00 0.00 C ATOM 314 CD1 LEU A 22 -7.899 7.065 -0.089 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.503 6.522 0.366 1.00 0.00 C ATOM 0 H LEU A 22 -4.698 8.412 3.238 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.920 8.991 0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.460 7.347 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.872 8.103 2.295 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.190 5.733 1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.920 6.293 -0.858 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.891 7.164 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.605 8.015 -0.536 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.537 5.751 -0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.198 7.468 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.785 6.236 1.135 1.00 0.00 H new ATOM 327 N VAL A 23 -7.189 10.992 1.143 1.00 0.00 N ATOM 328 CA VAL A 23 -7.814 12.300 1.499 1.00 0.00 C ATOM 329 C VAL A 23 -9.293 12.119 1.854 1.00 0.00 C ATOM 330 O VAL A 23 -9.850 12.879 2.621 1.00 0.00 O ATOM 331 CB VAL A 23 -7.669 13.163 0.250 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.401 12.502 -0.920 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.278 14.541 0.523 1.00 0.00 C ATOM 0 H VAL A 23 -7.253 10.737 0.158 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.338 12.752 2.369 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.614 13.269 -0.003 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.296 13.121 -1.811 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.972 11.518 -1.109 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.458 12.396 -0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.179 15.165 -0.365 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.333 14.430 0.772 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.756 15.011 1.357 1.00 0.00 H new ATOM 343 N ASP A 24 -9.934 11.119 1.312 1.00 0.00 N ATOM 344 CA ASP A 24 -11.375 10.902 1.637 1.00 0.00 C ATOM 345 C ASP A 24 -11.477 10.249 3.015 1.00 0.00 C ATOM 346 O ASP A 24 -12.507 10.271 3.659 1.00 0.00 O ATOM 347 CB ASP A 24 -11.897 9.960 0.551 1.00 0.00 C ATOM 348 CG ASP A 24 -11.670 10.591 -0.825 1.00 0.00 C ATOM 349 OD1 ASP A 24 -12.541 11.320 -1.271 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.631 10.333 -1.408 1.00 0.00 O ATOM 0 H ASP A 24 -9.527 10.446 0.662 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.950 11.828 1.664 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.385 8.999 0.611 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.959 9.766 0.703 1.00 0.00 H new ATOM 355 N MET A 25 -10.394 9.691 3.471 1.00 0.00 N ATOM 356 CA MET A 25 -10.369 9.051 4.812 1.00 0.00 C ATOM 357 C MET A 25 -8.992 9.297 5.424 1.00 0.00 C ATOM 358 O MET A 25 -8.227 8.380 5.629 1.00 0.00 O ATOM 359 CB MET A 25 -10.595 7.560 4.554 1.00 0.00 C ATOM 360 CG MET A 25 -12.095 7.286 4.431 1.00 0.00 C ATOM 361 SD MET A 25 -12.364 5.913 3.282 1.00 0.00 S ATOM 362 CE MET A 25 -14.061 6.336 2.816 1.00 0.00 C ATOM 0 H MET A 25 -9.511 9.651 2.963 1.00 0.00 H new ATOM 0 HA MET A 25 -11.122 9.442 5.496 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.083 7.256 3.641 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.172 6.971 5.368 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.513 7.044 5.408 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.611 8.178 4.076 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.434 5.605 2.098 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.694 6.330 3.703 1.00 0.00 H new ATOM 0 HE3 MET A 25 -14.078 7.328 2.365 1.00 0.00 H new ATOM 372 N SER A 26 -8.677 10.546 5.679 1.00 0.00 N ATOM 373 CA SER A 26 -7.342 10.920 6.248 1.00 0.00 C ATOM 374 C SER A 26 -6.760 9.802 7.114 1.00 0.00 C ATOM 375 O SER A 26 -6.923 9.776 8.318 1.00 0.00 O ATOM 376 CB SER A 26 -7.612 12.168 7.086 1.00 0.00 C ATOM 377 OG SER A 26 -8.623 11.883 8.044 1.00 0.00 O ATOM 0 H SER A 26 -9.301 11.336 5.513 1.00 0.00 H new ATOM 0 HA SER A 26 -6.607 11.095 