USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 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 2:sc= 0.442! USER MOD Set 1.2: A 43 HIS :FLIP no HD1:sc= -10.3! C(o=-12!,f=-9.9!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -9.75! C(o=-14!,f=-15!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -4.48! USER MOD Set 3.1: A 32 CYS SG : rot -64:sc= -5.84! USER MOD Set 3.2: A 41 CYS SG : rot 22:sc= -7.14! USER MOD Set 4.1: A 6 CYS SG : rot 172:sc= -6.79! USER MOD Set 4.2: A 11 ASN : amide:sc= 0 K(o=-7.5,f=-8.8) USER MOD Set 4.3: A 14 CYS SG : rot -167:sc= -0.648! USER MOD Set 4.4: A 19 CYS SG : rot -108:sc= -0.551! USER MOD Set 4.5: A 30 CYS SG : rot -139:sc= 0.46! USER MOD Single : A 1 VAL N :NH3+ 147:sc= -0.163 (180deg=-1.47!) USER MOD Single : A 2 SER OG : rot 15:sc= 0.588 USER MOD Single : A 4 THR OG1 : rot 134:sc= 0.418! USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0952 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.51 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 52:sc= 0.763 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -1.63! C(o=-2.5!,f=-1.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0.00188 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.478 13.142 -4.535 1.00 0.00 N ATOM 2 CA VAL A 1 -10.501 12.016 -4.507 1.00 0.00 C ATOM 3 C VAL A 1 -9.074 12.550 -4.655 1.00 0.00 C ATOM 4 O VAL A 1 -8.720 13.130 -5.662 1.00 0.00 O ATOM 5 CB VAL A 1 -10.874 11.138 -5.702 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.783 11.960 -6.989 1.00 0.00 C ATOM 7 CG2 VAL A 1 -9.908 9.954 -5.784 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.362 12.824 -4.982 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.675 13.455 -3.563 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.080 13.933 -5.080 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.536 11.462 -3.569 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.893 10.770 -5.578 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.049 11.334 -7.840 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.470 12.804 -6.931 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.765 12.329 -7.114 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.172 9.327 -6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.890 10.323 -5.907 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.973 9.368 -4.868 1.00 0.00 H new ATOM 19 N SER A 2 -8.252 12.359 -3.659 1.00 0.00 N ATOM 20 CA SER A 2 -6.849 12.856 -3.744 1.00 0.00 C ATOM 21 C SER A 2 -5.937 12.027 -2.836 1.00 0.00 C ATOM 22 O SER A 2 -6.133 11.959 -1.639 1.00 0.00 O ATOM 23 CB SER A 2 -6.913 14.304 -3.258 1.00 0.00 C ATOM 24 OG SER A 2 -7.394 15.131 -4.309 1.00 0.00 O ATOM 0 H SER A 2 -8.491 11.881 -2.791 1.00 0.00 H new ATOM 0 HA SER A 2 -6.445 12.781 -4.754 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.569 14.380 -2.391 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.925 14.637 -2.941 1.00 0.00 H new ATOM 0 HG SER A 2 -7.793 14.572 -5.008 1.00 0.00 H new ATOM 30 N ILE A 3 -4.941 11.397 -3.395 1.00 0.00 N ATOM 31 CA ILE A 3 -4.017 10.575 -2.562 1.00 0.00 C ATOM 32 C ILE A 3 -2.628 11.217 -2.524 1.00 0.00 C ATOM 33 O ILE A 3 -2.218 11.888 -3.450 1.00 0.00 O ATOM 34 CB ILE A 3 -3.960 9.215 -3.254 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.068 8.273 -2.445 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.383 9.381 -4.660 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.760 6.918 -2.289 1.00 0.00 C ATOM 0 H ILE A 3 -4.727 11.415 -4.392 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.357 10.491 -1.530 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.965 8.798 -3.322 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.108 8.147 -2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.863 8.703 -1.465 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.342 8.410 -5.154 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.017 10.055 -5.236 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.378 9.797 -4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.122 6.248 -1.712 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.709 7.052 -1.770 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.942 6.487 -3.273 1.00 0.00 H new ATOM 49 N THR A 4 -1.901 11.016 -1.459 1.00 0.00 N ATOM 50 CA THR A 4 -0.540 11.616 -1.362 1.00 0.00 C ATOM 51 C THR A 4 0.520 10.514 -1.296 1.00 0.00 C ATOM 52 O THR A 4 0.227 9.374 -0.993 1.00 0.00 O ATOM 53 CB THR A 4 -0.556 12.424 -0.063 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.896 12.762 0.267 1.00 0.00 O ATOM 55 CG2 THR A 4 0.266 13.701 -0.245 1.00 0.00 C ATOM 0 H THR A 4 -2.190 10.463 -0.652 1.00 0.00 H new ATOM 0 HA THR A 4 -0.299 12.236 -2.225 1.00 0.00 H new ATOM 0 HB THR A 4 -0.124 11.829 0.741 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.056 12.576 1.216 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.254 14.276 0.681 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.294 13.439 -0.497 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.163 14.299 -1.049 1.00 0.00 H new ATOM 63 N LYS A 5 1.751 10.843 -1.577 1.00 0.00 N ATOM 64 CA LYS A 5 2.829 9.813 -1.528 1.00 0.00 C ATOM 65 C LYS A 5 3.360 9.672 -0.100 1.00 0.00 C ATOM 66 O LYS A 5 3.214 10.558 0.717 1.00 0.00 O ATOM 67 CB LYS A 5 3.922 10.338 -2.459 1.00 0.00 C ATOM 68 CG LYS A 5 4.685 9.159 -3.066 1.00 0.00 C ATOM 69 CD LYS A 5 4.356 9.050 -4.555 1.00 0.00 C ATOM 70 CE LYS A 5 5.281 8.022 -5.209 1.00 0.00 C ATOM 71 NZ LYS A 5 4.892 8.011 -6.646 1.00 0.00 N ATOM 0 H LYS A 5 2.058 11.780 -1.838 1.00 0.00 H new ATOM 0 HA LYS A 5 2.474 8.828 -1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.481 10.945 -3.249 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.606 10.982 -1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.758 9.297 -2.929 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.415 8.235 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.315 8.754 -4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.475 10.021 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.328 8.299 -5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.157 7.037 -4.