USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 226 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 4 HIS : no HD1:sc= -4.05 K(o=-4.1,f=-4.7!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= -0.0293 USER MOD Set 2.1: A 2 GLN : amide:sc= -2.9! K(o=-2.5!,f=0.15) USER MOD Set 2.2: A 13 TYR OH : rot 174:sc= 0.353 USER MOD Single : A 7 GLN : amide:sc= -1.55 K(o=-1.5,f=-0.73) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -40:sc= 0.0288 USER MOD Single : A 23 THR OG1 : rot -157:sc= -2.94! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -6.55! K(o=-6.5!,f=-0.63) USER MOD Single : A 29 ASN : amide:sc= -0.765 X(o=-0.76,f=-1.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 80:sc= -2.41! USER MOD Single : A 34 GLN : amide:sc= -0.0667 K(o=-0.067,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -6.375 3.298 0.582 1.00 0.00 N ATOM 16 CA GLN A 2 -5.780 3.025 -0.710 1.00 0.00 C ATOM 17 C GLN A 2 -6.687 2.110 -1.494 1.00 0.00 C ATOM 18 O GLN A 2 -7.646 1.550 -0.991 1.00 0.00 O ATOM 19 CB GLN A 2 -4.460 2.228 -0.499 1.00 0.00 C ATOM 20 CG GLN A 2 -3.441 2.234 -1.673 1.00 0.00 C ATOM 21 CD GLN A 2 -2.866 3.607 -1.967 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.176 3.829 -2.963 1.00 0.00 O ATOM 23 NE2 GLN A 2 -3.105 4.550 -1.036 1.00 0.00 N ATOM 0 HA GLN A 2 -5.613 3.971 -1.226 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.961 2.625 0.385 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.720 1.192 -0.280 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.626 1.549 -1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.930 1.854 -2.570 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.681 4.330 -0.224 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.710 5.484 -1.143 1.00 0.00 H new ATOM 32 N SER A 3 -6.387 1.873 -2.758 1.00 0.00 N ATOM 33 CA SER A 3 -6.994 0.821 -3.542 1.00 0.00 C ATOM 34 C SER A 3 -6.341 -0.528 -3.316 1.00 0.00 C ATOM 35 O SER A 3 -5.394 -0.682 -2.554 1.00 0.00 O ATOM 36 CB SER A 3 -6.885 1.141 -5.036 1.00 0.00 C ATOM 0 H SER A 3 -5.699 2.420 -3.276 1.00 0.00 H new ATOM 0 HA SER A 3 -8.035 0.768 -3.222 1.00 0.00 H new ATOM 41 N HIS A 4 -6.832 -1.569 -4.015 1.00 0.00 N ATOM 42 CA HIS A 4 -6.180 -2.864 -4.001 1.00 0.00 C ATOM 43 C HIS A 4 -4.950 -2.823 -4.890 1.00 0.00 C ATOM 44 O HIS A 4 -5.017 -2.345 -6.017 1.00 0.00 O ATOM 45 CB HIS A 4 -7.121 -3.983 -4.514 1.00 0.00 C ATOM 46 CG HIS A 4 -6.652 -5.380 -4.199 1.00 0.00 C ATOM 47 ND1 HIS A 4 -7.409 -6.484 -4.488 1.00 0.00 N ATOM 48 CD2 HIS A 4 -5.578 -5.815 -3.497 1.00 0.00 C ATOM 49 CE1 HIS A 4 -6.817 -7.555 -3.973 1.00 0.00 C ATOM 50 NE2 HIS A 4 -5.716 -7.167 -3.362 1.00 0.00 N ATOM 0 H HIS A 4 -7.674 -1.525 -4.589 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.905 -3.084 -2.970 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.110 -3.838 -4.079 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.230 -3.884 -5.594 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.769 -5.209 -3.117 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.177 -8.571 -4.043 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.069 -7.780 -2.866 1.00 0.00 H new ATOM 59 N TYR A 5 -3.815 -3.297 -4.360 1.00 0.00 N ATOM 60 CA TYR A 5 -2.513 -3.441 -4.983 1.00 0.00 C ATOM 61 C TYR A 5 -1.762 -2.127 -5.068 1.00 0.00 C ATOM 62 O TYR A 5 -0.644 -2.088 -5.573 1.00 0.00 O ATOM 63 CB TYR A 5 -2.516 -4.173 -6.352 1.00 0.00 C ATOM 64 CG TYR A 5 -3.225 -5.497 -6.259 1.00 0.00 C ATOM 65 CD1 TYR A 5 -2.590 -6.633 -5.726 1.00 0.00 C ATOM 66 CD2 TYR A 5 -4.530 -5.622 -6.762 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.258 -7.868 -5.680 1.00 0.00 C ATOM 68 CE2 TYR A 5 -5.195 -6.852 -6.723 1.00 0.00 C ATOM 69 CZ TYR A 5 -4.564 -7.971 -6.173 1.00 0.00 C ATOM 70 OH TYR A 5 -5.290 -9.172 -6.056 1.00 0.00 O ATOM 0 H TYR A 5 -3.794 -3.617 -3.392 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.973 -4.101 -4.304 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.003 -3.548 -7.100 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.490 -4.329 -6.686 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.581 -6.555 -5.349 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.025 -4.760 -7.183 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.765 -8.735 -5.266 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.197 -6.937 -7.118 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.178 -9.057 -6.453 1.00 0.00 H new ATOM 80 N GLY A 6 -2.342 -1.043 -4.505 1.00 0.00 N ATOM 81 CA GLY A 6 -1.725 0.279 -4.437 1.00 0.00 C ATOM 82 C GLY A 6 -0.643 0.309 -3.410 1.00 0.00 C ATOM 83 O GLY A 6 -0.473 -0.646 -2.663 1.00 0.00 O ATOM 0 H GLY A 6 -3.269 -1.075 -4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.315 0.544 -5.411 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.481 1.026 -4.196 1.00 0.00 H new ATOM 87 N GLN A 7 0.100 1.410 -3.293 1.00 0.00 N ATOM 88 CA GLN A 7 1.200 1.482 -2.356 1.00 0.00 C ATOM 89 C GLN A 7 0.702 2.019 -1.017 1.00 0.00 C ATOM 90 O GLN A 7 -0.253 2.786 -0.962 1.00 0.00 O ATOM 91 CB GLN A 7 2.326 2.344 -2.961 1.00 0.00 C ATOM 92 CG GLN A 7 3.641 2.328 -2.151 1.00 0.00 C ATOM 93 CD GLN A 7 4.766 3.021 -2.915 1.00 0.00 C ATOM 94 OE1 GLN A 7 4.591 3.647 -3.955 1.00 0.00 O ATOM 95 NE2 GLN A 7 6.000 2.901 -2.382 1.00 0.00 N ATOM 0 H GLN A 7 -0.047 2.259 -3.839 1.00 0.00 H new ATOM 0 HA GLN A 7 1.610 0.490 -2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.532 1.995 -3.973 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.976 3.373 -3.044 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.488 2.825 -1.193 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.925 1.298 -1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.133 2.378 -1.517 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.800 3.333 -2.845 1.00 0.00 H new ATOM 104 N CYS A 8 1.286 1.611 0.123 1.00 0.00 N ATOM 105 CA CYS A 8 0.860 2.166 1.406 1.00 0.00 C ATOM 106 C CYS A 8 2.004 2.493 2.338 1.00 0.00 C ATOM 107 O CYS A 8 1.832 3.155 3.356 1.00 0.00 O ATOM 108 CB CYS A 8 -0.159 1.223 2.100 1.00 0.00 C ATOM 109 SG CYS A 8 0.505 -0.173 3.073 1.00 0.00 S ATOM 0 H CYS A 8 2.033 0.918 0.177 1.00 0.00 H new ATOM 0 HA CYS A 8 0.377 3.116 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.780 1.828 2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.816 0.815 1.332 1.00 0.00 H new ATOM 114 N GLY A 9 3.222 2.049 1.994 1.00 0.00 N ATOM 115 CA GLY A 9 4.376 2.198 2.866 1.00 0.00 C ATOM 116 C GLY A 9 5.631 2.096 2.063 1.00 0.00 C ATOM 117 O GLY A 9 6.259 1.061 1.938 1.00 0.00 O ATOM 0 H GLY A 9 3.425 1.582 1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.337 3.161 3.376 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.363 1.428 3.637 1.00 0.00 H new ATOM 121 N GLY A 10 6.070 3.183 1.443 1.00 0.00 