5.462 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.699 12.487 7.588 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.926 12.990 6.443 1.00 0.00 H new ATOM 0 HG SER A 26 -8.414 11.041 8.500 1.00 0.00 H new ATOM 383 N GLN A 27 -6.074 8.880 6.497 1.00 0.00 N ATOM 384 CA GLN A 27 -5.462 7.755 7.254 1.00 0.00 C ATOM 385 C GLN A 27 -4.364 7.108 6.407 1.00 0.00 C ATOM 386 O GLN A 27 -4.058 7.563 5.319 1.00 0.00 O ATOM 387 CB GLN A 27 -6.607 6.771 7.507 1.00 0.00 C ATOM 388 CG GLN A 27 -6.924 6.006 6.221 1.00 0.00 C ATOM 389 CD GLN A 27 -8.362 5.486 6.276 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.982 5.271 5.253 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.923 5.273 7.435 1.00 0.00 N ATOM 0 H GLN A 27 -5.910 8.859 5.490 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.002 8.077 8.188 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.332 6.073 8.298 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.492 7.308 7.849 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.795 6.658 5.357 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.230 5.174 6.100 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.403 5.453 8.294 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.881 4.926 7.482 1.00 0.00 H new ATOM 400 N ASN A 28 -3.777 6.048 6.886 1.00 0.00 N ATOM 401 CA ASN A 28 -2.707 5.375 6.098 1.00 0.00 C ATOM 402 C ASN A 28 -3.332 4.453 5.049 1.00 0.00 C ATOM 403 O ASN A 28 -4.367 3.855 5.269 1.00 0.00 O ATOM 404 CB ASN A 28 -1.907 4.567 7.120 1.00 0.00 C ATOM 405 CG ASN A 28 -0.710 3.912 6.428 1.00 0.00 C ATOM 406 OD1 ASN A 28 -0.860 2.927 5.733 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.481 4.421 6.590 1.00 0.00 N ATOM 0 H ASN A 28 -3.991 5.619 7.786 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.076 6.085 5.563 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.564 5.217 7.925 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.541 3.805 7.573 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.286 3.992 6.133 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.607 5.248 7.174 1.00 0.00 H new ATOM 414 N TYR A 29 -2.713 4.340 3.908 1.00 0.00 N ATOM 415 CA TYR A 29 -3.270 3.464 2.838 1.00 0.00 C ATOM 416 C TYR A 29 -2.133 2.729 2.125 1.00 0.00 C ATOM 417 O TYR A 29 -1.363 3.319 1.394 1.00 0.00 O ATOM 418 CB TYR A 29 -3.982 4.425 1.888 1.00 0.00 C ATOM 419 CG TYR A 29 -4.640 3.657 0.768 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.861 3.081 -0.242 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.033 3.535 0.733 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.476 2.380 -1.286 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.648 2.836 -0.311 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.870 2.258 -1.322 1.00 0.00 C ATOM 425 OH TYR A 29 -6.477 1.568 -2.352 1.00 0.00 O ATOM 0 H TYR A 29 -1.844 4.817 3.669 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.945 2.700 3.222 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.730 5.000 2.434 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.268 5.139 1.479 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.786 3.177 -0.216 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.634 3.981 1.512 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.875 1.933 -2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.724 2.742 -0.337 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.449 1.578 -2.224 1.00 0.00 H new ATOM 435 N CYS A 30 -2.014 1.450 2.341 1.00 0.00 N ATOM 436 CA CYS A 30 -0.919 0.684 1.683 1.00 0.00 C ATOM 437 C CYS A 30 -1.458 -0.132 0.506 1.00 0.00 C ATOM 438 O CYS A 30 -2.207 -1.072 0.682 1.00 0.00 O ATOM 439 CB CYS A 30 -0.388 -0.245 2.772 1.00 0.00 C ATOM 440 SG CYS A 30 0.713 0.682 3.872 1.00 0.00 S ATOM 0 H CYS A 30 -2.627 0.901 2.944 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.147 1.339 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.217 -0.667 3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.149 -1.081 2.322 1.00 0.00 H new ATOM 0 HG