USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 235 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 32 TYR OH : rot -151:sc= 1.22 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.855 K(o=2.1,f=-1.8) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -9.95! C(o=-11!,f=-9.6!) USER MOD Set 2.2: A 5 TYR OH : rot 107:sc= 0.374 USER MOD Set 3.1: A 2 GLN : amide:sc= 0.315 K(o=1.1,f=-11!) USER MOD Set 3.2: A 3 SER OG : rot 62:sc= 0.759 USER MOD Single : A 1 THR N :NH3+ -108:sc= 0.811 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.226 USER MOD Single : A 7 GLN : amide:sc= 0.0713 K(o=0.071,f=-1.2) USER MOD Single : A 13 TYR OH : rot 103:sc= 0.52 USER MOD Single : A 14 SER OG : rot 75:sc= 0.604 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 58:sc= 0.249 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 29 ASN : amide:sc= -5.32! C(o=-5.3!,f=-5.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0165 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.003 7.019 1.816 1.00 0.00 N ATOM 2 CA THR A 1 -7.788 5.561 1.600 1.00 0.00 C ATOM 3 C THR A 1 -7.348 5.317 0.158 1.00 0.00 C ATOM 4 O THR A 1 -7.740 6.034 -0.744 1.00 0.00 O ATOM 5 CB THR A 1 -9.068 4.777 1.860 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.015 5.744 2.302 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.905 3.804 3.024 1.00 0.00 C ATOM 0 H1 THR A 1 -7.239 7.398 2.410 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.004 7.509 0.899 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.917 7.169 2.290 1.00 0.00 H new ATOM 0 HA THR A 1 -7.018 5.225 2.295 1.00 0.00 H new ATOM 0 HB THR A 1 -9.348 4.224 0.963 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.870 5.303 2.487 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.838 3.263 3.179 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.108 3.096 2.797 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.652 4.358 3.928 1.00 0.00 H new ATOM 17 N GLN A 2 -6.543 4.310 -0.037 1.00 0.00 N ATOM 18 CA GLN A 2 -6.080 4.014 -1.421 1.00 0.00 C ATOM 19 C GLN A 2 -7.071 3.077 -2.101 1.00 0.00 C ATOM 20 O GLN A 2 -8.195 2.934 -1.662 1.00 0.00 O ATOM 21 CB GLN A 2 -4.700 3.332 -1.358 1.00 0.00 C ATOM 22 CG GLN A 2 -3.687 4.067 -2.261 1.00 0.00 C ATOM 23 CD GLN A 2 -4.247 4.263 -3.677 1.00 0.00 C ATOM 24 OE1 GLN A 2 -4.437 3.327 -4.424 1.00 0.00 O ATOM 25 NE2 GLN A 2 -4.504 5.474 -4.087 1.00 0.00 N ATOM 0 H GLN A 2 -6.190 3.688 0.690 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.009 4.942 -1.988 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.339 3.324 -0.329 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.788 2.292 -1.673 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -3.444 5.036 -1.826 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.759 3.498 -2.310 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.347 6.267 -3.465 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.862 5.628 -5.030 1.00 0.00 H new ATOM 34 N SER A 3 -6.630 2.464 -3.154 1.00 0.00 N ATOM 35 CA SER A 3 -7.507 1.519 -3.890 1.00 0.00 C ATOM 36 C SER A 3 -6.795 0.178 -4.066 1.00 0.00 C ATOM 37 O SER A 3 -5.640 0.035 -3.715 1.00 0.00 O ATOM 38 CB SER A 3 -7.813 2.102 -5.255 1.00 0.00 C ATOM 39 OG SER A 3 -6.948 3.223 -5.358 1.00 0.00 O ATOM 0 H SER A 3 -5.693 2.576 -3.541 1.00 0.00 H new ATOM 0 HA SER A 3 -8.429 1.364 -3.329 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.624 1.379 -6.048 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.859 2.398 -5.336 1.00 0.00 H new ATOM 0 HG SER A 3 -6.016 2.922 -5.322 1.00 0.00 H new ATOM 45 N HIS A 4 -7.494 -0.780 -4.603 1.00 0.00 N ATOM 46 CA HIS A 4 -6.859 -2.106 -4.806 1.00 0.00 C ATOM 47 C HIS A 4 -5.521 -1.891 -5.538 1.00 0.00 C ATOM 48 O HIS A 4 -5.415 -1.014 -6.368 1.00 0.00 O ATOM 49 CB HIS A 4 -7.810 -2.973 -5.647 1.00 0.00 C ATOM 50 CG HIS A 4 -7.322 -4.431 -5.703 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.384 -5.097 -4.929 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -7.781 -5.300 -6.476 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.334 -6.396 -5.308 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.240 -6.432 -6.276 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.465 -0.703 -4.906 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.669 -2.608 -3.858 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.813 -2.937 -5.221 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.878 -2.569 -6.657 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.821 -4.675 -4.191 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.541 -5.112 -7.220 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.717 -7.194 -4.923 1.00 0.00 H new ATOM 62 N TYR A 5 -4.529 -2.683 -5.206 1.00 0.00 N ATOM 63 CA TYR A 5 -3.183 -2.501 -5.846 1.00 0.00 C ATOM 64 C TYR A 5 -2.635 -1.120 -5.480 1.00 0.00 C ATOM 65 O TYR A 5 -1.705 -0.635 -6.092 1.00 0.00 O ATOM 66 CB TYR A 5 -3.276 -2.596 -7.379 1.00 0.00 C ATOM 67 CG TYR A 5 -4.109 -3.799 -7.805 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.537 -5.051 -7.867 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.436 -3.653 -8.141 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.280 -6.144 -8.258 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.182 -4.744 -8.533 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.609 -5.999 -8.595 1.00 0.00 C ATOM 73 OH TYR A 5 -6.356 -7.089 -8.993 1.00 0.00 O ATOM 0 H TYR A 5 -4.590 -3.441 -4.526 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.526 -3.291 -5.483 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.720 -1.683 -7.777 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.275 -2.675 -7.803 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.496 -5.177 -7.607 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.896 -2.677 -8.097 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.819 -7.120 -8.301 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.222 -4.616 -8.794 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.980 -7.336 -8.279 1.00 0.00 H new ATOM 83 N GLY A 6 -3.227 -0.515 -4.485 1.00 0.00 N ATOM 84 CA GLY A 6 -2.772 0.835 -4.072 1.00 0.00 C ATOM 85 C GLY A 6 -1.523 0.767 -3.190 1.00 0.00 C ATOM 86 O GLY A 6 -1.313 -0.193 -2.475 1.00 0.00 O ATOM 0 H GLY A 6 -4.002 -0.899 -3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.560 1.434 -4.958 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.573 1.339 -3.531 1.00 0.00 H new ATOM 90 N GLN A 7 -0.721 1.795 -3.261 1.00 0.00 N ATOM 91 CA GLN A 7 0.512 1.822 -2.439 1.00 0.00 C ATOM 92 C GLN A 7 0.221 2.358 -1.042 1.00 0.00 C ATOM 93 O GLN A 7 0.058 3.549 -0.857 1.00 0.00 O ATOM 94 CB GLN A 7 1.512 2.750 -3.105 1.00 0.00 C ATOM 95 CG GLN A 7 2.682 2.979 -2.146 1.00 0.00 C ATOM 96 CD GLN A 7 3.919 3.404 -2.932 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.827 3.951 -4.014 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.095 3.174 -2.420 1.00 0.00 N ATOM 0 H GLN A 7 -0.870 2.613 -3.852 1.00 0.00 H new ATOM 0 HA GLN A 7 0.903 0.808 -2.357 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.868 2.314 -4.039 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.038 3.699 -3.356 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.422 3.746 -1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.890 2.066 -1.588 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.175 2.715 -1.512 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.935 3.453 -2.927 1.00 0.00 H new ATOM 107 N CYS A 8 0.161 1.483 -0.081 1.00 0.00 N ATOM 108 CA CYS A 8 -0.103 1.946 1.286 1.00 0.00 C ATOM 109 C CYS A 8 1.206 2.258 1.999 1.00 0.00 C ATOM 110 O CYS A 8 1.212 2.929 3.011 1.00 0.00 O ATOM 111 CB CYS A 8 -0.828 0.845 2.042 1.00 0.00 C