USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 326 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 Single : A 5 THR OG1 : rot 180:sc=0.000512 USER MOD Single : A 6 ASN : amide:sc= 0.697 K(o=0.7,f=-9!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -167:sc= 1.22 (180deg=0.634) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.776 USER MOD Single : A 18 SER OG : rot -135:sc= 1.21 USER MOD Single : A 22 THR OG1 : rot 122:sc= 1.19 USER MOD Single : A 29 SER OG : rot 70:sc= 1.26 USER MOD Single : A 33 ASN : amide:sc= -0.806 K(o=-0.81,f=-4.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00712 USER MOD Single : A 40 ASN : amide:sc= -0.184 K(o=-0.18,f=-0.88) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 -6.467 0.051 10.024 1.00 0.00 N ATOM 40 CA ILE A 3 -5.394 0.097 9.068 1.00 0.00 C ATOM 41 C ILE A 3 -5.970 0.196 7.634 1.00 0.00 C ATOM 42 O ILE A 3 -5.809 -0.673 6.786 1.00 0.00 O ATOM 43 CB ILE A 3 -4.389 -1.104 9.265 1.00 0.00 C ATOM 44 CG1 ILE A 3 -3.132 -0.935 8.404 1.00 0.00 C ATOM 45 CG2 ILE A 3 -5.034 -2.478 9.064 1.00 0.00 C ATOM 46 CD1 ILE A 3 -2.295 0.261 8.800 1.00 0.00 C ATOM 0 HA ILE A 3 -4.800 0.996 9.236 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.085 -1.070 10.311 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.524 -1.837 8.479 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.426 -0.835 7.359 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.286 -3.257 9.215 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.843 -2.609 9.782 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.432 -2.548 8.052 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.421 0.324 8.152 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.888 1.170 8.698 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.972 0.152 9.835 1.00 0.00 H new ATOM 58 N CYS A 4 -6.646 1.288 7.379 1.00 0.00 N ATOM 59 CA CYS A 4 -7.302 1.502 6.111 1.00 0.00 C ATOM 60 C CYS A 4 -6.385 2.058 5.034 1.00 0.00 C ATOM 61 O CYS A 4 -6.696 3.033 4.368 1.00 0.00 O ATOM 62 CB CYS A 4 -8.588 2.313 6.261 1.00 0.00 C ATOM 63 SG CYS A 4 -10.097 1.289 6.531 1.00 0.00 S ATOM 0 H CYS A 4 -6.758 2.054 8.043 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.588 0.512 5.756 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.475 3.002 7.098 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.729 2.919 5.366 1.00 0.00 H new ATOM 68 N THR A 5 -5.245 1.447 4.906 1.00 0.00 N ATOM 69 CA THR A 5 -4.356 1.717 3.826 1.00 0.00 C ATOM 70 C THR A 5 -4.731 0.722 2.718 1.00 0.00 C ATOM 71 O THR A 5 -5.463 -0.229 3.003 1.00 0.00 O ATOM 72 CB THR A 5 -2.909 1.489 4.292 1.00 0.00 C ATOM 73 OG1 THR A 5 -2.823 1.842 5.686 1.00 0.00 O ATOM 74 CG2 THR A 5 -1.944 2.361 3.505 1.00 0.00 C ATOM 0 H THR A 5 -4.906 0.740 5.558 1.00 0.00 H new ATOM 0 HA THR A 5 -4.432 2.745 3.472 1.00 0.00 H new ATOM 0 HB THR A 5 -2.642 0.444 4.133 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.906 1.702 6.003 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.926 2.182 3.852 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.014 2.116 2.445 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.199 3.410 3.653 1.00 0.00 H new ATOM 82 N ASN A 6 -4.296 0.938 1.488 1.00 0.00 N ATOM 83 CA ASN A 6 -4.603 -0.013 0.403 1.00 0.00 C ATOM 84 C ASN A 6 -3.652 0.146 -0.774 1.00 0.00 C ATOM 85 O ASN A 6 -3.104 1.229 -0.973 1.00 0.00 O ATOM 86 CB ASN A 6 -6.093 0.028 -0.003 1.00 0.00 C ATOM 87 CG ASN A 6 -6.393 -0.372 -1.430 1.00 0.00 C ATOM 88 OD1 ASN A 6 -6.493 0.480 -2.312 1.00 0.00 O ATOM 89 ND2 ASN A 6 -6.490 -1.656 -1.680 1.00 0.00 N ATOM 0 H ASN A 6 -3.738 1.744 1.207 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.433 -1.017 0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.651 -0.629 0.664 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.467 1.039 0.158 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.654 -1.979 -2.634 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.401 -2.331 -0.921 1.00 0.00 H new ATOM 96 N CYS A 7 -3.427 -0.923 -1.525 1.00 0.00 N ATOM 97 CA CYS A 7 -2.489 -0.906 -2.648 1.00 0.00 C ATOM 98 C CYS A 7 -2.985 -0.018 -3.802 1.00 0.00 C ATOM 99 O CYS A 7 -2.211 0.790 -4.344 1.00 0.00 O ATOM 100 CB CYS A 7 -2.204 -2.333 -3.143 1.00 0.00 C ATOM 101 SG CYS A 7 -0.919 -2.454 -4.437 1.00 0.00 S ATOM 0 H CYS A 7 -3.884 -1.823 -1.378 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.558 -0.472 -2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.902 -2.944 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.130 -2.760 -3.529 1.00 0.00 H new ATOM 106 N CYS A 8 -4.277 -0.136 -4.146 1.00 0.00 N ATOM 107 CA CYS A 8 -4.871 0.637 -5.247 1.00 0.00 C ATOM 108 C CYS A 8 -4.720 2.105 -4.974 1.00 0.00 C ATOM 109 O CYS A 8 -4.157 2.840 -5.768 1.00 0.00 O ATOM 110 CB CYS A 8 -6.355 0.296 -5.429 1.00 0.00 C ATOM 111 SG CYS A 8 -7.143 1.059 -6.901 1.00 0.00 S ATOM 0 H CYS A 8 -4.932 -0.761 -3.676 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.347 0.376 -6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.459 -0.787 -5.498 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.898 0.612 -4.538 1.00 0.00 H new ATOM 116 