USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 474 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 33 HIS HD1 : A 33 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 32:sc= 0.869 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.428 X(o=-0.43,f=0) USER MOD Single : A 15 SER OG : rot 41:sc= 0.898 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -179:sc= -6.68! (180deg=-6.72!) USER MOD Single : A 24 ASN : amide:sc= 0.171 K(o=0.17,f=-1.4!) USER MOD Single : A 25 GLN : amide:sc= -0.0789 K(o=-0.079,f=-1.7!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 97:sc= 1.14 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00322) USER MOD Single : A 48 TYR OH : rot 57:sc= 1.2 USER MOD Single : A 51 GLN : amide:sc= -0.58 K(o=-0.58,f=-0.012) USER MOD Single : A 53 THR OG1 : rot 79:sc=0.000935 USER MOD Single : A 56 MET CE :methyl -128:sc= 0 (180deg=-0.893) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 33:sc= 0.00919 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.204 14.954 15.002 1.00 0.00 N ATOM 2 CA GLY A 1 -0.054 16.120 14.151 1.00 0.00 C ATOM 3 C GLY A 1 0.977 15.914 13.060 1.00 0.00 C ATOM 4 O GLY A 1 0.798 15.073 12.179 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.920 15.146 15.731 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.505 14.141 14.427 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.705 14.738 15.458 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.015 16.360 13.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.234 16.976 14.761 1.00 0.00 H new ATOM 8 N SER A 2 2.059 16.683 13.118 1.00 0.00 N ATOM 9 CA SER A 2 3.121 16.584 12.123 1.00 0.00 C ATOM 10 C SER A 2 4.103 15.474 12.485 1.00 0.00 C ATOM 11 O SER A 2 4.816 15.563 13.485 1.00 0.00 O ATOM 12 CB SER A 2 3.863 17.917 12.003 1.00 0.00 C ATOM 13 OG SER A 2 4.587 18.206 13.186 1.00 0.00 O ATOM 0 H SER A 2 2.224 17.381 13.843 1.00 0.00 H new ATOM 0 HA SER A 2 2.664 16.343 11.163 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.546 17.881 11.154 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.150 18.717 11.805 1.00 0.00 H new ATOM 0 HG SER A 2 4.890 17.369 13.597 1.00 0.00 H new ATOM 19 N SER A 3 4.134 14.428 11.665 1.00 0.00 N ATOM 20 CA SER A 3 5.025 13.298 11.900 1.00 0.00 C ATOM 21 C SER A 3 5.957 13.086 10.712 1.00 0.00 C ATOM 22 O SER A 3 5.528 12.666 9.638 1.00 0.00 O ATOM 23 CB SER A 3 4.213 12.027 12.160 1.00 0.00 C ATOM 24 OG SER A 3 3.619 12.056 13.446 1.00 0.00 O ATOM 0 H SER A 3 3.552 14.340 10.832 1.00 0.00 H new ATOM 0 HA SER A 3 5.630 13.520 12.779 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.438 11.925 11.400 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.860 11.154 12.074 1.00 0.00 H new ATOM 0 HG SER A 3 3.104 11.234 13.587 1.00 0.00 H new ATOM 30 N GLY A 4 7.239 13.379 10.913 1.00 0.00 N ATOM 31 CA GLY A 4 8.213 13.215 9.850 1.00 0.00 C ATOM 32 C GLY A 4 8.062 14.256 8.759 1.00 0.00 C ATOM 33 O GLY A 4 6.954 14.519 8.292 1.00 0.00 O ATOM 0 H GLY A 4 7.620 13.727 11.793 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.217 13.276 10.269 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.108 12.221 9.416 1.00 0.00 H new ATOM 37 N SER A 5 9.179 14.851 8.353 1.00 0.00 N ATOM 38 CA SER A 5 9.166 15.873 7.313 1.00 0.00 C ATOM 39 C SER A 5 8.860 15.259 5.951 1.00 0.00 C ATOM 40 O SER A 5 8.016 15.760 5.207 1.00 0.00 O ATOM 41 CB SER A 5 10.511 16.601 7.266 1.00 0.00 C ATOM 42 OG SER A 5 10.541 17.677 8.188 1.00 0.00 O ATOM 0 H SER A 5 10.104 14.643 8.728 1.00 0.00 H new ATOM 0 HA SER A 5 8.381 16.590 7.554 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.315 15.901 7.493 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.690 16.976 6.258 1.00 0.00 H new ATOM 0 HG SER A 5 11.411 18.125 8.140 1.00 0.00 H new ATOM 48 N SER A 6 9.552 14.170 5.630 1.00 0.00 N ATOM 49 CA SER A 6 9.358 13.489 4.356 1.00 0.00 C ATOM 50 C SER A 6 9.134 11.994 4.568 1.00 0.00 C ATOM 51 O SER A 6 9.742 11.382 5.445 1.00 0.00 O ATOM 52 CB SER A 6 10.567 13.710 3.445 1.00 0.00 C ATOM 53 OG SER A 6 10.777 15.091 3.204 1.00 0.00 O ATOM 0 H SER A 6 10.252 13.741 6.235 1.00 0.00 H new ATOM 0 HA SER A 6 8.472 13.909 3.880 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.456 13.278 3.904 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.413 13.192 2.499 1.00 0.00 H new ATOM 0 HG SER A 6 11.556 15.207 2.621 1.00 0.00 H new ATOM 59 N GLY A 7 8.255 11.413 3.757 1.00 0.00 N ATOM 60 CA GLY A 7 7.965 9.996 3.871 1.00 0.00 C ATOM 61 C GLY A 7 6.973 9.521 2.828 1.00 0.00 C ATOM 62 O GLY A 7 5.831 9.981 2.793 1.00 0.00 O ATOM 0 H GLY A 7 7.739 11.898 3.023 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.891 9.430 3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.570 9.788 4.865 1.00 0.00 H new ATOM 66 N TYR A 8 7.408 8.600 1.975 1.00 0.00 N ATOM 67 CA TYR A 8 6.551 8.066 0.924 1.00 0.00 C ATOM 68 C TYR A 8 6.102 6.646 1.255 1.00 0.00 C ATOM 69 O TYR A 8 4.936 6.409 1.574 1.00 0.00 O ATOM 70 CB TYR A 8 7.285 8.081 -0.418 1.00 0.00 C ATOM 71 CG TYR A 8 7.207 9.409 -1.136 1.00 0.00 C ATOM 72 CD1 TYR A 8 7.958 10.497 -0.707 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.384 9.577 -2.242 1.00 0.00 C ATOM 74 CE1 TYR A 8 7.890 11.713 -1.359 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.311 10.789 -2.901 1.00 0.00 C ATOM 76 CZ TYR A 8 7.066 11.854 -2.456 1.00 0.00 C ATOM 77 OH TYR A 8 6.995 13.063 -3.109 1.00 0.00 O ATOM 0 H TYR A 8 8.349 8.208 1.991 1.00 0.00 H new ATOM 0 HA TYR A 8 5.667 8.700 0.855 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.332 7.828 -0.253 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.867 7.305 -1.060 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.606 10.390 0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.791 8.746 -2.593 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.479 12.549 -1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.666 10.902 -3.760 1.00 0.00 H new ATOM 0 HH TYR A 8 6.370 12.993 -3.860 1.00 0.00 H new ATOM 87 N CYS A 9 7.036 5.705 1.179 1.00 0.00 N ATOM 88 CA CYS A 9 6.740 4.307 1.470 1.00 0.00 C ATOM 89 C CYS A 9 5.880 4.184 2.725 1.00 0.00 C ATOM 90 O CYS A 9 5.782 5.121 3.517 1.00 0.00 O ATOM 91 CB CYS A 9 8.037 3.515 1.648 1.00 0.00 C ATOM 92 SG CYS A 9 7.789 1.729 1.903 1.00 0.00 S ATOM 0 H CYS A 9 8.006 5.885 0.918 1.00 0.00 H new ATOM 0 HA CYS A 9 6.184 3.896 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.663 3.662 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.584 3.920 2.500 1.00 0.00 H new ATOM 97 N ILE A 10 5.260 3.021 2.898 1.00 0.00 N ATOM 98 CA ILE A 10 4.410 2.775 4.057 1.00 0.00 C ATOM 99 C ILE A 10 5.160 3.048 5.356 1.00 0.00 C ATOM 100 O ILE A 10 4.553 3.357 6.382 1.00 0.00 O ATOM 101 CB ILE A 10 3.887 1.326 4.073 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.042 0.342 3.875 1.00 0.00 C ATOM 103 CG2 ILE A 10 2.829 1.133 2.997 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.682 -1.087 4.216 1.00 0.00 C ATOM 0 H ILE A 10 5.330 2.235 2.251 1.00 0.00 H new ATOM 0 HA ILE A 10 3.564 3.457 3.979 1.00 0.00 H new ATOM 0 HB ILE A 10 3.430 1.131 5.043 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.374 0.387 2.838 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.884 0.654 4.493 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.469 0.104 3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.997 1.813 3.179 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.262 1.343 2.019 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.547 -1.729 4.052 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.379 -1.146 5.261 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.860 -1.417 3.580 1.00 0.00 H new ATOM 116 N CYS A 11 6.482 2.933 5.306 1.00 0.00 N ATOM 117 CA CYS A 11 7.316 3.168 6.478 1.00 0.00 C ATOM 118 C CYS A 11 7.582 4.659 6.666 1.00 0.00 C ATOM 119 O CYS A 11 8.426 5.053 7.470 1.00 0.00 O ATOM 120 CB CYS A 11 8.642 2.415 6.346 1.00 0.00 C ATOM 121 SG CYS A 11 9.605 2.858 4.865 1.00 0.00 S ATOM 0 H CYS A 11 7.000 2.678 4.465 1.00 0.00 H new ATOM 0 HA CYS A 11 6.782 2.799 7.353 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.247 2.609 7.231 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.439 1.344 6.327 1.00 0.00 H new ATOM 126 N ASN A 12 6.856 5.483 5.918 1.00 0.00 N ATOM 127 CA ASN A 12 7.013 6.930 6.002 1.00 0.00 C ATOM 128 C ASN A 12 8.483 7.325 5.898 1.00 0.00 C ATOM 129 O ASN A 12 8.996 8.067 6.735 1.00 0.00 O ATOM 130 CB ASN A 12 6.424 7.453 7.313 1.00 0.00 C ATOM 131 CG ASN A 12 4.913 7.575 7.261 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.376 8.566 6.767 1.00 0.00 O ATOM 133 ND2 ASN A 12 4.220 6.564 7.771 1.00 0.00 N ATOM 0 H ASN A 12 6.153 5.173 5.247 1.00 0.00 H new ATOM 0 HA ASN A 12 6.475 7.378 5.166 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.704 6.783 8.126 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.857 8.428 7.539 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.200 6.589 7.763 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.707 5.762 8.171 1.00 0.00 H new ATOM 140 N GLN A 13 9.153 6.824 4.866 1.00 0.00 N ATOM 141 CA GLN A 13 10.564 7.124 4.654 1.00 0.00 C ATOM 142 C GLN A 13 10.797 7.687 3.256 1.00 0.00 C ATOM 143 O GLN A 13 9.976 7.502 2.356 1.00 0.00 O ATOM 144 CB GLN A 13 11.411 5.866 4.858 1.00 0.00 C ATOM 145 CG GLN A 13 11.429 5.371 6.294 1.00 0.00 C ATOM 146 CD GLN A 13 12.564 5.966 7.103 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.542 5.285 7.416 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.442 7.243 7.446 1.00 0.00 N ATOM 0 H GLN A 13 8.742 6.209 4.164 1.00 0.00 H new ATOM 0 HA GLN A 13 10.863 7.877 5.383 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.030 5.073 4.214 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.433 6.071 4.540 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.480 5.617 6.771 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.516 4.284 6.299 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.615 7.770 7.165 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.176 7.697 7.990 1.00 0.00 H new ATOM 157 N VAL A 14 11.920 8.375 3.079 1.00 0.00 N ATOM 158 CA VAL A 14 12.261 8.965 1.790 1.00 0.00 C ATOM 159 C VAL A 14 12.274 7.910 0.690 1.00 0.00 C ATOM 160 O VAL A 14 12.449 6.721 0.957 1.00 0.00 O ATOM 161 CB VAL A 14 13.635 9.660 1.837 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.564 10.928 2.673 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.693 8.711 2.380 1.00 0.00 C ATOM 0 H VAL A 14 12.610 8.538 3.813 1.00 0.00 H new ATOM 0 HA VAL A 14 11.494 9.707 1.568 1.00 0.00 H new ATOM 0 HB VAL A 14 13.917 9.939 0.822 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.544 11.405 2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.837 11.612 2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.260 10.677 3.689 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.658 9.218 2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.419 8.399 3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.761 7.835 1.735 1.00 0.00 H new ATOM 173 N SER A 15 12.089 8.353 -0.550 1.00 0.00 N ATOM 174 CA SER A 15 12.076 7.447 -1.692 1.00 0.00 C ATOM 175 C SER A 15 13.496 7.144 -2.161 1.00 0.00 C ATOM 176 O SER A 15 14.066 7.879 -2.967 1.00 0.00 O ATOM 177 CB SER A 15 11.266 8.052 -2.840 1.00 0.00 C ATOM 178 OG SER A 15 11.823 9.284 -3.263 1.00 0.00 O ATOM 0 H SER A 15 11.946 9.334 -0.789 1.00 0.00 H new ATOM 0 HA SER A 15 11.608 6.514 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.239 7.355 -3.677 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.235 8.206 -2.520 1.00 0.00 H new ATOM 0 HG SER A 15 12.800 9.211 -3.285 1.00 0.00 H new ATOM 184 N TYR A 16 14.061 6.056 -1.649 1.00 0.00 N ATOM 185 CA TYR A 16 15.415 5.655 -2.012 1.00 0.00 C ATOM 186 C TYR A 16 15.464 4.177 -2.386 1.00 0.00 C ATOM 187 O TYR A 16 14.472 3.460 -2.261 1.00 0.00 O ATOM 188 CB TYR A 16 16.379 5.933 -0.857 1.00 0.00 C ATOM 189 CG TYR A 16 16.213 4.987 0.311 1.00 0.00 C ATOM 190 CD1 TYR A 16 15.226 5.198 1.266 1.00 0.00 C ATOM 191 CD2 TYR A 16 17.042 3.882 0.458 1.00 0.00 C ATOM 192 CE1 TYR A 16 15.072 4.337 2.335 1.00 0.00 C ATOM 193 CE2 TYR A 16 16.894 3.015 1.524 1.00 0.00 C ATOM 194 CZ TYR A 16 15.908 3.247 2.459 1.00 0.00 C ATOM 195 OH TYR A 16 15.756 2.386 3.522 1.00 0.00 O ATOM 0 H TYR A 16 13.602 5.436 -0.981 1.00 0.00 H new ATOM 0 HA TYR A 16 15.720 6.241 -2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.403 5.866 -1.225 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.231 6.956 -0.510 1.00 0.00 H new ATOM 0 HD1 TYR A 16 14.568 6.049 1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 16 17.815 3.697 -0.273 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.301 4.516 3.070 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.547 2.161 1.624 1.00 0.00 H new ATOM 0 HH TYR A 16 16.423 1.670 3.461 1.00 0.00 H new ATOM 205 N GLY A 17 16.628 3.727 -2.845 1.00 0.00 N ATOM 206 CA GLY A 17 16.787 2.337 -3.229 1.00 0.00 C ATOM 207 C GLY A 17 15.794 1.912 -4.293 1.00 0.00 C ATOM 208 O GLY A 17 15.098 2.748 -4.870 1.00 0.00 O ATOM 0 H GLY A 17 17.464 4.301 -2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.800 2.179 -3.598 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.666 1.704 -2.350 1.00 0.00 H new ATOM 212 N GLU A 18 15.729 0.611 -4.555 1.00 0.00 N ATOM 213 CA GLU A 18 14.815 0.078 -5.559 1.00 0.00 C ATOM 214 C GLU A 18 13.368 0.175 -5.084 1.00 0.00 C ATOM 215 O GLU A 18 12.946 -0.561 -4.192 1.00 0.00 O ATOM 216 CB GLU A 18 15.163 -1.377 -5.876 1.00 0.00 C ATOM 217 CG GLU A 18 16.578 -1.566 -6.396 1.00 0.00 C ATOM 218 CD GLU A 18 17.629 -1.306 -5.334 1.00 0.00 C ATOM 219 OE1 GLU A 18 17.356 -1.589 -4.148 1.00 0.00 O ATOM 220 OE2 GLU A 18 18.723 -0.819 -5.687 1.00 0.00 O ATOM 0 H GLU A 18 16.298 -0.094 -4.086 1.00 0.00 H new ATOM 0 HA GLU A 18 14.922 0.675 -6.465 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.033 -1.977 -4.975 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.459 -1.757 -6.617 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.690 -2.583 -6.772 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.744 -0.895 -7.239 1.00 0.00 H new ATOM 227 N MET A 19 12.614 1.090 -5.685 1.00 0.00 N ATOM 228 CA MET A 19 11.214 1.283 -5.324 1.00 0.00 C ATOM 229 C MET A 19 10.294 0.836 -6.455 1.00 0.00 C ATOM 230 O MET A 19 10.595 1.043 -7.631 1.00 0.00 O ATOM 231 CB MET A 19 10.951 2.751 -4.986 1.00 0.00 C ATOM 232 CG MET A 19 11.739 3.250 -3.785 1.00 0.00 C ATOM 233 SD MET A 19 10.865 4.528 -2.862 1.00 0.00 S ATOM 234 CE MET A 19 9.480 3.593 -2.217 1.00 0.00 C ATOM 0 H MET A 19 12.949 1.709 -6.424 1.00 0.00 H new ATOM 0 HA MET A 19 11.003 0.672 -4.446 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.198 3.364 -5.852 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.887 2.886 -4.793 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.953 2.411 -3.122 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.698 3.643 -4.123 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.835 4.252 -1.636 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.913 3.166 -3.044 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.849 2.791 -1.578 1.00 0.00 H new ATOM 244 N VAL A 20 9.172 0.223 -6.093 1.00 0.00 N ATOM 245 CA VAL A 20 