ATOM 112 SG CYS A 8 -0.371 -0.866 1.678 1.00 0.00 S ATOM 0 H CYS A 8 0.284 0.476 -0.191 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.711 2.850 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.675 1.013 3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.896 0.955 1.852 1.00 0.00 H new ATOM 117 N GLY A 9 2.297 1.766 1.464 1.00 0.00 N ATOM 118 CA GLY A 9 3.599 2.042 2.134 1.00 0.00 C ATOM 119 C GLY A 9 4.789 1.901 1.177 1.00 0.00 C ATOM 120 O GLY A 9 4.619 1.663 -0.002 1.00 0.00 O ATOM 0 H GLY A 9 2.341 1.201 0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.586 3.051 2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.726 1.356 2.972 1.00 0.00 H new ATOM 124 N GLY A 10 5.973 2.058 1.724 1.00 0.00 N ATOM 125 CA GLY A 10 7.198 1.943 0.892 1.00 0.00 C ATOM 126 C GLY A 10 8.107 3.159 1.085 1.00 0.00 C ATOM 127 O GLY A 10 7.663 4.280 1.006 1.00 0.00 O ATOM 0 H GLY A 10 6.136 2.260 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.738 1.034 1.158 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.922 1.854 -0.159 1.00 0.00 H new ATOM 131 N ILE A 11 9.363 2.914 1.332 1.00 0.00 N ATOM 132 CA ILE A 11 10.289 4.056 1.523 1.00 0.00 C ATOM 133 C ILE A 11 10.063 5.078 0.413 1.00 0.00 C ATOM 134 O ILE A 11 9.709 4.727 -0.697 1.00 0.00 O ATOM 135 CB ILE A 11 11.729 3.551 1.472 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.884 2.383 2.448 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.686 4.675 1.888 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.319 1.871 2.381 1.00 0.00 C ATOM 0 H ILE A 11 9.781 1.987 1.408 1.00 0.00 H new ATOM 0 HA ILE A 11 10.104 4.524 2.490 1.00 0.00 H new ATOM 0 HB ILE A 11 11.963 3.228 0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.645 2.705 3.462 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.187 1.585 2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.713 4.311 1.850 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.575 5.518 1.207 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.452 4.995 2.903 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.441 1.038 3.073 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.539 1.536 1.367 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.005 2.673 2.654 1.00 0.00 H new ATOM 150 N GLY A 12 10.273 6.310 0.729 1.00 0.00 N ATOM 151 CA GLY A 12 10.053 7.369 -0.286 1.00 0.00 C ATOM 152 C GLY A 12 8.549 7.664 -0.462 1.00 0.00 C ATOM 153 O GLY A 12 8.174 8.610 -1.128 1.00 0.00 O ATOM 0 H GLY A 12 10.587 6.636 1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.573 8.279 0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.480 7.058 -1.239 1.00 0.00 H new ATOM 157 N TYR A 13 7.721 6.842 0.138 1.00 0.00 N ATOM 158 CA TYR A 13 6.240 7.065 0.016 1.00 0.00 C ATOM 159 C TYR A 13 5.751 7.992 1.123 1.00 0.00 C ATOM 160 O TYR A 13 6.049 7.785 2.283 1.00 0.00 O ATOM 161 CB TYR A 13 5.510 5.721 0.144 1.00 0.00 C ATOM 162 CG TYR A 13 4.006 5.906 -0.132 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.555 6.249 -1.392 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.079 5.730 0.882 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.205 6.407 -1.634 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.735 5.887 0.635 1.00 0.00 C ATOM 167 CZ TYR A 13 1.285 6.225 -0.620 1.00 0.00 C ATOM 168 OH TYR A 13 -0.065 6.367 -0.863 1.00 0.00 O ATOM 0 H TYR A 13 7.998 6.037 0.700 1.00 0.00 H new ATOM 0 HA TYR A 13 6.034 7.518 -0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.931 5.002 -0.559 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.656 5.313 1.144 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.264 6.395 -2.194 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.414 5.467 1.875 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.866 6.675 -2.624 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.025 5.743 1.436 