N ALA A 9 -5.146 2.510 -3.808 1.00 0.00 N ATOM 117 CA ALA A 9 -5.053 3.903 -3.385 1.00 0.00 C ATOM 118 C ALA A 9 -3.686 4.189 -2.750 1.00 0.00 C ATOM 119 O ALA A 9 -3.542 5.090 -1.910 1.00 0.00 O ATOM 120 CB ALA A 9 -6.166 4.222 -2.408 1.00 0.00 C ATOM 0 H ALA A 9 -5.569 1.892 -3.116 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.159 4.540 -4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.090 5.264 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.130 4.057 -2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.080 3.575 -1.535 1.00 0.00 H new ATOM 126 N GLY A 10 -2.698 3.415 -3.128 1.00 0.00 N ATOM 127 CA GLY A 10 -1.391 3.581 -2.590 1.00 0.00 C ATOM 128 C GLY A 10 -0.545 4.469 -3.444 1.00 0.00 C ATOM 129 O GLY A 10 -0.780 4.590 -4.648 1.00 0.00 O ATOM 0 H GLY A 10 -2.786 2.663 -3.811 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.462 4.002 -1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.912 2.607 -2.493 1.00 0.00 H new ATOM 133 N THR A 11 0.437 5.056 -2.835 1.00 0.00 N ATOM 134 CA THR A 11 1.315 5.984 -3.484 1.00 0.00 C ATOM 135 C THR A 11 2.436 5.265 -4.250 1.00 0.00 C ATOM 136 O THR A 11 3.328 4.636 -3.641 1.00 0.00 O ATOM 137 CB THR A 11 1.922 6.938 -2.437 1.00 0.00 C ATOM 138 OG1 THR A 11 0.874 7.371 -1.538 1.00 0.00 O ATOM 139 CG2 THR A 11 2.543 8.156 -3.105 1.00 0.00 C ATOM 0 H THR A 11 0.657 4.901 -1.851 1.00 0.00 H new ATOM 0 HA THR A 11 0.731 6.552 -4.208 1.00 0.00 H new ATOM 0 HB THR A 11 2.703 6.409 -1.890 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.249 7.978 -0.866 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.964 8.813 -2.344 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.332 7.835 -3.785 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.778 8.693 -3.665 1.00 0.00 H new ATOM 147 N LYS A 12 2.340 5.325 -5.580 1.00 0.00 N ATOM 148 CA LYS A 12 3.360 4.809 -6.500 1.00 0.00 C ATOM 149 C LYS A 12 4.762 5.277 -6.073 1.00 0.00 C ATOM 150 O LYS A 12 4.946 6.428 -5.650 1.00 0.00 O ATOM 151 CB LYS A 12 3.062 5.317 -7.915 1.00 0.00 C ATOM 152 CG LYS A 12 4.049 4.877 -8.978 1.00 0.00 C ATOM 153 CD LYS A 12 4.259 5.970 -10.007 1.00 0.00 C ATOM 154 CE LYS A 12 5.106 7.109 -9.454 1.00 0.00 C ATOM 155 NZ LYS A 12 5.109 8.283 -10.351 1.00 0.00 N ATOM 0 H LYS A 12 1.539 5.740 -6.057 1.00 0.00 H new ATOM 0 HA LYS A 12 3.336 3.719 -6.479 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.067 4.979 -8.203 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.035 6.406 -7.895 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.001 4.622 -8.513 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.683 3.975 -9.469 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.743 5.551 -10.889 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.292 6.358 -10.328 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.726 7.402 -8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.129 6.762 -9.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.858 8.942 -10.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.283 7.973 -11.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.187 8.762 -10.299 1.00 0.00 H new ATOM 169 N GLY A 13 5.726 4.410 -6.199 1.00 0.00 N ATOM 170 CA GLY A 13 7.060 4.709 -5.757 1.00 0.00 C ATOM 171 C GLY A 13 7.396 3.914 -4.527 1.00 0.00 C ATOM 172 O GLY A 13 8.469 3.331 -4.422 1.00 0.00 O ATOM 0 H GLY A 13 5.612 3.482 -6.608 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.772 4.482 -6.550 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.149 5.774 -5.545 1.00 0.00 H new ATOM 176 N CYS A 14 6.466 3.859 -3.604 1.00 0.00 N ATOM 177 CA CYS A 14 6.662 3.101 -2.398 1.00 0.00 C ATOM 178 C CYS A 14 5.884 1.803 -2.497 1.00 0.00 C ATOM 179 O CYS A 14 4.758 1.775 -3.024 1.00 0.00 O ATOM 180 CB CYS A 14 6.274 3.917 -1.161 1.00 0.00 C ATOM 181 SG CYS A 14 7.315 5.414 -0.906 1.00 0.00 S ATOM 0 H CYS A 14 5.565 4.332 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 14 7.719 2.862 -2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.231 4.221 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.346 3.280 -0.279 1.00 0.00 H new ATOM 186 N LYS A 15 6.466 0.732 -2.020 1.00 0.00 N ATOM 187 CA LYS A 15 5.880 -0.564 -2.181 1.00 0.00 C ATOM 188 C LYS A 15 5.166 -0.980 -0.918 1.00 0.00 C ATOM 189 O LYS A 15 5.710 -0.908 0.174 1.00 0.00 O ATOM 190 CB LYS A 15 6.951 -1.581 -2.599 1.00 0.00 C ATOM 191 CG LYS A 15 7.793 -1.106 -3.783 1.00 0.00 C ATOM 192 CD LYS A 15 8.514 -2.243 -4.478 1.00 0.00 C ATOM 193 CE LYS A 15 9.394 -1.718 -5.605 1.00 0.00 C ATOM 194 NZ LYS A 15 9.940 -2.801 -6.452 1.00 0.00 N ATOM 0 H LYS A 15 7.352 0.738 -1.514 1.00 0.00 H new ATOM 0 HA LYS A 15 5.135 -0.525 -2.976 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.606 -1.781 -1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.468 -2.523 -2.858 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.150 -0.596 -4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.524 -0.376 -3.435 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.125 -2.787 -3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.787 -2.950 -4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.814 -1.034 -6.225 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.217 -1.144 -5.