USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 336 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 THR OG1 : rot -2:sc= 0.458 USER MOD Set 1.2: A 43 HIS :FLIP no HD1:sc= -11.4! C(o=-12!,f=-11!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -12.7! C(o=-20!,f=-23!) USER MOD Set 2.2: A 36 TYR OH : rot -130:sc= -7.64! USER MOD Set 3.1: A 32 CYS SG : rot -146:sc= -1.15! USER MOD Set 3.2: A 41 CYS SG : rot -153:sc= -6.09! USER MOD Set 4.1: A 6 CYS SG : rot 145:sc= -0.993! USER MOD Set 4.2: A 11 ASN :FLIP amide:sc= -1.36! C(o=-6.4!,f=-4.4!) USER MOD Set 4.3: A 14 CYS SG : rot -167:sc= -2.73! USER MOD Set 4.4: A 19 CYS SG : rot 20:sc= -0.271! USER MOD Set 4.5: A 30 CYS SG : rot -143:sc= 0.917 USER MOD Single : A 1 VAL N :NH3+ -144:sc= -0.0636 (180deg=-0.827) USER MOD Single : A 2 SER OG : rot 180:sc= -0.444 USER MOD Single : A 4 THR OG1 : rot -91:sc= -0.466 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 72:sc= 0.0407 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.453 X(o=-0.45,f=-0.00048) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 55:sc= 0.666 USER MOD Single : A 27 GLN : amide:sc= -3.88! C(o=-3.9!,f=-7.4!) USER MOD Single : A 28 ASN : amide:sc= -0.22 K(o=-0.22,f=-1.1!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.847 17.956 2.473 1.00 0.00 N ATOM 2 CA VAL A 1 -4.626 18.644 1.402 1.00 0.00 C ATOM 3 C VAL A 1 -5.256 17.613 0.462 1.00 0.00 C ATOM 4 O VAL A 1 -6.373 17.772 0.010 1.00 0.00 O ATOM 5 CB VAL A 1 -3.602 19.497 0.652 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.246 20.079 -0.607 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.130 20.639 1.555 1.00 0.00 C ATOM 0 H1 VAL A 1 -3.941 18.484 3.364 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.212 16.991 2.602 1.00 0.00 H new ATOM 0 H3 VAL A 1 -2.844 17.913 2.200 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.440 19.246 1.806 1.00 0.00 H new ATOM 0 HB VAL A 1 -2.750 18.877 0.372 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.516 20.687 -1.141 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.584 19.267 -1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.098 20.698 -0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.400 21.247 1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.983 21.258 1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -2.671 20.226 2.453 1.00 0.00 H new ATOM 19 N SER A 2 -4.549 16.558 0.163 1.00 0.00 N ATOM 20 CA SER A 2 -5.109 15.519 -0.749 1.00 0.00 C ATOM 21 C SER A 2 -4.358 14.196 -0.566 1.00 0.00 C ATOM 22 O SER A 2 -3.708 13.975 0.436 1.00 0.00 O ATOM 23 CB SER A 2 -4.889 16.068 -2.158 1.00 0.00 C ATOM 24 OG SER A 2 -3.730 15.468 -2.720 1.00 0.00 O ATOM 0 H SER A 2 -3.608 16.370 0.510 1.00 0.00 H new ATOM 0 HA SER A 2 -6.162 15.318 -0.550 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.759 15.860 -2.781 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.772 17.151 -2.125 1.00 0.00 H new ATOM 0 HG SER A 2 -3.587 15.817 -3.625 1.00 0.00 H new ATOM 30 N ILE A 3 -4.442 13.317 -1.526 1.00 0.00 N ATOM 31 CA ILE A 3 -3.730 12.010 -1.402 1.00 0.00 C ATOM 32 C ILE A 3 -2.248 12.178 -1.739 1.00 0.00 C ATOM 33 O ILE A 3 -1.874 13.000 -2.552 1.00 0.00 O ATOM 34 CB ILE A 3 -4.389 11.080 -2.418 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.532 9.819 -2.550 1.00 0.00 C ATOM 36 CG2 ILE A 3 -4.481 11.776 -3.778 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.098 8.928 -3.658 1.00 0.00 C ATOM 0 H ILE A 3 -4.971 13.445 -2.389 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.794 11.616 -0.388 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.394 10.821 -2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.501 10.090 -2.778 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.517 9.276 -1.605 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.952 11.107 -4.498 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.077 12.684 -3.683 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.480 12.034 -4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.487 8.030 -3.751 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.122 8.646 -3.411 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.089 9.472 -4.602 1.00 0.00 H new ATOM 49 N THR A 4 -1.401 11.400 -1.123 1.00 0.00 N ATOM 50 CA THR A 4 0.056 11.512 -1.415 1.00 0.00 C ATOM 51 C THR A 4 0.793 10.248 -0.972 1.00 0.00 C ATOM 52 O THR A 4 0.200 9.305 -0.486 1.00 0.00 O ATOM 53 CB THR A 4 0.531 12.723 -0.612 1.00 0.00 C ATOM 54 OG1 THR A 4 1.945 12.686 -0.484 1.00 0.00 O ATOM 55 CG2 THR A 4 -0.108 12.712 0.779 1.00 0.00 C ATOM 0 H THR A 4 -1.654 10.694 -0.432 1.00 0.00 H new ATOM 0 HA THR A 4 0.251 11.628 -2.481 1.00 0.00 H new ATOM 0 HB THR A 4 0.236 13.633 -1.134 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.187 12.207 0.336 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.236 13.578 1.344 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.193 12.750 0.681 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.177 11.800 1.303 1.00 0.00 H new ATOM 63 N LYS A 5 2.085 10.226 -1.139 1.00 0.00 N ATOM 64 CA LYS A 5 2.873 9.027 -0.732 1.00 0.00 C ATOM 65 C LYS A 5 3.495 9.245 0.652 1.00 0.00 C ATOM 66 O LYS A 5 3.303 10.270 1.275 1.00 0.00 O ATOM 67 CB LYS A 5 3.964 8.892 -1.794 1.00 0.00 C ATOM 68 CG LYS A 5 3.471 7.986 -2.923 1.00 0.00 C ATOM 69 CD LYS A 5 4.447 8.058 -4.100 1.00 0.00 C ATOM 70 CE LYS A 5 4.017 9.177 -5.051 1.00 0.00 C ATOM 71 NZ LYS A 5 4.922 9.050 -6.227 1.00 0.00 N ATOM 0 H LYS A 5 2.632 10.988 -1.541 1.00 0.00 H new ATOM 0 HA LYS A 5 2.256 8.131 -0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.224 9.874 -2.189 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.869 8.477 -1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.387 6.959 -2.569 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.476 8.295 -3.243 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.458 8.243 -3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.467 7.105 -4.628 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.972 9.068 -5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.116 10.155 -4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.689 9.785 -6.