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.481 5.482 -0.928 1.00 0.00 H new ATOM 178 N SER A 14 5.011 8.994 0.738 1.00 0.00 N ATOM 179 CA SER A 14 4.469 9.949 1.744 1.00 0.00 C ATOM 180 C SER A 14 2.971 10.131 1.514 1.00 0.00 C ATOM 181 O SER A 14 2.509 11.213 1.212 1.00 0.00 O ATOM 182 CB SER A 14 5.175 11.296 1.595 1.00 0.00 C ATOM 183 OG SER A 14 4.917 11.675 0.253 1.00 0.00 O ATOM 0 H SER A 14 4.758 9.193 -0.230 1.00 0.00 H new ATOM 0 HA SER A 14 4.638 9.558 2.748 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.784 12.031 2.299 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.245 11.209 1.786 1.00 0.00 H new ATOM 0 HG SER A 14 3.988 11.975 0.171 1.00 0.00 H new ATOM 189 N GLY A 15 2.250 9.053 1.658 1.00 0.00 N ATOM 190 CA GLY A 15 0.788 9.105 1.450 1.00 0.00 C ATOM 191 C GLY A 15 0.072 8.244 2.494 1.00 0.00 C ATOM 192 O GLY A 15 0.703 7.543 3.262 1.00 0.00 O ATOM 0 H GLY A 15 2.619 8.137 1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.440 10.136 1.519 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.544 8.752 0.448 1.00 0.00 H new ATOM 196 N PRO A 16 -1.236 8.312 2.501 1.00 0.00 N ATOM 197 CA PRO A 16 -2.013 7.527 3.437 1.00 0.00 C ATOM 198 C PRO A 16 -1.605 6.074 3.337 1.00 0.00 C ATOM 199 O PRO A 16 -1.137 5.633 2.309 1.00 0.00 O ATOM 200 CB PRO A 16 -3.474 7.709 3.013 1.00 0.00 C ATOM 201 CG PRO A 16 -3.486 8.768 1.882 1.00 0.00 C ATOM 202 CD PRO A 16 -2.017 9.138 1.578 1.00 0.00 C ATOM 0 HA PRO A 16 -1.859 7.840 4.470 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.895 6.766 2.664 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.083 8.037 3.856 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.974 8.372 0.991 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.048 9.650 2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.760 8.926 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.832 10.200 1.741 1.00 0.00 H new ATOM 210 N THR A 17 -1.804 5.364 4.395 1.00 0.00 N ATOM 211 CA THR A 17 -1.402 3.929 4.407 1.00 0.00 C ATOM 212 C THR A 17 -2.602 3.031 4.710 1.00 0.00 C ATOM 213 O THR A 17 -2.447 1.885 5.084 1.00 0.00 O ATOM 214 CB THR A 17 -0.313 3.738 5.465 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.861 4.288 6.659 1.00 0.00 O ATOM 216 CG2 THR A 17 0.918 4.596 5.149 1.00 0.00 C ATOM 0 H THR A 17 -2.227 5.706 5.258 1.00 0.00 H new ATOM 0 HA THR A 17 -1.020 3.650 3.425 1.00 0.00 H new ATOM 0 HB THR A 17 -0.025 2.688 5.523 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.212 4.198 7.388 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.676 4.441 5.917 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.321 4.310 4.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.633 5.648 5.128 1.00 0.00 H new ATOM 224 N VAL A 18 -3.775 3.573 4.540 1.00 0.00 N ATOM 225 CA VAL A 18 -4.997 2.760 4.779 1.00 0.00 C ATOM 226 C VAL A 18 -5.423 2.107 3.463 1.00 0.00 C ATOM 227 O VAL A 18 -5.600 2.780 2.468 1.00 0.00 O ATOM 228 CB VAL A 18 -6.119 3.668 5.287 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.245 2.804 5.860 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.574 4.580 6.388 1.00 0.00 C ATOM 0 H VAL A 18 -3.939 4.536 4.248 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.792 1.990 5.523 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.501 4.274 4.465 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.047 3.446 6.224 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.631 2.146 5.081 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.859 2.203 6.684 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.371 5.228 6.752 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.197 3.972 7.210 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.765 5.191 5.987 1.00 0.00 H new ATOM 240 N CYS A 19 -5.575 0.814 3.478 1.00 0.00 N ATOM 241 CA CYS A 19 -5.968 0.117 2.220 1.00 0.00 