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.531 -2.390 -7.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.516 -3.441 -5.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.157 -3.335 -6.881 1.00 0.00 H new ATOM 208 N TYR A 16 3.955 -1.391 -1.071 1.00 0.00 N ATOM 209 CA TYR A 16 3.122 -1.755 0.031 1.00 0.00 C ATOM 210 C TYR A 16 3.385 -3.174 0.433 1.00 0.00 C ATOM 211 O TYR A 16 3.436 -4.097 -0.420 1.00 0.00 O ATOM 212 CB TYR A 16 1.660 -1.478 -0.289 1.00 0.00 C ATOM 213 CG TYR A 16 1.364 0.004 -0.270 1.00 0.00 C ATOM 214 CD1 TYR A 16 1.754 0.826 -1.319 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.734 0.586 0.814 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.521 2.178 -1.288 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.500 1.940 0.855 1.00 0.00 C ATOM 218 CZ TYR A 16 0.894 2.732 -0.198 1.00 0.00 C ATOM 219 OH TYR A 16 0.665 4.092 -0.160 1.00 0.00 O ATOM 0 H TYR A 16 3.504 -1.487 -1.981 1.00 0.00 H new ATOM 0 HA TYR A 16 3.367 -1.137 0.895 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.417 -1.887 -1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.024 -1.987 0.435 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.250 0.393 -2.175 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.421 -0.033 1.642 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.828 2.802 -2.114 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.009 2.380 1.710 1.00 0.00 H new ATOM 0 HH TYR A 16 0.212 4.324 0.677 1.00 0.00 H new ATOM 229 N PHE A 17 3.554 -3.348 1.712 1.00 0.00 N ATOM 230 CA PHE A 17 4.041 -4.558 2.272 1.00 0.00 C ATOM 231 C PHE A 17 3.350 -4.903 3.603 1.00 0.00 C ATOM 232 O PHE A 17 2.893 -4.017 4.357 1.00 0.00 O ATOM 233 CB PHE A 17 5.570 -4.372 2.356 1.00 0.00 C ATOM 234 CG PHE A 17 6.342 -5.012 3.455 1.00 0.00 C ATOM 235 CD1 PHE A 17 6.852 -6.289 3.340 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.619 -4.281 4.586 1.00 0.00 C ATOM 237 CE1 PHE A 17 7.620 -6.821 4.356 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.386 -4.791 5.587 1.00 0.00 C ATOM 239 CZ PHE A 17 7.888 -6.062 5.483 1.00 0.00 C ATOM 0 H PHE A 17 3.349 -2.628 2.405 1.00 0.00 H new ATOM 0 HA PHE A 17 3.809 -5.430 1.661 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.991 -4.728 1.416 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.763 -3.300 2.407 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.650 -6.873 2.454 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.220 -3.282 4.682 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.010 -7.825 4.273 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.599 -4.195 6.462 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.492 -6.471 6.279 1.00 0.00 H new ATOM 249 N SER A 18 3.235 -6.186 3.831 1.00 0.00 N ATOM 250 CA SER A 18 2.602 -6.752 4.994 1.00 0.00 C ATOM 251 C SER A 18 3.641 -6.975 6.076 1.00 0.00 C ATOM 252 O SER A 18 4.757 -7.448 5.793 1.00 0.00 O ATOM 253 CB SER A 18 1.930 -8.094 4.620 1.00 0.00 C ATOM 254 OG SER A 18 1.389 -8.764 5.759 1.00 0.00 O ATOM 0 H SER A 18 3.593 -6.892 3.187 1.00 0.00 H new ATOM 0 HA SER A 18 1.840 -6.066 5.365 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.135 -7.911 3.897 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.660 -8.741 4.134 1.00 0.00 H new ATOM 0 HG SER A 18 1.622 -9.715 5.720 1.00 0.00 H new ATOM 260 N ASP A 19 3.240 -6.708 7.308 1.00 0.00 N ATOM 261 CA ASP A 19 4.100 -6.773 8.507 1.00 0.00 C ATOM 262 C ASP A 19 4.577 -8.192 8.804 1.00 0.00 C ATOM 263 O ASP A 19 5.497 -8.393 9.587 1.00 0.00 O ATOM 264 CB ASP A 19 3.353 -6.214 9.738 1.00 0.00 C ATOM 265 CG ASP A 19 2.456 -7.237 10.427 1.00 0.00 C ATOM 266 OD1 ASP A 19 1.381 -7.600 9.873 1.00 0.00 O ATOM 267 OD2 ASP A 19 2.810 -7.696 11.529 1.00 0.00 O ATOM 0 H ASP A 19 2.282 -6.431 7.521 1.00 0.00 H new ATOM 0 HA ASP A 19 4.978 -6.162 8.297 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.083 -5.841 10.457 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.747 -5.362 9.429 1.00 0.00 H new ATOM 272 N ASP A 20 3.959 -9.164 8.181 1.00 0.00 N ATOM 273 CA ASP A 20 4.351 -10.555 8.375 1.00 0.00 C ATOM 274 C ASP A 20 5.505 -10.925 7.434 1.00 0.00 C ATOM 275 O ASP A 20 6.077 -12.010 7.526 1.00 0.00 O ATOM 276 CB ASP A 20 3.157 -11.495 8.169 1.00 0.00 C ATOM 277 CG ASP A 20 2.974 -11.926 6.736 1.00 0.00 C ATOM 278 OD1 ASP A 20 2.599 -11.082 5.886 1.00 0.00 O ATOM 279 OD2 ASP A 20 3.194 -13.115 6.432 1.00 0.00 O ATOM 0 H ASP A 20 3.182 -9.028 7.534 1.00 0.00 H new ATOM 0 HA ASP A 20 4.696 -10.671 9.403 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.289 -12.379 8.793 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.249 -10.997 8.510 1.00 0.00 H new ATOM 284 N GLY A 21 5.844 -10.007 6.543 1.00 0.00 N ATOM 285 CA GLY A 21 6.936 -10.227 5.623 1.00 0.00 C ATOM 286 C GLY A 21 6.460 -10.540 4.226 1.00 0.00 C ATOM 287 O GLY A 21 7.094 -11.305 3.503 1.00 0.00 O ATOM 0 H GLY A 21 5.377 -9.106 6.441 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.570 -9.340 5.597 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.553 -11.049 5.986 1.00 0.00 H new