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.909 9.165 -5.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.801 8.111 -6.658 1.00 0.00 H new ATOM 85 N CYS A 6 4.239 8.288 1.135 1.00 0.00 N ATOM 86 CA CYS A 6 4.872 8.441 2.477 1.00 0.00 C ATOM 87 C CYS A 6 6.328 8.896 2.329 1.00 0.00 C ATOM 88 O CYS A 6 6.612 10.073 2.228 1.00 0.00 O ATOM 89 CB CYS A 6 4.801 7.051 3.109 1.00 0.00 C ATOM 90 SG CYS A 6 3.115 6.737 3.689 1.00 0.00 S ATOM 0 H CYS A 6 4.436 7.407 0.660 1.00 0.00 H new ATOM 0 HA CYS A 6 4.370 9.191 3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.094 6.294 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.502 6.982 3.941 1.00 0.00 H new ATOM 0 HG CYS A 6 2.824 5.481 3.519 1.00 0.00 H new ATOM 95 N SER A 7 7.254 7.975 2.315 1.00 0.00 N ATOM 96 CA SER A 7 8.688 8.361 2.175 1.00 0.00 C ATOM 97 C SER A 7 9.585 7.136 2.373 1.00 0.00 C ATOM 98 O SER A 7 9.125 6.011 2.379 1.00 0.00 O ATOM 99 CB SER A 7 8.935 9.386 3.280 1.00 0.00 C ATOM 100 OG SER A 7 9.420 10.591 2.702 1.00 0.00 O ATOM 0 H SER A 7 7.080 6.973 2.394 1.00 0.00 H new ATOM 0 HA SER A 7 8.911 8.765 1.188 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.012 9.577 3.828 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.657 8.997 3.998 1.00 0.00 H new ATOM 0 HG SER A 7 8.691 11.044 2.229 1.00 0.00 H new ATOM 106 N SER A 8 10.863 7.346 2.536 1.00 0.00 N ATOM 107 CA SER A 8 11.787 6.193 2.735 1.00 0.00 C ATOM 108 C SER A 8 11.729 5.717 4.190 1.00 0.00 C ATOM 109 O SER A 8 11.153 6.364 5.042 1.00 0.00 O ATOM 110 CB SER A 8 13.176 6.736 2.404 1.00 0.00 C ATOM 111 OG SER A 8 14.062 5.650 2.172 1.00 0.00 O ATOM 0 H SER A 8 11.307 8.264 2.540 1.00 0.00 H new ATOM 0 HA SER A 8 11.525 5.340 2.110 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.128 7.376 1.523 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.544 7.351 3.225 1.00 0.00 H new ATOM 0 HG SER A 8 14.954 5.995 1.958 1.00 0.00 H new ATOM 117 N ASP A 9 12.319 4.590 4.482 1.00 0.00 N ATOM 118 CA ASP A 9 12.295 4.077 5.882 1.00 0.00 C ATOM 119 C ASP A 9 10.897 4.247 6.484 1.00 0.00 C ATOM 120 O ASP A 9 10.737 4.351 7.684 1.00 0.00 O ATOM 121 CB ASP A 9 13.311 4.935 6.636 1.00 0.00 C ATOM 122 CG ASP A 9 13.500 4.377 8.048 1.00 0.00 C ATOM 123 OD1 ASP A 9 14.203 3.390 8.184 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.940 4.948 8.969 1.00 0.00 O ATOM 0 H ASP A 9 12.816 4.003 3.813 1.00 0.00 H new ATOM 0 HA ASP A 9 12.537 3.016 5.937 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.263 4.941 6.105 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.966 5.968 6.685 1.00 0.00 H new ATOM 129 N MET A 10 9.884 4.273 5.661 1.00 0.00 N ATOM 130 CA MET A 10 8.499 4.434 6.189 1.00 0.00 C ATOM 131 C MET A 10 7.618 3.272 5.726 1.00 0.00 C ATOM 132 O MET A 10 6.434 3.230 5.999 1.00 0.00 O ATOM 133 CB MET A 10 7.999 5.754 5.599 1.00 0.00 C ATOM 134 CG MET A 10 7.231 6.530 6.670 1.00 0.00 C ATOM 135 SD MET A 10 7.224 8.291 6.253 1.00 0.00 S ATOM 136 CE MET A 10 5.786 8.753 7.249 1.00 0.00 C ATOM 0 H MET A 10 9.955 4.190 4.647 1.00 0.00 H new ATOM 0 HA MET A 10 8.472 4.439 7.279 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.840 6.346 5.238 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.354 5.561 4.742 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.209 6.158 6.740 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.693 6.378 7.645 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.595 9.821 7.140 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.914 8.192 6.911 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.981 8.525 8.297 1.00 0.00 H new ATOM 146 N ASN A 11 8.186 2.327 5.029 1.00 0.00 N ATOM 147 CA ASN A 11 7.380 1.166 4.551 1.00 0.00 C ATOM 148 C ASN A 11 7.638 -0.053 5.440 1.00 0.00 C ATOM 149 O ASN A 11 8.259 -1.013 5.029 1.00 0.00 O ATOM 150 CB ASN A 11 7.866 0.905 3.124 1.00 0.00 C ATOM 151 CG ASN A 11 6.950 1.625 2.133 1.00 0.00 C ATOM 152 OD1 ASN A 11 7.414 2.633 1.448 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 5.799 1.266 1.980 1.00 0.00 N flip ATOM 0 H ASN A 11 9.172 2.307 4.769 1.00 0.00 H new ATOM 0 HA ASN A 11 6.308 1.363 4.584 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.892 1.255 3.008 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.870 -0.166 2.920 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.435 0.478 2.515 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.197 1.753 1.316 1.00 0.00 H new ATOM 160 N GLY A 12 7.165 -0.022 6.657 1.00 0.00 N ATOM 161 CA GLY A 12 7.386 -1.178 7.572 1.00 0.00 C ATOM 162 C GLY A 12 6.161 -2.093 7.549 1.00 0.00 C ATOM 163 O GLY A 12 6.248 -3.269 7.841 1.00 0.00 O ATOM 0 H GLY A 12 6.636 0.753 7.056 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.273 -1.733 7.265 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.568 -0.822 8.586 1.00 0.00 H new