C ATOM 242 C CYS A 19 -7.466 0.217 1.975 1.00 0.00 C ATOM 243 O CYS A 19 -8.239 0.419 2.890 1.00 0.00 O ATOM 244 CB CYS A 19 -5.593 -1.344 2.328 1.00 0.00 C ATOM 245 SG CYS A 19 -3.840 -1.778 2.235 1.00 0.00 S ATOM 0 H CYS A 19 -5.447 0.215 4.293 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.447 0.594 1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.980 -1.719 3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.113 -1.882 1.535 1.00 0.00 H new ATOM 250 N ALA A 20 -7.845 0.069 0.737 1.00 0.00 N ATOM 251 CA ALA A 20 -9.288 0.131 0.405 1.00 0.00 C ATOM 252 C ALA A 20 -10.048 -0.899 1.233 1.00 0.00 C ATOM 253 O ALA A 20 -9.501 -1.911 1.615 1.00 0.00 O ATOM 254 CB ALA A 20 -9.464 -0.190 -1.082 1.00 0.00 C ATOM 0 H ALA A 20 -7.220 -0.091 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.675 1.126 0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.522 -0.148 -1.341 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.915 0.539 -1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.080 -1.189 -1.286 1.00 0.00 H new ATOM 260 N SER A 21 -11.291 -0.628 1.500 1.00 0.00 N ATOM 261 CA SER A 21 -12.079 -1.601 2.298 1.00 0.00 C ATOM 262 C SER A 21 -12.069 -2.968 1.615 1.00 0.00 C ATOM 263 O SER A 21 -12.169 -3.063 0.408 1.00 0.00 O ATOM 264 CB SER A 21 -13.515 -1.106 2.419 1.00 0.00 C ATOM 265 OG SER A 21 -13.431 -0.008 3.320 1.00 0.00 O ATOM 0 H SER A 21 -11.790 0.212 1.206 1.00 0.00 H new ATOM 0 HA SER A 21 -11.635 -1.695 3.289 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.913 -0.798 1.452 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.174 -1.885 2.801 1.00 0.00 H new ATOM 0 HG SER A 21 -14.323 0.375 3.453 1.00 0.00 H new ATOM 271 N GLY A 22 -11.948 -3.996 2.402 1.00 0.00 N ATOM 272 CA GLY A 22 -11.925 -5.362 1.820 1.00 0.00 C ATOM 273 C GLY A 22 -10.489 -5.803 1.487 1.00 0.00 C ATOM 274 O GLY A 22 -10.216 -6.978 1.353 1.00 0.00 O ATOM 0 H GLY A 22 -11.864 -3.950 3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.371 -6.067 2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.534 -5.385 0.916 1.00 0.00 H new ATOM 278 N THR A 23 -9.608 -4.839 1.364 1.00 0.00 N ATOM 279 CA THR A 23 -8.180 -5.162 1.038 1.00 0.00 C ATOM 280 C THR A 23 -7.268 -4.838 2.224 1.00 0.00 C ATOM 281 O THR A 23 -7.638 -4.095 3.113 1.00 0.00 O ATOM 282 CB THR A 23 -7.751 -4.327 -0.171 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.609 -3.190 -0.156 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.061 -5.050 -1.475 1.00 0.00 C ATOM 0 H THR A 23 -9.813 -3.846 1.474 1.00 0.00 H new ATOM 0 HA THR A 23 -8.097 -6.226 0.817 1.00 0.00 H new ATOM 0 HB THR A 23 -6.684 -4.109 -0.116 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.515 -2.720 0.699 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.746 -4.433 -2.317 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.527 -6.000 -1.500 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.133 -5.235 -1.542 1.00 0.00 H new ATOM 292 N THR A 24 -6.094 -5.411 2.204 1.00 0.00 N ATOM 293 CA THR A 24 -5.118 -5.162 3.318 1.00 0.00 C ATOM 294 C THR A 24 -3.762 -4.746 2.754 1.00 0.00 C ATOM 295 O THR A 24 -3.472 -4.983 1.604 1.00 0.00 O ATOM 296 CB THR A 24 -4.947 -6.437 4.138 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.519 -7.468 3.341 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.775 -6.396 5.419 1.00 0.00 C ATOM 0 H THR A 24 -5.765 -6.039 1.470 1.00 0.00 H new ATOM 0 HA THR A 24 -5.503 -4.361 3.949 1.00 0.00 H new ATOM 0 HB THR A 24 -3.897 -6.574 4.394 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.442 -8.325 3.810 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.628 -7.321 5.977 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.459 -5.550 6.029 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.830 -6.288 5.167 1.00 0.00 H new ATOM 306 N CYS A 25 -2.954 -4.145 3.589 1.00 0.00 