8.208 -0.253 -7.078 1.00 0.00 C ATOM 246 C VAL A 20 6.960 0.624 -7.093 1.00 0.00 C ATOM 247 O VAL A 20 6.140 0.569 -6.177 1.00 0.00 O ATOM 248 CB VAL A 20 7.795 -1.710 -6.801 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.224 -1.847 -5.398 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.793 -2.186 -7.842 1.00 0.00 C ATOM 0 H VAL A 20 8.908 0.044 -5.124 1.00 0.00 H new ATOM 0 HA VAL A 20 8.697 -0.201 -8.051 1.00 0.00 H new ATOM 0 HB VAL A 20 8.682 -2.340 -6.868 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.938 -2.884 -5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.977 -1.549 -4.668 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.348 -1.207 -5.298 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.512 -3.218 -7.631 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.906 -1.554 -7.809 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.243 -2.128 -8.833 1.00 0.00 H new ATOM 260 N GLY A 21 6.824 1.432 -8.140 1.00 0.00 N ATOM 261 CA GLY A 21 5.673 2.308 -8.255 1.00 0.00 C ATOM 262 C GLY A 21 4.367 1.543 -8.339 1.00 0.00 C ATOM 263 O GLY A 21 4.222 0.636 -9.159 1.00 0.00 O ATOM 0 H GLY A 21 7.490 1.495 -8.910 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.643 2.978 -7.396 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.783 2.932 -9.142 1.00 0.00 H new ATOM 267 N CYS A 22 3.414 1.907 -7.488 1.00 0.00 N ATOM 268 CA CYS A 22 2.114 1.248 -7.467 1.00 0.00 C ATOM 269 C CYS A 22 1.374 1.461 -8.785 1.00 0.00 C ATOM 270 O CYS A 22 1.187 2.595 -9.227 1.00 0.00 O ATOM 271 CB CYS A 22 1.270 1.774 -6.305 1.00 0.00 C ATOM 272 SG CYS A 22 -0.397 1.047 -6.207 1.00 0.00 S ATOM 0 H CYS A 22 3.518 2.656 -6.803 1.00 0.00 H new ATOM 0 HA CYS A 22 2.279 0.179 -7.332 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.796 1.578 -5.370 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.178 2.856 -6.398 1.00 0.00 H new ATOM 277 N ASP A 23 0.957 0.365 -9.407 1.00 0.00 N ATOM 278 CA ASP A 23 0.236 0.431 -10.673 1.00 0.00 C ATOM 279 C ASP A 23 -0.908 1.437 -10.596 1.00 0.00 C ATOM 280 O ASP A 23 -1.204 2.131 -11.567 1.00 0.00 O ATOM 281 CB ASP A 23 -0.306 -0.949 -11.049 1.00 0.00 C ATOM 282 CG ASP A 23 -0.872 -0.985 -12.455 1.00 0.00 C ATOM 283 OD1 ASP A 23 -0.377 -0.226 -13.313 1.00 0.00 O ATOM 284 OD2 ASP A 23 -1.812 -1.772 -12.696 1.00 0.00 O ATOM 0 H ASP A 23 1.106 -0.581 -9.055 1.00 0.00 H new ATOM 0 HA ASP A 23 0.934 0.760 -11.443 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.493 -1.686 -10.963 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.083 -1.237 -10.340 1.00 0.00 H new ATOM 289 N ASN A 24 -1.548 1.508 -9.433 1.00 0.00 N ATOM 290 CA ASN A 24 -2.662 2.428 -9.229 1.00 0.00 C ATOM 291 C ASN A 24 -2.160 3.858 -9.050 1.00 0.00 C ATOM 292 O ASN A 24 -1.673 4.225 -7.982 1.00 0.00 O ATOM 293 CB ASN A 24 -3.481 2.006 -8.008 1.00 0.00 C ATOM 294 CG ASN A 24 -4.853 2.652 -7.981 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.416 2.983 -9.025 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.399 2.834 -6.784 1.00 0.00 N ATOM 0 H ASN A 24 -1.315 0.940 -8.618 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.297 2.393 -10.114 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.593 0.922 -8.006 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.939 2.272 -7.101 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.321 3.263 -6.704 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.897 2.544 -5.945 1.00 0.00 H new ATOM 303 N GLN A 25 -2.285 4.659 -10.104 1.00 0.00 N ATOM 304 CA GLN A 25 -1.844 6.048 -10.062 1.00 0.00 C ATOM 305 C GLN A 25 -2.614 6.832 -9.005 1.00 0.00 C ATOM 306 O GLN A 25 -2.181 7.900 -8.573 1.00 0.00 O ATOM 307 CB GLN A 25 -2.026 6.703 -11.433 1.00 0.00 C ATOM 308 CG GLN A 25 -3.458 6.667 -11.939 1.00 0.00 C ATOM 309 CD GLN A 25 -3.557 6.929 -13.429 1.00 0.00 C ATOM 310 OE1 GLN A 25 -2.558 6.885 -14.147 1.00 0.00 O ATOM 311 NE2 GLN A 25 -4.767 7.204 -13.903 1.00 0.00 N ATOM 0 H GLN A 25 -2.687 4.370 -10.996 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.787 6.060 -9.798 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.695 7.740 -11.378 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.382 6.201 -12.155 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.894 5.693 -11.715 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.048 7.411 -11.403 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.568 7.230 -13.272 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.895 7.389 -14.898 1.00 0.00 H new ATOM 320 N ASP A 26 -3.756 6.295 -8.592 1.00 0.00 N ATOM 321 CA ASP A 26 -4.586 6.944 -7.584 1.00 0.00 C ATOM 322 C ASP A 26 -3.988 6.768 -6.192 1.00 0.00 C ATOM 323 O ASP A 26 -4.498 7.311 -5.212 1.00 0.00 O ATOM 324 CB ASP A 26 -6.006 6.375 -7.618 1.00 0.00 C ATOM 325 CG ASP A 26 -6.852 6.860 -6.457 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.654 8.013 -6.019 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.712 6.087 -5.987 1.00 0.00 O ATOM 0 H ASP A 26 -4.129 5.411 -8.940 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.624 8.009 -7.812 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.485 6.657 -8.556 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.959 5.286 -7.599 1.00 0.00 H new ATOM 332 N CYS A 27 -2.903 6.005 -6.112 1.00 0.00 N ATOM 333 CA CYS A 27 -2.235 5.755 -4.840 1.00 0.00 C ATOM 334 C CYS A 27 -1.599 7.033 -4.300 1.00 0.00 C ATOM 335 O CYS A 27 -0.946 7.785 -5.024 1.00 0.00 O ATOM 336 CB CYS A 27 -1.167 4.672 -5.005 1.00 0.00 C ATOM 337 SG CYS A 27 -0.859 3.696 -3.498 1.00 0.00 S ATOM 0 H CYS A 27 -2.467 5.549 -6.914 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.984 5.412 -4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.469 3.998 -5.806 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.234 5.141 -5.318 1.00 0.00 H new ATOM 342 N PRO A 28 -1.794 7.285 -2.997 1.00 0.00 N ATOM 343 CA PRO A 28 -1.247 8.471 -2.330 1.00 0.00 C ATOM 344 C PRO A 28 0.270 8.410 -2.192 1.00 0.00 C ATOM 345 O PRO A 28 0.925 9.432 -1.981 1.00 0.00 O ATOM 346 CB PRO A 28 -1.911 8.440 -0.951 1.00 0.00 C ATOM 347 CG PRO A 28 -2.241 7.005 -0.722 1.00 0.00 C ATOM 348 CD PRO A 28 -2.562 6.433 -2.075 1.00 0.00 C ATOM 0 HA PRO A 28 -1.445 9.383 -2.893 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.241 8.820 -0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.807 9.061 -0.929 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.402 6.480 -0.265 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.088 6.903 -0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.263 5.388 -2.150 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.631 6.475 -2.285 1.00 0.00 H new ATOM 356 N ILE A 29 0.823 7.208 -2.313 1.00 0.00 N ATOM 357 CA ILE A 29 2.264 7.016 -2.203 1.00 0.00 C ATOM 358 C ILE A 29 2.892 6.771 -3.571 1.00 0.00 C ATOM 359 O ILE A 29 3.843 7.449 -3.958 1.00 0.00 O ATOM 360 CB ILE A 29 2.606 5.836 -1.275 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.858 5.970 0.053 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.107 5.765 -1.039 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.108 4.822 1.006 1.00 0.00 C ATOM 0 H ILE A 29 0.295 6.353 -2.487 1.00 0.00 H new ATOM 0 HA ILE A 29 2.672 7.932 -1.777 1.00 0.00 H new ATOM 0 HB ILE A 29 2.290 4.911 -1.757 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.153 6.902 0.535 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.789 6.039 -0.147 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.333 4.926 -0.381 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.619 5.627 -1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.447 6.691 -0.575 