ATOM 167 N TYR A 13 5.018 -1.565 7.206 1.00 0.00 N ATOM 168 CA TYR A 13 3.788 -2.410 7.166 1.00 0.00 C ATOM 169 C TYR A 13 3.663 -3.094 5.801 1.00 0.00 C ATOM 170 O TYR A 13 3.714 -4.304 5.697 1.00 0.00 O ATOM 171 CB TYR A 13 2.628 -1.433 7.394 1.00 0.00 C ATOM 172 CG TYR A 13 1.336 -2.060 6.933 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.932 -3.287 7.465 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.544 -1.415 5.976 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.265 -3.873 7.042 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.655 -2.000 5.552 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.059 -3.231 6.086 1.00 0.00 C ATOM 178 OH TYR A 13 -2.242 -3.808 5.669 1.00 0.00 O ATOM 0 H TYR A 13 4.881 -0.587 6.952 1.00 0.00 H new ATOM 0 HA TYR A 13 3.803 -3.202 7.915 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.561 -1.174 8.451 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.808 -0.506 6.849 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.545 -3.783 8.203 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.858 -0.467 5.565 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.577 -4.822 7.454 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.268 -1.503 4.814 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.671 -3.231 5.003 1.00 0.00 H new ATOM 188 N CYS A 14 3.492 -2.331 4.757 1.00 0.00 N ATOM 189 CA CYS A 14 3.357 -2.943 3.405 1.00 0.00 C ATOM 190 C CYS A 14 4.737 -3.283 2.833 1.00 0.00 C ATOM 191 O CYS A 14 5.571 -2.419 2.647 1.00 0.00 O ATOM 192 CB CYS A 14 2.670 -1.874 2.555 1.00 0.00 C ATOM 193 SG CYS A 14 3.664 -0.362 2.566 1.00 0.00 S ATOM 0 H CYS A 14 3.440 -1.313 4.781 1.00 0.00 H new ATOM 0 HA CYS A 14 2.789 -3.873 3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.545 -2.232 1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.673 -1.669 2.945 1.00 0.00 H new ATOM 0 HG CYS A 14 2.967 0.619 2.075 1.00 0.00 H new ATOM 198 N LEU A 15 4.986 -4.536 2.554 1.00 0.00 N ATOM 199 CA LEU A 15 6.316 -4.922 1.997 1.00 0.00 C ATOM 200 C LEU A 15 6.294 -4.880 0.466 1.00 0.00 C ATOM 201 O LEU A 15 7.200 -4.368 -0.162 1.00 0.00 O ATOM 202 CB LEU A 15 6.564 -6.357 2.476 1.00 0.00 C ATOM 203 CG LEU A 15 6.325 -6.475 3.987 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.102 -7.678 4.527 1.00 0.00 C ATOM 205 CD2 LEU A 15 6.805 -5.207 4.701 1.00 0.00 C ATOM 0 H LEU A 15 4.329 -5.305 2.687 1.00 0.00 H new ATOM 0 HA LEU A 15 7.098 -4.238 2.327 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.904 -7.042 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.586 -6.652 2.241 1.00 0.00 H new ATOM 0 HG LEU A 15 5.258 -6.604 4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.936 -7.766 5.601 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.759 -8.586 4.031 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.166 -7.540 4.335 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.629 -5.304 5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.871 -5.068 4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.257 -4.345 4.320 1.00 0.00 H new ATOM 217 N HIS A 16 5.279 -5.432 -0.141 1.00 0.00 N ATOM 218 CA HIS A 16 5.220 -5.440 -1.635 1.00 0.00 C ATOM 219 C HIS A 16 4.089 -4.534 -2.128 1.00 0.00 C ATOM 220 O HIS A 16 3.027 -4.994 -2.498 1.00 0.00 O ATOM 221 CB HIS A 16 4.956 -6.903 -2.009 1.00 0.00 C ATOM 222 CG HIS A 16 5.798 -7.786 -1.130 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.340 -8.236 0.092 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.082 -8.258 -1.247 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.329 -8.938 0.668 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.417 -8.987 -0.107 1.00 0.00 N ATOM 0 H HIS A 16 4.490 -5.877 0.328 1.00 0.00 H new ATOM 0 HA HIS A 16 6.136 -5.065 -2.090 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.900 -7.141 -1.882 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.197 -7.074 -3.058 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.733 -8.090 -2.093 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.255 -9.406 1.639 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.301 -9.456 0.092 1.00 0.00 H new ATOM 234 N GLY A 17 4.312 -3.247 -2.138 1.00 0.00 N ATOM 235 CA GLY A 17 3.253 -2.310 -2.607 1.00 0.00 C ATOM 236 C GLY A 17 3.751 -0.868 -2.490 1.00 0.00 C ATOM 237 O GLY A 17 4.936 -0.616 -2.401 1.00 0.00 O ATOM 0 H GLY A 17 5.182 -2.805 -1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.990 -2.531 -3.641 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.348 -2.442 -2.013 1.00 0.00 H new ATOM 241 N GLN A 18 2.853 0.078 -2.488 1.00 0.00 N ATOM 242 CA GLN A 18 3.271 1.506 -2.377 1.00 0.00 C ATOM 243 C GLN A 18 2.511 2.193 -1.239 1.00 0.00 C ATOM 244 O GLN A 18 1.327 1.989 -1.059 1.00 0.00 O ATOM 245 CB GLN A 18 2.903 2.132 -3.723 1.00 0.00 C ATOM 246 CG GLN A 18 3.879 1.646 -4.796 1.00 0.00 C ATOM 247 CD GLN A 18 3.597 2.374 -6.111 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.533 1.759 -7.158 1.00 0.00 O ATOM 249 NE2 GLN A 18 3.424 3.668 -6.104 1.00 0.00 N ATOM 0 H GLN A 18 1.847 -0.075 -2.558 1.00 0.00 H new ATOM 0 HA GLN A 18 4.333 1.610 -2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.883 1.861 -3.995 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.936 3.219 -3.652 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.905 1.830 -4.479 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.777 0.570 -4.935 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.477 4.185 -5.226 