ATOM 291 N THR A 22 5.365 -9.948 3.829 1.00 0.00 N ATOM 292 CA THR A 22 4.824 -10.216 2.519 1.00 0.00 C ATOM 293 C THR A 22 4.779 -8.952 1.671 1.00 0.00 C ATOM 294 O THR A 22 4.149 -7.968 2.049 1.00 0.00 O ATOM 295 CB THR A 22 3.402 -10.820 2.623 1.00 0.00 C ATOM 296 OG1 THR A 22 3.419 -11.927 3.522 1.00 0.00 O ATOM 297 CG2 THR A 22 2.897 -11.296 1.267 1.00 0.00 C ATOM 0 H THR A 22 4.832 -9.281 4.388 1.00 0.00 H new ATOM 0 HA THR A 22 5.484 -10.937 2.037 1.00 0.00 H new ATOM 0 HB THR A 22 2.734 -10.040 2.988 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.779 -11.769 4.247 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.896 -11.714 1.378 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.864 -10.454 0.575 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.569 -12.061 0.877 1.00 0.00 H new ATOM 305 N PHE A 23 5.465 -8.972 0.558 1.00 0.00 N ATOM 306 CA PHE A 23 5.408 -7.897 -0.387 1.00 0.00 C ATOM 307 C PHE A 23 4.078 -7.995 -1.115 1.00 0.00 C ATOM 308 O PHE A 23 3.707 -9.070 -1.594 1.00 0.00 O ATOM 309 CB PHE A 23 6.570 -8.009 -1.384 1.00 0.00 C ATOM 310 CG PHE A 23 6.443 -7.088 -2.570 1.00 0.00 C ATOM 311 CD1 PHE A 23 6.553 -5.720 -2.418 1.00 0.00 C ATOM 312 CD2 PHE A 23 6.189 -7.599 -3.834 1.00 0.00 C ATOM 313 CE1 PHE A 23 6.415 -4.879 -3.499 1.00 0.00 C ATOM 314 CE2 PHE A 23 6.048 -6.760 -4.918 1.00 0.00 C ATOM 315 CZ PHE A 23 6.161 -5.396 -4.750 1.00 0.00 C ATOM 0 H PHE A 23 6.080 -9.739 0.284 1.00 0.00 H new ATOM 0 HA PHE A 23 5.493 -6.936 0.120 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.504 -7.792 -0.865 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.634 -9.037 -1.739 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.749 -5.305 -1.440 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.101 -8.667 -3.970 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.506 -3.811 -3.366 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.849 -7.170 -5.897 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.051 -4.735 -5.597 1.00 0.00 H new ATOM 325 N VAL A 24 3.353 -6.917 -1.167 1.00 0.00 N ATOM 326 CA VAL A 24 2.080 -6.942 -1.816 1.00 0.00 C ATOM 327 C VAL A 24 2.217 -6.392 -3.217 1.00 0.00 C ATOM 328 O VAL A 24 2.189 -7.141 -4.188 1.00 0.00 O ATOM 329 CB VAL A 24 1.012 -6.146 -1.032 1.00 0.00 C ATOM 330 CG1 VAL A 24 -0.383 -6.505 -1.510 1.00 0.00 C ATOM 331 CG2 VAL A 24 1.143 -6.396 0.460 1.00 0.00 C ATOM 0 H VAL A 24 3.620 -6.016 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 24 1.744 -7.978 -1.856 1.00 0.00 H new ATOM 0 HB VAL A 24 1.176 -5.085 -1.218 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.119 -5.934 -0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.476 -6.269 -2.570 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.557 -7.570 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.382 -5.826 0.993 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.010 -7.458 0.664 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.132 -6.083 0.796 1.00 0.00 H new ATOM 341 N CYS A 25 2.415 -5.101 -3.314 1.00 0.00 N ATOM 342 CA CYS A 25 2.536 -4.422 -4.594 1.00 0.00 C ATOM 343 C CYS A 25 2.946 -3.003 -4.341 1.00 0.00 C ATOM 344 O CYS A 25 2.890 -2.542 -3.211 1.00 0.00 O ATOM 345 CB CYS A 25 1.200 -4.455 -5.376 1.00 0.00 C ATOM 346 SG CYS A 25 -0.307 -4.381 -4.331 1.00 0.00 S ATOM 0 H CYS A 25 2.498 -4.482 -2.507 1.00 0.00 H new ATOM 0 HA CYS A 25 3.285 -4.933 -5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.183 -3.617 -6.073 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.167 -5.367 -5.972 1.00 0.00 H new ATOM 351 N GLU A 26 3.373 -2.322 -5.359 1.00 0.00 N ATOM 352 CA GLU A 26 3.738 -0.942 -5.240 1.00 0.00 C ATOM 353 C GLU A 26 2.458 -0.144 -5.402 1.00 0.00 C ATOM 354 O GLU A 26 1.490 -0.672 -5.955 1.00 0.00 O ATOM 355 CB GLU A 26 4.736 -0.573 -6.336 1.00 0.00 C ATOM 356 CG GLU A 26 5.552 0.669 -6.036 1.00 0.00 C ATOM 357 CD GLU A 26 6.222 1.224 -7.250 1.00 0.00 C ATOM 358 OE1 GLU A 26 7.315 0.744 -7.625 1.00 0.00 O ATOM 359 OE2 GLU A 26 5.661 2.143 -7.865 1.00 0.00 O ATOM 0 H GLU A 26 3.479 -2.707 -6.298 1.00 0.00 H new ATOM 0 HA GLU A 26 4.209 -0.735 -4.279 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.414 -1.412 -6.492 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.195 -0.422 -7.270 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.902 1.430 -5.604 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.306 0.431 -5.286 1.00 0.00 H new ATOM 366 N GLY A 27 2.442 1.084 -4.916 1.00 0.00 N ATOM 367 CA GLY A 27 1.256 1.922 -5.015 1.00 0.00 C ATOM 368 C GLY A 27 0.703 1.999 -6.427 1.00 0.00 C ATOM 369 O GLY A 27 1.446 2.271 -7.379 1.00 0.00 O ATOM 0 H GLY A 27 3.235 1.525 -4.449 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.486 1.533 -4.349 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.498 2.927 -4.670 1.00 0.00 H new ATOM 373 N GLU A 28 -0.580 1.721 -6.569 1.00 0.00 N ATOM 374 CA GLU A 28 -1.228 1.716 -7.872 1.00 0.00 C ATOM 375 C GLU A 28 -1.567 3.136 -8.330 1.00 0.00 C ATOM 376 O GLU A 28 -1.697 3.391 -9.523 1.00 0.00 O ATOM 377 CB GLU A 28 -2.504 0.869 -7.832 1.00 0.00 C ATOM 378 CG GLU A 28 -2.283 -0.612 -7.546 1.00 0.00 C