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.484 7.328 -7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.892 7.737 -6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.027 8.960 -7.050 1.00 0.00 H new ATOM 85 N CYS A 6 3.973 8.561 0.206 1.00 0.00 N ATOM 86 CA CYS A 6 4.511 8.362 1.582 1.00 0.00 C ATOM 87 C CYS A 6 5.955 8.867 1.665 1.00 0.00 C ATOM 88 O CYS A 6 6.472 9.454 0.735 1.00 0.00 O ATOM 89 CB CYS A 6 4.458 6.852 1.812 1.00 0.00 C ATOM 90 SG CYS A 6 2.742 6.285 1.711 1.00 0.00 S ATOM 0 H CYS A 6 4.124 7.783 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 6 3.940 8.910 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.066 6.339 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.876 6.607 2.788 1.00 0.00 H new ATOM 0 HG CYS A 6 2.712 4.986 1.742 1.00 0.00 H new ATOM 95 N SER A 7 6.608 8.642 2.772 1.00 0.00 N ATOM 96 CA SER A 7 8.017 9.109 2.914 1.00 0.00 C ATOM 97 C SER A 7 8.927 7.937 3.291 1.00 0.00 C ATOM 98 O SER A 7 8.655 6.798 2.966 1.00 0.00 O ATOM 99 CB SER A 7 7.980 10.141 4.040 1.00 0.00 C ATOM 100 OG SER A 7 9.108 10.997 3.928 1.00 0.00 O ATOM 0 H SER A 7 6.228 8.156 3.584 1.00 0.00 H new ATOM 0 HA SER A 7 8.408 9.530 1.988 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.060 10.723 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.983 9.640 5.008 1.00 0.00 H new ATOM 0 HG SER A 7 9.087 11.662 4.648 1.00 0.00 H new ATOM 106 N SER A 8 10.006 8.208 3.974 1.00 0.00 N ATOM 107 CA SER A 8 10.932 7.109 4.371 1.00 0.00 C ATOM 108 C SER A 8 10.517 6.536 5.729 1.00 0.00 C ATOM 109 O SER A 8 9.666 7.077 6.408 1.00 0.00 O ATOM 110 CB SER A 8 12.308 7.765 4.464 1.00 0.00 C ATOM 111 OG SER A 8 13.135 7.270 3.418 1.00 0.00 O ATOM 0 H SER A 8 10.286 9.142 4.274 1.00 0.00 H new ATOM 0 HA SER A 8 10.923 6.283 3.660 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.213 8.848 4.387 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.760 7.553 5.433 1.00 0.00 H new ATOM 0 HG SER A 8 14.019 7.690 3.473 1.00 0.00 H new ATOM 117 N ASP A 9 11.112 5.447 6.131 1.00 0.00 N ATOM 118 CA ASP A 9 10.750 4.842 7.445 1.00 0.00 C ATOM 119 C ASP A 9 9.235 4.634 7.533 1.00 0.00 C ATOM 120 O ASP A 9 8.680 4.495 8.604 1.00 0.00 O ATOM 121 CB ASP A 9 11.215 5.858 8.489 1.00 0.00 C ATOM 122 CG ASP A 9 11.595 5.129 9.779 1.00 0.00 C ATOM 123 OD1 ASP A 9 10.728 4.494 10.355 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.748 5.218 10.168 1.00 0.00 O ATOM 0 H ASP A 9 11.833 4.950 5.608 1.00 0.00 H new ATOM 0 HA ASP A 9 11.212 3.866 7.592 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.070 6.418 8.111 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.423 6.580 8.687 1.00 0.00 H new ATOM 129 N MET A 10 8.564 4.615 6.413 1.00 0.00 N ATOM 130 CA MET A 10 7.086 4.418 6.434 1.00 0.00 C ATOM 131 C MET A 10 6.711 3.135 5.687 1.00 0.00 C ATOM 132 O MET A 10 5.549 2.831 5.500 1.00 0.00 O ATOM 133 CB MET A 10 6.515 5.642 5.717 1.00 0.00 C ATOM 134 CG MET A 10 5.429 6.283 6.585 1.00 0.00 C ATOM 135 SD MET A 10 5.554 8.084 6.472 1.00 0.00 S ATOM 136 CE MET A 10 5.405 8.431 8.242 1.00 0.00 C ATOM 0 H MET A 10 8.974 4.727 5.486 1.00 0.00 H new ATOM 0 HA MET A 10 6.697 4.319 7.447 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.308 6.363 5.518 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.099 5.350 4.752 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.443 5.955 6.255 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.541 5.964 7.621 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.457 9.507 8.407 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.450 8.054 8.608 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.218 7.942 8.778 1.00 0.00 H new ATOM 146 N ASN A 11 7.685 2.379 5.259 1.00 0.00 N ATOM 147 CA ASN A 11 7.381 1.117 4.523 1.00 0.00 C ATOM 148 C ASN A 11 7.644 -0.096 5.421 1.00 0.00 C ATOM 149 O ASN A 11 8.636 -0.783 5.277 1.00 0.00 O ATOM 150 CB ASN A 11 8.335 1.116 3.328 1.00 0.00 C ATOM 151 CG ASN A 11 8.319 2.492 2.661 1.00 0.00 C ATOM 152 OD1 ASN A 11 9.313 3.191 2.660 1.00 0.00 O ATOM 153 ND2 ASN A 11 7.225 2.913 2.089 1.00 0.00 N ATOM 0 H ASN A 11 8.677 2.579 5.386 1.00 0.00 H new ATOM 0 HA ASN A 11 6.338 1.061 4.212 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.345 0.871 3.656 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.037 0.350 2.612 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.204 3.829 1.641 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.391 2.326 2.090 1.00 0.00 H new ATOM 160 N GLY A 12 6.764 -0.364 6.346 1.00 0.00 N ATOM 161 CA GLY A 12 6.966 -1.532 7.250 1.00 0.00 C ATOM 162 C GLY A 12 5.732 -2.439 7.211 1.00 0.00 C ATOM 163 O GLY A 12 5.820 -3.629 7.445 1.00 0.00 O ATOM 0 H GLY A 12 5.914 0.175 6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.850 -2.092 6.944 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.144 -1.188 8.269 1.00 0.00 H new ATOM 167 N TYR A 13 4.584 -1.890 6.923 1.00 0.00 N ATOM 168 CA TYR