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.546 4.984 1.926 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.786 3.889 0.544 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.172 4.765 1.236 1.00 0.00 H new ATOM 375 N GLU A 30 2.351 5.799 -4.299 1.00 0.00 N ATOM 376 CA GLU A 30 2.858 5.466 -5.625 1.00 0.00 C ATOM 377 C GLU A 30 4.329 5.063 -5.559 1.00 0.00 C ATOM 378 O GLU A 30 5.061 5.185 -6.542 1.00 0.00 O ATOM 379 CB GLU A 30 2.685 6.653 -6.575 1.00 0.00 C ATOM 380 CG GLU A 30 1.319 7.311 -6.484 1.00 0.00 C ATOM 381 CD GLU A 30 1.035 8.231 -7.655 1.00 0.00 C ATOM 382 OE1 GLU A 30 1.531 7.946 -8.766 1.00 0.00 O ATOM 383 OE2 GLU A 30 0.318 9.234 -7.463 1.00 0.00 O ATOM 0 H GLU A 30 1.562 5.229 -3.993 1.00 0.00 H new ATOM 0 HA GLU A 30 2.284 4.621 -6.004 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.452 7.396 -6.358 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.849 6.315 -7.598 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.551 6.539 -6.439 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.255 7.880 -5.556 1.00 0.00 H new ATOM 390 N TRP A 31 4.753 4.583 -4.396 1.00 0.00 N ATOM 391 CA TRP A 31 6.136 4.163 -4.201 1.00 0.00 C ATOM 392 C TRP A 31 6.274 3.310 -2.945 1.00 0.00 C ATOM 393 O TRP A 31 5.845 3.709 -1.862 1.00 0.00 O ATOM 394 CB TRP A 31 7.053 5.383 -4.108 1.00 0.00 C ATOM 395 CG TRP A 31 7.125 6.171 -5.381 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.435 7.311 -5.679 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.931 5.875 -6.527 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.763 7.742 -6.942 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.679 6.879 -7.483 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.841 4.861 -6.839 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.305 6.896 -8.727 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.461 4.879 -8.074 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.192 5.891 -9.005 1.00 0.00 C ATOM 0 H TRP A 31 4.159 4.475 -3.574 1.00 0.00 H new ATOM 0 HA TRP A 31 6.431 3.561 -5.060 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.701 6.033 -3.307 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.056 5.055 -3.835 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.735 7.802 -5.019 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.386 8.570 -7.402 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.056 4.077 -6.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.098 7.674 -9.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.165 4.100 -8.326 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.694 5.878 -9.961 1.00 0.00 H new ATOM 414 N PHE A 32 6.875 2.134 -3.096 1.00 0.00 N ATOM 415 CA PHE A 32 7.068 1.225 -1.973 1.00 0.00 C ATOM 416 C PHE A 32 8.385 0.465 -2.109 1.00 0.00 C ATOM 417 O PHE A 32 8.761 0.044 -3.203 1.00 0.00 O ATOM 418 CB PHE A 32 5.903 0.237 -1.882 1.00 0.00 C ATOM 419 CG PHE A 32 4.562 0.902 -1.761 1.00 0.00 C ATOM 420 CD1 PHE A 32 3.976 1.515 -2.857 1.00 0.00 C ATOM 421 CD2 PHE A 32 3.887 0.914 -0.551 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.741 2.127 -2.749 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.652 1.524 -0.437 1.00 0.00 C ATOM 424 CZ PHE A 32 2.079 2.133 -1.537 1.00 0.00 C ATOM 0 H PHE A 32 7.236 1.789 -3.985 1.00 0.00 H new ATOM 0 HA PHE A 32 7.103 1.819 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.906 -0.399 -2.767 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.056 -0.414 -1.022 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.490 1.515 -3.807 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.331 0.441 0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.295 2.600 -3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.135 1.525 0.511 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.115 2.613 -1.449 1.00 0.00 H new ATOM 434 N HIS A 33 9.081 0.294 -0.989 1.00 0.00 N ATOM 435 CA HIS A 33 10.355 -0.415 -0.982 1.00 0.00 C ATOM 436 C HIS A 33 10.151 -1.902 -1.253 1.00 0.00 C ATOM 437 O HIS A 33 9.094 -2.458 -0.953 1.00 0.00 O ATOM 438 CB HIS A 33 11.064 -0.221 0.359 1.00 0.00 C ATOM 439 CG HIS A 33 11.299 1.216 0.709 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.286 1.687 2.005 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.556 2.289 -0.076 1.00 0.00 C ATOM 442 CE1 HIS A 33 11.523 2.986 2.002 1.00 0.00 C ATOM 443 NE2 HIS A 33 11.691 3.376 0.751 1.00 0.00 N ATOM 0 H HIS A 33 8.784 0.637 -0.075 1.00 0.00 H new ATOM 0 HA HIS A 33 10.977 -0.001 -1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.470 -0.686 1.146 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.021 -0.742 0.333 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.639 2.289 -1.153 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.571 3.622 2.874 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.889 4.330 0.449 1.00 0.00 H new ATOM 451 N TYR A 34 11.168 -2.541 -1.820 1.00 0.00 N ATOM 452 CA TYR A 34 11.099 -3.963 -2.134 1.00 0.00 C ATOM 453 C TYR A 34 11.076 -4.801 -0.859 1.00 0.00 C ATOM 454 O TYR A 34 10.402 -5.828 -0.790 1.00 0.00 O ATOM 455 CB TYR A 34 12.287 -4.373 -3.006 1.00 0.00 C ATOM 456 CG TYR A 34 12.068 -4.131 -4.482 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.393 -3.001 -4.928 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.536 -5.032 -5.431 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.189 -2.776 -6.276 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.338 -4.814 -6.781 1.00 0.00 C ATOM 461 CZ TYR A 34 11.664 -3.686 -7.198 1.00 0.00 C ATOM 462 OH TYR A 34 11.464 -3.465 -8.541 1.00 0.00 O ATOM 0 H TYR A 34 12.051 -2.096 -2.072 1.00 0.00 H new ATOM 0 HA TYR A 34 10.175 -4.144 -2.683 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.171 -3.822 -2.683 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.495 -5.431 -2.847 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.021 -2.286 -4.209 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.063 -5.917 -5.108 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.661 -1.893 -6.606 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.709 -5.524 -7.506 1.00 0.00 H new ATOM 0 HH TYR A 34 11.861 -4.199 -9.056 1.00 0.00 H new ATOM 472 N GLY A 35 11.818 -4.354 0.149 1.00 0.00 N ATOM 473 CA GLY A 35 11.869 -5.073 1.409 1.00 0.00 C ATOM 474 C GLY A 35 10.630 -4.851 2.254 1.00 0.00 C ATOM 475 O GLY A 35 10.258 -5.704 3.060 1.00 0.00 O ATOM 0 H GLY A 35 12.385 -3.507 0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.984 -6.139 1.211 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.749 -4.756 1.969 1.00 0.00 H new ATOM 479 N CYS A 36 9.990 -3.701 2.071 1.00 0.00 N ATOM 480 CA CYS A 36 8.787 -3.367 2.824 1.00 0.00 C ATOM 481 C CYS A 36 7.581 -4.134 2.291 1.00 0.00 C ATOM 482 O CYS A 36 6.713 -4.557 3.055 1.00 0.00 O ATOM 483 CB CYS A 36 8.519 -1.862 2.756 1.00 0.00 C ATOM 484 SG CYS A 36 9.479 -0.880 3.953 1.00 0.00 S ATOM 0 H CYS A 36 10.285 -2.984 1.407 1.00 0.00 H new ATOM 0 HA CYS A 36 8.948 -3.654 3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.744 -1.509 1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.457 -1.685 2.926 1.00 0.00 H new ATOM 489 N VAL A 37 7.534 -4.311 0.975 1.00 0.00 N ATOM 490 CA VAL A 37 6.436 -5.029 0.339 1.00 0.00 C ATOM 491 C VAL A 37 6.783 -6.500 0.139 1.00 0.00 C ATOM 492 O VAL A 37 5.899 -7.340 -0.026 1.00 0.00 O ATOM 493 CB VAL A 37 6.075 -4.408 -1.024 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.798 -2.920 -0.877 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.186 -4.656 -2.033 1.00 0.00 C ATOM 0 H VAL A 37 8.244 -3.967 0.328 1.00 0.00 H new ATOM 0 HA VAL A 37 5.577 -4.949 1.006 