N ATOM 122 CA GLY A 10 7.381 3.184 0.821 1.00 0.00 C ATOM 123 C GLY A 10 8.051 4.436 1.211 1.00 0.00 C ATOM 124 O GLY A 10 7.463 5.317 1.824 1.00 0.00 O ATOM 0 H GLY A 10 5.549 4.056 1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.961 2.320 1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.292 3.118 -0.263 1.00 0.00 H new ATOM 128 N ILE A 11 9.314 4.564 0.815 1.00 0.00 N ATOM 129 CA ILE A 11 10.146 5.697 1.174 1.00 0.00 C ATOM 130 C ILE A 11 9.891 6.864 0.232 1.00 0.00 C ATOM 131 O ILE A 11 10.237 8.011 0.486 1.00 0.00 O ATOM 132 CB ILE A 11 11.617 5.269 1.154 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.409 5.577 -0.155 1.00 0.00 C ATOM 134 CG2 ILE A 11 11.709 3.772 1.530 1.00 0.00 C ATOM 135 CD1 ILE A 11 11.853 4.997 -1.472 1.00 0.00 C ATOM 0 H ILE A 11 9.788 3.876 0.231 1.00 0.00 H new ATOM 0 HA ILE A 11 9.895 6.032 2.180 1.00 0.00 H new ATOM 0 HB ILE A 11 12.117 5.894 1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.473 6.660 -0.264 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.427 5.209 -0.028 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.753 3.457 1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.295 3.621 2.527 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.144 3.181 0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.500 5.288 -2.300 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.817 3.910 -1.404 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.848 5.383 -1.644 1.00 0.00 H new ATOM 147 N GLY A 12 9.249 6.547 -0.905 1.00 0.00 N ATOM 148 CA GLY A 12 9.000 7.416 -2.044 1.00 0.00 C ATOM 149 C GLY A 12 7.549 7.349 -2.338 1.00 0.00 C ATOM 150 O GLY A 12 7.109 7.375 -3.481 1.00 0.00 O ATOM 0 H GLY A 12 8.869 5.612 -1.052 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.300 8.440 -1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.583 7.095 -2.907 1.00 0.00 H new ATOM 154 N TYR A 13 6.768 7.190 -1.268 1.00 0.00 N ATOM 155 CA TYR A 13 5.354 7.019 -1.333 1.00 0.00 C ATOM 156 C TYR A 13 4.657 8.256 -0.782 1.00 0.00 C ATOM 157 O TYR A 13 4.886 8.680 0.347 1.00 0.00 O ATOM 158 CB TYR A 13 4.974 5.752 -0.529 1.00 0.00 C ATOM 159 CG TYR A 13 3.506 5.561 -0.552 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.832 5.594 -1.789 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.769 5.494 0.642 1.00 0.00 C ATOM 162 CE1 TYR A 13 1.450 5.626 -1.826 1.00 0.00 C ATOM 163 CE2 TYR A 13 1.380 5.529 0.604 1.00 0.00 C ATOM 164 CZ TYR A 13 0.737 5.607 -0.637 1.00 0.00 C ATOM 165 OH TYR A 13 -0.617 5.549 -0.739 1.00 0.00 O ATOM 0 H TYR A 13 7.132 7.179 -0.315 1.00 0.00 H new ATOM 0 HA TYR A 13 5.032 6.892 -2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.470 4.879 -0.954 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.321 5.846 0.500 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.396 5.594 -2.710 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.282 5.415 1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.931 5.665 -2.772 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.806 5.497 1.518 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.008 5.449 0.154 1.00 0.00 H new ATOM 175 N SER A 14 3.763 8.847 -1.584 1.00 0.00 N ATOM 176 CA SER A 14 3.022 10.033 -1.198 1.00 0.00 C ATOM 177 C SER A 14 1.559 9.888 -1.531 1.00 0.00 C ATOM 178 O SER A 14 1.048 10.487 -2.472 1.00 0.00 O ATOM 179 CB SER A 14 3.602 11.328 -1.821 