A 13 3.350 -2.725 6.874 1.00 0.00 C ATOM 169 C TYR A 13 3.247 -3.450 5.529 1.00 0.00 C ATOM 170 O TYR A 13 3.082 -4.652 5.473 1.00 0.00 O ATOM 171 CB TYR A 13 2.196 -1.736 7.038 1.00 0.00 C ATOM 172 CG TYR A 13 0.882 -2.477 6.961 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.522 -3.370 7.977 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.022 -2.268 5.875 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.696 -4.055 7.907 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.197 -2.954 5.806 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.556 -3.847 6.822 1.00 0.00 C ATOM 178 OH TYR A 13 -2.757 -4.523 6.753 1.00 0.00 O ATOM 0 H TYR A 13 4.447 -0.900 6.720 1.00 0.00 H new ATOM 0 HA TYR A 13 3.344 -3.493 7.647 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.279 -1.220 7.994 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.242 -0.975 6.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.184 -3.530 8.815 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.299 -1.578 5.091 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.973 -4.745 8.691 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.860 -2.794 4.969 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.233 -4.262 5.937 1.00 0.00 H new ATOM 188 N CYS A 14 3.339 -2.728 4.446 1.00 0.00 N ATOM 189 CA CYS A 14 3.240 -3.378 3.107 1.00 0.00 C ATOM 190 C CYS A 14 4.634 -3.592 2.510 1.00 0.00 C ATOM 191 O CYS A 14 5.375 -2.655 2.287 1.00 0.00 O ATOM 192 CB CYS A 14 2.437 -2.398 2.251 1.00 0.00 C ATOM 193 SG CYS A 14 3.321 -0.822 2.148 1.00 0.00 S ATOM 0 H CYS A 14 3.478 -1.718 4.429 1.00 0.00 H new ATOM 0 HA CYS A 14 2.767 -4.359 3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.287 -2.809 1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.449 -2.245 2.685 1.00 0.00 H new ATOM 0 HG CYS A 14 2.530 0.089 1.664 1.00 0.00 H new ATOM 198 N LEU A 15 4.995 -4.818 2.243 1.00 0.00 N ATOM 199 CA LEU A 15 6.340 -5.087 1.656 1.00 0.00 C ATOM 200 C LEU A 15 6.267 -5.070 0.125 1.00 0.00 C ATOM 201 O LEU A 15 7.119 -4.515 -0.541 1.00 0.00 O ATOM 202 CB LEU A 15 6.734 -6.482 2.153 1.00 0.00 C ATOM 203 CG LEU A 15 6.594 -6.568 3.677 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.434 -7.736 4.196 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.084 -5.268 4.324 1.00 0.00 C ATOM 0 H LEU A 15 4.418 -5.644 2.405 1.00 0.00 H new ATOM 0 HA LEU A 15 7.068 -4.331 1.951 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.103 -7.235 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.762 -6.701 1.863 1.00 0.00 H new ATOM 0 HG LEU A 15 5.545 -6.722 3.931 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.337 -7.801 5.280 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.084 -8.664 3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.480 -7.577 3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.980 -5.339 5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.132 -5.107 4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.489 -4.432 3.957 1.00 0.00 H new ATOM 217 N HIS A 16 5.258 -5.680 -0.438 1.00 0.00 N ATOM 218 CA HIS A 16 5.136 -5.707 -1.927 1.00 0.00 C ATOM 219 C HIS A 16 3.950 -4.851 -2.376 1.00 0.00 C ATOM 220 O HIS A 16 2.852 -5.340 -2.560 1.00 0.00 O ATOM 221 CB HIS A 16 4.902 -7.180 -2.282 1.00 0.00 C ATOM 222 CG HIS A 16 5.817 -8.043 -1.457 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.566 -8.306 -0.122 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.989 -8.692 -1.754 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.564 -9.080 0.336 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.460 -9.348 -0.619 1.00 0.00 N ATOM 0 H HIS A 16 4.513 -6.160 0.067 1.00 0.00 H new ATOM 0 HA HIS A 16 6.021 -5.306 -2.420 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.863 -7.450 -2.095 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.088 -7.344 -3.343 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.472 -8.694 -2.720 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.634 -9.441 1.351 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.306 -9.911 -0.535 1.00 0.00 H new ATOM 234 N GLY A 17 4.163 -3.576 -2.554 1.00 0.00 N ATOM 235 CA GLY A 17 3.047 -2.690 -2.990 1.00 0.00 C ATOM 236 C GLY A 17 3.514 -1.234 -2.976 1.00 0.00 C ATOM 237 O GLY A 17 4.629 -0.933 -2.598 1.00 0.00 O ATOM 0 H GLY A 17 5.060 -3.110 -2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.719 -2.968 -3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.190 -2.814 -2.328 1.00 0.00 H new ATOM 241 N GLN A 18 2.669 -0.326 -3.383 1.00 0.00 N ATOM 242 CA GLN A 18 3.065 1.111 -3.392 1.00 0.00 C ATOM 243 C GLN A 18 2.545 1.807 -2.131 1.00 0.00 C ATOM 244 O GLN A 18 1.509 1.458 -1.599 1.00 0.00 O ATOM 245 CB GLN A 18 2.406 1.697 -4.641 1.00 0.00 C ATOM 246 CG GLN A 18 2.989 1.026 -5.887 1.00 0.00 C ATOM 247 CD GLN A 18 3.301 2.089 -6.941 1.00 0.00 C ATOM 248 OE1 GLN A 18 4.343 2.712 -6.903 1.00 0.00 O ATOM 249 NE2 GLN A 18 2.437 2.323 -7.890 1.00 0.00 N ATOM 0 H GLN A 18 1.722 -0.517 -3.710 1.00 0.00 H new ATOM 0 HA GLN A 18 4.147 1.243 -3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.328 1.543 -4.603 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.573 2.773 -4.683 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.895 0.479 -5.628 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.281 0.299 -6.286 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.562 1.800 -7.923 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.637 3.028 -8.599 1.00 0.00 H new ATOM 258 N CYS A 19 3.258 2.788 -1.647 1.00 0.00 