ATOM 379 CD GLU A 28 -2.200 -1.440 -8.802 1.00 0.00 C ATOM 380 OE1 GLU A 28 -3.240 -1.692 -9.433 1.00 0.00 O ATOM 381 OE2 GLU A 28 -1.099 -1.844 -9.198 1.00 0.00 O ATOM 0 H GLU A 28 -1.200 1.494 -5.792 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.529 1.281 -8.586 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.169 1.276 -7.070 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.018 0.967 -8.788 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.363 -0.734 -6.974 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.097 -0.983 -6.924 1.00 0.00 H new ATOM 388 N SER A 29 -1.681 4.058 -7.400 1.00 0.00 N ATOM 389 CA SER A 29 -2.039 5.392 -7.738 1.00 0.00 C ATOM 390 C SER A 29 -0.799 6.241 -7.877 1.00 0.00 C ATOM 391 O SER A 29 0.076 6.247 -6.996 1.00 0.00 O ATOM 392 CB SER A 29 -2.987 5.964 -6.691 1.00 0.00 C ATOM 393 OG SER A 29 -4.226 5.272 -6.711 1.00 0.00 O ATOM 0 H SER A 29 -1.528 3.895 -6.405 1.00 0.00 H new ATOM 0 HA SER A 29 -2.558 5.392 -8.696 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.536 5.885 -5.702 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.153 7.024 -6.882 1.00 0.00 H new ATOM 0 HG SER A 29 -4.098 4.362 -6.372 1.00 0.00 H new ATOM 399 N ASP A 30 -0.704 6.929 -8.984 1.00 0.00 N ATOM 400 CA ASP A 30 0.414 7.791 -9.238 1.00 0.00 C ATOM 401 C ASP A 30 0.175 9.076 -8.474 1.00 0.00 C ATOM 402 O ASP A 30 -0.901 9.672 -8.611 1.00 0.00 O ATOM 403 CB ASP A 30 0.519 8.082 -10.738 1.00 0.00 C ATOM 404 CG ASP A 30 1.920 8.454 -11.184 1.00 0.00 C ATOM 405 OD1 ASP A 30 2.611 9.232 -10.498 1.00 0.00 O ATOM 406 OD2 ASP A 30 2.378 7.933 -12.220 1.00 0.00 O ATOM 0 H ASP A 30 -1.398 6.906 -9.731 1.00 0.00 H new ATOM 0 HA ASP A 30 1.345 7.322 -8.919 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.190 7.204 -11.294 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.162 8.894 -10.991 1.00 0.00 H new ATOM 411 N PRO A 31 1.121 9.484 -7.608 1.00 0.00 N ATOM 412 CA PRO A 31 0.999 10.701 -6.783 1.00 0.00 C ATOM 413 C PRO A 31 0.905 11.986 -7.621 1.00 0.00 C ATOM 414 O PRO A 31 1.896 12.662 -7.873 1.00 0.00 O ATOM 415 CB PRO A 31 2.289 10.696 -5.946 1.00 0.00 C ATOM 416 CG PRO A 31 3.232 9.833 -6.705 1.00 0.00 C ATOM 417 CD PRO A 31 2.386 8.783 -7.339 1.00 0.00 C ATOM 0 HA PRO A 31 0.086 10.693 -6.188 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.686 11.704 -5.825 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.110 10.302 -4.946 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.773 10.408 -7.456 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.978 9.391 -6.045 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.837 8.402 -8.255 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.240 7.930 -6.677 1.00 0.00 H new ATOM 425 N ARG A 32 -0.266 12.275 -8.075 1.00 0.00 N ATOM 426 CA ARG A 32 -0.544 13.459 -8.838 1.00 0.00 C ATOM 427 C ARG A 32 -1.938 13.904 -8.492 1.00 0.00 C ATOM 428 O ARG A 32 -2.126 14.910 -7.806 1.00 0.00 O ATOM 429 CB ARG A 32 -0.420 13.190 -10.346 1.00 0.00 C ATOM 430 CG ARG A 32 0.831 13.760 -11.009 1.00 0.00 C ATOM 431 CD ARG A 32 0.884 15.274 -10.903 1.00 0.00 C ATOM 432 NE ARG A 32 -0.409 15.896 -11.224 1.00 0.00 N ATOM 433 CZ ARG A 32 -1.011 16.823 -10.463 1.00 0.00 C ATOM 434 NH1 ARG A 32 -0.390 17.324 -9.397 1.00 0.00 N ATOM 435 NH2 ARG A 32 -2.216 17.254 -10.780 1.00 0.00 N ATOM 0 H ARG A 32 -1.083 11.683 -7.926 1.00 0.00 H new ATOM 0 HA ARG A 32 0.179 14.238 -8.595 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.439 12.112 -10.509 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.296 13.603 -10.845 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.718 13.331 -10.542 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.851 13.468 -12.059 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.181 15.556 -9.893 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.648 15.658 -11.579 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.879 15.604 -12.081 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.548 17.003 -9.156 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.852 18.028 -8.822 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.690 16.883 -11.603 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.674 17.959 -10.202 1.00 0.00 H new ATOM 449 N ASN A 33 -2.911 13.142 -8.936 1.00 0.00 N ATOM 450 CA ASN A 33 -4.288 13.413 -8.592 1.00 0.00 C ATOM 451 C ASN A 33 -4.599 12.642 -7.313 1.00 0.00 C ATOM 452 O ASN A 33 -3.953 11.611 -7.036 1.00 0.00 O ATOM 453 CB ASN A 33 -5.266 13.022 -9.748 1.00 0.00 C ATOM 454 CG ASN A 33 -5.823 11.590 -9.685 1.00 0.00 C ATOM 455 OD1 ASN A 33 -6.929 11.360 -9.180 1.00 0.00 O ATOM 456 ND2 ASN A 33 -5.076 10.637 -10.175 1.00 0.00 N ATOM 0 H ASN A 33 -2.774 12.329 -9.537 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.428 14.482 -8.435 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -6.103 13.720 -9.744 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.748 13.151 -10.698 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.400 9.670 -10.148 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.169 10.860 -10.585 1.00 0.00 H new ATOM 463 N PRO A 34 -5.534 13.127 -6.491 1.00 0.00 