N ATOM 307 CA CYS A 25 -1.614 -3.689 3.117 1.00 0.00 C ATOM 308 C CYS A 25 -0.619 -4.839 3.095 1.00 0.00 C ATOM 309 O CYS A 25 -0.166 -5.298 4.128 1.00 0.00 O ATOM 310 CB CYS A 25 -1.102 -2.594 4.050 1.00 0.00 C ATOM 311 SG CYS A 25 0.277 -1.587 3.451 1.00 0.00 S ATOM 0 H CYS A 25 -3.162 -3.952 4.569 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.716 -3.306 2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.934 -1.928 4.280 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.799 -3.061 4.987 1.00 0.00 H new ATOM 316 N GLN A 26 -0.299 -5.275 1.905 1.00 0.00 N ATOM 317 CA GLN A 26 0.676 -6.387 1.759 1.00 0.00 C ATOM 318 C GLN A 26 2.006 -5.829 1.235 1.00 0.00 C ATOM 319 O GLN A 26 2.114 -5.420 0.090 1.00 0.00 O ATOM 320 CB GLN A 26 0.113 -7.418 0.771 1.00 0.00 C ATOM 321 CG GLN A 26 -1.254 -7.904 1.277 1.00 0.00 C ATOM 322 CD GLN A 26 -1.143 -9.363 1.729 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.208 -9.745 2.406 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.077 -10.206 1.380 1.00 0.00 N ATOM 0 H GLN A 26 -0.672 -4.907 1.030 1.00 0.00 H new ATOM 0 HA GLN A 26 0.846 -6.866 2.723 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.011 -6.974 -0.219 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.799 -8.259 0.674 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.590 -7.280 2.105 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.999 -7.813 0.487 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.863 -9.890 0.812 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.021 -11.181 1.675 1.00 0.00 H new ATOM 333 N VAL A 27 2.988 -5.810 2.094 1.00 0.00 N ATOM 334 CA VAL A 27 4.315 -5.272 1.680 1.00 0.00 C ATOM 335 C VAL A 27 4.761 -5.897 0.366 1.00 0.00 C ATOM 336 O VAL A 27 4.555 -7.071 0.134 1.00 0.00 O ATOM 337 CB VAL A 27 5.346 -5.591 2.763 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.711 -5.053 2.330 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.928 -4.914 4.072 1.00 0.00 C ATOM 0 H VAL A 27 2.930 -6.141 3.057 1.00 0.00 H new ATOM 0 HA VAL A 27 4.230 -4.194 1.545 1.00 0.00 H new ATOM 0 HB VAL A 27 5.405 -6.669 2.910 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.451 -5.277 3.098 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.007 -5.524 1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.649 -3.974 2.190 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.660 -5.138 4.848 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.876 -3.835 3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.950 -5.286 4.378 1.00 0.00 H new ATOM 349 N LEU A 28 5.368 -5.091 -0.470 1.00 0.00 N ATOM 350 CA LEU A 28 5.840 -5.615 -1.777 1.00 0.00 C ATOM 351 C LEU A 28 7.370 -5.750 -1.719 1.00 0.00 C ATOM 352 O LEU A 28 7.922 -6.817 -1.915 1.00 0.00 O ATOM 353 CB LEU A 28 5.487 -4.584 -2.876 1.00 0.00 C ATOM 354 CG LEU A 28 5.353 -5.254 -4.279 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.434 -6.274 -4.498 1.00 0.00 C ATOM 356 CD2 LEU A 28 3.990 -5.913 -4.404 1.00 0.00 C ATOM 0 H LEU A 28 5.553 -4.102 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 28 5.375 -6.577 -1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.552 -4.086 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.258 -3.814 -2.913 1.00 0.00 H new ATOM 0 HG LEU A 28 5.457 -4.480 -5.039 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.315 -6.724 -5.484 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.409 -5.790 -4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.363 -7.049 -3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.900 -6.380 -5.385 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.880 -6.672 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.210 -5.161 -4.287 1.00 0.00 H new ATOM 368 N ASN A 29 8.011 -4.635 -1.445 1.00 0.00 N ATOM 369 CA ASN A 29 9.503 -4.604 -1.372 1.00 0.00 C ATOM 370 C ASN A 