N ATOM 259 CA CYS A 19 2.804 3.502 -0.419 1.00 0.00 C ATOM 260 C CYS A 19 2.074 4.794 -0.797 1.00 0.00 C ATOM 261 O CYS A 19 2.522 5.550 -1.636 1.00 0.00 O ATOM 262 CB CYS A 19 4.087 3.817 0.350 1.00 0.00 C ATOM 263 SG CYS A 19 3.815 3.530 2.117 1.00 0.00 S ATOM 0 H CYS A 19 4.133 3.125 -2.048 1.00 0.00 H new ATOM 0 HA CYS A 19 2.108 2.907 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.903 3.190 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.381 4.853 0.180 1.00 0.00 H new ATOM 0 HG CYS A 19 3.770 4.670 2.740 1.00 0.00 H new ATOM 268 N ILE A 20 0.952 5.053 -0.182 1.00 0.00 N ATOM 269 CA ILE A 20 0.193 6.296 -0.505 1.00 0.00 C ATOM 270 C ILE A 20 -0.561 6.789 0.736 1.00 0.00 C ATOM 271 O ILE A 20 -0.389 6.276 1.824 1.00 0.00 O ATOM 272 CB ILE A 20 -0.793 5.890 -1.600 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.573 4.653 -1.149 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.037 5.595 -2.900 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.769 3.376 -1.421 1.00 0.00 C ATOM 0 H ILE A 20 0.528 4.458 0.530 1.00 0.00 H new ATOM 0 HA ILE A 20 0.847 7.106 -0.827 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.492 6.707 -1.781 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.798 4.727 -0.085 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.527 4.607 -1.674 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.746 5.306 -3.676 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.504 6.487 -3.217 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.670 4.782 -2.734 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.342 2.509 -1.093 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.566 3.294 -2.489 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.173 3.416 -0.875 1.00 0.00 H new ATOM 287 N TYR A 21 -1.395 7.781 0.581 1.00 0.00 N ATOM 288 CA TYR A 21 -2.158 8.306 1.752 1.00 0.00 C ATOM 289 C TYR A 21 -3.579 8.685 1.326 1.00 0.00 C ATOM 290 O TYR A 21 -3.783 9.337 0.321 1.00 0.00 O ATOM 291 CB TYR A 21 -1.379 9.543 2.204 1.00 0.00 C ATOM 292 CG TYR A 21 -2.244 10.383 3.114 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.077 11.367 2.570 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.212 10.177 4.498 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.879 12.147 3.411 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.014 10.957 5.339 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.848 11.942 4.796 1.00 0.00 C ATOM 298 OH TYR A 21 -4.638 12.711 5.625 1.00 0.00 O ATOM 0 H TYR A 21 -1.582 8.251 -0.305 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.254 7.572 2.552 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.470 9.242 2.725 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.071 10.128 1.337 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.101 11.524 1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.569 9.417 4.917 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.522 12.907 2.992 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.990 10.799 6.407 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.451 12.978 5.147 1.00 0.00 H new ATOM 308 N LEU A 22 -4.566 8.282 2.080 1.00 0.00 N ATOM 309 CA LEU A 22 -5.973 8.623 1.707 1.00 0.00 C ATOM 310 C LEU A 22 -6.359 9.998 2.260 1.00 0.00 C ATOM 311 O LEU A 22 -6.158 10.288 3.423 1.00 0.00 O ATOM 312 CB LEU A 22 -6.832 7.530 2.343 1.00 0.00 C ATOM 313 CG LEU A 22 -7.341 6.581 1.258 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.433 7.274 0.441 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.185 6.188 0.332 1.00 0.00 C ATOM 0 H LEU A 22 -4.462 7.734 2.934 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.107 8.671 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.248 6.977 3.079 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.673 7.977 2.873 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.750 5.686 1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.795 6.596 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.259 7.550 1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.025 8.171 -0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.551 5.512 -0.440 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.773 7.082 -0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.408 5.690 0.912 1.00 0.00 H new ATOM 327 N VAL A 23 -6.915 10.846 1.436 1.00 0.00 N ATOM 328 CA VAL A 23 -7.315 12.200 1.919 1.00 0.00 C ATOM 329 C VAL A 23 -8.758 12.181 2.432 1.00 0.00 C ATOM 330 O VAL A 23 -9.134 12.973 3.274 1.00 0.00 O ATOM 331 CB VAL A 23 -7.185 13.122 0.709 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.334 12.859 -0.264 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.235 14.575 1.183 1.00 0.00 C ATOM 0 H VAL A 23 -7.109 10.660 0.452 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.691 12.535 2.747 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.239 12.932 0.202 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.239 13.519 -1.127 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.300 11.821 -0.595 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.284 13.050 0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.143 15.241 0.325 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.184 14.761 1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.414 14.760 1.876 1.00 0.00 H new ATOM 343 N ASP A 24 -9.565 11.277 1.949 1.00 0.00 N ATOM 344 CA ASP A 24 -10.973 11.210 2.437 1.00 0.00 C ATOM 345 C ASP A 24 -10.990 10.513 3.798 1.00 0.00 C ATOM 346 O ASP A 24 -11.972 10.530 4.513 1.00 0.00 O ATOM 347 CB ASP