1.00 0.00 H new ATOM 0 HB VAL A 37 5.168 -4.886 -1.393 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.545 -2.499 -1.850 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.965 -2.771 -0.190 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.685 -2.422 -0.486 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.914 -4.211 -2.990 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.111 -4.206 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.329 -5.729 -2.160 1.00 0.00 H new ATOM 505 N GLY A 38 8.077 -6.805 0.156 1.00 0.00 N ATOM 506 CA GLY A 38 8.518 -8.175 -0.023 1.00 0.00 C ATOM 507 C GLY A 38 8.612 -8.568 -1.485 1.00 0.00 C ATOM 508 O GLY A 38 7.833 -9.393 -1.964 1.00 0.00 O ATOM 0 H GLY A 38 8.827 -6.127 0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.492 -8.304 0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.826 -8.846 0.487 1.00 0.00 H new ATOM 512 N LEU A 39 9.565 -7.975 -2.195 1.00 0.00 N ATOM 513 CA LEU A 39 9.756 -8.266 -3.612 1.00 0.00 C ATOM 514 C LEU A 39 11.215 -8.599 -3.907 1.00 0.00 C ATOM 515 O LEU A 39 12.002 -7.725 -4.272 1.00 0.00 O ATOM 516 CB LEU A 39 9.311 -7.074 -4.462 1.00 0.00 C ATOM 517 CG LEU A 39 7.818 -7.000 -4.784 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.476 -5.664 -5.424 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.412 -8.149 -5.695 1.00 0.00 C ATOM 0 H LEU A 39 10.217 -7.290 -1.813 1.00 0.00 H new ATOM 0 HA LEU A 39 9.146 -9.133 -3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.597 -6.158 -3.945 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.864 -7.096 -5.401 1.00 0.00 H new ATOM 0 HG LEU A 39 7.260 -7.087 -3.852 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.409 -5.629 -5.646 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.730 -4.856 -4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.043 -5.547 -6.348 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.346 -8.081 -5.914 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.978 -8.093 -6.625 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.621 -9.097 -5.200 1.00 0.00 H new ATOM 531 N THR A 40 11.570 -9.871 -3.749 1.00 0.00 N ATOM 532 CA THR A 40 12.933 -10.320 -3.999 1.00 0.00 C ATOM 533 C THR A 40 13.428 -9.845 -5.361 1.00 0.00 C ATOM 534 O THR A 40 14.619 -9.602 -5.547 1.00 0.00 O ATOM 535 CB THR A 40 13.039 -11.856 -3.935 1.00 0.00 C ATOM 536 OG1 THR A 40 12.236 -12.446 -4.963 1.00 0.00 O ATOM 537 CG2 THR A 40 12.592 -12.372 -2.575 1.00 0.00 C ATOM 0 H THR A 40 10.932 -10.608 -3.449 1.00 0.00 H new ATOM 0 HA THR A 40 13.557 -9.886 -3.217 1.00 0.00 H new ATOM 0 HB THR A 40 14.082 -12.133 -4.087 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.798 -12.654 -5.738 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.675 -13.459 -2.553 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.224 -11.944 -1.797 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.556 -12.084 -2.399 1.00 0.00 H new ATOM 545 N GLU A 41 12.504 -9.714 -6.308 1.00 0.00 N ATOM 546 CA GLU A 41 12.848 -9.268 -7.653 1.00 0.00 C ATOM 547 C GLU A 41 11.686 -8.511 -8.289 1.00 0.00 C ATOM 548 O GLU A 41 10.547 -8.604 -7.832 1.00 0.00 O ATOM 549 CB GLU A 41 13.233 -10.462 -8.528 1.00 0.00 C ATOM 550 CG GLU A 41 12.046 -11.298 -8.974 1.00 0.00 C ATOM 551 CD GLU A 41 11.700 -12.395 -7.987 1.00 0.00 C ATOM 552 OE1 GLU A 41 12.632 -13.059 -7.486 1.00 0.00 O ATOM 553 OE2 GLU A 41 10.497 -12.590 -7.714 1.00 0.00 O ATOM 0 H GLU A 41 11.513 -9.910 -6.169 1.00 0.00 H new ATOM 0 HA GLU A 41 13.701 -8.593 -7.577 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.763 -10.100 -9.409 1.00 0.00 H new ATOM 0 HB3 GLU A 41 13.927 -11.097 -7.977 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.180 -10.650 -9.109 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.265 -11.744 -9.944 1.00 0.00 H new ATOM 560 N ALA A 42 11.983 -7.761 -9.345 1.00 0.00 N ATOM 561 CA ALA A 42 10.964 -6.990 -10.045 1.00 0.00 C ATOM 562 C ALA A 42 9.801 -7.878 -10.475 1.00 0.00 C ATOM 563 O ALA A 42 9.988 -8.962 -11.029 1.00 0.00 O ATOM 564 CB ALA A 42 11.569 -6.288 -11.252 1.00 0.00 C ATOM 0 H ALA A 42 12.921 -7.671 -9.734 1.00 0.00 H new ATOM 0 HA ALA A 42 10.577 -6.238 -9.357 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.796 -5.716 -11.765 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.360 -5.615 -10.922 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.984 -7.030 -11.934 1.00 0.00 H new ATOM 570 N PRO A 43 8.571 -7.412 -10.215 1.00 0.00 N ATOM 571 CA PRO A 43 7.354 -8.149 -10.567 1.00 0.00 C ATOM 572 C PRO A 43 7.122 -8.200 -12.073 1.00 0.00 C ATOM 573 O PRO A 43 6.783 -7.193 -12.695 1.00 0.00 O ATOM 574 CB PRO A 43 6.243 -7.348 -9.883 1.00 0.00 C ATOM 575 CG PRO A 43 6.792 -5.968 -9.760 1.00 0.00 C ATOM 576 CD PRO A 43 8.273 -6.128 -9.558 1.00 0.00 C ATOM 0 HA PRO A 43 7.404 -9.191 -10.251 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.327 -7.358 -10.473 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.998 -7.765 -8.906 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.581 -5.383 -10.655 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.338 -5.441 -8.921 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.831 -5.307 -10.009 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.534 -6.148 -8.500 1.00 0.00 H new ATOM 584 N LYS A 44 7.307 -9.380 -12.656 1.00 0.00 N ATOM 585 CA LYS A 44 7.117 -9.564 -14.090 1.00 0.00 C ATOM 586 C LYS A 44 5.803 -8.941 -14.549 1.00 0.00 C ATOM 587 O LYS A 44 5.779 -8.128 -15.472 1.00 0.00 O ATOM 588 CB LYS A 44 7.137 -11.054 -14.440 1.00 0.00 C ATOM 589 CG LYS A 44 8.522 -11.582 -14.774 1.00 0.00 C ATOM 590 CD LYS A 44 8.450 -12.899 -15.527 1.00 0.00 C ATOM 591 CE LYS A 44 8.376 -14.083 -14.574 1.00 0.00 C ATOM 592 NZ LYS A 44 8.487 -15.382 -15.294 1.00 0.00 N ATOM 0 H LYS A 44 7.589 -10.224 -12.157 1.00 0.00 H new ATOM 0 HA LYS A 44 7.936 -9.064 -14.607 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.734 -11.621 -13.601 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.476 -11.228 -15.289 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.057 -10.847 -15.375 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.092 -11.718 -13.855 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.576 -12.900 -16.178 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.325 -13.001 -16.168 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.176 -14.007 -13.837 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.434 -14.050 -14.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.432 -16.164 -14.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.709 -15.466 -15.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.397 -15.424 -15.796 1.00 0.00 H new ATOM 606 N GLY A 45 4.710 -9.326 -13.896 1.00 0.00 N ATOM 607 CA GLY A 45 3.408 -8.794 -14.251 1.00 0.00 C ATOM 608 C GLY A 45 3.103 -7.488 -13.544 1.00 0.00 C ATOM 609 O GLY A 45 4.009 -6.714 -13.234 1.00 0.00 O ATOM 0 H GLY A 45 4.704 -9.997 -13.128 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.364 -8.639 -15.329 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.640 -9.526 -14.003 1.00 0.00 H new ATOM 613 N LYS A 46 1.822 -7.241 -13.288 1.00 0.00 N ATOM 614 CA LYS A 46 1.399 -6.020 -12.613 1.00 0.00 C ATOM 615 C LYS A 46 1.382 -6.213 -11.100 1.00 0.00 C ATOM 616 O LYS A 46 0.808 -7.177 -10.594 1.00 0.00 O ATOM 617 CB LYS A 46 0.010 -5.600 -13.100 1.00 0.00 C ATOM 618 CG LYS A 46 0.000 -5.061 -14.520 1.00 0.00 C ATOM 619 CD LYS A 46 0.502 -3.628 -14.576 1.00 0.00 C ATOM 620 CE LYS A 46 0.534 -3.104 -16.004 1.00 0.00 C ATOM 621 NZ LYS A 46 -0.835 -2.850 -16.532 1.00 0.00 N ATOM 0 H LYS A 46 1.059 -7.870 -13.538 1.00 0.00 H new ATOM 0 HA LYS A 46 2.115 -5.234 -12.853 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.661 -6.457 -13.041 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.386 -4.838 -12.428 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.624 -5.691 -15.154 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.012 -5.109 -14.921 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.142 -2.992 -13.968 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.502 -3.574 -14.145 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.114 -2.182 -16.040 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.042 -3.825 -16.