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.235 4.162 -6.976 1.00 0.00 H new ATOM 258 N CYS A 19 3.182 3.007 -0.471 1.00 0.00 N ATOM 259 CA CYS A 19 2.498 3.707 0.654 1.00 0.00 C ATOM 260 C CYS A 19 1.754 4.940 0.135 1.00 0.00 C ATOM 261 O CYS A 19 2.276 5.708 -0.649 1.00 0.00 O ATOM 262 CB CYS A 19 3.619 4.119 1.608 1.00 0.00 C ATOM 263 SG CYS A 19 3.114 3.778 3.313 1.00 0.00 S ATOM 0 H CYS A 19 4.175 3.218 -0.574 1.00 0.00 H new ATOM 0 HA CYS A 19 1.759 3.073 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.532 3.573 1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.842 5.179 1.488 1.00 0.00 H new ATOM 0 HG CYS A 19 2.143 2.914 3.313 1.00 0.00 H new ATOM 268 N ILE A 20 0.538 5.135 0.566 1.00 0.00 N ATOM 269 CA ILE A 20 -0.240 6.317 0.096 1.00 0.00 C ATOM 270 C ILE A 20 -1.089 6.881 1.238 1.00 0.00 C ATOM 271 O ILE A 20 -1.177 6.304 2.303 1.00 0.00 O ATOM 272 CB ILE A 20 -1.135 5.782 -1.022 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.294 4.959 -2.001 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.780 6.952 -1.766 1.00 0.00 C ATOM 275 CD1 ILE A 20 0.723 5.870 -2.691 1.00 0.00 C ATOM 0 H ILE A 20 0.049 4.527 1.223 1.00 0.00 H new ATOM 0 HA ILE A 20 0.405 7.125 -0.248 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.913 5.152 -0.591 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.221 4.158 -1.471 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.938 4.488 -2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.418 6.569 -2.563 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.380 7.539 -1.071 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.002 7.583 -2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.322 5.284 -3.388 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.198 6.655 -3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.375 6.320 -1.942 1.00 0.00 H new ATOM 287 N TYR A 21 -1.717 8.004 1.023 1.00 0.00 N ATOM 288 CA TYR A 21 -2.563 8.606 2.092 1.00 0.00 C ATOM 289 C TYR A 21 -3.871 9.117 1.484 1.00 0.00 C ATOM 290 O TYR A 21 -3.880 9.689 0.413 1.00 0.00 O ATOM 291 CB TYR A 21 -1.730 9.762 2.645 1.00 0.00 C ATOM 292 CG TYR A 21 -2.589 10.619 3.540 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.480 11.540 2.978 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.493 10.496 4.932 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.277 12.338 3.808 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.289 11.294 5.761 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.180 12.215 5.200 1.00 0.00 C ATOM 298 OH TYR A 21 -4.966 13.003 6.018 1.00 0.00 O ATOM 0 H TYR A 21 -1.681 8.532 0.151 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.831 7.894 2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.878 9.375 3.203 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.330 10.360 1.826 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.553 11.635 1.905 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.805 9.785 5.365 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.966 13.048 3.375 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.216 11.199 6.834 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.776 12.792 6.956 1.00 0.00 H new ATOM 308 N LEU A 22 -4.978 8.906 2.142 1.00 0.00 N ATOM 309 CA LEU A 22 -6.275 9.377 1.569 1.00 0.00 C ATOM 310 C LEU A 22 -6.727 10.687 2.220 1.00 0.00 C ATOM 311 O LEU A 22 -6.658 10.855 3.421 1.00 0.00 O ATOM 312 CB LEU A 22 -7.267 8.256 1.872 1.00 0.00 C ATOM 313 CG LEU A 22 -7.365 7.327 0.663 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.127 8.030 -0.462 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.959 6.967 0.175 1.00 0.00 C ATOM 0 H LEU A 22 -5.043 8.433 3.043 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.194 9.582 0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.944 7.696 2.750 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.246 8.674 2.104 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.894 6.418 0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.197 7.367 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.130 8.285 -0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.599 8.940 -0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.032 6.304 -0.687 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.429 7.876 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.414 6.464 0.974 1.00 0.00 H new ATOM 327 N VAL A 23 -7.193 11.615 1.426 1.00 0.00 N ATOM 328 CA VAL A 23 -7.657 12.919 1.985 1.00 0.00 C ATOM 329 C VAL A 23 -9.151 12.858 2.320 1.00 0.00 C ATOM 330 O VAL A 23 -9.626 13.552 3.198 1.00 0.00 O ATOM 331 CB VAL A 23 -7.395 13.944 0.884 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.204 13.579 -0.361 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.811 15.329 1.381 1.00 0.00 C ATOM 0 H VAL A 23 -7.272 11.526 0.413 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.138 13.174 2.909 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.335 13.949 0.631 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.015 14.312 -1.145 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.908 12.590 -0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.266 13.575 -0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.627 16.066 0.600 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.872 15.322 1.631 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.231 15.587 2.267 1.00 0.00 H new ATOM 343 N ASP A 24 -9.894 12.028 1.640 1.00 0.00 N ATOM 344 CA ASP A 24 -11.352 11.923 1.938 