A 24 -11.720 10.378 1.392 1.00 0.00 C ATOM 348 CG ASP A 24 -11.603 11.052 0.024 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.973 12.094 -0.049 1.00 0.00 O ATOM 350 OD2 ASP A 24 -12.145 10.514 -0.928 1.00 0.00 O ATOM 0 H ASP A 24 -9.314 10.586 1.242 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.430 12.192 2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.305 9.371 1.350 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.769 10.279 1.672 1.00 0.00 H new ATOM 355 N MET A 25 -9.888 9.916 4.159 1.00 0.00 N ATOM 356 CA MET A 25 -9.781 9.225 5.469 1.00 0.00 C ATOM 357 C MET A 25 -8.321 9.274 5.917 1.00 0.00 C ATOM 358 O MET A 25 -7.641 8.268 5.943 1.00 0.00 O ATOM 359 CB MET A 25 -10.221 7.784 5.204 1.00 0.00 C ATOM 360 CG MET A 25 -10.371 7.044 6.535 1.00 0.00 C ATOM 361 SD MET A 25 -12.129 6.848 6.921 1.00 0.00 S ATOM 362 CE MET A 25 -11.980 6.958 8.721 1.00 0.00 C ATOM 0 H MET A 25 -9.043 9.879 3.589 1.00 0.00 H new ATOM 0 HA MET A 25 -10.391 9.680 6.249 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.167 7.775 4.662 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.488 7.278 4.575 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.889 6.068 6.477 1.00 0.00 H new ATOM 0 HG3 MET A 25 -9.873 7.599 7.330 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.966 6.860 9.174 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.334 6.158 9.082 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.550 7.922 8.992 1.00 0.00 H new ATOM 372 N SER A 26 -7.840 10.452 6.234 1.00 0.00 N ATOM 373 CA SER A 26 -6.415 10.626 6.655 1.00 0.00 C ATOM 374 C SER A 26 -5.880 9.366 7.338 1.00 0.00 C ATOM 375 O SER A 26 -5.976 9.201 8.539 1.00 0.00 O ATOM 376 CB SER A 26 -6.433 11.805 7.626 1.00 0.00 C ATOM 377 OG SER A 26 -7.324 11.520 8.696 1.00 0.00 O ATOM 0 H SER A 26 -8.385 11.314 6.218 1.00 0.00 H new ATOM 0 HA SER A 26 -5.760 10.805 5.802 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.430 11.988 8.012 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.746 12.712 7.109 1.00 0.00 H new ATOM 0 HG SER A 26 -7.105 10.645 9.080 1.00 0.00 H new ATOM 383 N GLN A 27 -5.320 8.479 6.566 1.00 0.00 N ATOM 384 CA GLN A 27 -4.770 7.218 7.132 1.00 0.00 C ATOM 385 C GLN A 27 -3.753 6.623 6.154 1.00 0.00 C ATOM 386 O GLN A 27 -3.870 6.778 4.952 1.00 0.00 O ATOM 387 CB GLN A 27 -5.983 6.296 7.287 1.00 0.00 C ATOM 388 CG GLN A 27 -5.515 4.845 7.404 1.00 0.00 C ATOM 389 CD GLN A 27 -6.178 4.190 8.616 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.386 4.072 8.673 1.00 0.00 O ATOM 391 NE2 GLN A 27 -5.435 3.755 9.597 1.00 0.00 N ATOM 0 H GLN A 27 -5.219 8.575 5.556 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.255 7.366 8.081 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.555 6.576 8.172 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.648 6.406 6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.768 4.296 6.497 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.430 4.809 7.506 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.421 3.853 9.551 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.869 3.317 10.410 1.00 0.00 H new ATOM 400 N ASN A 28 -2.756 5.949 6.655 1.00 0.00 N ATOM 401 CA ASN A 28 -1.733 5.353 5.750 1.00 0.00 C ATOM 402 C ASN A 28 -2.372 4.286 4.856 1.00 0.00 C ATOM 403 O ASN A 28 -2.857 3.275 5.325 1.00 0.00 O ATOM 404 CB ASN A 28 -0.695 4.725 6.682 1.00 0.00 C ATOM 405 CG ASN A 28 -1.288 3.483 7.349 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.149 2.320 6.774 1.00 0.00 O flip ATOM 407 ND2 ASN A 28 -1.886 3.573 8.403 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.605 5.785 7.650 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.287 6.094 5.087 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.199 4.456 6.119 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.389 5.446 7.440 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.994 4.482 8.852 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.280 2.739 8.839 1.00 0.00 H new ATOM 414 N TYR A 29 -2.370 4.502 3.570 1.00 0.00 N ATOM 415 CA TYR A 29 -2.970 3.503 2.642 1.00 0.00 C ATOM 416 C TYR A 29 -1.861 2.747 1.908 1.00 0.00 C ATOM 417 O TYR A 29 -0.876 3.325 1.492 1.00 0.00 O ATOM 418 CB TYR A 29 -3.805 4.326 1.664 1.00 0.00 C ATOM 419 CG TYR A 29 -4.525 3.405 0.709 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.800 2.658 -0.230 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.920 3.298 0.759 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.471 1.806 -1.115 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.590 2.447 -0.127 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.865 1.701 -1.065 1.00 0.00 C ATOM 425 OH TYR A 29 -6.527 0.862 -1.938 1.00 0.00 O ATOM 0 H TYR A 29 -1.978 5.329 3.121 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.575 2.758 3.160 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.526 4.935 2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.163 5.011 1.110 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.724 2.740 -0.271 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.480 3.873 1.482 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.912 1.229 -1.837 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.666 2.365 -0.088 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.491 0.907 -1.768 1.00 0.00 H new ATOM 435 N CYS A 30 -2.002 1.460 1.750 1.00 0.00 N ATOM 436 CA CYS A 30 -0.941 0.681 1.051 1.00 0.00 C ATOM 437 C CYS A 30 -1.560 -0.301 0.051 1.00 0.00 C ATOM 438 O CYS A 30 -2.328 -1.170 0.414 1.00 0.00 