USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 460 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 NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 SER OG : rot 180:sc= -0.0546 USER MOD Set 1.2: A 23 MET CE :methyl -168:sc= 0 (180deg=-0.198) USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 21 ASN : amide:sc= -4.78! C(o=-4.8!,f=-9.4!) USER MOD Set 3.1: A 10 THR OG1 : rot -10:sc= -1.79 USER MOD Set 3.2: A 31 GLN : amide:sc= -1.14 X(o=-2.9,f=-2.8) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 39:sc= 0.919 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.104 USER MOD Single : A 13 GLN : amide:sc= -0.0933 K(o=-0.093,f=-1.6!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -1.95 K(o=-2,f=-8.4!) USER MOD Single : A 38 HIS : no HE2:sc= -0.113 K(o=-0.11,f=-10!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0445 X(o=-0.044,f=-0.044) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 88:sc= 0.382 USER MOD Single : A 52 LYS NZ :NH3+ 162:sc= -0.0362 (180deg=-0.254) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 THR OG1 : rot -54:sc= 0.344 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.017 5.635 -7.818 1.00 0.00 N ATOM 2 CA GLY A 1 -23.166 6.748 -7.441 1.00 0.00 C ATOM 3 C GLY A 1 -22.035 6.329 -6.523 1.00 0.00 C ATOM 4 O GLY A 1 -22.110 6.518 -5.309 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.774 5.974 -8.445 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.451 4.918 -8.315 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.437 5.214 -6.965 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.750 7.204 -8.340 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.768 7.510 -6.946 1.00 0.00 H new ATOM 8 N SER A 2 -20.985 5.757 -7.103 1.00 0.00 N ATOM 9 CA SER A 2 -19.836 5.305 -6.328 1.00 0.00 C ATOM 10 C SER A 2 -18.883 6.462 -6.044 1.00 0.00 C ATOM 11 O SER A 2 -17.896 6.657 -6.754 1.00 0.00 O ATOM 12 CB SER A 2 -19.097 4.192 -7.073 1.00 0.00 C ATOM 13 OG SER A 2 -19.850 2.991 -7.073 1.00 0.00 O ATOM 0 H SER A 2 -20.906 5.596 -8.107 1.00 0.00 H new ATOM 0 HA SER A 2 -20.201 4.916 -5.377 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.903 4.504 -8.099 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.128 4.018 -6.605 1.00 0.00 H new ATOM 0 HG SER A 2 -19.357 2.296 -7.557 1.00 0.00 H new ATOM 19 N SER A 3 -19.185 7.228 -5.001 1.00 0.00 N ATOM 20 CA SER A 3 -18.359 8.369 -4.624 1.00 0.00 C ATOM 21 C SER A 3 -17.758 8.170 -3.236 1.00 0.00 C ATOM 22 O SER A 3 -18.279 8.677 -2.243 1.00 0.00 O ATOM 23 CB SER A 3 -19.184 9.656 -4.655 1.00 0.00 C ATOM 24 OG SER A 3 -20.247 9.603 -3.720 1.00 0.00 O ATOM 0 H SER A 3 -19.997 7.079 -4.401 1.00 0.00 H new ATOM 0 HA SER A 3 -17.546 8.450 -5.345 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.542 10.508 -4.433 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.584 9.811 -5.657 1.00 0.00 H new ATOM 0 HG SER A 3 -19.939 9.164 -2.899 1.00 0.00 H new ATOM 30 N GLY A 4 -16.657 7.427 -3.175 1.00 0.00 N ATOM 31 CA GLY A 4 -16.003 7.173 -1.904 1.00 0.00 C ATOM 32 C GLY A 4 -14.905 6.135 -2.015 1.00 0.00 C ATOM 33 O GLY A 4 -13.721 6.473 -2.035 1.00 0.00 O ATOM 0 H GLY A 4 -16.206 6.997 -3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.582 8.103 -1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.744 6.838 -1.178 1.00 0.00 H new ATOM 37 N SER A 5 -15.296 4.866 -2.086 1.00 0.00 N ATOM 38 CA SER A 5 -14.335 3.774 -2.190 1.00 0.00 C ATOM 39 C SER A 5 -14.947 2.579 -2.914 1.00 0.00 C ATOM 40 O SER A 5 -16.105 2.229 -2.688 1.00 0.00 O ATOM 41 CB SER A 5 -13.858 3.353 -0.799 1.00 0.00 C ATOM 42 OG SER A 5 -14.955 3.068 0.052 1.00 0.00 O ATOM 0 H SER A 5 -16.272 4.569 -2.073 1.00 0.00 H new ATOM 0 HA SER A 5 -13.481 4.128 -2.768 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.219 2.474 -0.881 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.252 4.147 -0.363 1.00 0.00 H new ATOM 0 HG SER A 5 -14.623 2.800 0.934 1.00 0.00 H new ATOM 48 N SER A 6 -14.160 1.958 -3.787 1.00 0.00 N ATOM 49 CA SER A 6 -14.624 0.804 -4.548 1.00 0.00 C ATOM 50 C SER A 6 -13.812 -0.440 -4.199 1.00 0.00 C ATOM 51 O SER A 6 -14.369 -1.498 -3.909 1.00 0.00 O ATOM 52 CB SER A 6 -14.528 1.085 -6.049 1.00 0.00 C ATOM 53 OG SER A 6 -13.186 1.317 -6.440 1.00 0.00 O ATOM 0 H SER A 6 -13.198 2.235 -3.985 1.00 0.00 H new ATOM 0 HA SER A 6 -15.666 0.622 -4.285 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.932 0.240 -6.607 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.138 1.953 -6.299 1.00 0.00 H new ATOM 0 HG SER A 6 -13.152 1.492 -7.404 1.00 0.00 H new ATOM 59 N GLY A 7 -12.490 -0.304 -4.230 1.00 0.00 N ATOM 60 CA GLY A 7 -11.621 -1.423 -3.915 1.00 0.00 C ATOM 61 C GLY A 7 -11.157 -2.163 -5.154 1.00 0.00 C ATOM 62 O GLY A 7 -11.058 -3.390 -5.153 1.00 0.00 O ATOM 0 H GLY A 7 -12.005 0.561 -4.468 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.752 -1.061 -3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.148 -2.115 -3.258 1.00 0.00 H new ATOM 66 N VAL A 8 -10.873 -1.415 -6.216 1.00 0.00 N ATOM 67 CA VAL A 8 -10.417 -2.008 -7.468 1.00 0.00 C ATOM 68 C VAL A 8 -9.138 -1.339 -7.959 1.00 0.00 C ATOM 69 O VAL A 8 -8.754 -0.275 -7.472 1.00 0.00 O ATOM 70 CB VAL A 8 -11.493 -1.899 -8.564 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.254 -2.935 -9.652 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.882 -2.056 -7.965 1.00 0.00 C ATOM 0 H VAL A 8 -10.951 -0.398 -6.234 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.219 -3.061 -7.266 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.427 -0.909 -9.016 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.024 -2.843 -10.418 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.274 -2.772 -10.101 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.292 -3.934 -9.218 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.630 -1.976 -8.754 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.963 -3.031 -7.485 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.050 -1.273 -7.226 1.00 0.00 H new ATOM 82 N CYS A 9 -8.481 -1.969 -8.926 1.00 0.00 N ATOM 83 CA CYS A 9 -7.244 -1.437 -9.485 1.00 0.00 C ATOM 84 C CYS A 9 -7.470 -0.051 -10.084 1.00 0.00 C ATOM 85 O CYS A 9 -8.607 0.352 -10.335 1.00 0.00 O ATOM 86 CB CYS A 9 -6.693 -2.383 -10.553 1.00 0.00 C ATOM 87 SG CYS A 9 -4.945 -2.092 -10.974 1.00 0.00 S ATOM 0 H CYS A 9 -8.785 -2.850 -9.340 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.517 -1.351 -8.677 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.806 -3.410 -10.206 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.295 -2.284 -11.456 1.00 0.00 H new ATOM 92 N THR A 10 -6.380 0.674 -10.312 1.00 0.00 N ATOM 93 CA THR A 10 -6.458 2.014 -10.880 1.00 0.00 C ATOM 94 C THR A 10 -5.906 2.041 -12.301 1.00 0.00 C ATOM 95 O THR A 10 -6.107 3.009 -13.036 1.00 0.00 O ATOM 96 CB THR A 10 -5.686 3.034 -10.022 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.228 3.069 -8.697 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.753 4.422 -10.640 1.00 0.00 C ATOM 0 H THR A 10 -5.432 0.356 -10.112 1.00 0.00 H new ATOM 0 HA THR A 10 -7.512 2.289 -10.897 1.00 0.00 H new ATOM 0 HB THR A 10 -4.642 2.723 -9.979 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.065 2.560 -8.673 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.201 5.125 -10.016 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.313 4.398 -11.637 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.793 4.739 -10.710 