1.00 0.00 C ATOM 345 C ASP A 24 -11.540 11.076 3.196 1.00 0.00 C ATOM 346 O ASP A 24 -12.571 11.105 3.839 1.00 0.00 O ATOM 347 CB ASP A 24 -11.959 11.226 0.721 1.00 0.00 C ATOM 348 CG ASP A 24 -11.526 11.954 -0.554 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.420 11.710 -1.004 1.00 0.00 O ATOM 350 OD2 ASP A 24 -12.308 12.745 -1.054 1.00 0.00 O ATOM 0 H ASP A 24 -9.557 11.420 0.894 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.822 12.890 2.116 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.636 10.186 0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -13.046 11.220 0.797 1.00 0.00 H new ATOM 355 N MET A 25 -10.527 10.343 3.556 1.00 0.00 N ATOM 356 CA MET A 25 -10.584 9.500 4.778 1.00 0.00 C ATOM 357 C MET A 25 -9.204 9.525 5.431 1.00 0.00 C ATOM 358 O MET A 25 -8.516 8.527 5.484 1.00 0.00 O ATOM 359 CB MET A 25 -10.934 8.094 4.286 1.00 0.00 C ATOM 360 CG MET A 25 -12.267 7.657 4.893 1.00 0.00 C ATOM 361 SD MET A 25 -12.454 5.866 4.710 1.00 0.00 S ATOM 362 CE MET A 25 -13.691 5.900 3.390 1.00 0.00 C ATOM 0 H MET A 25 -9.646 10.292 3.045 1.00 0.00 H new ATOM 0 HA MET A 25 -11.314 9.843 5.511 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.997 8.084 3.198 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.148 7.393 4.566 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.306 7.932 5.947 1.00 0.00 H new ATOM 0 HG3 MET A 25 -13.090 8.172 4.398 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.958 4.880 3.115 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.580 6.426 3.738 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.282 6.415 2.521 1.00 0.00 H new ATOM 372 N SER A 26 -8.796 10.684 5.891 1.00 0.00 N ATOM 373 CA SER A 26 -7.447 10.846 6.519 1.00 0.00 C ATOM 374 C SER A 26 -6.973 9.553 7.184 1.00 0.00 C ATOM 375 O SER A 26 -7.191 9.321 8.357 1.00 0.00 O ATOM 376 CB SER A 26 -7.631 11.952 7.556 1.00 0.00 C ATOM 377 OG SER A 26 -8.658 11.581 8.465 1.00 0.00 O ATOM 0 H SER A 26 -9.351 11.539 5.857 1.00 0.00 H new ATOM 0 HA SER A 26 -6.687 11.091 5.777 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.698 12.120 8.094 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.888 12.889 7.062 1.00 0.00 H new ATOM 0 HG SER A 26 -8.451 10.705 8.853 1.00 0.00 H new ATOM 383 N GLN A 27 -6.315 8.715 6.431 1.00 0.00 N ATOM 384 CA GLN A 27 -5.804 7.434 6.989 1.00 0.00 C ATOM 385 C GLN A 27 -4.693 6.892 6.086 1.00 0.00 C ATOM 386 O GLN A 27 -4.379 7.469 5.060 1.00 0.00 O ATOM 387 CB GLN A 27 -7.009 6.490 7.004 1.00 0.00 C ATOM 388 CG GLN A 27 -7.278 5.969 5.590 1.00 0.00 C ATOM 389 CD GLN A 27 -8.776 5.715 5.417 1.00 0.00 C ATOM 390 OE1 GLN A 27 -9.576 6.150 6.222 1.00 0.00 O ATOM 391 NE2 GLN A 27 -9.194 5.022 4.392 1.00 0.00 N ATOM 0 H GLN A 27 -6.108 8.866 5.444 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.381 7.549 7.987 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.820 5.655 7.679 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.887 7.013 7.382 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.934 6.694 4.852 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.720 5.049 5.418 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.523 4.657 3.716 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.191 4.846 4.268 1.00 0.00 H new ATOM 400 N ASN A 28 -4.099 5.792 6.451 1.00 0.00 N ATOM 401 CA ASN A 28 -3.011 5.222 5.607 1.00 0.00 C ATOM 402 C ASN A 28 -3.606 4.430 4.440 1.00 0.00 C ATOM 403 O ASN A 28 -4.726 3.961 4.500 1.00 0.00 O ATOM 404 CB ASN A 28 -2.225 4.300 6.540 1.00 0.00 C ATOM 405 CG ASN A 28 -3.157 3.225 7.102 1.00 0.00 C ATOM 406 OD1 ASN A 28 -3.738 3.398 8.154 1.00 0.00 O ATOM 407 ND2 ASN A 28 -3.324 2.113 6.439 1.00 0.00 N ATOM 0 H ASN A 28 -4.318 5.263 7.295 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.377 5.995 5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.401 3.835 5.999 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.786 4.877 7.354 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.943 1.389 6.805 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.836 1.968 5.555 1.00 0.00 H new ATOM 414 N TYR A 29 -2.864 4.279 3.378 1.00 0.00 N ATOM 415 CA TYR A 29 -3.382 3.520 2.206 1.00 0.00 C ATOM 416 C TYR A 29 -2.227 2.851 1.460 1.00 0.00 C ATOM 417 O TYR A 29 -1.585 3.453 0.624 1.00 0.00 O ATOM 418 CB TYR A 29 -4.051 4.568 1.322 1.00 0.00 C ATOM 419 CG TYR A 29 -4.864 3.879 0.250 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.232 3.059 -0.693 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.251 4.058 0.203 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.986 2.419 -1.683 1.00 0.00 C ATOM 423 CE2 TYR A 29 -7.007 3.416 -0.786 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.374 2.597 -1.730 1.00 0.00 C ATOM 425 OH TYR A 29 -7.119 1.965 -2.705 1.00 0.00 O ATOM 0 H TYR A 29 -1.920 4.649 3.271 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.074 2.730 2.498 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.694 5.210 1.924 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.297 5.209 0.866 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.162 2.920 -0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.739 4.691 0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.497 1.788 -2.411 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -8.078 3.552 -0.821 1.00 0.00 H new ATOM 0 HH TYR A 29 -8.065 2.195 -2.594 1.00 0.00 H new ATOM 435 N CYS A 30 -1.958 1.609 1.753 1.00 0.00 N ATOM 436 CA CYS A 30 -0.843 0.909 1.055 1.00 0.00 C ATOM 437 C