O ATOM 439 CB CYS A 30 -0.215 -0.079 2.162 1.00 0.00 C ATOM 440 SG CYS A 30 1.061 0.982 2.887 1.00 0.00 S ATOM 0 H CYS A 30 -2.802 0.916 2.073 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.270 1.325 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.925 -0.388 2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.236 -0.987 1.761 1.00 0.00 H new ATOM 0 HG CYS A 30 2.135 0.283 3.104 1.00 0.00 H new ATOM 445 N ARG A 31 -1.221 -0.178 -1.206 1.00 0.00 N ATOM 446 CA ARG A 31 -1.779 -1.115 -2.224 1.00 0.00 C ATOM 447 C ARG A 31 -0.806 -2.276 -2.438 1.00 0.00 C ATOM 448 O ARG A 31 0.326 -2.081 -2.835 1.00 0.00 O ATOM 449 CB ARG A 31 -1.928 -0.287 -3.505 1.00 0.00 C ATOM 450 CG ARG A 31 -2.025 -1.218 -4.718 1.00 0.00 C ATOM 451 CD ARG A 31 -3.152 -2.232 -4.502 1.00 0.00 C ATOM 452 NE ARG A 31 -4.324 -1.665 -5.228 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.375 -1.271 -4.563 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.955 -2.079 -3.718 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.847 -0.068 -4.744 1.00 0.00 N ATOM 0 H ARG A 31 -0.583 0.530 -1.570 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.733 -1.543 -1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.819 0.338 -3.443 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.076 0.383 -3.617 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.214 -0.637 -5.620 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.078 -1.738 -4.866 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.881 -3.213 -4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.369 -2.361 -3.442 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.304 -1.585 -6.245 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.587 -3.020 -3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.777 -1.770 -3.199 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.394 0.563 -5.405 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.669 0.241 -4.225 1.00 0.00 H new ATOM 469 N CYS A 32 -1.232 -3.477 -2.172 1.00 0.00 N ATOM 470 CA CYS A 32 -0.323 -4.648 -2.353 1.00 0.00 C ATOM 471 C CYS A 32 -0.248 -5.045 -3.827 1.00 0.00 C ATOM 472 O CYS A 32 -0.954 -4.515 -4.661 1.00 0.00 O ATOM 473 CB CYS A 32 -0.947 -5.776 -1.526 1.00 0.00 C ATOM 474 SG CYS A 32 -0.812 -5.370 0.233 1.00 0.00 S ATOM 0 H CYS A 32 -2.169 -3.702 -1.837 1.00 0.00 H new ATOM 0 HA CYS A 32 0.695 -4.425 -2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.993 -5.909 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.440 -6.718 -1.734 1.00 0.00 H new ATOM 0 HG CYS A 32 0.442 -5.331 0.574 1.00 0.00 H new ATOM 479 N GLU A 33 0.606 -5.976 -4.153 1.00 0.00 N ATOM 480 CA GLU A 33 0.730 -6.411 -5.572 1.00 0.00 C ATOM 481 C GLU A 33 -0.403 -7.377 -5.922 1.00 0.00 C ATOM 482 O GLU A 33 -0.519 -8.446 -5.357 1.00 0.00 O ATOM 483 CB GLU A 33 2.086 -7.118 -5.652 1.00 0.00 C ATOM 484 CG GLU A 33 2.135 -8.000 -6.901 1.00 0.00 C ATOM 485 CD GLU A 33 3.513 -8.656 -7.013 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.448 -7.964 -7.382 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.609 -9.838 -6.728 1.00 0.00 O ATOM 0 H GLU A 33 1.224 -6.454 -3.497 1.00 0.00 H new ATOM 0 HA GLU A 33 0.666 -5.577 -6.271 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.889 -6.382 -5.683 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.244 -7.725 -4.760 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.360 -8.765 -6.849 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.933 -7.401 -7.789 1.00 0.00 H new ATOM 494 N VAL A 34 -1.240 -7.009 -6.851 1.00 0.00 N ATOM 495 CA VAL A 34 -2.364 -7.908 -7.237 1.00 0.00 C ATOM 496 C VAL A 34 -1.833 -9.321 -7.490 1.00 0.00 C ATOM 497 O VAL A 34 -1.259 -9.603 -8.523 1.00 0.00 O ATOM 498 CB VAL A 34 -2.936 -7.306 -8.521 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.181 -8.089 -8.939 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.320 -5.844 -8.275 1.00 0.00 C ATOM 0 H VAL A 34 -1.195 -6.126 -7.359 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.123 -7.985 -6.458 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.186 -7.359 -9.310 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.590 -7.661 -9.854 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.914 -9.131 -9.114 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.928 -8.034 -8.147 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.728 -5.416 -9.191 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.070 -5.793 -7.485 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.436 -5.282 -7.973 1.00 0.00 H new ATOM 510 N GLY A 35 -2.016 -10.209 -6.553 1.00 0.00 N ATOM 511 CA GLY A 35 -1.517 -11.602 -6.739 1.00 0.00 C ATOM 512 C GLY A 35 -1.092 -12.182 -5.387 1.00 0.00 C ATOM 513 O GLY A 35 -0.865 -13.369 -5.256 1.00 0.00 O ATOM 0 H GLY A 35 -2.489 -10.032 -5.667 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.296 -12.222 -7.183 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.674 -11.607 -7.429 1.00 0.00 H new ATOM 517 N TYR A 36 -0.986 -11.358 -4.379 1.00 0.00 N ATOM 518 CA TYR A 36 -0.578 -11.868 -3.037 1.00 0.00 C ATOM 519 C TYR A 36 -1.779 -12.518 -2.345 1.00 0.00 C ATOM 520 O TYR A 36 -2.903 -12.374 -2.780 1.00 0.00 O ATOM 521 CB TYR A 36 -0.113 -10.627 -2.272 1.00 0.00 C ATOM 522 CG TYR A 36 1.388 -10.669 -2.115 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.955 -11.292 -0.998 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.214 -10.092 -3.090 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.345 -11.339 -0.856 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.605 -10.138 -2.944 1.00 0.00 C ATOM 527 CZ TYR A 36 4.170 -10.763 -1.827 1.00 0.00 C ATOM 528 OH TYR A 36 5.541 -10.813 -1.684 1.00 0.00 O ATOM 0 H TYR A 36 -1.164 -10.355 -4.426 1.00 0.00 H new ATOM 0 HA TYR A 36 0.205 -12.624 -3.092 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.409 -9.724 -2.807 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.591 -10.589 -1.293 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.320 -11.736 -0.246 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.777 -9.612 -3.953 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.783 -11.821 0.006 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.242 -9.691 -3.693 1.00 0.00 H new ATOM 0 HH TYR A 36 5.945 -11.144 -2.513 1.00 0.00 H new ATOM 538 N THR A 37 -1.558 -13.242 -1.279 1.00 0.00 N ATOM 539 CA THR A 37 -2.717 -13.894 -0.591 1.00 0.00 C ATOM 540 C THR A 37 -3.022 -13.202 0.740 1.00 0.00 C ATOM 541 O THR A 37 -3.422 -13.830 1.700 1.00 0.00 O ATOM 542 CB THR A 37 -2.308 -15.354 -0.359 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.098 -15.903 0.685 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.829 -15.437 0.024 1.00 0.00 C ATOM 0 H THR A 37 -0.644 -13.410 -0.859 1.00 0.00 H new ATOM 0 HA THR A 37 -3.622 -13.825 -1.195 1.00 0.00 H new ATOM 0 HB THR A 37 -2.466 -15.917 -1.279 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.747 -15.235 0.990 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.553 -16.479 0.186 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.221 -15.021 -0.779 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.658 -14.870 0.939 1.00 0.00 H new ATOM 552 N GLY A 38 -2.846 -11.914 0.803 1.00 0.00 N ATOM 553 CA GLY A 38 -3.137 -11.190 2.071 1.00 0.00 C ATOM 554 C GLY A 38 -3.334 -9.702 1.779 1.00 0.00 C ATOM 555 O GLY A 38 -2.887 -9.192 0.770 1.00 0.00 O ATOM 0 H GLY A 38 -2.514 -11.331 0.034 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.032 -11.601 2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.317 -11.327 2.776 1.00 0.00 H new ATOM 559 N VAL A 39 -3.992 -8.998 2.658 1.00 0.00 N ATOM 560 CA VAL A 39 -4.210 -7.538 2.436 1.00 0.00 C ATOM 561 C VAL A 39 -3.031 -6.743 3.006 1.00 0.00 C ATOM 562 O VAL A 39 -3.176 -5.615 3.433 1.00 0.00 O ATOM 563 CB VAL A 39 -5.499 -7.209 3.194 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.220 -7.183 4.699 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.013 -5.838 2.749 1.00 0.00 C ATOM 0 H VAL A 39 -4.389 -9.369 3.521 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.287 -7.284 1.379 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.249 -7.970 2.979 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.139 -6.949 5.235 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.852 -8.158 5.018 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.469 -6.423 4.917 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.931 -5.601 3.287 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.260 -5.080 2.964 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.215 -5.855 1.678 1.00 0.00 H new ATOM 575 N ARG A 40 -1.867 -7.332 3.021 1.00 0.00 N ATOM 576 CA ARG A 40 -0.675 -6.626 3.568 1.00 0.00 C ATOM 577 C ARG A 40 0.577 -7.038 2.783 1.00 0.00 C ATOM 578 O ARG A 40 1.690 -6.884 3.245 1.00 0.00 O ATOM 579 CB ARG A 40 -0.599 -7.083 5.024 1.00 0.00 C ATOM 580 CG ARG A 40 0.656 -6.506 5.690 1.00 0.00 C ATOM 581 CD ARG A 40 1.534 -7.628 6.264 1.00 0.00 C ATOM 582 NE ARG A 40 1.352 -8.803 5.364 1.00 0.00 N ATOM 583 CZ ARG A 40 1.132 -9.984 5.877 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.070 -10.586 6.557 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.025 -10.562 5.710 1.00 0.00 N ATOM 0 H ARG A 40 -1.690 -8.276 2.676 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.743 -5.541 3.491 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.489 -6.758 5.563 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.578 -8.172 5.071 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.226 -5.928 4.963 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.368 -5.820 6.487 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.580 -7.324 6.300 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.238 -7.870 7.285 1.00 0.00 H new ATOM 0 HE ARG A 40 1.399 -8.685 4.352 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.975 -10.134 6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.898 -11.508 6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.758 -10.092 5.179 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.197 -11.484 6.110 1.00 0.00 H new ATOM 599 N CYS A 41 0.392 -7.550 1.590 1.00 0.00 N ATOM 600 CA CYS A 41 1.549 -7.978 0.738 1.00 0.00 C ATOM 601 C CYS A 41 2.724 -8.452 1.594 1.00 0.00 C ATOM 602 O CYS A 41 3.541 -7.671 2.040 1.00 0.00 O ATOM 603 CB CYS A 41 1.941 -6.749 -0.093 1.00 0.00 C ATOM 604 SG CYS A 41 2.090 -5.290 0.967 1.00 0.00 S ATOM 0 H CYS A 41 -0.524 -7.692 1.164 1.00 0.00 H new ATOM 0 HA CYS A 41 1.276 -8.820 0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.887 -6.934 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.192 -6.570 -0.865 1.00 0.00 H new ATOM 0 HG CYS A 41 2.290 -5.665 2.196 1.00 0.00 H new ATOM 609 N GLU A 42 2.809 -9.729 1.823 1.00 0.00 N ATOM 610 CA GLU A 42 3.927 -10.274 2.648 1.00 0.00 C ATOM 611 C GLU A 42 4.184 -11.736 2.284 1.00 0.00 C ATOM 612 O GLU A 42 5.312 -12.187 2.247 1.00 0.00 O ATOM 613 CB GLU A 42 3.454 -10.159 4.094 1.00 0.00 C ATOM 614 CG GLU A 42 4.553 -10.664 5.031 1.00 0.00 C ATOM 615 CD GLU A 42 4.171 -12.045 5.567 