29 9.924 -3.392 -0.456 1.00 0.00 C ATOM 371 O ASN A 29 9.073 -2.612 -0.074 1.00 0.00 O ATOM 372 CB ASN A 29 10.027 -4.477 -2.816 1.00 0.00 C ATOM 373 CG ASN A 29 9.376 -3.273 -3.505 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.710 -2.138 -3.230 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.435 -3.473 -4.412 1.00 0.00 N ATOM 0 H ASN A 29 7.556 -3.739 -1.268 1.00 0.00 H new ATOM 0 HA ASN A 29 9.928 -5.506 -0.932 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.111 -4.361 -2.810 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.807 -5.388 -3.373 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.995 -2.677 -4.875 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.149 -4.423 -4.649 1.00 0.00 H new ATOM 382 N PRO A 30 11.221 -3.245 -0.107 1.00 0.00 N ATOM 383 CA PRO A 30 11.647 -2.158 0.811 1.00 0.00 C ATOM 384 C PRO A 30 11.527 -0.766 0.190 1.00 0.00 C ATOM 385 O PRO A 30 12.198 0.156 0.604 1.00 0.00 O ATOM 386 CB PRO A 30 13.124 -2.456 1.114 1.00 0.00 C ATOM 387 CG PRO A 30 13.465 -3.814 0.426 1.00 0.00 C ATOM 388 CD PRO A 30 12.331 -4.103 -0.568 1.00 0.00 C ATOM 0 HA PRO A 30 11.010 -2.142 1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.764 -1.660 0.734 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.293 -2.515 2.189 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.425 -3.757 -0.088 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.545 -4.612 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.625 -3.861 -1.589 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.051 -5.156 -0.558 1.00 0.00 H new ATOM 396 N TYR A 31 10.681 -0.641 -0.776 1.00 0.00 N ATOM 397 CA TYR A 31 10.487 0.685 -1.411 1.00 0.00 C ATOM 398 C TYR A 31 9.098 0.752 -2.008 1.00 0.00 C ATOM 399 O TYR A 31 8.812 1.590 -2.839 1.00 0.00 O ATOM 400 CB TYR A 31 11.505 0.838 -2.534 1.00 0.00 C ATOM 401 CG TYR A 31 12.880 1.111 -1.940 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.272 2.399 -1.641 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.750 0.072 -1.696 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.519 2.644 -1.105 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.999 0.317 -1.160 1.00 0.00 C ATOM 406 CZ TYR A 31 15.392 1.605 -0.861 1.00 0.00 C ATOM 407 OH TYR A 31 16.642 1.850 -0.326 1.00 0.00 O ATOM 0 H TYR A 31 10.112 -1.397 -1.158 1.00 0.00 H new ATOM 0 HA TYR A 31 10.612 1.475 -0.670 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.532 -0.068 -3.140 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.214 1.655 -3.194 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.598 3.222 -1.828 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.454 -0.941 -1.925 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.814 3.657 -0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.673 -0.506 -0.974 1.00 0.00 H new ATOM 0 HH TYR A 31 17.124 1.003 -0.219 1.00 0.00 H new ATOM 417 N TYR A 32 8.254 -0.133 -1.560 1.00 0.00 N ATOM 418 CA TYR A 32 6.889 -0.182 -2.123 1.00 0.00 C ATOM 419 C TYR A 32 6.032 -1.198 -1.359 1.00 0.00 C ATOM 420 O TYR A 32 6.440 -2.326 -1.172 1.00 0.00 O ATOM 421 CB TYR A 32 7.029 -0.667 -3.556 1.00 0.00 C ATOM 422 CG TYR A 32 5.725 -0.515 -4.315 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.182 0.723 -4.561 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.078 -1.630 -4.769 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.002 0.833 -5.258 1.00 0.00 C ATOM 426 CE2 TYR A 32 3.911 -1.536 -5.457 1.00 0.00 C ATOM 427 CZ TYR A 32 3.350 -0.299 -5.714 1.00 0.00 C ATOM 428 OH TYR A 32 2.163 -0.194 -6.411 1.00 0.00 O ATOM 0 H TYR A 32 8.454 -0.819 -0.832 1.00 0.00 H new ATOM 0 HA TYR A 32 6.417 0.798 -2.057 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.814 -0.102 -4.059 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.336 -1.713 -3.561 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.683 