1.00 0.00 H new ATOM 106 N ILE A 11 -5.212 0.974 -12.682 1.00 0.00 N ATOM 107 CA ILE A 11 -4.633 0.876 -14.016 1.00 0.00 C ATOM 108 C ILE A 11 -5.589 0.182 -14.980 1.00 0.00 C ATOM 109 O ILE A 11 -5.902 0.708 -16.048 1.00 0.00 O ATOM 110 CB ILE A 11 -3.297 0.111 -13.995 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.292 0.821 -13.087 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.742 -0.024 -15.405 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.400 0.418 -11.633 1.00 0.00 C ATOM 0 H ILE A 11 -5.037 0.165 -12.086 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.453 1.895 -14.358 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.474 -0.889 -13.598 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.283 0.609 -13.440 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.439 1.898 -13.169 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.797 -0.567 -15.374 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.453 -0.569 -16.025 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.577 0.967 -15.827 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.657 0.961 -11.049 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.397 0.656 -11.263 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.223 -0.653 -11.538 1.00 0.00 H new ATOM 125 N CYS A 12 -6.052 -1.003 -14.595 1.00 0.00 N ATOM 126 CA CYS A 12 -6.974 -1.771 -15.423 1.00 0.00 C ATOM 127 C CYS A 12 -8.374 -1.778 -14.816 1.00 0.00 C ATOM 128 O CYS A 12 -9.336 -2.199 -15.457 1.00 0.00 O ATOM 129 CB CYS A 12 -6.470 -3.206 -15.588 1.00 0.00 C ATOM 130 SG CYS A 12 -6.291 -4.116 -14.020 1.00 0.00 S ATOM 0 H CYS A 12 -5.803 -1.452 -13.714 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.025 -1.296 -16.403 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.159 -3.750 -16.235 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.506 -3.185 -16.096 1.00 0.00 H new ATOM 135 N GLN A 13 -8.478 -1.308 -13.578 1.00 0.00 N ATOM 136 CA GLN A 13 -9.760 -1.260 -12.884 1.00 0.00 C ATOM 137 C GLN A 13 -10.385 -2.649 -12.801 1.00 0.00 C ATOM 138 O GLN A 13 -11.523 -2.853 -13.223 1.00 0.00 O ATOM 139 CB GLN A 13 -10.714 -0.300 -13.597 1.00 0.00 C ATOM 140 CG GLN A 13 -10.579 1.143 -13.138 1.00 0.00 C ATOM 141 CD GLN A 13 -11.352 1.425 -11.865 1.00 0.00 C ATOM 142 OE1 GLN A 13 -12.361 0.780 -11.582 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.880 2.394 -11.088 1.00 0.00 N ATOM 0 H GLN A 13 -7.690 -0.955 -13.034 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.584 -0.899 -11.871 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.531 -0.350 -14.670 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.739 -0.631 -13.432 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.526 1.372 -12.977 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.932 1.806 -13.928 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.040 2.903 -11.362 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.358 2.628 -10.218 1.00 0.00 H new ATOM 152 N GLU A 14 -9.634 -3.599 -12.255 1.00 0.00 N ATOM 153 CA GLU A 14 -10.116 -4.969 -12.118 1.00 0.00 C ATOM 154 C GLU A 14 -9.934 -5.469 -10.688 1.00 0.00 C ATOM 155 O GLU A 14 -8.901 -5.232 -10.063 1.00 0.00 O ATOM 156 CB GLU A 14 -9.378 -5.892 -13.090 1.00 0.00 C ATOM 157 CG GLU A 14 -9.496 -5.464 -14.544 1.00 0.00 C ATOM 158 CD GLU A 14 -9.493 -6.640 -15.500 1.00 0.00 C ATOM 159 OE1 GLU A 14 -10.235 -7.613 -15.246 1.00 0.00 O ATOM 160 OE2 GLU A 14 -8.749 -6.589 -16.502 1.00 0.00 O ATOM 0 H GLU A 14 -8.690 -3.446 -11.900 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.180 -4.978 -12.355 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.324 -5.928 -12.815 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.769 -6.904 -12.985 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.416 -4.894 -14.678 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.669 -4.798 -14.791 1.00 0.00 H new ATOM 167 N GLU A 15 -10.947 -6.162 -10.176 1.00 0.00 N ATOM 168 CA GLU A 15 -10.899 -6.694 -8.820 1.00 0.00 C ATOM 169 C GLU A 15 -10.165 -8.031 -8.785 1.00 0.00 C ATOM 170 O GLU A 15 -9.927 -8.594 -7.716 1.00 0.00 O ATOM 171 CB GLU A 15 -12.315 -6.863 -8.265 1.00 0.00 C ATOM 172 CG GLU A 15 -12.890 -5.591 -7.665 1.00 0.00 C ATOM 173 CD GLU A 15 -14.155 -5.842 -6.867 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.057 -6.435 -5.773 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.242 -5.445 -7.337 1.00 0.00 O ATOM 0 H GLU A 15 -11.810 -6.368 -10.680 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.354 -5.984 -8.198 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.971 -7.206 -9.065 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.307 -7.643 -7.503 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.143 -5.129 -7.019 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.104 -4.881 -8.464 1.00 0.00 H new ATOM 182 N TYR A 16 -9.808 -8.534 -9.962 1.00 0.00 N ATOM 183 CA TYR A 16 -9.104 -9.806 -10.068 1.00 0.00 C ATOM 184 C TYR A 16 -7.652 -9.664 -9.620 1.00 0.00 C ATOM 185 O TYR A 16 -6.945 -8.752 -10.048 1.00 0.00 O ATOM 186 CB TYR A 16 -9.156 -10.324 -11.506 1.00 0.00 C ATOM 187 CG TYR A 16 -7.976 -9.895 -12.348 1.00 0.00 C ATOM 188 CD1 TYR A 16 -6.695 -10.355 -12.069 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.141 -9.029 -13.422 1.00 0.00 C ATOM 190 CE1 TYR A 16 -5.613 -9.966 -12.834 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.065 -8.635 -14.194 1.00 0.00 C ATOM 192 CZ TYR A 16 -5.803 -9.106 -13.896 1.00 0.00 C ATOM 193 OH TYR A 16 -4.729 -8.715 -14.662 1.00 0.00 O ATOM 0 H TYR A 16 -9.995 -8.080 -10.856 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.600 -10.522 -9.413 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.203 -11.413 -11.489 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.074 -9.973 -11.977 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.543 -11.029 -11.239 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.127 -8.657 -13.657 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.624 -10.333 -12.602 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.211 -7.962 -15.026 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.035 -8.110 -15.369 1.00 0.00 H new ATOM 203 N SER A 17 -7.215 -10.573 -8.754 1.00 0.00 N ATOM 204 CA SER A 17 -5.850 -10.549 -8.244 1.00 0.00 C ATOM 205 C SER A 17 -5.324 -11.965 -8.032 1.00 0.00 C ATOM 206 O SER A 17 -5.907 -12.749 -7.284 1.00 0.00 O ATOM 207 CB SER A 17 -5.787 -9.767 -6.931 1.00 0.00 C ATOM 208 OG SER A 17 -6.661 -8.652 -6.959 1.00 0.00 O ATOM 0 H SER A 17 -7.787 -11.335 -8.391 1.00 0.00 H new ATOM 0 HA SER A 17 -5.221 -10.054 -8.984 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.054 -10.421 -6.101 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.766 -9.428 -6.754 1.00 0.00 H new ATOM 0 HG SER A 17 -6.603 -8.170 -6.108 1.00 0.00 H new ATOM 214 N GLU A 18 -4.217 -12.285 -8.696 1.00 0.00 N ATOM 215 CA GLU A 18 -3.613 -13.607 -8.580 1.00 0.00 C ATOM 216 C GLU A 18 -2.092 -13.520 -8.677 1.00 0.00 C ATOM 217 O GLU A 18 -1.543 -13.233 -9.739 1.00 0.00 O ATOM 218 CB GLU A 18 -4.152 -14.536 -9.670 1.00 0.00 C ATOM 219 CG GLU A 18 -3.393 -15.847 -9.783 1.00 0.00 C ATOM 220 CD GLU A 18 -3.943 -16.748 -10.872 1.00 0.00 C ATOM 221 OE1 GLU A 18 -5.175 -16.751 -11.075 1.00 0.00 O ATOM 222 OE2 GLU A 18 -3.139 -17.449 -11.522 1.00 0.00 O ATOM 0 H GLU A 18 -3.721 -11.647 -9.319 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.875 -14.014 -7.604 