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.918 -12.922 4.758 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.137 -12.200 6.776 1.00 0.00 O ATOM 0 H GLU A 42 2.151 -10.426 1.474 1.00 0.00 H new ATOM 0 HA GLU A 42 4.859 -9.734 2.484 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.210 -9.122 4.327 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.543 -10.740 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.503 -10.719 4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.690 -9.967 5.857 1.00 0.00 H new ATOM 624 N HIS A 43 3.149 -12.481 2.001 1.00 0.00 N ATOM 625 CA HIS A 43 3.350 -13.907 1.625 1.00 0.00 C ATOM 626 C HIS A 43 2.764 -14.178 0.234 1.00 0.00 C ATOM 627 O HIS A 43 1.573 -14.040 -0.006 1.00 0.00 O ATOM 628 CB HIS A 43 2.643 -14.736 2.706 1.00 0.00 C ATOM 629 CG HIS A 43 1.210 -14.305 2.863 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.643 -13.131 3.292 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.154 -15.157 2.589 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.744 -13.252 3.289 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.985 -14.492 2.857 1.00 0.00 N flip ATOM 0 H HIS A 43 2.179 -12.165 2.014 1.00 0.00 H new ATOM 0 HA HIS A 43 4.407 -14.168 1.571 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.682 -15.793 2.443 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.166 -14.625 3.656 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.230 -16.171 2.226 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.469 -12.504 3.575 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -1.918 -14.887 2.744 1.00 0.00 H new ATOM 641 N PHE A 44 3.612 -14.557 -0.684 1.00 0.00 N ATOM 642 CA PHE A 44 3.158 -14.842 -2.075 1.00 0.00 C ATOM 643 C PHE A 44 2.546 -16.243 -2.149 1.00 0.00 C ATOM 644 O PHE A 44 3.228 -17.239 -2.011 1.00 0.00 O ATOM 645 CB PHE A 44 4.438 -14.758 -2.911 1.00 0.00 C ATOM 646 CG PHE A 44 4.110 -14.893 -4.380 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.236 -13.989 -4.993 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.691 -15.922 -5.131 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.941 -14.112 -6.356 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.396 -16.047 -6.494 1.00 0.00 C ATOM 651 CZ PHE A 44 3.522 -15.141 -7.107 1.00 0.00 C ATOM 0 H PHE A 44 4.612 -14.683 -0.527 1.00 0.00 H new ATOM 0 HA PHE A 44 2.392 -14.150 -2.425 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.939 -13.807 -2.728 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.130 -15.545 -2.611 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.788 -13.195 -4.414 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.367 -16.620 -4.659 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.266 -13.414 -6.828 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.843 -16.842 -7.072 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.296 -15.236 -8.159 1.00 0.00 H new ATOM 661 N PHE A 45 1.263 -16.322 -2.359 1.00 0.00 N ATOM 662 CA PHE A 45 0.594 -17.652 -2.436 1.00 0.00 C ATOM 663 C PHE A 45 0.931 -18.337 -3.769 1.00 0.00 C ATOM 664 O PHE A 45 1.014 -19.546 -3.854 1.00 0.00 O ATOM 665 CB PHE A 45 -0.903 -17.325 -2.303 1.00 0.00 C ATOM 666 CG PHE A 45 -1.716 -17.978 -3.401 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.744 -19.373 -3.521 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.439 -17.183 -4.294 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.498 -19.971 -4.539 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.193 -17.779 -5.312 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.222 -19.174 -5.434 1.00 0.00 C ATOM 0 H PHE A 45 0.645 -15.520 -2.481 1.00 0.00 H new ATOM 0 HA PHE A 45 0.917 -18.350 -1.663 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.265 -17.663 -1.332 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.045 -16.245 -2.338 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.185 -19.987 -2.830 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.416 -16.107 -4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.521 -21.047 -4.633 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.751 -17.164 -6.002 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.803 -19.635 -6.219 1.00 0.00 H new ATOM 681 N LEU A 46 1.122 -17.573 -4.809 1.00 0.00 N ATOM 682 CA LEU A 46 1.449 -18.181 -6.130 1.00 0.00 C ATOM 683 C LEU A 46 2.954 -18.440 -6.236 1.00 0.00 C ATOM 684 O LEU A 46 3.445 -18.519 -7.351 1.00 0.00 O ATOM 685 CB LEU A 46 1.008 -17.143 -7.161 1.00 0.00 C ATOM 686 CG LEU A 46 -0.516 -17.030 -7.149 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.919 -15.556 -7.202 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.090 -17.761 -8.364 1.00 0.00 C ATOM 689 OXT LEU A 46 3.590 -18.556 -5.201 1.00 0.00 O ATOM 0 H LEU A 46 1.066 -16.555 -4.802 1.00 0.00 H new ATOM 0 HA LEU A 46 0.953 -19.140 -6.279 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.457 -16.176 -6.934 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.354 -17.431 -8.154 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.907 -17.480 -6.236 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.006 -15.475 -7.193 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.510 -15.036 -6.336 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.529 -15.105 -8.114 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.177 -17.681 -8.357 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.699 -17.312 -9.277 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.803 -18.812 -8.325 1.00 0.00 H new TER 701 LEU A 46