CYS A 30 -1.400 -0.021 -0.025 1.00 0.00 C ATOM 438 O CYS A 30 -1.954 -1.062 0.267 1.00 0.00 O ATOM 439 CB CYS A 30 -0.135 0.104 2.146 1.00 0.00 C ATOM 440 SG CYS A 30 1.115 1.141 2.945 1.00 0.00 S ATOM 0 H CYS A 30 -2.460 1.050 2.443 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.165 1.603 0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.858 -0.245 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.333 -0.781 1.714 1.00 0.00 H new ATOM 0 HG CYS A 30 2.155 0.418 3.239 1.00 0.00 H new ATOM 445 N ARG A 31 -1.253 0.340 -1.271 1.00 0.00 N ATOM 446 CA ARG A 31 -1.772 -0.539 -2.360 1.00 0.00 C ATOM 447 C ARG A 31 -0.790 -1.686 -2.602 1.00 0.00 C ATOM 448 O ARG A 31 0.202 -1.533 -3.287 1.00 0.00 O ATOM 449 CB ARG A 31 -1.873 0.354 -3.600 1.00 0.00 C ATOM 450 CG ARG A 31 -2.027 -0.519 -4.850 1.00 0.00 C ATOM 451 CD ARG A 31 -3.077 -1.605 -4.596 1.00 0.00 C ATOM 452 NE ARG A 31 -4.343 -0.865 -4.338 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.062 -0.430 -5.337 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.860 -1.246 -5.971 1.00 0.00 N ATOM 455 NH2 ARG A 31 -4.983 0.820 -5.702 1.00 0.00 N ATOM 0 H ARG A 31 -0.799 1.199 -1.582 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.737 -0.980 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.725 1.028 -3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.982 0.976 -3.686 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.324 0.095 -5.700 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.071 -0.977 -5.106 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.175 -2.267 -5.456 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.803 -2.227 -3.744 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.649 -0.698 -3.379 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.922 -2.223 -5.686 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.422 -0.906 -6.752 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.359 1.457 -5.207 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.545 1.160 -6.483 1.00 0.00 H new ATOM 469 N CYS A 32 -1.054 -2.828 -2.034 1.00 0.00 N ATOM 470 CA CYS A 32 -0.130 -3.984 -2.218 1.00 0.00 C ATOM 471 C CYS A 32 -0.373 -4.655 -3.572 1.00 0.00 C ATOM 472 O CYS A 32 -1.272 -4.290 -4.304 1.00 0.00 O ATOM 473 CB CYS A 32 -0.466 -4.945 -1.078 1.00 0.00 C ATOM 474 SG CYS A 32 -0.087 -4.154 0.506 1.00 0.00 S ATOM 0 H CYS A 32 -1.869 -3.013 -1.450 1.00 0.00 H new ATOM 0 HA CYS A 32 0.916 -3.678 -2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.520 -5.219 -1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.107 -5.866 -1.183 1.00 0.00 H new ATOM 0 HG CYS A 32 0.328 -5.051 1.351 1.00 0.00 H new ATOM 479 N GLU A 33 0.421 -5.635 -3.907 1.00 0.00 N ATOM 480 CA GLU A 33 0.235 -6.329 -5.207 1.00 0.00 C ATOM 481 C GLU A 33 -0.906 -7.342 -5.090 1.00 0.00 C ATOM 482 O GLU A 33 -0.904 -8.197 -4.228 1.00 0.00 O ATOM 483 CB GLU A 33 1.568 -7.030 -5.469 1.00 0.00 C ATOM 484 CG GLU A 33 1.401 -8.039 -6.602 1.00 0.00 C ATOM 485 CD GLU A 33 2.763 -8.331 -7.233 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.186 -7.551 -8.069 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.360 -9.331 -6.868 1.00 0.00 O ATOM 0 H GLU A 33 1.190 -5.983 -3.335 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.027 -5.650 -6.018 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.331 -6.297 -5.731 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.909 -7.536 -4.565 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.961 -8.960 -6.220 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.717 -7.646 -7.354 1.00 0.00 H new ATOM 494 N VAL A 34 -1.886 -7.241 -5.944 1.00 0.00 N ATOM 495 CA VAL A 34 -3.036 -8.189 -5.877 1.00 0.00 C ATOM 496 C VAL A 34 -2.570 -9.614 -6.190 1.00 0.00 C ATOM 497 O VAL A 34 -3.307 -10.567 -6.033 1.00 0.00 O ATOM 498 CB VAL A 34 -4.019 -7.693 -6.939 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.352 -8.423 -6.779 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.247 -6.189 -6.765 1.00 0.00 C ATOM 0 H VAL A 34 -1.941 -6.543 -6.686 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.490 -8.220 -4.887 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.608 -7.889 -7.929 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.053 -8.070 -7.535 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.197 -9.495 -6.900 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.758 -8.225 -5.787 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.948 -5.837 -7.522 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.657 -5.995 -5.774 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.299 -5.662 -6.875 1.00 0.00 H new ATOM 510 N GLY A 35 -1.352 -9.766 -6.630 1.00 0.00 N ATOM 511 CA GLY A 35 -0.837 -11.127 -6.950 1.00 0.00 C ATOM 512 C GLY A 35 -0.448 -11.853 -5.660 1.00 0.00 C ATOM 513 O GLY A 35 -0.061 -13.005 -5.679 1.00 0.00 O ATOM 0 H GLY A 35 -0.690 -9.005 -6.782 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.598 -11.697 -7.483 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.027 -11.053 -7.610 1.00 0.00 H new ATOM 517 N TYR A 36 -0.551 -11.195 -4.535 1.00 0.00 N ATOM 518 CA TYR A 36 -0.189 -11.861 -3.249 1.00 0.00 C ATOM 519 C TYR A 36 -1.342 -12.754 -2.789 1.00 0.00 C ATOM 520 O TYR A 36 -2.432 -12.692 -3.321 1.00 0.00 O ATOM 521 CB TYR A 36 0.058 -10.720 -2.258 1.00 0.00 C ATOM 522 CG TYR A 36 1.542 -10.612 -1.996 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.365 -9.918 -2.894 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.099 -11.226 -0.866 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.742 -9.838 -2.661 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.479 -11.148 -0.641 1.00 0.00 C ATOM 527 CZ TYR A 36 4.298 -10.455 -1.537 1.00 0.00 C ATOM 528 OH TYR A 36 5.657 -10.388 -1.318 1.00 0.00 O ATOM 0 H TYR A 36 -0.869 -10.229 -4.451 1.00 0.00 H new ATOM 0 HA TYR A 36 0.690 -12.500 -3.340 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.323 -9.782 -2.661 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.477 -10.907 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.936 -9.445 -3.765 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.466 -11.758 -0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.376 -9.299 -3.350 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.911 -11.624 0.227 1.00 0.00 H new ATOM 0 HH TYR A 36 6.004 -11.287 -1.140 1.00 0.00 H new ATOM 538 N THR A 37 -1.118 -13.593 -1.812 1.00 0.00 N ATOM 539 CA THR A 37 -2.230 -14.484 -1.351 1.00 0.00 C ATOM 540 C THR A 37 -2.745 -14.044 0.020 1.00 0.00 C ATOM 541 O THR A 37 -3.190 -14.847 0.815 1.00 0.00 O ATOM 542 CB THR A 37 -1.643 -15.901 -1.282 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.417 -16.685 -0.386 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.193 -15.859 -0.797 1.00 0.00 C ATOM 0 H THR A 37 -0.231 -13.702 -1.319 1.00 0.00 H new ATOM 0 HA THR A 37 -3.079 -14.441 -2.033 1.00 0.00 H new ATOM 0 HB THR A 37 -1.666 -16.341 -2.279 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.128 -16.133 0.001 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.206 -16.872 -0.755 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.404 -15.263 -1.487 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.154 -15.412 0.196 1.00 0.00 H new ATOM 552 N GLY A 38 -2.703 -12.774 0.296 1.00 0.00 N ATOM 553 CA GLY A 38 -3.202 -12.284 1.610 1.00 0.00 C ATOM 554 C GLY A 38 -3.790 -10.884 1.436 1.00 0.00 C ATOM 555 O GLY A 38 -3.663 -10.273 0.394 1.00 0.00 O ATOM 0 H GLY A 38 -2.345 -12.053 -0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.960 -12.963 2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.389 -12.262 2.336 1.00 0.00 H new ATOM 559 N VAL A 39 -4.430 -10.367 2.448 1.00 0.00 N ATOM 560 CA VAL A 39 -5.021 -9.002 2.335 1.00 0.00 C ATOM 561 C VAL A 39 -3.970 -7.947 2.689 1.00 0.00 C ATOM 562 O VAL A 39 -4.290 -6.829 3.038 1.00 0.00 O ATOM 563 CB VAL A 39 -6.168 -8.979 3.345 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.602 -8.913 4.764 1.00 0.00 C ATOM 565 CG2 VAL A 39 -7.045 -7.751 3.090 1.00 0.00 C ATOM 0 H VAL A 39 -4.570 -10.829 3.347 1.00 0.00 H new ATOM 0 HA VAL A 39 -5.368 -8.782 1.325 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.765 -9.884 3.235 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.422 -8.897 5.482 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.976 -9.787 4.947 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.004 -8.009 4.875 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.864 -7.733 3.809 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.446 -6.847 3.199 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -7.451 -7.797 2.079 1.00 0.00 H new ATOM 575 N ARG A 40 -2.715 -8.298 2.605 1.00 0.00 N ATOM 576 CA ARG A 40 -1.643 -7.326 2.941 1.00 0.00 C ATOM 577 C ARG A 40 -0.507 -7.420 1.913 1.00 0.00 C ATOM 578 O ARG A 40 -0.563 -6.823 0.858 1.00 0.00 O ATOM 579 CB ARG A 40 -1.182 -7.737 4.335 1.00 0.00 C ATOM 580 CG ARG A 40 -0.080 -6.790 4.795 1.00 0.00 C ATOM 581 CD ARG A 40 0.632 -7.383 6.004 1.00 0.00 C ATOM 582 NE ARG A 40 0.944 -8.786 5.614 1.00 0.00 N ATOM 583 CZ ARG A 40 1.158 -9.686 6.534 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.028 -9.460 7.479 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.501 -10.815 6.508 1.00 0.00 N ATOM 0 H ARG A 40 -2.388 -9.220 2.317 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.980 -6.290 2.922 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.019 -7.707 5.032 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.815 -8.763 4.322 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.632 -6.624 3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.504 -5.819 5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.540 -6.827 6.240 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.001 -7.351 6.891 1.00 0.00 H new ATOM 0 HE ARG A 40 0.990 -9.043 4.628 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.542 -8.579 7.499 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.195 -10.164 8.198 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.179 -10.993 5.769 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.668 -11.519 7.227 1.00 0.00 H new ATOM 599 N CYS A 41 0.511 -8.172 2.215 1.00 0.00 N ATOM 600 CA CYS A 41 1.664 -8.335 1.284 1.00 0.00 C ATOM 601 C CYS A 41 2.843 -8.917 2.062 1.00 0.00 C ATOM 602 O CYS A 41 3.799 -8.235 2.373 1.00 0.00 O ATOM 603 CB CYS A 41 2.002 -6.937 0.748 1.00 0.00 C ATOM 604 SG CYS A 41 1.916 -5.717 2.080 1.00 0.00 S ATOM 0 H CYS A 41 0.596 -8.693 3.088 1.00 0.00 H new ATOM 0 HA CYS A 41 1.434 -9.008 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.001 -6.939 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.307 -6.667 -0.047 1.00 0.00 H new ATOM 0 HG CYS A 41 1.638 -4.549 1.581 1.00 0.00 H new ATOM 609 N GLU A 42 2.767 -10.173 2.398 1.00 0.00 N ATOM 610 CA GLU A 42 3.876 -10.806 3.169 1.00 0.00 C ATOM 611 C GLU A 42 4.252 -12.160 2.562 1.00 0.00 C ATOM 612 O GLU A 42 5.386 -12.590 2.644 1.00 0.00 O ATOM 613 CB GLU A 