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.201 -14.750 -9.467 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.112 -14.019 -10.629 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.343 -15.638 -9.986 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.435 -16.370 -8.828 1.00 0.00 H new ATOM 229 N ALA A 19 -1.419 -13.771 -7.558 1.00 0.00 N ATOM 230 CA ALA A 19 0.037 -13.723 -7.516 1.00 0.00 C ATOM 231 C ALA A 19 0.646 -14.539 -8.651 1.00 0.00 C ATOM 232 O ALA A 19 0.074 -15.527 -9.114 1.00 0.00 O ATOM 233 CB ALA A 19 0.543 -14.224 -6.172 1.00 0.00 C ATOM 0 H ALA A 19 -1.859 -14.009 -6.669 1.00 0.00 H new ATOM 0 HA ALA A 19 0.346 -12.685 -7.644 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.632 -14.183 -6.155 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.143 -13.596 -5.376 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.217 -15.253 -6.021 1.00 0.00 H new ATOM 239 N PRO A 20 1.834 -14.120 -9.112 1.00 0.00 N ATOM 240 CA PRO A 20 2.523 -12.945 -8.569 1.00 0.00 C ATOM 241 C PRO A 20 1.815 -11.642 -8.923 1.00 0.00 C ATOM 242 O PRO A 20 2.265 -10.560 -8.550 1.00 0.00 O ATOM 243 CB PRO A 20 3.901 -13.004 -9.235 1.00 0.00 C ATOM 244 CG PRO A 20 3.679 -13.761 -10.499 1.00 0.00 C ATOM 245 CD PRO A 20 2.595 -14.759 -10.199 1.00 0.00 C ATOM 0 HA PRO A 20 2.559 -12.961 -7.480 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.287 -12.004 -9.435 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.628 -13.505 -8.596 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.381 -13.093 -11.307 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.593 -14.262 -10.820 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.969 -14.947 -11.071 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.007 -15.720 -9.890 1.00 0.00 H new ATOM 253 N ASN A 21 0.705 -11.755 -9.645 1.00 0.00 N ATOM 254 CA ASN A 21 -0.065 -10.584 -10.049 1.00 0.00 C ATOM 255 C ASN A 21 -1.094 -10.216 -8.985 1.00 0.00 C ATOM 256 O ASN A 21 -2.289 -10.131 -9.266 1.00 0.00 O ATOM 257 CB ASN A 21 -0.767 -10.846 -11.384 1.00 0.00 C ATOM 258 CG ASN A 21 -1.356 -9.584 -11.984 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.007 -8.472 -11.586 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.254 -9.751 -12.948 1.00 0.00 N ATOM 0 H ASN A 21 0.319 -12.644 -9.962 1.00 0.00 H new ATOM 0 HA ASN A 21 0.625 -9.748 -10.166 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.056 -11.281 -12.086 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.560 -11.580 -11.237 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.684 -8.939 -13.390 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.513 -10.691 -13.246 1.00 0.00 H new ATOM 267 N GLU A 22 -0.620 -9.998 -7.762 1.00 0.00 N ATOM 268 CA GLU A 22 -1.500 -9.638 -6.656 1.00 0.00 C ATOM 269 C GLU A 22 -1.791 -8.140 -6.656 1.00 0.00 C ATOM 270 O GLU A 22 -1.214 -7.386 -7.439 1.00 0.00 O ATOM 271 CB GLU A 22 -0.870 -10.046 -5.322 1.00 0.00 C ATOM 272 CG GLU A 22 -1.282 -11.431 -4.853 1.00 0.00 C ATOM 273 CD GLU A 22 -0.339 -11.998 -3.809 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.885 -11.786 -3.936 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.826 -12.653 -2.864 1.00 0.00 O ATOM 0 H GLU A 22 0.367 -10.064 -7.512 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.441 -10.173 -6.785 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.215 -10.012 -5.417 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.147 -9.317 -4.561 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.290 -11.386 -4.441 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.318 -12.105 -5.709 1.00 0.00 H new ATOM 282 N MET A 23 -2.691 -7.718 -5.774 1.00 0.00 N ATOM 283 CA MET A 23 -3.059 -6.311 -5.672 1.00 0.00 C ATOM 284 C MET A 23 -2.505 -5.695 -4.392 1.00 0.00 C ATOM 285 O MET A 23 -2.495 -6.332 -3.338 1.00 0.00 O ATOM 286 CB MET A 23 -4.580 -6.155 -5.710 1.00 0.00 C ATOM 287 CG MET A 23 -5.051 -4.726 -5.492 1.00 0.00 C ATOM 288 SD MET A 23 -6.845 -4.596 -5.373 1.00 0.00 S ATOM 289 CE MET A 23 -7.323 -4.955 -7.062 1.00 0.00 C ATOM 0 H MET A 23 -3.179 -8.330 -5.120 1.00 0.00 H new ATOM 0 HA MET A 23 -2.626 -5.786 -6.523 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.949 -6.507 -6.673 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.022 -6.795 -4.946 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.601 -4.335 -4.580 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.699 -4.102 -6.314 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.375 -4.707 -7.203 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.716 -4.362 -7.746 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.169 -6.015 -7.266 1.00 0.00 H new ATOM 299 N VAL A 24 -2.043 -4.452 -4.489 1.00 0.00 N ATOM 300 CA VAL A 24 -1.488 -3.751 -3.338 1.00 0.00 C ATOM 301 C VAL A 24 -2.155 -2.393 -3.147 1.00 0.00 C ATOM 302 O VAL A 24 -2.196 -1.576 -4.068 1.00 0.00 O ATOM 303 CB VAL A 24 0.032 -3.547 -3.484 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.605 -2.889 -2.239 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.723 -4.874 -3.762 1.00 0.00 C ATOM 0 H VAL A 24 -2.042 -3.910 -5.353 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.682 -4.374 -2.465 1.00 0.00 H new ATOM 0 HB VAL A 24 0.212 -2.885 -4.331 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.680 -2.753 -2.361 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.131 -1.919 -2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.415 -3.523 -1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.796 -4.711 -3.862 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.536 -5.562 -2.937 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.333 -5.301 -4.686 1.00 0.00 H new ATOM 315 N ILE A 25 -2.676 -2.160 -1.947 1.00 0.00 N ATOM 316 CA ILE A 25 -3.340 -0.900 -1.636 1.00 0.00 C ATOM 317 C ILE A 25 -2.355 0.115 -1.066 1.00 0.00 C ATOM 318 O ILE A 25 -1.548 -0.209 -0.193 1.00 0.00 O ATOM 319 CB ILE A 25 -4.489 -1.104 -0.631 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.542 -2.051 -1.211 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.116 0.234 -0.265 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.315 -1.458 -2.368 1.00 0.00 C ATOM 0 H ILE A 25 -2.651 -2.826 -1.175 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.749 -0.519 -2.572 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.084 -1.554 0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.052 -2.967 -1.543 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.241 -2.331 -0.423 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.927 0.074 0.446 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.361 0.879 0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.510 0.709 -1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.043 -2.184 -2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.833 -0.558 -2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.626 -1.204 -3.174 1.00 0.00 H new ATOM 334 N CYS A 26 -2.427 1.345 -1.563 1.00 0.00 N ATOM 335 CA CYS A 26 -1.543 2.409 -1.103 1.00 0.00 C ATOM 336 C CYS A 26 -2.007 2.957 0.243 1.00 0.00 C ATOM 337 O CYS A 26 -3.200 3.167 0.462 1.00 0.00 O ATOM 338 CB CYS A 26 -1.490 3.537 -2.135 1.00 0.00 C ATOM 339 SG CYS A 26 -0.461 4.955 -1.634 1.00 0.00 S ATOM 0 H CYS A 26 -3.089 1.630 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.544 1.991 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.107 3.138 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.504 