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.770 -2.478 -17.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.375 -3.739 -16.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.317 -2.156 -15.926 1.00 0.00 H new ATOM 635 N TRP A 47 2.012 -5.289 -10.384 1.00 0.00 N ATOM 636 CA TRP A 47 2.068 -5.357 -8.928 1.00 0.00 C ATOM 637 C TRP A 47 1.226 -4.253 -8.299 1.00 0.00 C ATOM 638 O TRP A 47 1.167 -3.135 -8.812 1.00 0.00 O ATOM 639 CB TRP A 47 3.516 -5.248 -8.447 1.00 0.00 C ATOM 640 CG TRP A 47 3.644 -5.205 -6.954 1.00 0.00 C ATOM 641 CD1 TRP A 47 3.694 -6.273 -6.105 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.736 -4.034 -6.136 1.00 0.00 C ATOM 643 NE1 TRP A 47 3.812 -5.836 -4.807 1.00 0.00 N ATOM 644 CE2 TRP A 47 3.841 -4.467 -4.799 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.742 -2.662 -6.402 1.00 0.00 C ATOM 646 CZ2 TRP A 47 3.949 -3.576 -3.735 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.849 -1.779 -5.344 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.952 -2.238 -4.024 1.00 0.00 C ATOM 0 H TRP A 47 2.491 -4.484 -10.787 1.00 0.00 H new ATOM 0 HA TRP A 47 1.661 -6.320 -8.618 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.083 -6.097 -8.829 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.965 -4.349 -8.869 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.648 -7.308 -6.408 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.869 -6.435 -3.983 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.664 -2.298 -7.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.028 -3.928 -2.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.853 -0.717 -5.538 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.035 -1.522 -3.219 1.00 0.00 H new ATOM 659 N TYR A 48 0.576 -4.572 -7.185 1.00 0.00 N ATOM 660 CA TYR A 48 -0.265 -3.607 -6.487 1.00 0.00 C ATOM 661 C TYR A 48 0.102 -3.533 -5.009 1.00 0.00 C ATOM 662 O TYR A 48 0.008 -4.523 -4.283 1.00 0.00 O ATOM 663 CB TYR A 48 -1.741 -3.980 -6.640 1.00 0.00 C ATOM 664 CG TYR A 48 -2.249 -3.874 -8.060 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.640 -2.650 -8.588 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.338 -4.997 -8.873 1.00 0.00 C ATOM 667 CE1 TYR A 48 -3.106 -2.548 -9.885 1.00 0.00 C ATOM 668 CE2 TYR A 48 -2.800 -4.904 -10.171 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.184 -3.678 -10.673 1.00 0.00 C ATOM 670 OH TYR A 48 -3.646 -3.581 -11.965 1.00 0.00 O ATOM 0 H TYR A 48 0.616 -5.492 -6.746 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.097 -2.627 -6.934 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.888 -5.000 -6.286 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.339 -3.331 -6.000 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.579 -1.763 -7.975 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.041 -5.959 -8.483 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.408 -1.589 -10.280 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -2.860 -5.787 -10.790 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.099 -2.936 -12.460 1.00 0.00 H new ATOM 680 N CYS A 49 0.521 -2.351 -4.568 1.00 0.00 N ATOM 681 CA CYS A 49 0.903 -2.145 -3.176 1.00 0.00 C ATOM 682 C CYS A 49 -0.113 -2.783 -2.233 1.00 0.00 C ATOM 683 O CYS A 49 -1.275 -2.991 -2.581 1.00 0.00 O ATOM 684 CB CYS A 49 1.026 -0.650 -2.876 1.00 0.00 C ATOM 685 SG CYS A 49 -0.567 0.183 -2.580 1.00 0.00 S ATOM 0 H CYS A 49 0.605 -1.521 -5.155 1.00 0.00 H new ATOM 0 HA CYS A 49 1.870 -2.622 -3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.661 -0.517 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.529 -0.163 -3.712 1.00 0.00 H new ATOM 690 N PRO A 50 0.335 -3.101 -1.009 1.00 0.00 N ATOM 691 CA PRO A 50 -0.519 -3.718 0.010 1.00 0.00 C ATOM 692 C PRO A 50 -1.578 -2.757 0.539 1.00 0.00 C ATOM 693 O PRO A 50 -2.499 -3.164 1.246 1.00 0.00 O ATOM 694 CB PRO A 50 0.467 -4.092 1.119 1.00 0.00 C ATOM 695 CG PRO A 50 1.604 -3.144 0.951 1.00 0.00 C ATOM 696 CD PRO A 50 1.708 -2.881 -0.526 1.00 0.00 C ATOM 0 HA PRO A 50 -1.078 -4.566 -0.386 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.011 -3.993 2.104 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.797 -5.127 1.023 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.426 -2.220 1.501 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.529 -3.572 1.338 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.048 -1.866 -0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.416 -3.557 -1.006 1.00 0.00 H new ATOM 704 N GLN A 51 -1.439 -1.481 0.193 1.00 0.00 N ATOM 705 CA GLN A 51 -2.384 -0.463 0.634 1.00 0.00 C ATOM 706 C GLN A 51 -3.627 -0.453 -0.250 1.00 0.00 C ATOM 707 O GLN A 51 -4.720 -0.108 0.200 1.00 0.00 O ATOM 708 CB GLN A 51 -1.723 0.917 0.621 1.00 0.00 C ATOM 709 CG GLN A 51 -1.075 1.294 1.943 1.00 0.00 C ATOM 710 CD GLN A 51 -1.074 2.790 2.186 1.00 0.00 C ATOM 711 OE1 GLN A 51 -1.421 3.254 3.273 1.00 0.00 O ATOM 712 NE2 GLN A 51 -0.681 3.554 1.174 1.00 0.00 N ATOM 0 H GLN A 51 -0.681 -1.128 -0.391 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.688 -0.703 1.653 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.967 0.941 -0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.472 1.667 0.366 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.604 0.798 2.757 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.049 0.926 1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.402 3.127 0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.658 4.568 1.280 1.00 0.00 H new ATOM 721 N CYS A 52 -3.452 -0.834 -1.511 1.00 0.00 N ATOM 722 CA CYS A 52 -4.559 -0.869 -2.460 1.00 0.00 C ATOM 723 C CYS A 52 -5.265 -2.221 -2.422 1.00 0.00 C ATOM 724 O CYS A 52 -6.470 -2.298 -2.179 1.00 0.00 O ATOM 725 CB CYS A 52 -4.053 -0.586 -3.876 1.00 0.00 C ATOM 726 SG CYS A 52 -3.679 1.169 -4.194 1.00 0.00 S ATOM 0 H CYS A 52 -2.554 -1.123 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.274 -0.097 -2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.154 -1.176 -4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.802 -0.923 -4.592 1.00 0.00 H new ATOM 731 N THR A 53 -4.508 -3.286 -2.664 1.00 0.00 N ATOM 732 CA THR A 53 -5.060 -4.635 -2.658 1.00 0.00 C ATOM 733 C THR A 53 -5.969 -4.851 -1.454 1.00 0.00 C ATOM 734 O THR A 53 -6.920 -5.631 -1.514 1.00 0.00 O ATOM 735 CB THR A 53 -3.946 -5.698 -2.644 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.084 -5.520 -3.773 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.536 -7.100 -2.666 1.00 0.00 C ATOM 0 H THR A 53 -3.509 -3.240 -2.867 1.00 0.00 H new ATOM 0 HA THR A 53 -5.642 -4.743 -3.573 1.00 0.00 H new ATOM 0 HB THR A 53 -3.371 -5.577 -1.726 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.460 -4.786 -3.595 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.730 -7.834 -2.656 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.168 -7.243 -1.789 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.133 -7.229 -3.569 1.00 0.00 H new ATOM 745 N ALA A 54 -5.672 -4.156 -0.361 1.00 0.00 N ATOM 746 CA ALA A 54 -6.465 -4.271 0.857 1.00 0.00 C ATOM 747 C ALA A 54 -7.794 -3.536 0.718 1.00 0.00 C ATOM 748 O ALA A 54 -8.835 -4.029 1.151 1.00 0.00 O ATOM 749 CB ALA A 54 -5.684 -3.734 2.047 1.00 0.00 C ATOM 0 H ALA A 54 -4.888 -3.507 -0.294 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.680 -5.327 1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.288 -3.826 2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.764 -4.306 2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.440 -2.685 1.879 1.00 0.00 H new ATOM 755 N ALA A 55 -7.750 -2.353 0.113 1.00 0.00 N ATOM 756 CA ALA A 55 -8.951 -1.551 -0.084 1.00 0.00 C ATOM 757 C ALA A 55 -9.838 -2.148 -1.172 1.00 0.00 C ATOM 758 O ALA A 55 -11.053 -2.249 -1.009 1.00 0.00 O ATOM 759 CB ALA A 55 -8.577 -0.118 -0.432 1.00 0.00 C ATOM 0 H ALA A 55 -6.896 -1.929 -0.249 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.515 -1.551 0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.484 0.470 -0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.991 0.312 0.380 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.988 -0.108 -1.349 1.00 0.00 H new ATOM 765 N MET A 56 -9.221 -2.541 -2.282 1.00 0.00 N ATOM 766 CA MET A 56 -9.956 -3.128 -3.397 1.00 0.00 C ATOM 767 C MET A 56 -10.593 -4.453 -2.990 1.00 0.00 C ATOM 768 O MET A 56 -11.727 -4.749 -3.365 1.00 0.00 O ATOM 769 CB MET A 56 -9.025 -3.341 -4.592 1.00 0.00 C ATOM 770 CG MET A 56 -8.417 -2.055 -5.126 1.00 0.00 C ATOM 771 SD MET A 56 -7.678 -2.261 -6.758 1.00 0.00 S ATOM 772 CE MET A 56 -6.141 -3.076 -6.333 1.00 0.00 C ATOM 0 H MET A 56 -8.215 -2.464 -2.433 1.00 0.00 H new ATOM 0 HA MET A 56 -10.749 -2.437 -3.682 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.223 -4.019 -4.301 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.581 -3.830 -5.392 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.188 -1.286 -5.175 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.657 -1.700 -4.430 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.307 -2.539 -6.786 1.00 0.00 H new ATOM 0 HE2 MET A 56 -6.021 -3.085 -5.250 1.00 0.00 H new ATOM 0 HE3 MET A 56 -6.157 -4.100 -6.705 1.00 0.00 H new ATOM 782 N LYS A 57 -9.856 -5.247 -2.221 1.00 0.00 N ATOM 783 CA LYS A 57 -10.348 -6.541 -1.762 1.00 0.00 C ATOM 784 C LYS A 57 -11.566 -6.370 -0.860 1.00 0.00 C ATOM 785 O LYS A 57 -12.611 -6.980 -1.090 1.00 0.00 O ATOM 786 CB LYS A 57 -9.246 -7.293 -1.013 1.00 0.00 C ATOM 787 CG LYS A 57 -8.356 -8.128 -1.918 1.00 0.00 C ATOM 788 CD LYS A 57 -7.491 -9.086 -1.117 1.00 0.00 C ATOM 789 CE LYS A 57 -6.485 -9.803 -2.005 1.00 0.00 C ATOM 790 NZ LYS A 57 -6.063 -11.107 -1.424 1.00 0.00 N ATOM 0 H LYS A 57 -8.915 -5.017 -1.902 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.644 -7.121 -2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.629 -6.574 -0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.704 -7.943 -0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -8.973 -8.692 -2.618 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.720 -7.471 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.963 -8.537 -0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.124 -9.819 -0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.923 -9.969 -2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.610 -9.169 -2.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.378 -11.564 -2.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.622 -10.947 -0.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.894 -11.722 -1.311 1.00 0.00 H new ATOM 804 N ARG A 58 -11.425 -5.537 0.166 1.00 0.00 N ATOM 805 CA ARG A 58 -12.514 -5.286 1.102 1.00 0.00 C ATOM 806 C ARG A 58 -13.768 -4.823 0.366 1.00 0.00 C ATOM 807 O ARG A 58 -14.874 -5.276 0.659 1.00 0.00 O ATOM 808 CB ARG A 58 -12.097 -4.236 2.133 1.00 0.00 C ATOM 809 CG ARG A 58 -11.177 -4.776 3.215 1.00 0.00 C ATOM 810 CD ARG A 58 -11.138 -3.855 4.425 1.00 0.00 C ATOM 811 NE ARG A 58 -12.236 -4.121 5.351 1.00 0.00 N ATOM 812 CZ ARG A 58 -12.251 -5.145 6.198 1.00 0.00 C ATOM 813 NH1 ARG A 58 -11.232 -5.993 6.236 1.00 0.00 N ATOM 814 NH2 ARG A 58 -13.286 -5.321 7.009 1.00 0.00 N ATOM 0 H ARG A 58 -10.567 -5.024 0.370 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.740 -6.220 1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.597 -3.414 1.620 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.991 -3.823 2.601 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.515 -5.766 3.521 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.171 -4.893 2.813 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.188 -3.979 4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.187 -2.818 4.093 1.00 0.00 H new ATOM 0 HE ARG A 58 -13.035 -3.486 5.347 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -10.434 -5.860 5.614 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.246 -6.778 6.887 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -14.071 -4.670 6.983 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.297 -6.107 7.659 1.00 0.00 H new ATOM 828 N ARG A 59 -13.586 -3.918 -0.590 1.00 0.00 N ATOM 829 CA ARG A 59 -14.703 -3.392 -1.366 1.00 0.00 C ATOM 830 C ARG A 59 -15.361 -4.496 -2.188 1.00 0.00 C ATOM 831 O ARG A 59 -16.562 -4.456 -2.452 1.00 0.00 O ATOM 832 CB ARG A 59 -14.226 -2.269 -2.289 1.00 0.00 C ATOM 833 CG ARG A 59 -15.327 -1.691 -3.163 1.00 0.00 C ATOM 834 CD ARG A 59 -14.789 -0.623 -4.103 1.00 0.00 C ATOM 835 NE ARG A 59 -14.260 -1.197 -5.338 1.00 0.00 N ATOM 836 CZ ARG A 59 -14.127 -0.511 -6.468 1.00 0.00 C ATOM 837 NH1 ARG A 59 -14.480 0.766 -6.518 1.00 0.00 N ATOM 838 NH2 ARG A 59 -13.638 -1.103 -7.550 1.00 0.00 N ATOM 0 H ARG A 59 -12.676 -3.534 -0.846 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.441 -2.992 -0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -13.797 -1.470 -1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -13.428 -2.649 -2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -15.789 -2.489 -3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -16.107 -1.263 -2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -15.584 0.083 -4.343 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -14.004 -0.059 -3.600 1.00 0.00 H new ATOM 0 HE ARG A 59 -13.978 -2.177 -5.332 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -14.855 1.224 -5.687 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -14.377 1.290 -7.387 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -13.364 -2.085 -7.514 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -13.536 -0.576 -8.417 1.00 0.00 H new ATOM 852 N GLY A 60 -14.564 -5.482 -2.591 1.00 0.00 N ATOM 853 CA GLY A 60 -15.087 -6.582 -3.380 1.00 0.00 C ATOM 854 C GLY A 60 -16.364 -7.156 -2.801 1.00 0.00 C ATOM 855 O GLY A 60 -17.461 -6.703 -3.128 1.00 0.00 O ATOM 0 H GLY A 60 -13.567 -5.538 -2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.276 -6.238 -4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -14.335 -7.369 -3.444 1.00 0.00 H new ATOM 859 N SER A 61 -16.223 -8.157 -1.938 1.00 0.00 N ATOM 860 CA SER A 61 -17.376 -8.797 -1.315 1.00 0.00 C ATOM 861 C SER A 61 -17.232 -8.818 0.204 1.00 0.00 C ATOM 862 O SER A 61 -16.202 -9.235 0.735 1.00 0.00 O ATOM 863 CB SER A 61 -17.540 -10.224 -1.842 1.00 0.00 C ATOM 864 OG SER A 61 -18.586 -10.901 -1.167 1.00 0.00 O ATOM 0 H SER A 61 -15.322 -8.542 -1.654 1.00 0.00 H new ATOM 0 HA SER A 61 -18.263 -8.218 -1.570 1.00 0.00 H new ATOM 0 HB2 SER A 61 -17.750 -10.198 -2.911 1.00 0.00 H new ATOM 0 HB3 SER A 61 -16.606 -10.772 -1.714 1.00 0.00 H new ATOM 0 HG SER A 61 -18.671 -11.810 -1.524 1.00 0.00 H new ATOM 870 N ARG A 62 -18.271 -8.365 