1.611 -4.206 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.503 -2.604 -4.577 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.581 1.809 -5.451 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.419 -2.432 -5.805 1.00 0.00 H new ATOM 0 HH TYR A 32 1.623 -0.997 -6.260 1.00 0.00 H new ATOM 438 N SER A 33 4.878 -0.773 -0.914 1.00 0.00 N ATOM 439 CA SER A 33 3.965 -1.716 -0.205 1.00 0.00 C ATOM 440 C SER A 33 2.614 -1.694 -0.889 1.00 0.00 C ATOM 441 O SER A 33 1.924 -0.682 -0.871 1.00 0.00 O ATOM 442 CB SER A 33 3.792 -1.300 1.232 1.00 0.00 C ATOM 443 OG SER A 33 5.115 -1.098 1.707 1.00 0.00 O ATOM 0 H SER A 33 4.530 0.181 -1.010 1.00 0.00 H new ATOM 0 HA SER A 33 4.394 -2.718 -0.235 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.198 -0.389 1.313 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.277 -2.069 1.808 1.00 0.00 H new ATOM 0 HG SER A 33 5.086 -0.820 2.646 1.00 0.00 H new ATOM 449 N GLN A 34 2.254 -2.818 -1.448 1.00 0.00 N ATOM 450 CA GLN A 34 0.963 -2.900 -2.215 1.00 0.00 C ATOM 451 C GLN A 34 -0.217 -3.385 -1.345 1.00 0.00 C ATOM 452 O GLN A 34 -0.039 -4.128 -0.402 1.00 0.00 O ATOM 453 CB GLN A 34 1.190 -3.906 -3.363 1.00 0.00 C ATOM 454 CG GLN A 34 -0.001 -3.914 -4.334 1.00 0.00 C ATOM 455 CD GLN A 34 0.258 -2.934 -5.473 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.568 -1.780 -5.259 1.00 0.00 O ATOM 457 NE2 GLN A 34 0.137 -3.357 -6.699 1.00 0.00 N ATOM 0 H GLN A 34 2.792 -3.684 -1.411 1.00 0.00 H new ATOM 0 HA GLN A 34 0.700 -1.905 -2.575 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.101 -3.648 -3.902 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.335 -4.905 -2.952 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.151 -4.918 -4.732 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.915 -3.640 -3.806 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.123 -4.326 -6.881 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.303 -2.719 -7.477 1.00 0.00 H new ATOM 466 N CYS A 35 -1.406 -2.933 -1.702 1.00 0.00 N ATOM 467 CA CYS A 35 -2.635 -3.368 -0.970 1.00 0.00 C ATOM 468 C CYS A 35 -3.352 -4.427 -1.815 1.00 0.00 C ATOM 469 O CYS A 35 -3.801 -4.139 -2.906 1.00 0.00 O ATOM 470 CB CYS A 35 -3.579 -2.169 -0.778 1.00 0.00 C ATOM 471 SG CYS A 35 -3.175 -0.956 0.508 1.00 0.00 S ATOM 0 H CYS A 35 -1.570 -2.282 -2.470 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.359 -3.772 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.641 -1.639 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.574 -2.560 -0.566 1.00 0.00 H new ATOM 476 N LEU A 36 -3.445 -5.632 -1.300 1.00 0.00 N ATOM 477 CA LEU A 36 -4.107 -6.723 -2.086 1.00 0.00 C ATOM 478 C LEU A 36 -5.061 -7.515 -1.188 1.00 0.00 C ATOM 479 O LEU A 36 -5.119 -8.716 -1.390 1.00 0.00 O ATOM 480 CB LEU A 36 -3.032 -7.686 -2.641 1.00 0.00 C ATOM 481 CG LEU A 36 -2.061 -6.936 -3.579 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.740 -7.703 -3.644 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.657 -6.855 -4.990 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.674 -6.875 -0.349 1.00 0.00 O ATOM 0 H LEU A 36 -3.096 -5.905 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.667 -6.274 -2.906 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.477 -8.133 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.512 -8.502 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.896 -5.929 -3.196 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.048 -7.180 -4.304 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.308 -7.769 -2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.921 -8.707 -4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.967 -6.325 -5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.822 -7.862 -5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.606 -6.321 -4.954 1.00 0.00 H new TER 496 LEU A 36