N ATOM 464 CA PRO A 34 -5.916 12.455 -5.242 1.00 0.00 C ATOM 465 C PRO A 34 -6.779 11.215 -5.504 1.00 0.00 C ATOM 466 O PRO A 34 -7.962 11.171 -5.157 1.00 0.00 O ATOM 467 CB PRO A 34 -6.716 13.528 -4.501 1.00 0.00 C ATOM 468 CG PRO A 34 -7.291 14.380 -5.582 1.00 0.00 C ATOM 469 CD PRO A 34 -6.285 14.382 -6.696 1.00 0.00 C ATOM 0 HA PRO A 34 -5.055 12.090 -4.682 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.499 13.085 -3.886 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.078 14.109 -3.835 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.248 13.983 -5.922 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.475 15.392 -5.223 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.769 14.404 -7.673 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.632 15.253 -6.644 1.00 0.00 H new ATOM 477 N LYS A 35 -6.185 10.228 -6.122 1.00 0.00 N ATOM 478 CA LYS A 35 -6.874 9.014 -6.468 1.00 0.00 C ATOM 479 C LYS A 35 -6.976 8.084 -5.275 1.00 0.00 C ATOM 480 O LYS A 35 -5.992 7.833 -4.573 1.00 0.00 O ATOM 481 CB LYS A 35 -6.182 8.317 -7.646 1.00 0.00 C ATOM 482 CG LYS A 35 -6.906 7.069 -8.160 1.00 0.00 C ATOM 483 CD LYS A 35 -8.351 7.361 -8.543 1.00 0.00 C ATOM 484 CE LYS A 35 -8.448 8.330 -9.705 1.00 0.00 C ATOM 485 NZ LYS A 35 -9.784 8.946 -9.778 1.00 0.00 N ATOM 0 H LYS A 35 -5.204 10.245 -6.401 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.887 9.277 -6.773 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.084 9.028 -8.466 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.173 8.038 -7.344 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.375 6.673 -9.026 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.884 6.296 -7.392 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.851 6.429 -8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.877 7.774 -7.682 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.692 9.108 -9.597 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.235 7.806 -10.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.819 9.604 -10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.502 8.204 -9.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.975 9.465 -8.898 1.00 0.00 H new ATOM 499 N ALA A 36 -8.167 7.609 -5.043 1.00 0.00 N ATOM 500 CA ALA A 36 -8.440 6.687 -3.995 1.00 0.00 C ATOM 501 C ALA A 36 -9.260 5.536 -4.542 1.00 0.00 C ATOM 502 O ALA A 36 -9.887 5.650 -5.610 1.00 0.00 O ATOM 503 CB ALA A 36 -9.175 7.375 -2.853 1.00 0.00 C ATOM 0 H ALA A 36 -8.988 7.862 -5.593 1.00 0.00 H new ATOM 0 HA ALA A 36 -7.499 6.302 -3.602 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.375 6.653 -2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -8.560 8.184 -2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.118 7.781 -3.219 1.00 0.00 H new ATOM 509 N CYS A 37 -9.260 4.457 -3.832 1.00 0.00 N ATOM 510 CA CYS A 37 -9.983 3.271 -4.194 1.00 0.00 C ATOM 511 C CYS A 37 -10.619 2.759 -2.931 1.00 0.00 C ATOM 512 O CYS A 37 -10.271 3.244 -1.846 1.00 0.00 O ATOM 513 CB CYS A 37 -9.023 2.206 -4.765 1.00 0.00 C ATOM 514 SG CYS A 37 -8.008 2.764 -6.187 1.00 0.00 S ATOM 0 H CYS A 37 -8.743 4.368 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.728 3.488 -4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.356 1.875 -3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.607 1.339 -5.073 1.00 0.00 H new ATOM 519 N THR A 38 -11.551 1.838 -3.051 1.00 0.00 N ATOM 520 CA THR A 38 -12.181 1.231 -1.905 1.00 0.00 C ATOM 521 C THR A 38 -11.112 0.544 -1.037 1.00 0.00 C ATOM 522 O THR A 38 -10.507 -0.448 -1.444 1.00 0.00 O ATOM 523 CB THR A 38 -13.242 0.216 -2.369 1.00 0.00 C ATOM 524 OG1 THR A 38 -14.052 0.818 -3.406 1.00 0.00 O ATOM 525 CG2 THR A 38 -14.138 -0.192 -1.217 1.00 0.00 C ATOM 0 H THR A 38 -11.891 1.491 -3.948 1.00 0.00 H new ATOM 0 HA THR A 38 -12.677 1.997 -1.309 1.00 0.00 H new ATOM 0 HB THR A 38 -12.734 -0.671 -2.748 1.00 0.00 H new ATOM 0 HG1 THR A 38 -14.728 0.176 -3.707 1.00 0.00 H new ATOM 0 HG21 THR A 38 -14.879 -0.909 -1.569 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.536 -0.649 -0.432 1.00 0.00 H new ATOM 0 HG23 THR A 38 -14.644 0.688 -0.821 1.00 0.00 H new ATOM 533 N LEU A 39 -10.872 1.109 0.125 1.00 0.00 N ATOM 534 CA LEU A 39 -9.827 0.647 1.015 1.00 0.00 C ATOM 535 C LEU A 39 -10.282 -0.576 1.778 1.00 0.00 C ATOM 536 O LEU A 39 -9.700 -1.648 1.641 1.00 0.00 O ATOM 537 CB LEU A 39 -9.459 1.761 2.007 1.00 0.00 C ATOM 538 CG LEU A 39 -9.134 3.131 1.404 1.00 0.00 C ATOM 539 CD1 LEU A 39 -9.284 4.222 2.450 1.00 0.00 C ATOM 540 CD2 LEU A 39 -7.730 3.142 0.830 1.00 0.00 C ATOM 0 H LEU A 39 -11.398 1.906 0.482 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.954 0.385 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.287 1.883 2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.598 1.430 2.588 1.00 0.00 H new ATOM 0 HG LEU A 39 -9.839 3.325 0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.049 5.188 2.004 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.309 4.233 2.820 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.601 4.029 3.278 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.518 4.124 0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.012 