CYS A 30 1.879 0.108 3.903 1.00 0.00 H new ATOM 445 N ARG A 31 -1.075 0.211 -0.694 1.00 0.00 N ATOM 446 CA ARG A 31 -1.560 -0.556 -1.876 1.00 0.00 C ATOM 447 C ARG A 31 -0.592 -1.700 -2.182 1.00 0.00 C ATOM 448 O ARG A 31 0.402 -1.522 -2.857 1.00 0.00 O ATOM 449 CB ARG A 31 -1.585 0.446 -3.030 1.00 0.00 C ATOM 450 CG ARG A 31 -1.811 -0.295 -4.351 1.00 0.00 C ATOM 451 CD ARG A 31 -2.957 -1.300 -4.190 1.00 0.00 C ATOM 452 NE ARG A 31 -4.175 -0.466 -3.992 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.357 -0.979 -4.199 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.733 -1.284 -5.411 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.163 -1.186 -3.194 1.00 0.00 N ATOM 0 H ARG A 31 -0.449 0.987 -0.906 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.543 -0.997 -1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.377 1.178 -2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.645 0.997 -3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.047 0.416 -5.142 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.899 -0.813 -4.649 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.052 -1.935 -5.071 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.787 -1.959 -3.339 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.085 0.506 -3.695 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.103 -1.121 -6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.657 -1.685 -5.573 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.869 -0.947 -2.247 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.087 -1.587 -3.355 1.00 0.00 H new ATOM 469 N CYS A 32 -0.874 -2.874 -1.691 1.00 0.00 N ATOM 470 CA CYS A 32 0.034 -4.028 -1.954 1.00 0.00 C ATOM 471 C CYS A 32 -0.227 -4.593 -3.351 1.00 0.00 C ATOM 472 O CYS A 32 -1.088 -4.124 -4.069 1.00 0.00 O ATOM 473 CB CYS A 32 -0.310 -5.067 -0.884 1.00 0.00 C ATOM 474 SG CYS A 32 0.151 -4.432 0.746 1.00 0.00 S ATOM 0 H CYS A 32 -1.692 -3.086 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 32 1.085 -3.741 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.376 -5.292 -0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.217 -6.000 -1.085 1.00 0.00 H new ATOM 0 HG CYS A 32 0.957 -5.271 1.326 1.00 0.00 H new ATOM 479 N GLU A 33 0.506 -5.598 -3.742 1.00 0.00 N ATOM 480 CA GLU A 33 0.293 -6.190 -5.092 1.00 0.00 C ATOM 481 C GLU A 33 -0.919 -7.125 -5.063 1.00 0.00 C ATOM 482 O GLU A 33 -1.049 -7.962 -4.191 1.00 0.00 O ATOM 483 CB GLU A 33 1.581 -6.960 -5.392 1.00 0.00 C ATOM 484 CG GLU A 33 1.323 -7.997 -6.487 1.00 0.00 C ATOM 485 CD GLU A 33 2.658 -8.541 -7.000 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.234 -9.378 -6.324 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.082 -8.111 -8.061 1.00 0.00 O ATOM 0 H GLU A 33 1.242 -6.034 -3.186 1.00 0.00 H new ATOM 0 HA GLU A 33 0.091 -5.439 -5.856 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.363 -6.270 -5.709 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.939 -7.453 -4.488 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.713 -8.811 -6.095 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.764 -7.545 -7.306 1.00 0.00 H new ATOM 494 N VAL A 34 -1.811 -6.981 -6.003 1.00 0.00 N ATOM 495 CA VAL A 34 -3.021 -7.853 -6.025 1.00 0.00 C ATOM 496 C VAL A 34 -2.626 -9.305 -6.309 1.00 0.00 C ATOM 497 O VAL A 34 -3.378 -10.224 -6.052 1.00 0.00 O ATOM 498 CB VAL A 34 -3.892 -7.301 -7.156 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.284 -7.926 -7.077 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.015 -5.781 -7.017 1.00 0.00 C ATOM 0 H VAL A 34 -1.755 -6.297 -6.758 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.546 -7.850 -5.070 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.433 -7.543 -8.114 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.905 -7.534 -7.882 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.203 -9.008 -7.176 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.738 -7.682 -6.117 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.636 -5.391 -7.824 