3.887 -2.327 1.00 0.00 H new ATOM 344 N ASP A 27 -1.055 3.188 1.141 1.00 0.00 N ATOM 345 CA ASP A 27 -1.365 3.714 2.466 1.00 0.00 C ATOM 346 C ASP A 27 -1.784 5.178 2.385 1.00 0.00 C ATOM 347 O ASP A 27 -2.626 5.638 3.157 1.00 0.00 O ATOM 348 CB ASP A 27 -0.156 3.567 3.391 1.00 0.00 C ATOM 349 CG ASP A 27 -0.478 3.936 4.826 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.633 3.721 5.250 1.00 0.00 O ATOM 351 OD2 ASP A 27 0.426 4.439 5.526 1.00 0.00 O ATOM 0 H ASP A 27 -0.063 3.019 0.976 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.197 3.139 2.873 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.203 2.538 3.355 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.654 4.200 3.029 1.00 0.00 H new ATOM 356 N LYS A 28 -1.191 5.907 1.445 1.00 0.00 N ATOM 357 CA LYS A 28 -1.502 7.320 1.262 1.00 0.00 C ATOM 358 C LYS A 28 -2.822 7.494 0.517 1.00 0.00 C ATOM 359 O LYS A 28 -3.831 7.885 1.104 1.00 0.00 O ATOM 360 CB LYS A 28 -0.376 8.016 0.496 1.00 0.00 C ATOM 361 CG LYS A 28 -0.593 9.509 0.317 1.00 0.00 C ATOM 362 CD LYS A 28 0.725 10.263 0.275 1.00 0.00 C ATOM 363 CE LYS A 28 0.506 11.768 0.277 1.00 0.00 C ATOM 364 NZ LYS A 28 0.346 12.305 1.657 1.00 0.00 N ATOM 0 H LYS A 28 -0.492 5.542 0.798 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.598 7.776 2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.564 7.855 1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.275 7.552 -0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.146 9.689 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.205 9.889 1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.334 9.982 1.134 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.281 9.976 -0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.350 12.258 -0.207 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.381 12.006 -0.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.199 13.334 1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.475 11.856 2.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.202 12.100 2.211 1.00 0.00 H new ATOM 378 N CYS A 29 -2.807 7.201 -0.779 1.00 0.00 N ATOM 379 CA CYS A 29 -4.003 7.325 -1.604 1.00 0.00 C ATOM 380 C CYS A 29 -5.104 6.392 -1.109 1.00 0.00 C ATOM 381 O CYS A 29 -6.154 6.842 -0.651 1.00 0.00 O ATOM 382 CB CYS A 29 -3.673 7.012 -3.065 1.00 0.00 C ATOM 383 SG CYS A 29 -2.189 7.863 -3.691 1.00 0.00 S ATOM 0 H CYS A 29 -1.980 6.876 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.361 8.352 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.534 5.936 -3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.526 7.287 -3.686 1.00 0.00 H new ATOM 388 N GLY A 30 -4.857 5.089 -1.206 1.00 0.00 N ATOM 389 CA GLY A 30 -5.836 4.113 -0.764 1.00 0.00 C ATOM 390 C GLY A 30 -6.272 3.184 -1.879 1.00 0.00 C ATOM 391 O GLY A 30 -6.957 2.191 -1.635 1.00 0.00 O ATOM 0 H GLY A 30 -3.996 4.692 -1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.415 3.525 0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.708 4.632 -0.366 1.00 0.00 H new ATOM 395 N GLN A 31 -5.875 3.507 -3.106 1.00 0.00 N ATOM 396 CA GLN A 31 -6.232 2.693 -4.263 1.00 0.00 C ATOM 397 C GLN A 31 -5.301 1.492 -4.391 1.00 0.00 C ATOM 398 O GLN A 31 -4.183 1.503 -3.878 1.00 0.00 O ATOM 399 CB GLN A 31 -6.178 3.534 -5.540 1.00 0.00 C ATOM 400 CG GLN A 31 -7.406 4.408 -5.745 1.00 0.00 C ATOM 401 CD GLN A 31 -7.470 5.007 -7.136 1.00 0.00 C ATOM 402 OE1 GLN A 31 -6.617 5.809 -7.518 1.00 0.00 O ATOM 403 NE2 GLN A 31 -8.483 4.620 -7.901 1.00 0.00 N ATOM 0 H GLN A 31 -5.307 4.325 -3.325 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.249 2.328 -4.120 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.292 4.168 -5.511 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.067 2.871 -6.398 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.303 3.815 -5.567 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.403 5.211 -5.008 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.167 3.953 -7.543 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.578 4.989 -8.847 1.00 0.00 H new ATOM 412 N GLY A 32 -5.771 0.457 -5.080 1.00 0.00 N ATOM 413 CA GLY A 32 -4.968 -0.738 -5.264 1.00 0.00 C ATOM 414 C GLY A 32 -4.252 -0.757 -6.600 1.00 0.00 C ATOM 415 O GLY A 32 -4.733 -0.183 -7.577 1.00 0.00 O ATOM 0 H GLY A 32 -6.693 0.424 -5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.234 -0.806 -4.461 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.608 -1.617 -5.186 1.00 0.00 H new ATOM 419 N TYR A 33 -3.099 -1.415 -6.642 1.00 0.00 N ATOM 420 CA TYR A 33 -2.313 -1.502 -7.867 1.00 0.00 C ATOM 421 C TYR A 33 -1.726 -2.900 -8.040 1.00 0.00 C ATOM 422 O TYR A 33 -0.838 -3.310 -7.291 1.00 0.00 O ATOM 423 CB TYR A 33 -1.191 -0.463 -7.853 1.00 0.00 C ATOM 424 CG TYR A 33 -1.681 0.956 -7.680 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.310 1.357 -6.507 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.518 1.897 -8.689 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.760 2.653 -6.345 1.00 0.00 C ATOM 428 CE2 TYR A 33 -1.964 3.195 -8.535 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.585 3.568 -7.361 1.00 0.00 C ATOM 430 OH TYR A 33 -3.032 4.860 -7.205 1.00 0.00 O ATOM 0 H TYR A 33 -2.688 -1.896 -5.842 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.975 -1.300 -8.709 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.498 -0.700 -7.046 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.630 -0.534 -8.785 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.449 0.643 -5.709 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.034 1.608 -9.610 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.246 2.948 -5.427 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.827 3.914 -9.329 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.829 5.376 -8.013 1.00 0.00 H new ATOM 440 N HIS A 34 -2.229 -3.627 -9.033 1.00 0.00 N ATOM 441 CA HIS A 34 -1.754 -4.979 -9.306 1.00 0.00 C ATOM 442 C HIS A 34 -0.237 -5.001 -9.460 1.00 0.00 C ATOM 443 O HIS A 34 0.372 -4.003 -9.845 1.00 0.00 O ATOM 444 CB HIS A 34 -2.415 -5.528 -10.571 1.00 0.00 C ATOM 445 CG HIS A 34 -3.881 -5.793 -10.413 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.822 -5.387 -11.335 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.565 -6.430 -9.435 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.023 -5.761 -10.930 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.894 -6.396 -9.779 1.00 0.00 N ATOM 0 H HIS A 34 -2.964 -3.303 -9.661 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.024 -5.611 -8.460 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.268 -4.819 -11.385 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.916 -6.453 -10.860 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.144 -6.881 -8.549 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -6.951 -5.579 -11.451 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.658 -6.796 -9.234 1.00 0.00 H new ATOM 457 N GLN A 35 0.368 -6.145 -9.157 1.00 0.00 N ATOM 458 CA GLN A 35 1.814 -6.296 -9.261 1.00 0.00 C ATOM 459 C GLN A 35 2.269 -6.197 -10.713 1.00 0.00 C ATOM 460 O GLN A 35 3.394 -5.783 -10.995 1.00 0.00 O ATOM 461 CB GLN A 35 2.253 -7.636 -8.667 1.00 0.00 C ATOM 462 CG GLN A 35 2.100 -7.710 -7.156 1.00 0.00 C ATOM 463 CD GLN A 35 2.883 -8.857 -6.547 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.305 -9.818 -6.039 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.207 -8.761 -6.594 1.00 0.00 