0.897 1.00 0.00 N ATOM 871 CA ARG A 62 -18.261 -8.329 2.354 1.00 0.00 C ATOM 872 C ARG A 62 -18.545 -9.712 2.933 1.00 0.00 C ATOM 873 O ARG A 62 -17.849 -10.173 3.838 1.00 0.00 O ATOM 874 CB ARG A 62 -19.296 -7.327 2.868 1.00 0.00 C ATOM 875 CG ARG A 62 -20.706 -7.596 2.370 1.00 0.00 C ATOM 876 CD ARG A 62 -21.487 -6.305 2.184 1.00 0.00 C ATOM 877 NE ARG A 62 -22.550 -6.447 1.192 1.00 0.00 N ATOM 878 CZ ARG A 62 -23.648 -7.168 1.390 1.00 0.00 C ATOM 879 NH1 ARG A 62 -23.826 -7.810 2.536 1.00 0.00 N ATOM 880 NH2 ARG A 62 -24.571 -7.248 0.440 1.00 0.00 N ATOM 0 H ARG A 62 -19.131 -8.018 0.473 1.00 0.00 H new ATOM 0 HA ARG A 62 -17.269 -8.014 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -19.296 -7.344 3.958 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -18.998 -6.323 2.565 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -20.662 -8.135 1.424 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -21.227 -8.239 3.079 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -21.919 -6.002 3.138 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -20.807 -5.511 1.876 1.00 0.00 H new ATOM 0 HE ARG A 62 -22.443 -5.966 0.299 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -23.119 -7.751 3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -24.670 -8.363 2.685 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -24.438 -6.756 -0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -25.414 -7.802 0.593 1.00 0.00 H new ATOM 894 N HIS A 63 -19.574 -10.369 2.406 1.00 0.00 N ATOM 895 CA HIS A 63 -19.950 -11.699 2.871 1.00 0.00 C ATOM 896 C HIS A 63 -19.275 -12.780 2.031 1.00 0.00 C ATOM 897 O HIS A 63 -19.711 -13.081 0.920 1.00 0.00 O ATOM 898 CB HIS A 63 -21.469 -11.871 2.817 1.00 0.00 C ATOM 899 CG HIS A 63 -21.936 -13.218 3.274 1.00 0.00 C ATOM 900 ND1 HIS A 63 -21.481 -13.821 4.427 1.00 0.00 N ATOM 901 CD2 HIS A 63 -22.825 -14.079 2.726 1.00 0.00 C ATOM 902 CE1 HIS A 63 -22.069 -14.996 4.568 1.00 0.00 C ATOM 903 NE2 HIS A 63 -22.890 -15.177 3.549 1.00 0.00 N ATOM 0 H HIS A 63 -20.162 -10.002 1.657 1.00 0.00 H new ATOM 0 HA HIS A 63 -19.616 -11.803 3.903 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -21.935 -11.105 3.436 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -21.809 -11.705 1.795 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -23.380 -13.930 1.812 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -21.906 -15.691 5.379 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -23.476 -15.998 3.398 1.00 0.00 H new ATOM 912 N LYS A 64 -18.207 -13.359 2.570 1.00 0.00 N ATOM 913 CA LYS A 64 -17.470 -14.405 1.872 1.00 0.00 C ATOM 914 C LYS A 64 -18.047 -15.781 2.190 1.00 0.00 C ATOM 915 O LYS A 64 -17.990 -16.240 3.330 1.00 0.00 O ATOM 916 CB LYS A 64 -15.990 -14.360 2.257 1.00 0.00 C ATOM 917 CG LYS A 64 -15.167 -13.412 1.402 1.00 0.00 C ATOM 918 CD LYS A 64 -13.682 -13.541 1.697 1.00 0.00 C ATOM 919 CE LYS A 64 -13.056 -14.687 0.917 1.00 0.00 C ATOM 920 NZ LYS A 64 -11.717 -15.057 1.453 1.00 0.00 N ATOM 0 H LYS A 64 -17.833 -13.121 3.489 1.00 0.00 H new ATOM 0 HA LYS A 64 -17.565 -14.228 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.904 -14.061 3.302 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.572 -15.363 2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.349 -13.621 0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.487 -12.386 1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.177 -12.609 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.535 -13.703 2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.715 -15.555 0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.962 -14.404 -0.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -11.324 -15.841 0.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -11.080 -14.237 1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -11.810 -15.352 2.446 1.00 0.00 H new ATOM 934 N SER A 65 -18.601 -16.435 1.173 1.00 0.00 N ATOM 935 CA SER A 65 -19.190 -17.758 1.346 1.00 0.00 C ATOM 936 C SER A 65 -18.127 -18.846 1.228 1.00 0.00 C ATOM 937 O SER A 65 -17.314 -18.838 0.305 1.00 0.00 O ATOM 938 CB SER A 65 -20.289 -17.989 0.307 1.00 0.00 C ATOM 939 OG SER A 65 -21.484 -17.317 0.670 1.00 0.00 O ATOM 0 H SER A 65 -18.654 -16.070 0.222 1.00 0.00 H new ATOM 0 HA SER A 65 -19.626 -17.807 2.344 1.00 0.00 H new ATOM 0 HB2 SER A 65 -19.952 -17.637 -0.668 1.00 0.00 H new ATOM 0 HB3 SER A 65 -20.484 -19.057 0.210 1.00 0.00 H new ATOM 0 HG SER A 65 -22.170 -17.479 -0.011 1.00 0.00 H new ATOM 945 N GLY A 66 -18.140 -19.781 2.173 1.00 0.00 N ATOM 946 CA GLY A 66 -17.173 -20.864 2.158 1.00 0.00 C ATOM 947 C GLY A 66 -17.161 -21.612 0.841 1.00 0.00 C ATOM 948 O GLY A 66 -18.205 -21.973 0.297 1.00 0.00 O ATOM 0 H GLY A 66 -18.802 -19.808 2.948 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -16.179 -20.462 2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -17.399 -21.560 2.966 1.00 0.00 H new ATOM 952 N PRO A 67 -15.955 -21.855 0.305 1.00 0.00 N ATOM 953 CA PRO A 67 -15.782 -22.567 -0.965 1.00 0.00 C ATOM 954 C PRO A 67 -16.139 -24.045 -0.854 1.00 0.00 C ATOM 955 O PRO A 67 -16.072 -24.631 0.227 1.00 0.00 O ATOM 956 CB PRO A 67 -14.290 -22.398 -1.265 1.00 0.00 C ATOM 957 CG PRO A 67 -13.656 -22.194 0.067 1.00 0.00 C ATOM 958 CD PRO A 67 -14.668 -21.454 0.898 1.00 0.00 C ATOM 0 HA PRO A 67 -16.435 -22.175 -1.745 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -13.885 -23.277 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -14.112 -21.547 -1.922 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -13.397 -23.148 0.526 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -12.732 -21.622 -0.024 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -14.606 -21.733 1.950 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -14.520 -20.375 0.845 1.00 0.00 H new ATOM 966 N SER A 68 -16.519 -24.643 -1.979 1.00 0.00 N ATOM 967 CA SER A 68 -16.890 -26.053 -2.007 1.00 0.00 C ATOM 968 C SER A 68 -15.776 -26.920 -1.428 1.00 0.00 C ATOM 969 O SER A 68 -15.984 -27.656 -0.464 1.00 0.00 O ATOM 970 CB SER A 68 -17.201 -26.492 -3.439 1.00 0.00 C ATOM 971 OG SER A 68 -17.662 -27.831 -3.474 1.00 0.00 O ATOM 0 H SER A 68 -16.578 -24.173 -2.882 1.00 0.00 H new ATOM 0 HA SER A 68 -17.782 -26.180 -1.393 1.00 0.00 H new ATOM 0 HB2 SER A 68 -17.956 -25.833 -3.869 1.00 0.00 H new ATOM 0 HB3 SER A 68 -16.306 -26.396 -4.054 1.00 0.00 H new ATOM 0 HG SER A 68 -17.855 -28.086 -4.400 1.00 0.00 H new ATOM 977 N SER A 69 -14.591 -26.827 -2.025 1.00 0.00 N ATOM 978 CA SER A 69 -13.444 -27.605 -1.572 1.00 0.00 C ATOM 979 C SER A 69 -13.242 -27.450 -0.068 1.00 0.00 C ATOM 980 O SER A 69 -13.305 -26.344 0.468 1.00 0.00 O ATOM 981 CB SER A 69 -12.180 -27.169 -2.316 1.00 0.00 C ATOM 982 OG SER A 69 -12.001 -25.765 -2.238 1.00 0.00 O ATOM 0 H SER A 69 -14.401 -26.221 -2.823 1.00 0.00 H new ATOM 0 HA SER A 69 -13.640 -28.655 -1.788 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.312 -27.674 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 69 -12.246 -27.473 -3.361 1.00 0.00 H new ATOM 0 HG SER A 69 -12.340 -25.439 -1.378 1.00 0.00 H new ATOM 988 N GLY A 70 -12.999 -28.568 0.609 1.00 0.00 N ATOM 989 CA GLY A 70 -12.791 -28.536 2.045 1.00 0.00 C ATOM 990 C GLY A 70 -12.613 -29.920 2.636 1.00 0.00 C ATOM 991 O GLY A 70 -12.211 -30.832 1.915 1.00 0.00 O ATOM 0 H GLY A 70 -12.942 -29.496 0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -11.911 -27.933 2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -13.641 -28.047 2.521 1.00 0.00 H new TER 995 GLY A 70 HETATM 996 ZN ZN A 201 9.685 1.229 3.200 1.00 0.00 ZN HETATM 997 ZN ZN A 401 -1.399 1.530 -4.180 1.00 0.00 ZN