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.473 -5.539 -6.058 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.024 -5.329 -7.071 1.00 0.00 H new ATOM 510 N GLY A 35 -1.452 -9.518 -6.836 1.00 0.00 N ATOM 511 CA GLY A 35 -1.010 -10.909 -7.134 1.00 0.00 C ATOM 512 C GLY A 35 -0.790 -11.674 -5.825 1.00 0.00 C ATOM 513 O GLY A 35 -0.549 -12.864 -5.825 1.00 0.00 O ATOM 0 H GLY A 35 -0.780 -8.789 -7.073 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.760 -11.417 -7.741 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.088 -10.891 -7.715 1.00 0.00 H new ATOM 517 N TYR A 36 -0.869 -10.999 -4.709 1.00 0.00 N ATOM 518 CA TYR A 36 -0.662 -11.690 -3.403 1.00 0.00 C ATOM 519 C TYR A 36 -1.996 -12.210 -2.862 1.00 0.00 C ATOM 520 O TYR A 36 -3.051 -11.863 -3.354 1.00 0.00 O ATOM 521 CB TYR A 36 -0.089 -10.619 -2.476 1.00 0.00 C ATOM 522 CG TYR A 36 1.390 -10.849 -2.309 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.843 -11.820 -1.412 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.308 -10.097 -3.052 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.213 -12.041 -1.257 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.680 -10.317 -2.897 1.00 0.00 C ATOM 527 CZ TYR A 36 4.134 -11.290 -1.998 1.00 0.00 C ATOM 528 OH TYR A 36 5.487 -11.508 -1.843 1.00 0.00 O ATOM 0 H TYR A 36 -1.068 -10.001 -4.645 1.00 0.00 H new ATOM 0 HA TYR A 36 0.001 -12.550 -3.492 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.271 -9.627 -2.890 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.587 -10.656 -1.507 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.134 -12.399 -0.839 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.956 -9.347 -3.745 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.563 -12.792 -0.565 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.389 -9.737 -3.470 1.00 0.00 H new ATOM 0 HH TYR A 36 5.903 -11.623 -2.723 1.00 0.00 H new ATOM 538 N THR A 37 -1.962 -13.037 -1.850 1.00 0.00 N ATOM 539 CA THR A 37 -3.248 -13.563 -1.291 1.00 0.00 C ATOM 540 C THR A 37 -3.502 -12.986 0.102 1.00 0.00 C ATOM 541 O THR A 37 -4.065 -13.633 0.962 1.00 0.00 O ATOM 542 CB THR A 37 -3.096 -15.089 -1.229 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.986 -15.609 -0.253 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.660 -15.471 -0.862 1.00 0.00 C ATOM 0 H THR A 37 -1.114 -13.369 -1.390 1.00 0.00 H new ATOM 0 HA THR A 37 -4.098 -13.278 -1.912 1.00 0.00 H new ATOM 0 HB THR A 37 -3.330 -15.507 -2.208 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.564 -14.891 0.078 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.571 -16.557 -0.823 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.975 -15.078 -1.614 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.409 -15.051 0.112 1.00 0.00 H new ATOM 552 N GLY A 38 -3.101 -11.768 0.328 1.00 0.00 N ATOM 553 CA GLY A 38 -3.326 -11.146 1.662 1.00 0.00 C ATOM 554 C GLY A 38 -3.229 -9.625 1.541 1.00 0.00 C ATOM 555 O GLY A 38 -2.609 -9.105 0.636 1.00 0.00 O ATOM 0 H GLY A 38 -2.627 -11.175 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.306 -11.429 2.046 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.587 -11.512 2.375 1.00 0.00 H new ATOM 559 N VAL A 39 -3.830 -8.908 2.450 1.00 0.00 N ATOM 560 CA VAL A 39 -3.761 -7.419 2.389 1.00 0.00 C ATOM 561 C VAL A 39 -2.478 -6.937 3.070 1.00 0.00 C ATOM 562 O VAL A 39 -2.485 -6.005 3.851 1.00 0.00 O ATOM 563 CB VAL A 39 -4.993 -6.932 3.153 1.00 0.00 C ATOM 564 CG1 VAL A 39 -4.926 -5.413 3.321 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.256 -7.302 2.372 1.00 0.00 C ATOM 0 H VAL A 39 -4.365 -9.287 3.231 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.747 -7.041 1.367 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.019 -7.404 4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.805 -5.068 3.866 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.027 -5.148 3.877 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.898 -4.939 2.340 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.135 -6.955 2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.228 -6.830 1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.306 -8.384 2.253 1.00 0.00 H new ATOM 575 N ARG A 40 -1.377 -7.575 2.785 1.00 0.00 N ATOM 576 CA ARG A 40 -0.091 -7.173 3.419 1.00 0.00 C ATOM 577 C ARG A 40 1.091 -7.697 2.587 1.00 0.00 C ATOM 578 O ARG A 40 2.197 -7.817 3.071 1.00 0.00 O ATOM 579 CB ARG A 40 -0.142 -7.818 4.804 1.00 0.00 C ATOM 580 CG ARG A 40 1.181 -7.587 5.546 1.00 0.00 C ATOM 581 CD ARG A 40 1.801 -8.924 5.973 1.00 0.00 C ATOM 582 NE ARG A 40 1.438 -9.908 4.912 1.00 0.00 N ATOM 583 CZ ARG A 40 0.994 -11.089 5.246 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.702 -11.854 6.032 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.157 -11.504 4.794 1.00 0.00 N ATOM 0 H ARG A 40 -1.313 -8.361 2.138 1.00 0.00 H new ATOM 0 HA ARG A 40 0.043 -6.093 3.483 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.968 -7.398 5.378 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.332 -8.887 4.708 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.876 -7.047 4.903 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.008 -6.963 6.423 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.883 -8.838 6.070 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.418 -9.239 6.944 1.00 0.00 H new ATOM 0 HE ARG A 40 1.537 -9.658 3.928 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.602 -11.529 6.385 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.355 -12.777 6.293 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.710 -10.906 4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.505 -12.427 5.055 1.00 0.00 H new ATOM 599 N CYS A 41 0.852 -7.997 1.330 1.00 0.00 N ATOM 600 CA CYS A 41 1.934 -8.509 0.424 1.00 0.00 C ATOM 601 C CYS A 41 3.033 -9.227 1.210 1.00 0.00 C ATOM 602 O CYS A 41 3.992 -8.627 1.652 1.00 0.00 O ATOM 603 CB CYS A 41 2.496 -7.274 -0.290 1.00 0.00 C ATOM 604 SG CYS A 41 2.738 -5.925 0.891 1.00 0.00 S ATOM 0 H CYS A 41 -0.062 -7.907 0.887 1.00 0.00 H new ATOM 0 HA CYS A 41 1.540 -9.241 -0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.443 -7.522 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.813 -6.959 -1.078 1.00 0.00 H new ATOM 0 HG CYS A 41 2.033 -4.896 0.525 1.00 0.00 H new ATOM 609 N GLU A 42 2.898 -10.511 1.383 1.00 0.00 N ATOM 610 CA GLU A 42 3.934 -11.278 2.135 1.00 0.00 C ATOM 611 C GLU A 42 3.920 -12.752 1.720 1.00 0.00 C ATOM 612 O GLU A 42 4.947 -13.398 1.669 1.00 0.00 O ATOM 613 CB GLU A 42 3.551 -11.139 3.607 1.00 0.00 C ATOM 614 CG GLU A 42 4.719 -11.597 4.482 1.00 0.00 C ATOM 615 CD GLU A 42 5.063 -10.500 5.491 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.325 -10.353 6.451 1.00 0.00 O ATOM 617 OE2 GLU A 42 6.060 -9.828 5.288 1.00 0.00 O ATOM 0 H GLU A 42 2.115 -11.065 1.037 1.00 0.00 H new ATOM 0 HA GLU A 42 4.938 -10.902 1.936 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.298 -10.103 3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.665 -11.737 3.822 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.457 -12.517 5.005 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.587 -11.820 3.861 1.00 0.00 H new ATOM 624 N HIS A 43 2.769 -13.293 1.417 1.00 0.00 N ATOM 625 CA HIS A 43 2.714 -14.721 1.003 1.00 0.00 C ATOM 626 C HIS A 43 2.092 -14.857 -0.394 1.00 0.00 C ATOM 627 O HIS A 43 0.955 -14.477 -0.635 1.00 0.00 O ATOM 628 CB HIS A 43 1.865 -15.433 2.062 1.00 0.00 C ATOM 629 CG HIS A 43 0.501 -14.807 2.156 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.653 -15.505 1.837 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.086 -13.563 2.555 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.696 -14.684 2.049 1.00 0.00 C ATOM 633 NE2 HIS A 43 -1.302 -13.486 2.489 1.00 0.00 N ATOM 0 H HIS A 43 1.871 -12.809 1.439 1.00 0.00 H new ATOM 0 HA HIS A 43 3.710 -15.160 0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.770 -16.489 1.810 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.363 -15.380 3.030 