N ATOM 0 H GLN A 35 -0.121 -6.981 -8.837 1.00 0.00 H new ATOM 0 HA GLN A 35 2.279 -5.487 -8.698 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.668 -8.435 -9.123 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.296 -7.815 -8.928 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.434 -6.771 -6.714 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.045 -7.822 -6.906 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.644 -7.946 -7.025 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.786 -9.502 -6.199 1.00 0.00 H new ATOM 474 N LEU A 36 1.388 -6.579 -11.631 1.00 0.00 N ATOM 475 CA LEU A 36 1.699 -6.534 -13.055 1.00 0.00 C ATOM 476 C LEU A 36 1.327 -5.180 -13.651 1.00 0.00 C ATOM 477 O LEU A 36 1.778 -4.824 -14.741 1.00 0.00 O ATOM 478 CB LEU A 36 0.958 -7.650 -13.795 1.00 0.00 C ATOM 479 CG LEU A 36 1.465 -9.071 -13.546 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.676 -10.072 -14.377 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.951 -9.170 -13.859 1.00 0.00 C ATOM 0 H LEU A 36 0.453 -6.923 -11.414 1.00 0.00 H new ATOM 0 HA LEU A 36 2.773 -6.680 -13.172 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.095 -7.607 -13.516 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.013 -7.448 -14.865 1.00 0.00 H new ATOM 0 HG LEU A 36 1.319 -9.309 -12.492 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.050 -11.078 -14.187 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.378 -10.020 -14.105 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.790 -9.836 -15.435 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.294 -10.188 -13.676 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.121 -8.912 -14.904 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.504 -8.481 -13.221 1.00 0.00 H new ATOM 493 N CYS A 37 0.505 -4.427 -12.928 1.00 0.00 N ATOM 494 CA CYS A 37 0.074 -3.111 -13.383 1.00 0.00 C ATOM 495 C CYS A 37 1.033 -2.027 -12.900 1.00 0.00 C ATOM 496 O CYS A 37 1.591 -1.275 -13.700 1.00 0.00 O ATOM 497 CB CYS A 37 -1.342 -2.814 -12.884 1.00 0.00 C ATOM 498 SG CYS A 37 -2.643 -3.772 -13.724 1.00 0.00 S ATOM 0 H CYS A 37 0.124 -4.706 -12.024 1.00 0.00 H new ATOM 0 HA CYS A 37 0.075 -3.113 -14.473 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.389 -3.018 -11.814 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.546 -1.751 -13.015 1.00 0.00 H new ATOM 503 N HIS A 38 1.221 -1.953 -11.587 1.00 0.00 N ATOM 504 CA HIS A 38 2.114 -0.962 -10.996 1.00 0.00 C ATOM 505 C HIS A 38 3.510 -1.059 -11.604 1.00 0.00 C ATOM 506 O HIS A 38 4.071 -2.149 -11.729 1.00 0.00 O ATOM 507 CB HIS A 38 2.190 -1.151 -9.481 1.00 0.00 C ATOM 508 CG HIS A 38 2.866 -0.020 -8.769 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.231 0.173 -8.788 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.356 0.983 -8.017 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.532 1.244 -8.076 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.412 1.755 -7.598 1.00 0.00 N ATOM 0 H HIS A 38 0.767 -2.567 -10.911 1.00 0.00 H new ATOM 0 HA HIS A 38 1.711 0.028 -11.210 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.180 -1.266 -9.086 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.724 -2.076 -9.265 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.903 -0.419 -9.276 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.313 1.146 -7.789 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.525 1.635 -7.913 1.00 0.00 H new ATOM 520 N THR A 39 4.068 0.087 -11.980 1.00 0.00 N ATOM 521 CA THR A 39 5.397 0.132 -12.576 1.00 0.00 C ATOM 522 C THR A 39 6.357 0.948 -11.718 1.00 0.00 C ATOM 523 O THR A 39 6.118 2.117 -11.417 1.00 0.00 O ATOM 524 CB THR A 39 5.358 0.731 -13.994 1.00 0.00 C ATOM 525 OG1 THR A 39 4.450 -0.012 -14.815 1.00 0.00 O ATOM 526 CG2 THR A 39 6.742 0.723 -14.624 1.00 0.00 C ATOM 0 H THR A 39 3.619 0.998 -11.882 1.00 0.00 H new ATOM 0 HA THR A 39 5.751 -0.897 -12.635 1.00 0.00 H new ATOM 0 HB THR A 39 5.017 1.764 -13.919 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.430 0.376 -15.715 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.689 1.151 -15.625 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.424 1.314 -14.012 1.00 0.00 H new ATOM 0 HG23 THR A 39 7.107 -0.302 -14.687 1.00 0.00 H new ATOM 534 N PRO A 40 7.471 0.319 -11.314 1.00 0.00 N ATOM 535 CA PRO A 40 7.767 -1.073 -11.665 1.00 0.00 C ATOM 536 C PRO A 40 6.839 -2.058 -10.962 1.00 0.00 C ATOM 537 O PRO A 40 6.034 -1.671 -10.115 1.00 0.00 O ATOM 538 CB PRO A 40 9.208 -1.261 -11.187 1.00 0.00 C ATOM 539 CG PRO A 40 9.380 -0.258 -10.098 1.00 0.00 C ATOM 540 CD PRO A 40 8.528 0.919 -10.482 1.00 0.00 C ATOM 0 HA PRO A 40 7.629 -1.263 -12.729 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.375 -2.274 -10.822 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.919 -1.093 -11.996 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.069 -0.668 -9.137 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.426 0.033 -9.997 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.115 1.419 -9.606 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.099 1.665 -11.034 1.00 0.00 H new ATOM 548 N HIS A 41 6.957 -3.333 -11.319 1.00 0.00 N ATOM 549 CA HIS A 41 6.128 -4.374 -10.721 1.00 0.00 C ATOM 550 C HIS A 41 6.414 -4.504 -9.228 1.00 0.00 C ATOM 551 O HIS A 41 7.522 -4.863 -8.827 1.00 0.00 O ATOM 552 CB HIS A 41 6.373 -5.713 -11.417 1.00 0.00 C ATOM 553 CG HIS A 41 6.275 -5.638 -12.910 1.00 0.00 C ATOM 554 ND1 HIS A 41 7.146 -6.293 -13.755 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.402 -4.980 -13.709 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.813 -6.041 -15.008 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.758 -5.247 -15.008 1.00 0.00 N ATOM 0 H HIS A 41 7.618 -3.670 -12.019 1.00 0.00 H new ATOM 0 HA HIS A 41 5.083 -4.092 -10.850 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.363 -6.080 -11.144 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.650 -6.442 -11.050 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.579 -4.360 -13.385 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.318 -6.420 -15.884 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.285 -4.890 -15.838 1.00 0.00 H new ATOM 565 N ILE A 42 5.409 -4.210 -8.410 1.00 0.00 N ATOM 566 CA ILE A 42 5.553 -4.295 -6.962 1.00 0.00 C ATOM 567 C ILE A 42 6.123 -5.646 -6.545 1.00 0.00 C ATOM 568 O ILE A 42 5.839 -6.670 -7.167 1.00 0.00 O ATOM 569 CB ILE A 42 4.205 -4.076 -6.249 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.616 -2.716 -6.630 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.381 -4.180 -4.741 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.115 -2.640 -6.464 1.00 0.00 C ATOM 0 H ILE A 42 4.486 -3.911 -8.725 1.00 0.00 H new ATOM 0 HA ILE A 42 6.244 -3.505 -6.666 1.00 0.00 H new ATOM 0 HB ILE A 42 3.511 -4.853 -6.569 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.081 -1.943 -6.017 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.870 -2.497 -7.667 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.420 -4.023 -4.251 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.761 -5.169 -4.486 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.088 -3.422 -4.404 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.767 -1.648 -6.752 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.640 -3.389 -7.097 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.854 -2.828 -5.422 1.00 0.00 H new ATOM 584 N ASP A 43 6.926 -5.642 -5.487 1.00 0.00 N ATOM 585 CA ASP A 43 7.534 -6.868 -4.983 1.00 0.00 C ATOM 586 C ASP A 43 6.564 -7.625 -4.082 1.00 0.00 C ATOM 587 O ASP A 43 5.695 -7.027 -3.447 1.00 0.00 O ATOM 588 CB ASP A 43 8.818 -6.548 -4.217 1.00 0.00 C ATOM 589 CG ASP A 43 10.005 -6.339 -5.137 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.931 -5.447 -6.007 1.00 0.00 O ATOM 591 OD2 ASP A 43 11.008 -7.069 -4.987 1.00 0.00 O ATOM 0 H ASP A 43 7.171 -4.803 -4.961 1.00 0.00 H new ATOM 0 HA ASP A 43 7.778 -7.501 -5.836 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.665 -5.651 -3.616 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.037 -7.361 -3.525 1.00 0.00 H new ATOM 596 N SER A 44 6.718 -8.944 -4.031 1.00 0.00 N ATOM 597 CA SER A 44 5.853 -9.784 -3.211 1.00 0.00 C ATOM 598 C SER A 44 6.160 -9.597 -1.729 1.00 0.00 C ATOM 599 O SER A 44 5.253 -9.485 -0.905 1.00 0.00 O ATOM 600 CB SER A 44 6.020 -11.255 -3.597 1.00 0.00 C ATOM 601 OG SER A 44 4.944 -12.037 -3.107 1.00 0.00 O ATOM 0 H SER A 44 7.434 -9.454 -4.548 1.00 0.00 H new ATOM 0 HA SER A 44 4.821 -9.484 -3.391 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.075 -11.345 -4.682 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.961 -11.634 -3.198 1.00 0.00 H new ATOM 0 HG SER A 44 5.074 -12.973 -3.368 1.00 0.00 H new ATOM 607 N SER A 45 7.447 -9.565 -1.398 1.00 0.00 N ATOM 608 CA SER A 45 7.876 -9.395 -0.014 1.00 0.00 C ATOM 609 C SER A 45 7.054 -8.314 0.681 1.00 0.00 C ATOM 610 O SER A 45 6.611 -8.489 1.816 1.00 0.00 O ATOM 611 CB SER A 45 9.362 -9.035 0.041 1.00 0.00 C ATOM 612 OG SER A 45 10.170 -10.199 0.006 1.00 0.00 O ATOM 0 H SER A 45 8.210 -9.654 -2.068 1.00 0.00 H new ATOM 0 HA SER A 45 7.718 -10.339 0.508 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.614 -8.388 -0.799 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.570 -8.472 0.951 1.00 0.00 H new ATOM 0 HG SER A 45 11.115 -9.942 0.041 1.00 0.00 H new ATOM 618 N VAL A 46 6.854 -7.196 -0.009 1.00 0.00 N ATOM 619 CA VAL A 46 6.084 -6.086 0.540 1.00 0.00 C ATOM 620 C VAL A 46 4.710 -6.549 1.011 1.00 0.00 C ATOM 621 O VAL A 46 4.289 -6.243 2.127 1.00 0.00 O ATOM 622 CB VAL A 46 5.907 -4.959 -0.495 1.00 0.00 C ATOM 623 CG1 VAL A 46 5.029 -3.851 0.066 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.261 -4.413 -0.924 1.00 0.00 C ATOM 0 H VAL A 46 7.215 -7.035 -0.949 1.00 0.00 H new ATOM 0 HA VAL A 46 6.646 -5.702 1.391 1.00 0.00 H new ATOM 0 HB VAL A 46 5.412 -5.371 -1.374 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.916 -3.064 -0.680 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.049 -4.256 0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.492 -3.438 0.962 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.117 -3.618 -1.655 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.785 -4.016 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.851 -5.213 -1.370 1.00 0.00 H new ATOM 634 N ILE A 47 4.016 -7.290 0.153 1.00 0.00 N ATOM 635 CA ILE A 47 2.690 -7.797 0.482 1.00 0.00 C ATOM 636 C ILE A 47 2.728 -8.661 1.738 1.00 0.00 C ATOM 637 O ILE A 47 2.160 -8.300 2.769 1.00 0.00 O ATOM 638 CB ILE A 47 2.100 -8.622 -0.677 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.002 -7.768 -1.943 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.733 -9.170 -0.295 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.889 -8.580 -3.213 1.00 0.00 C ATOM 0 H ILE A 47 4.350 -7.552 -0.774 1.00 0.00 H new ATOM 0 HA ILE A 47 2.055 -6.929 0.660 1.00 0.00 H new ATOM 0 HB ILE A 47 2.764 -9.463 -0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.135 -7.112 -1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.881 -7.127 -2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.329 -9.751 -1.124 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.830 -9.809 0.583 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.060 -8.343 -0.069 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.824 -7.909 -4.069 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.768 -9.217 -3.317 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.994 -9.201 -3.169 1.00 0.00 H new ATOM 653 N ASP A 48 3.401 -9.802 1.645 1.00 0.00 N ATOM 654 CA ASP A 48 3.516 -10.716 2.775 1.00 0.00 C ATOM 655 C ASP A 48 3.918 -9.967 4.042 1.00 0.00 C ATOM 656 O ASP A 48 3.396 -10.233 5.124 1.00 0.00 O ATOM 657 CB ASP A 48 4.539 -11.812 2.470 1.00 0.00 C ATOM 658 CG ASP A 48 3.908 -13.027 1.817 1.00 0.00 C ATOM 659 OD1 ASP A 48 3.668 -12.985 0.592 1.00 0.00 O ATOM 660 OD2 ASP A 48 3.655 -14.019 2.531 1.00 0.00 O ATOM 0 H ASP A 48 3.875 -10.116 0.798 1.00 0.00 H new ATOM 0 HA ASP A 48 2.541 -11.175 2.940 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.312 -11.411 1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.030 -12.114 3.395 1.00 0.00 H new ATOM 665 N SER A 49 4.850 -9.030 3.898 1.00 0.00 N ATOM 666 CA SER A 49 5.326 -8.246 5.032 1.00 0.00 C ATOM 667 C SER A 49 4.241 -7.295 5.528 1.00 0.00 C ATOM 668 O SER A 49 3.159 -7.212 4.947 1.00 0.00 O ATOM 669 CB SER A 49 6.575 -7.453 4.642 1.00 0.00 C ATOM 670 OG SER A 49 7.691 -8.311 4.474 1.00 0.00 O ATOM 0 H SER A 49 5.290 -8.795 3.008 1.00 0.00 H new ATOM 0 HA SER A 49 5.578 -8.935 5.838 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.389 -6.907 3.717 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.794 -6.712 5.411 1.00 0.00 H new ATOM 0 HG SER A 49 7.715 -8.640 3.551 1.00 0.00 H new ATOM 676 N ASP A 50 4.539 -6.579 6.607 1.00 0.00 N ATOM 677 CA ASP A 50 3.591 -5.632 7.182 1.00 0.00 C ATOM 678 C ASP A 50 3.965 -4.199 6.819 1.00 0.00 C ATOM 679 O ASP A 50 3.108 -3.317 6.769 1.00 0.00 O ATOM 680 CB ASP A 50 3.539 -5.789 8.703 1.00 0.00 C ATOM 681 CG ASP A 50 2.508 -6.808 9.145 1.00 0.00 C ATOM 682 OD1 ASP A 50 1.300 -6.503 9.063 1.00 0.00 O ATOM 683 OD2 ASP A 50 2.908 -7.911 9.574 1.00 0.00 O ATOM 0 H ASP A 50 5.430 -6.637 7.101 1.00 0.00 H new ATOM 0 HA ASP A 50 2.606 -5.847 6.768 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.521 -6.089 9.068 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.311 -4.825 9.157 1.00 0.00 H new ATOM 688 N GLU A 51 5.251 -3.974 6.566 1.00 0.00 N ATOM 689 CA GLU A 51 5.739 -2.647 6.209 1.00 0.00 C ATOM 690 C GLU A 51 4.805 -1.976 5.206 1.00 0.00 C ATOM 691 O GLU A 51 4.420 -2.575 4.201 1.00 0.00 O ATOM 692 CB GLU A 51 7.151 -2.738 5.627 1.00 0.00 C ATOM 693 CG GLU A 51 8.248 -2.628 6.672 1.00 0.00 C ATOM 694 CD GLU A 51 9.564 -3.214 6.199 1.00 0.00 C ATOM 695 OE1 GLU A 51 9.534 -4.143 5.364 1.00 0.00 O ATOM 696 OE2 GLU A 51 10.624 -2.744 6.662 1.00 0.00 O ATOM 0 H GLU A 51 5.973 -4.693 6.602 1.00 0.00 H new ATOM 0 HA GLU A 51 5.766 -2.042 7.115 1.00 0.00 H new ATOM 0 HB2 GLU A 51 7.257 -3.686 5.099 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.283 -1.946 4.889 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.394 -1.579 6.932 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.932 -3.140 7.581 1.00 0.00 H new ATOM 703 N LYS A 52 4.443 -0.729 5.486 1.00 0.00 N ATOM 704 CA LYS A 52 3.555 0.026 4.610 1.00 0.00 C ATOM 705 C LYS A 52 4.199 0.250 3.245 1.00 0.00 C ATOM 706 O LYS A 52 5.418 0.383 3.138 1.00 0.00 O ATOM 707 CB LYS A 52 3.201 1.372 5.246 1.00 0.00 C ATOM 708 CG LYS A 52 4.357 2.358 5.266 1.00 0.00 C ATOM 709 CD LYS A 52 5.322 2.063 6.402 1.00 0.00 C ATOM 710 CE LYS A 52 6.144 3.290 6.767 1.00 0.00 C ATOM 711 NZ LYS A 52 5.319 4.328 7.445 1.00 0.00 N ATOM 0 H LYS A 52 4.751 -0.219 6.314 1.00 0.00 H new ATOM 0 HA LYS A 52 2.643 -0.554 4.471 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.367 1.814 4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.860 1.203 6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.889 2.316 4.315 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.970 3.372 5.370 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.765 1.724 7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.988 1.250 6.113 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.966 2.996 7.420 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.588 3.711 5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.942 4.996 7.