2.925 1.621 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.650 2.385 0.050 1.00 0.00 H new ATOM 552 N ASN A 40 -11.322 -0.401 2.581 1.00 0.00 N ATOM 553 CA ASN A 40 -11.890 -1.463 3.447 1.00 0.00 C ATOM 554 C ASN A 40 -10.831 -2.042 4.378 1.00 0.00 C ATOM 555 O ASN A 40 -10.882 -3.227 4.747 1.00 0.00 O ATOM 556 CB ASN A 40 -12.560 -2.597 2.637 1.00 0.00 C ATOM 557 CG ASN A 40 -13.774 -2.167 1.838 1.00 0.00 C ATOM 558 OD1 ASN A 40 -14.408 -1.157 2.136 1.00 0.00 O ATOM 559 ND2 ASN A 40 -14.116 -2.941 0.827 1.00 0.00 N ATOM 0 H ASN A 40 -11.813 0.490 2.661 1.00 0.00 H new ATOM 0 HA ASN A 40 -12.666 -0.985 4.045 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -11.824 -3.023 1.955 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -12.855 -3.391 3.323 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -14.932 -2.710 0.261 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -13.564 -3.771 0.611 1.00 0.00 H new ATOM 566 N CYS A 41 -9.888 -1.178 4.753 1.00 0.00 N ATOM 567 CA CYS A 41 -8.741 -1.518 5.599 1.00 0.00 C ATOM 568 C CYS A 41 -8.028 -2.781 5.083 1.00 0.00 C ATOM 569 O CYS A 41 -8.201 -3.868 5.639 1.00 0.00 O ATOM 570 CB CYS A 41 -9.171 -1.662 7.077 1.00 0.00 C ATOM 571 SG CYS A 41 -9.601 -0.081 7.963 1.00 0.00 S ATOM 0 H CYS A 41 -9.900 -0.198 4.471 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.023 -0.699 5.547 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -10.035 -2.325 7.120 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.365 -2.153 7.623 1.00 0.00 H new ATOM 576 N ASP A 42 -7.243 -2.608 4.005 1.00 0.00 N ATOM 577 CA ASP A 42 -6.562 -3.718 3.290 1.00 0.00 C ATOM 578 C ASP A 42 -5.740 -4.569 4.244 1.00 0.00 C ATOM 579 O ASP A 42 -4.733 -4.115 4.774 1.00 0.00 O ATOM 580 CB ASP A 42 -5.644 -3.165 2.193 1.00 0.00 C ATOM 581 CG ASP A 42 -5.345 -4.145 1.077 1.00 0.00 C ATOM 582 OD1 ASP A 42 -4.975 -5.323 1.347 1.00 0.00 O ATOM 583 OD2 ASP A 42 -5.472 -3.751 -0.114 1.00 0.00 O ATOM 0 H ASP A 42 -7.058 -1.691 3.598 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.336 -4.341 2.842 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -6.105 -2.275 1.765 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.704 -2.851 2.646 1.00 0.00 H new ATOM 588 N PRO A 43 -6.151 -5.829 4.452 1.00 0.00 N ATOM 589 CA PRO A 43 -5.502 -6.732 5.402 1.00 0.00 C ATOM 590 C PRO A 43 -4.124 -7.201 4.929 1.00 0.00 C ATOM 591 O PRO A 43 -3.372 -7.847 5.677 1.00 0.00 O ATOM 592 CB PRO A 43 -6.470 -7.931 5.487 1.00 0.00 C ATOM 593 CG PRO A 43 -7.710 -7.500 4.780 1.00 0.00 C ATOM 594 CD PRO A 43 -7.283 -6.475 3.779 1.00 0.00 C ATOM 0 HA PRO A 43 -5.322 -6.239 6.357 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.039 -8.816 5.018 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.681 -8.191 6.524 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.193 -8.345 4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.433 -7.082 5.481 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.988 -6.929 2.833 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.081 -5.767 3.557 1.00 0.00 H new ATOM 602 N ARG A 44 -3.808 -6.941 3.685 1.00 0.00 N ATOM 603 CA ARG A 44 -2.536 -7.335 3.173 1.00 0.00 C ATOM 604 C ARG A 44 -1.503 -6.234 3.340 1.00 0.00 C ATOM 605 O ARG A 44 -0.313 -6.474 3.227 1.00 0.00 O ATOM 606 CB ARG A 44 -2.629 -7.820 1.724 1.00 0.00 C ATOM 607 CG ARG A 44 -1.538 -8.828 1.333 1.00 0.00 C ATOM 608 CD ARG A 44 -1.759 -10.216 1.961 1.00 0.00 C ATOM 609 NE ARG A 44 -1.774 -10.190 3.436 1.00 0.00 N ATOM 610 CZ ARG A 44 -1.023 -10.947 4.241 1.00 0.00 C ATOM 611 NH1 ARG A 44 -0.205 -11.864 3.735 1.00 0.00 N ATOM 612 NH2 ARG A 44 -1.120 -10.788 5.557 1.00 0.00 N ATOM 0 H ARG A 44 -4.414 -6.462 3.019 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.198 -8.185 3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.606 -8.278 1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.569 -6.959 1.059 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.511 -8.925 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.566 -8.444 1.643 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.704 -10.624 1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.972 -10.890 1.624 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.416 -9.535 3.882 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.147 -11.994 2.725 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.365 -12.438 4.357 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.762 -10.095 5.941 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.552 -11.359 6.183 1.00 0.00 H new ATOM 626 N ILE A 45 -1.951 -5.046 3.634 1.00 0.00 N ATOM 627 CA ILE A 45 -1.053 -3.932 3.763 1.00 0.00 C ATOM 628 C ILE A 45 -0.926 -3.510 5.211 1.00 0.00 C ATOM 629 O ILE A 45 -1.916 -3.247 5.884 1.00 0.00 O ATOM 630 CB ILE A 45 -1.472 -2.714 2.854 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.000 -2.928 1.415 1.00 0.00 C ATOM 632 CG2 ILE A 45 -0.923 -1.387 3.375 1.00 0.00 C ATOM 633 CD1 ILE A 45 -1.893 -3.803 0.573 1.00 0.00 C ATOM 0 H ILE A 45 -2.934 -4.823 3.789 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.077 -4.266 3.412 