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.702 -16.467 1.502 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.738 -12.763 2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.727 -14.960 1.884 1.00 0.00 H new ATOM 641 N PHE A 44 2.844 -15.402 -1.314 1.00 0.00 N ATOM 642 CA PHE A 44 2.337 -15.583 -2.705 1.00 0.00 C ATOM 643 C PHE A 44 1.504 -16.864 -2.789 1.00 0.00 C ATOM 644 O PHE A 44 1.984 -17.949 -2.528 1.00 0.00 O ATOM 645 CB PHE A 44 3.601 -15.697 -3.563 1.00 0.00 C ATOM 646 CG PHE A 44 3.235 -15.732 -5.030 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.496 -14.685 -5.598 1.00 0.00 C ATOM 648 CD2 PHE A 44 3.643 -16.809 -5.824 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.167 -14.719 -6.958 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.313 -16.842 -7.184 1.00 0.00 C ATOM 651 CZ PHE A 44 2.575 -15.797 -7.751 1.00 0.00 C ATOM 0 H PHE A 44 3.797 -15.732 -1.159 1.00 0.00 H new ATOM 0 HA PHE A 44 1.695 -14.766 -3.034 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.261 -14.852 -3.365 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.150 -16.600 -3.296 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.181 -13.853 -4.987 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.213 -17.616 -5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.598 -13.912 -7.396 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.628 -17.674 -7.796 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.320 -15.823 -8.800 1.00 0.00 H new ATOM 661 N PHE A 45 0.257 -16.741 -3.138 1.00 0.00 N ATOM 662 CA PHE A 45 -0.619 -17.943 -3.229 1.00 0.00 C ATOM 663 C PHE A 45 -0.546 -18.551 -4.636 1.00 0.00 C ATOM 664 O PHE A 45 -0.860 -19.708 -4.839 1.00 0.00 O ATOM 665 CB PHE A 45 -2.019 -17.401 -2.915 1.00 0.00 C ATOM 666 CG PHE A 45 -3.070 -18.092 -3.754 1.00 0.00 C ATOM 667 CD1 PHE A 45 -3.371 -19.442 -3.535 1.00 0.00 C ATOM 668 CD2 PHE A 45 -3.739 -17.377 -4.752 1.00 0.00 C ATOM 669 CE1 PHE A 45 -4.343 -20.076 -4.316 1.00 0.00 C ATOM 670 CE2 PHE A 45 -4.711 -18.011 -5.535 1.00 0.00 C ATOM 671 CZ PHE A 45 -5.013 -19.361 -5.317 1.00 0.00 C ATOM 0 H PHE A 45 -0.197 -15.857 -3.366 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.329 -18.743 -2.547 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.240 -17.546 -1.858 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.047 -16.328 -3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.853 -19.993 -2.764 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.506 -16.336 -4.919 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.577 -21.117 -4.147 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -5.228 -17.459 -6.307 1.00 0.00 H new ATOM 0 HZ PHE A 45 -5.763 -19.851 -5.921 1.00 0.00 H new ATOM 681 N LEU A 46 -0.142 -17.782 -5.607 1.00 0.00 N ATOM 682 CA LEU A 46 -0.060 -18.319 -6.995 1.00 0.00 C ATOM 683 C LEU A 46 1.352 -18.837 -7.283 1.00 0.00 C ATOM 684 O LEU A 46 1.671 -19.013 -8.447 1.00 0.00 O ATOM 685 CB LEU A 46 -0.392 -17.131 -7.896 1.00 0.00 C ATOM 686 CG LEU A 46 -1.837 -16.692 -7.650 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.937 -15.171 -7.774 1.00 0.00 C ATOM 688 CD2 LEU A 46 -2.753 -17.348 -8.687 1.00 0.00 C ATOM 689 OXT LEU A 46 2.088 -19.051 -6.334 1.00 0.00 O ATOM 0 H LEU A 46 0.135 -16.806 -5.501 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.740 -19.156 -7.155 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.290 -16.305 -7.693 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.257 -17.406 -8.942 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.143 -16.996 -6.649 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.966 -14.859 -7.599 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.285 -14.702 -7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.631 -14.867 -8.775 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.783 -17.036 -8.512 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.446 -17.044 -9.688 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -2.683 -18.432 -8.600 1.00 0.00 H new TER 701 LEU A 46