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.756 4.841 6.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.682 3.873 8.130 1.00 0.00 H new ATOM 725 N TRP A 53 3.372 0.293 2.207 1.00 0.00 N ATOM 726 CA TRP A 53 3.862 0.503 0.849 1.00 0.00 C ATOM 727 C TRP A 53 3.114 1.645 0.171 1.00 0.00 C ATOM 728 O TRP A 53 1.897 1.773 0.311 1.00 0.00 O ATOM 729 CB TRP A 53 3.713 -0.779 0.027 1.00 0.00 C ATOM 730 CG TRP A 53 3.859 -0.559 -1.448 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.975 -0.779 -2.203 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.854 -0.074 -2.345 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.725 -0.460 -3.516 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.431 -0.026 -3.630 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.523 0.322 -2.190 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.721 0.403 -4.748 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.821 0.748 -3.301 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.420 0.785 -4.567 1.00 0.00 C ATOM 0 H TRP A 53 2.360 0.185 2.279 1.00 0.00 H new ATOM 0 HA TRP A 53 4.918 0.769 0.907 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.460 -1.501 0.355 1.00 0.00 H new ATOM 0 HB3 TRP A 53 2.736 -1.219 0.227 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.916 -1.149 -1.824 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.395 -0.534 -4.282 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.051 0.296 -1.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.181 0.433 -5.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.208 1.058 -3.192 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.844 1.121 -5.416 1.00 0.00 H new ATOM 749 N LEU A 54 3.848 2.474 -0.563 1.00 0.00 N ATOM 750 CA LEU A 54 3.253 3.607 -1.264 1.00 0.00 C ATOM 751 C LEU A 54 3.259 3.379 -2.772 1.00 0.00 C ATOM 752 O LEU A 54 4.097 2.645 -3.296 1.00 0.00 O ATOM 753 CB LEU A 54 4.010 4.893 -0.928 1.00 0.00 C ATOM 754 CG LEU A 54 3.785 5.459 0.474 1.00 0.00 C ATOM 755 CD1 LEU A 54 2.373 6.009 0.607 1.00 0.00 C ATOM 756 CD2 LEU A 54 4.044 4.392 1.528 1.00 0.00 C ATOM 0 H LEU A 54 4.856 2.383 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 54 2.219 3.704 -0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.076 4.707 -1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.730 5.656 -1.655 1.00 0.00 H new ATOM 0 HG LEU A 54 4.489 6.276 0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.231 6.408 1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.222 6.804 -0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.653 5.210 0.428 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.879 4.813 2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.365 3.554 1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.074 4.044 1.448 1.00 0.00 H new ATOM 768 N CYS A 55 2.319 4.013 -3.464 1.00 0.00 N ATOM 769 CA CYS A 55 2.215 3.881 -4.913 1.00 0.00 C ATOM 770 C CYS A 55 3.271 4.731 -5.613 1.00 0.00 C ATOM 771 O CYS A 55 3.943 5.548 -4.983 1.00 0.00 O ATOM 772 CB CYS A 55 0.819 4.292 -5.384 1.00 0.00 C ATOM 773 SG CYS A 55 0.502 6.084 -5.297 1.00 0.00 S ATOM 0 H CYS A 55 1.618 4.624 -3.045 1.00 0.00 H new ATOM 0 HA CYS A 55 2.385 2.836 -5.171 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.682 3.959 -6.413 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.076 3.773 -4.779 1.00 0.00 H new ATOM 778 N ARG A 56 3.411 4.533 -6.919 1.00 0.00 N ATOM 779 CA ARG A 56 4.386 5.280 -7.706 1.00 0.00 C ATOM 780 C ARG A 56 4.226 6.781 -7.486 1.00 0.00 C ATOM 781 O ARG A 56 5.177 7.468 -7.113 1.00 0.00 O ATOM 782 CB ARG A 56 4.233 4.952 -9.192 1.00 0.00 C ATOM 783 CG ARG A 56 4.959 5.923 -10.108 1.00 0.00 C ATOM 784 CD ARG A 56 5.224 5.310 -11.474 1.00 0.00 C ATOM 785 NE ARG A 56 4.070 5.430 -12.361 1.00 0.00 N ATOM 786 CZ ARG A 56 4.157 5.417 -13.686 1.00 0.00 C ATOM 787 NH1 ARG A 56 5.338 5.289 -14.275 1.00 0.00 N ATOM 788 NH2 ARG A 56 3.061 5.531 -14.425 1.00 0.00 N ATOM 0 H ARG A 56 2.862 3.861 -7.455 1.00 0.00 H new ATOM 0 HA ARG A 56 5.383 4.986 -7.377 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.608 3.945 -9.374 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.173 4.948 -9.447 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.364 6.829 -10.224 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.904 6.218 -9.651 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.084 5.800 -11.930 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.482 4.258 -11.355 1.00 0.00 H new ATOM 0 HE ARG A 56 3.146 5.529 -11.940 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.183 5.200 -13.710 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.402 5.279 -15.293 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.151 5.629 -13.975 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.129 5.521 -15.443 1.00 0.00 H new ATOM 802 N GLN A 57 3.017 7.282 -7.719 1.00 0.00 N ATOM 803 CA GLN A 57 2.734 8.702 -7.548 1.00 0.00 C ATOM 804 C GLN A 57 3.272 9.208 -6.213 1.00 0.00 C ATOM 805 O GLN A 57 3.811 10.312 -6.127 1.00 0.00 O ATOM 806 CB GLN A 57 1.228 8.957 -7.633 1.00 0.00 C ATOM 807 CG GLN A 57 0.683 8.913 -9.051 1.00 0.00 C ATOM 808 CD GLN A 57 -0.809 8.645 -9.095 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.608 9.434 -8.589 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.193 7.528 -9.701 1.00 0.00 N ATOM 0 H GLN A 57 2.219 6.726 -8.026 1.00 0.00 H new ATOM 0 HA GLN A 57 3.234 9.245 -8.350 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.707 8.214 -7.029 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.008 9.932 -7.198 1.00 0.00 H new ATOM 0 HG2 GLN A 57 0.893 9.861 -9.546 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.204 8.138 -9.613 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.497 6.903 -10.107 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.184 7.295 -9.761 1.00 0.00 H new ATOM 819 N CYS A 58 3.123 8.393 -5.174 1.00 0.00 N ATOM 820 CA CYS A 58 3.594 8.757 -3.843 1.00 0.00 C ATOM 821 C CYS A 58 5.111 8.621 -3.746 1.00 0.00 C ATOM 822 O CYS A 58 5.824 9.609 -3.571 1.00 0.00 O ATOM 823 CB CYS A 58 2.923 7.879 -2.785 1.00 0.00 C ATOM 824 SG CYS A 58 1.154 8.236 -2.535 1.00 0.00 S ATOM 0 H CYS A 58 2.680 7.476 -5.228 1.00 0.00 H new ATOM 0 HA CYS A 58 3.329 9.799 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.035 6.833 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.446 8.007 -1.837 1.00 0.00 H new ATOM 829 N VAL A 59 5.597 7.389 -3.861 1.00 0.00 N ATOM 830 CA VAL A 59 7.029 7.122 -3.787 1.00 0.00 C ATOM 831 C VAL A 59 7.822 8.167 -4.564 1.00 0.00 C ATOM 832 O VAL A 59 8.828 8.686 -4.079 1.00 0.00 O ATOM 833 CB VAL A 59 7.368 5.724 -4.336 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.872 5.497 -4.328 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.655 4.649 -3.529 1.00 0.00 C ATOM 0 H VAL