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.560 -2.663 2.881 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.909 -1.956 0.931 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.003 -3.368 1.438 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -1.239 -0.579 2.715 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.304 -1.205 4.380 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.166 -1.429 3.402 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.474 -3.894 -0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.966 -4.791 1.027 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -2.886 -3.357 0.512 1.00 0.00 H new ATOM 645 N ALA A 46 0.291 -3.488 5.688 1.00 0.00 N ATOM 646 CA ALA A 46 0.561 -3.000 7.011 1.00 0.00 C ATOM 647 C ALA A 46 1.046 -1.584 6.891 1.00 0.00 C ATOM 648 O ALA A 46 0.569 -0.681 7.580 1.00 0.00 O ATOM 649 CB ALA A 46 1.602 -3.848 7.702 1.00 0.00 C ATOM 0 H ALA A 46 1.114 -3.805 5.175 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.348 -3.046 7.611 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.786 -3.455 8.702 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.244 -4.875 7.776 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.528 -3.827 7.128 1.00 0.00 H new ATOM 655 N TYR A 47 1.986 -1.381 5.986 1.00 0.00 N ATOM 656 CA TYR A 47 2.530 -0.076 5.712 1.00 0.00 C ATOM 657 C TYR A 47 3.279 -0.102 4.407 1.00 0.00 C ATOM 658 O TYR A 47 3.530 -1.176 3.842 1.00 0.00 O ATOM 659 CB TYR A 47 3.435 0.453 6.865 1.00 0.00 C ATOM 660 CG TYR A 47 4.484 -0.514 7.400 1.00 0.00 C ATOM 661 CD1 TYR A 47 5.718 -0.641 6.788 1.00 0.00 C ATOM 662 CD2 TYR A 47 4.238 -1.282 8.535 1.00 0.00 C ATOM 663 CE1 TYR A 47 6.675 -1.505 7.282 1.00 0.00 C ATOM 664 CE2 TYR A 47 5.195 -2.145 9.036 1.00 0.00 C ATOM 665 CZ TYR A 47 6.411 -2.251 8.402 1.00 0.00 C ATOM 666 OH TYR A 47 7.377 -3.104 8.898 1.00 0.00 O ATOM 0 H TYR A 47 2.392 -2.126 5.420 1.00 0.00 H new ATOM 0 HA TYR A 47 1.695 0.620 5.637 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.945 1.351 6.515 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.793 0.753 7.693 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.937 -0.054 5.908 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.283 -1.202 9.033 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.631 -1.593 6.787 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.989 -2.732 9.919 1.00 0.00 H new ATOM 0 HH TYR A 47 7.034 -3.559 9.695 1.00 0.00 H new ATOM 676 N GLY A 48 3.579 1.053 3.906 1.00 0.00 N ATOM 677 CA GLY A 48 4.330 1.146 2.702 1.00 0.00 C ATOM 678 C GLY A 48 5.801 1.246 2.994 1.00 0.00 C ATOM 679 O GLY A 48 6.220 2.047 3.843 1.00 0.00 O ATOM 0 H GLY A 48 3.312 1.948 4.317 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.137 0.272 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.008 2.019 2.134 1.00 0.00 H new ATOM 683 N VAL A 49 6.573 0.440 2.341 1.00 0.00 N ATOM 684 CA VAL A 49 7.995 0.466 2.468 1.00 0.00 C ATOM 685 C VAL A 49 8.556 1.011 1.167 1.00 0.00 C ATOM 686 O VAL A 49 8.342 0.445 0.088 1.00 0.00 O ATOM 687 CB VAL A 49 8.598 -0.954 2.805 1.00 0.00 C ATOM 688 CG1 VAL A 49 10.098 -1.017 2.527 1.00 0.00 C ATOM 689 CG2 VAL A 49 8.359 -1.283 4.267 1.00 0.00 C ATOM 0 H VAL A 49 6.228 -0.268 1.693 1.00 0.00 H new ATOM 0 HA VAL A 49 8.275 1.105 3.306 1.00 0.00 H new ATOM 0 HB VAL A 49 8.097 -1.679 2.163 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.472 -2.011 2.772 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.282 -0.810 1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.613 -0.275 3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.778 -2.264 4.492 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.840 -0.531 4.893 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.288 -1.291 4.468 1.00 0.00 H new ATOM 699 N CYS A 50 9.183 2.134 1.242 1.00 0.00 N ATOM 700 CA CYS A 50 9.784 2.707 0.082 1.00 0.00 C ATOM 701 C CYS A 50 11.130 2.032 -0.107 1.00 0.00 C ATOM 702 O CYS A 50 11.809 1.722 0.890 1.00 0.00 O ATOM 703 CB CYS A 50 9.915 4.221 0.242 1.00 0.00 C ATOM 704 SG CYS A 50 8.364 5.036 0.801 1.00 0.00 S ATOM 0 H CYS A 50 9.295 2.678 2.098 1.00 0.00 H new ATOM 0 HA CYS A 50 9.169 2.546 -0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.708 4.435 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.221 4.654 -0.710 1.00 0.00 H new ATOM 709 N PRO A 51 11.522 1.747 -1.364 1.00 0.00 N ATOM 710 CA PRO A 51 12.745 0.994 -1.686 1.00 0.00 C ATOM 711 C PRO A 51 14.048 1.757 -1.385 1.00 0.00 C ATOM 712 O PRO A 51 14.850 2.053 -2.279 1.00 0.00 O ATOM 713 CB PRO A 51 12.609 0.700 -3.192 1.00 0.00 C ATOM 714 CG PRO A 51 11.203 1.055 -3.542 1.00 0.00 C ATOM 715 CD PRO A 51 10.804 2.127 -2.586 1.00 0.00 C ATOM 0 HA PRO A 51 12.825 0.099 -1.069 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.319 1.289 -3.773 1.00 0.00 H new ATOM 0 HB3 PRO A 51 12.814 -0.349 -3.407 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.133 1.404 -4.572 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.547 0.189 -3.454 1.00 0.00 H new ATOM 0 HD2 PRO A 51 11.098 3.115 -2.939 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.725 2.152 -2.432 1.00 0.00 H new