42 3.327 -10.983 4.582 1.00 0.00 C ATOM 614 CG GLU A 42 4.489 -11.023 5.577 1.00 0.00 C ATOM 615 CD GLU A 42 4.218 -12.092 6.638 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.711 -13.141 6.276 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.523 -11.843 7.792 1.00 0.00 O ATOM 0 H GLU A 42 1.986 -10.790 2.173 1.00 0.00 H new ATOM 0 HA GLU A 42 4.781 -10.198 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.652 -10.163 4.827 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.747 -11.904 4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.421 -11.242 5.055 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.610 -10.049 6.050 1.00 0.00 H new ATOM 624 N HIS A 43 3.321 -12.835 1.939 1.00 0.00 N ATOM 625 CA HIS A 43 3.653 -14.146 1.322 1.00 0.00 C ATOM 626 C HIS A 43 3.192 -14.167 -0.140 1.00 0.00 C ATOM 627 O HIS A 43 2.011 -14.117 -0.446 1.00 0.00 O ATOM 628 CB HIS A 43 2.935 -15.208 2.164 1.00 0.00 C ATOM 629 CG HIS A 43 1.464 -14.910 2.264 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.768 -13.832 2.757 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.506 -15.816 1.843 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.598 -14.066 2.643 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.700 -15.276 2.086 1.00 0.00 N flip ATOM 0 H HIS A 43 2.352 -12.535 1.833 1.00 0.00 H new ATOM 0 HA HIS A 43 4.726 -14.336 1.311 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.081 -16.192 1.718 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.372 -15.243 3.162 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.694 -16.783 1.399 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.403 -13.411 2.941 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -1.586 -15.734 1.871 1.00 0.00 H new ATOM 641 N PHE A 44 4.136 -14.224 -1.039 1.00 0.00 N ATOM 642 CA PHE A 44 3.811 -14.233 -2.493 1.00 0.00 C ATOM 643 C PHE A 44 3.376 -15.634 -2.924 1.00 0.00 C ATOM 644 O PHE A 44 4.177 -16.541 -3.034 1.00 0.00 O ATOM 645 CB PHE A 44 5.127 -13.834 -3.163 1.00 0.00 C ATOM 646 CG PHE A 44 4.928 -13.640 -4.648 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.999 -12.704 -5.118 1.00 0.00 C ATOM 648 CD2 PHE A 44 5.685 -14.391 -5.556 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.826 -12.521 -6.495 1.00 0.00 C ATOM 650 CE2 PHE A 44 5.511 -14.209 -6.932 1.00 0.00 C ATOM 651 CZ PHE A 44 4.583 -13.272 -7.403 1.00 0.00 C ATOM 0 H PHE A 44 5.132 -14.265 -0.824 1.00 0.00 H new ATOM 0 HA PHE A 44 2.992 -13.563 -2.757 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.504 -12.913 -2.717 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.879 -14.604 -2.988 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.416 -12.123 -4.418 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.404 -15.111 -5.194 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.108 -11.800 -6.857 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.093 -14.791 -7.631 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.451 -13.129 -8.465 1.00 0.00 H new ATOM 661 N PHE A 45 2.106 -15.818 -3.165 1.00 0.00 N ATOM 662 CA PHE A 45 1.609 -17.158 -3.582 1.00 0.00 C ATOM 663 C PHE A 45 2.197 -17.532 -4.951 1.00 0.00 C ATOM 664 O PHE A 45 2.390 -18.691 -5.260 1.00 0.00 O ATOM 665 CB PHE A 45 0.076 -16.999 -3.622 1.00 0.00 C ATOM 666 CG PHE A 45 -0.481 -17.267 -5.003 1.00 0.00 C ATOM 667 CD1 PHE A 45 -0.357 -18.536 -5.579 1.00 0.00 C ATOM 668 CD2 PHE A 45 -1.127 -16.240 -5.699 1.00 0.00 C ATOM 669 CE1 PHE A 45 -0.879 -18.777 -6.856 1.00 0.00 C ATOM 670 CE2 PHE A 45 -1.651 -16.481 -6.974 1.00 0.00 C ATOM 671 CZ PHE A 45 -1.526 -17.750 -7.554 1.00 0.00 C ATOM 0 H PHE A 45 1.390 -15.095 -3.090 1.00 0.00 H new ATOM 0 HA PHE A 45 1.903 -17.962 -2.908 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.379 -17.684 -2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.193 -15.989 -3.311 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.140 -19.328 -5.040 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.221 -15.261 -5.252 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.782 -19.756 -7.303 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.152 -15.689 -7.511 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.928 -17.936 -8.539 1.00 0.00 H new ATOM 681 N LEU A 46 2.480 -16.556 -5.769 1.00 0.00 N ATOM 682 CA LEU A 46 3.052 -16.851 -7.113 1.00 0.00 C ATOM 683 C LEU A 46 4.581 -16.862 -7.047 1.00 0.00 C ATOM 684 O LEU A 46 5.201 -16.796 -8.096 1.00 0.00 O ATOM 685 CB LEU A 46 2.560 -15.710 -8.002 1.00 0.00 C ATOM 686 CG LEU A 46 1.043 -15.801 -8.153 1.00 0.00 C ATOM 687 CD1 LEU A 46 0.431 -14.408 -7.998 1.00 0.00 C ATOM 688 CD2 LEU A 46 0.702 -16.362 -9.535 1.00 0.00 C ATOM 689 OXT LEU A 46 5.107 -16.938 -5.949 1.00 0.00 O ATOM 0 H LEU A 46 2.340 -15.567 -5.565 1.00 0.00 H new ATOM 0 HA LEU A 46 2.747 -17.827 -7.491 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.836 -14.750 -7.566 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.038 -15.765 -8.980 1.00 0.00 H new ATOM 0 HG LEU A 46 0.639 -16.460 -7.385 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.652 -14.472 -8.106 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.675 -14.011 -7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.833 -13.746 -8.765 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.381 -16.428 -9.644 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.105 -15.704 -10.305 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.138 -17.355 -9.642 1.00 0.00 H new TER 701 LEU A 46