A 59 5.020 6.560 -4.006 1.00 0.00 H new ATOM 0 HA VAL A 59 7.306 7.167 -2.734 1.00 0.00 H new ATOM 0 HB VAL A 59 7.021 5.664 -5.368 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.092 4.504 -4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.357 6.248 -4.951 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.246 5.576 -3.307 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.905 3.667 -3.930 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.971 4.707 -2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.578 4.802 -3.591 1.00 0.00 H new ATOM 845 N PHE A 60 7.364 8.472 -5.773 1.00 0.00 N ATOM 846 CA PHE A 60 8.031 9.455 -6.619 1.00 0.00 C ATOM 847 C PHE A 60 8.224 10.772 -5.873 1.00 0.00 C ATOM 848 O PHE A 60 9.319 11.332 -5.853 1.00 0.00 O ATOM 849 CB PHE A 60 7.224 9.692 -7.897 1.00 0.00 C ATOM 850 CG PHE A 60 7.973 10.465 -8.944 1.00 0.00 C ATOM 851 CD1 PHE A 60 8.895 9.834 -9.763 1.00 0.00 C ATOM 852 CD2 PHE A 60 7.755 11.824 -9.109 1.00 0.00 C ATOM 853 CE1 PHE A 60 9.585 10.543 -10.728 1.00 0.00 C ATOM 854 CE2 PHE A 60 8.443 12.537 -10.072 1.00 0.00 C ATOM 855 CZ PHE A 60 9.360 11.896 -10.882 1.00 0.00 C ATOM 0 H PHE A 60 6.533 8.052 -6.190 1.00 0.00 H new ATOM 0 HA PHE A 60 9.012 9.062 -6.886 1.00 0.00 H new ATOM 0 HB2 PHE A 60 6.925 8.730 -8.312 1.00 0.00 H new ATOM 0 HB3 PHE A 60 6.309 10.229 -7.645 1.00 0.00 H new ATOM 0 HD1 PHE A 60 9.077 8.776 -9.646 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.040 12.331 -8.478 1.00 0.00 H new ATOM 0 HE1 PHE A 60 10.300 10.039 -11.361 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.264 13.595 -10.191 1.00 0.00 H new ATOM 0 HZ PHE A 60 9.900 12.452 -11.634 1.00 0.00 H new ATOM 865 N ALA A 61 7.150 11.261 -5.262 1.00 0.00 N ATOM 866 CA ALA A 61 7.200 12.511 -4.513 1.00 0.00 C ATOM 867 C ALA A 61 7.842 12.307 -3.146 1.00 0.00 C ATOM 868 O ALA A 61 7.241 12.611 -2.114 1.00 0.00 O ATOM 869 CB ALA A 61 5.801 13.091 -4.361 1.00 0.00 C ATOM 0 H ALA A 61 6.235 10.811 -5.271 1.00 0.00 H new ATOM 0 HA ALA A 61 7.815 13.216 -5.072 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.853 14.024 -3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.378 13.284 -5.347 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.169 12.381 -3.827 1.00 0.00 H new ATOM 875 N THR A 62 9.066 11.790 -3.143 1.00 0.00 N ATOM 876 CA THR A 62 9.789 11.543 -1.902 1.00 0.00 C ATOM 877 C THR A 62 11.009 12.450 -1.786 1.00 0.00 C ATOM 878 O THR A 62 12.048 12.049 -1.261 1.00 0.00 O ATOM 879 CB THR A 62 10.244 10.075 -1.799 1.00 0.00 C ATOM 880 OG1 THR A 62 10.662 9.784 -0.460 1.00 0.00 O ATOM 881 CG2 THR A 62 11.385 9.793 -2.764 1.00 0.00 C ATOM 0 H THR A 62 9.578 11.534 -3.987 1.00 0.00 H new ATOM 0 HA THR A 62 9.099 11.760 -1.087 1.00 0.00 H new ATOM 0 HB THR A 62 9.400 9.437 -2.063 1.00 0.00 H new ATOM 0 HG1 THR A 62 11.346 10.429 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 62 11.689 8.750 -2.673 1.00 0.00 H new ATOM 0 HG22 THR A 62 11.055 9.987 -3.785 1.00 0.00 H new ATOM 0 HG23 THR A 62 12.230 10.439 -2.527 1.00 0.00 H new ATOM 889 N THR A 63 10.876 13.678 -2.279 1.00 0.00 N ATOM 890 CA THR A 63 11.968 14.643 -2.231 1.00 0.00 C ATOM 891 C THR A 63 11.448 16.047 -1.943 1.00 0.00 C ATOM 892 O THR A 63 10.442 16.477 -2.509 1.00 0.00 O ATOM 893 CB THR A 63 12.759 14.661 -3.553 1.00 0.00 C ATOM 894 OG1 THR A 63 13.023 13.322 -3.984 1.00 0.00 O ATOM 895 CG2 THR A 63 14.070 15.414 -3.387 1.00 0.00 C ATOM 0 H THR A 63 10.023 14.027 -2.716 1.00 0.00 H new ATOM 0 HA THR A 63 12.631 14.332 -1.424 1.00 0.00 H new ATOM 0 HB THR A 63 12.157 15.171 -4.305 1.00 0.00 H new ATOM 0 HG1 THR A 63 13.525 13.342 -4.826 1.00 0.00 H new ATOM 0 HG21 THR A 63 14.612 15.414 -4.333 1.00 0.00 H new ATOM 0 HG22 THR A 63 13.864 16.441 -3.087 1.00 0.00 H new ATOM 0 HG23 THR A 63 14.675 14.927 -2.622 1.00 0.00 H new ATOM 903 N THR A 64 12.140 16.759 -1.060 1.00 0.00 N ATOM 904 CA THR A 64 11.749 18.115 -0.696 1.00 0.00 C ATOM 905 C THR A 64 12.721 19.140 -1.268 1.00 0.00 C ATOM 906 O THR A 64 13.810 18.792 -1.725 1.00 0.00 O ATOM 907 CB THR A 64 11.678 18.289 0.833 1.00 0.00 C ATOM 908 OG1 THR A 64 12.906 17.861 1.431 1.00 0.00 O ATOM 909 CG2 THR A 64 10.520 17.493 1.415 1.00 0.00 C ATOM 0 H THR A 64 12.975 16.419 -0.583 1.00 0.00 H new ATOM 0 HA THR A 64 10.758 18.282 -1.119 1.00 0.00 H new ATOM 0 HB THR A 64 11.517 19.345 1.050 1.00 0.00 H new ATOM 0 HG1 THR A 64 12.854 17.976 2.403 1.00 0.00 H new ATOM 0 HG21 THR A 64 10.490 17.631 2.496 1.00 0.00 H new ATOM 0 HG22 THR A 64 9.584 17.841 0.979 1.00 0.00 H new ATOM 0 HG23 THR A 64 10.655 16.435 1.188 1.00 0.00 H new ATOM 917 N LYS A 65 12.322 20.407 -1.241 1.00 0.00 N ATOM 918 CA LYS A 65 13.158 21.485 -1.755 1.00 0.00 C ATOM 919 C LYS A 65 12.647 22.843 -1.283 1.00 0.00 C ATOM 920 O LYS A 65 11.496 22.972 -0.866 1.00 0.00 O ATOM 921 CB LYS A 65 13.194 21.445 -3.284 1.00 0.00 C ATOM 922 CG LYS A 65 14.490 21.974 -3.876 1.00 0.00 C ATOM 923 CD LYS A 65 14.565 21.717 -5.372 1.00 0.00 C ATOM 924 CE LYS A 65 15.597 22.613 -6.040 1.00 0.00 C ATOM 925 NZ LYS A 65 15.733 22.315 -7.492 1.00 0.00 N ATOM 0 H LYS A 65 11.423 20.713 -0.868 1.00 0.00 H new ATOM 0 HA LYS A 65 14.168 21.343 -1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.046 20.417 -3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.361 22.030 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 65 14.568 23.044 -3.685 1.00 0.00 H new ATOM 0 HG3 LYS A 65 15.338 21.499 -3.381 1.00 0.00 H new ATOM 0 HD2 LYS A 65 14.819 20.672 -5.551 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.587 21.889 -5.821 1.00 0.00 H new ATOM 0 HE2 LYS A 65 15.311 23.657 -5.909 1.00 0.00 H new ATOM 0 HE3 LYS A 65 16.562 22.483 -5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 16.445 22.946 -7.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 16.030 21.326 -7.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 14.818 22.464 -7.964 1.00 0.00 H new ATOM 939 N ARG A 66 13.509 23.852 -1.353 1.00 0.00 N ATOM 940 CA ARG A 66 13.145 25.199 -0.934 1.00 0.00 C ATOM 941 C ARG A 66 12.185 25.839 -1.933 1.00 0.00 C ATOM 942 O ARG A 66 11.745 26.973 -1.748 1.00 0.00 O ATOM 943 CB ARG A 66 14.396 26.067 -0.785 1.00 0.00 C ATOM 944 CG ARG A 66 14.228 27.216 0.195 1.00 0.00 C ATOM 945 CD ARG A 66 15.570 27.812 0.590 1.00 0.00 C ATOM 946 NE ARG A 66 15.434 29.173 1.103 1.00 0.00 N ATOM 947 CZ ARG A 66 16.330 29.752 1.896 1.00 0.00 C ATOM 948 NH1 ARG A 66 17.420 29.092 2.263 1.00 0.00 N ATOM 949 NH2 ARG A 66 16.136 30.993 2.321 1.00 0.00 N ATOM 0 H ARG A 66 14.465 23.761 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 66 12.644 25.128 0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 66 15.226 25.440 -0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 66 14.666 26.470 -1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 66 13.603 27.989 -0.252 1.00 0.00 H new ATOM 0 HG3 ARG A 66 13.709 26.863 1.086 1.00 0.00 H new ATOM 0 HD2 ARG A 66 16.037 27.184 1.348 1.00 0.00 H new ATOM 0 HD3 ARG A 66 16.234 27.815 -0.274 1.00 0.00 H new ATOM 0 HE ARG A 66 14.607 29.708 0.838 1.00 0.00 H new ATOM 0 HH11 ARG A 66 17.572 28.138 1.937 1.00 0.00 H new ATOM 0 HH12 ARG A 66 18.106 29.539 2.872 1.00 0.00 H new ATOM 0 HH21 ARG A 66 15.299 31.504 2.039 1.00 0.00 H new ATOM 0 HH22 ARG A 66 16.824 31.437 2.930 1.00 0.00 H new TER 963 ARG A 66 HETATM 964 ZN ZN A 201 -4.623 -3.763 -12.653 1.00 0.00 ZN HETATM 965 ZN ZN A 401 -0.283 6.588 -3.128 1.00 0.00 ZN