1.00 0.00 C ATOM 180 OG SER A 14 4.777 11.734 -1.120 1.00 0.00 O ATOM 0 H SER A 14 3.539 8.508 -2.520 1.00 0.00 H new ATOM 0 HA SER A 14 3.126 10.128 -0.117 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.838 11.160 -2.872 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.856 12.122 -1.785 1.00 0.00 H new ATOM 0 HG SER A 14 5.133 12.552 -1.525 1.00 0.00 H new ATOM 186 N GLY A 15 0.838 9.051 -0.761 1.00 0.00 N ATOM 187 CA GLY A 15 -0.593 8.854 -0.937 1.00 0.00 C ATOM 188 C GLY A 15 -1.241 8.364 0.342 1.00 0.00 C ATOM 189 O GLY A 15 -0.595 8.355 1.390 1.00 0.00 O ATOM 0 H GLY A 15 1.241 8.499 -0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.056 9.791 -1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.768 8.133 -1.736 1.00 0.00 H new ATOM 193 N PRO A 16 -2.518 7.965 0.315 1.00 0.00 N ATOM 194 CA PRO A 16 -3.229 7.365 1.446 1.00 0.00 C ATOM 195 C PRO A 16 -2.518 6.268 2.256 1.00 0.00 C ATOM 196 O PRO A 16 -2.131 5.246 1.705 1.00 0.00 O ATOM 197 CB PRO A 16 -4.564 6.857 0.855 1.00 0.00 C ATOM 198 CG PRO A 16 -4.659 7.379 -0.594 1.00 0.00 C ATOM 199 CD PRO A 16 -3.403 8.224 -0.825 1.00 0.00 C ATOM 0 HA PRO A 16 -3.332 8.135 2.211 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.601 5.768 0.873 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.406 7.215 1.447 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.709 6.553 -1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.561 7.975 -0.735 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.919 7.952 -1.763 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.653 9.283 -0.890 1.00 0.00 H new ATOM 207 N THR A 17 -2.449 6.376 3.595 1.00 0.00 N ATOM 208 CA THR A 17 -1.577 5.501 4.396 1.00 0.00 C ATOM 209 C THR A 17 -2.288 4.256 4.901 1.00 0.00 C ATOM 210 O THR A 17 -1.752 3.436 5.634 1.00 0.00 O ATOM 211 CB THR A 17 -1.064 6.225 5.643 1.00 0.00 C ATOM 212 OG1 THR A 17 -0.880 7.608 5.389 1.00 0.00 O ATOM 213 CG2 THR A 17 0.289 5.663 6.093 1.00 0.00 C ATOM 0 H THR A 17 -2.981 7.054 4.140 1.00 0.00 H new ATOM 0 HA THR A 17 -0.767 5.223 3.722 1.00 0.00 H new ATOM 0 HB THR A 17 -1.815 6.075 6.419 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.554 8.049 6.201 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.628 6.197 6.981 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.184 4.603 6.325 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.019 5.788 5.293 1.00 0.00 H new ATOM 221 N VAL A 18 -3.556 4.063 4.533 1.00 0.00 N ATOM 222 CA VAL A 18 -4.342 2.947 5.031 1.00 0.00 C ATOM 223 C VAL A 18 -4.787 2.218 3.798 1.00 0.00 C ATOM 224 O VAL A 18 -5.033 2.848 2.780 1.00 0.00 O ATOM 225 CB VAL A 18 -5.561 3.398 5.837 1.00 0.00 C ATOM 226 CG1 VAL A 18 -6.235 2.204 6.551 1.00 0.00 C ATOM 227 CG2 VAL A 18 -5.140 4.450 6.879 1.00 0.00 C ATOM 0 H VAL A 18 -4.058 4.673 3.887 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.753 2.332 5.711 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.280 3.833 5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.098 2.558 7.115 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.560 1.474 5.810 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.523 1.738 7.232 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.013 4.767 7.449 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.402 4.018 7.555 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.706 5.312 6.371 1.00 0.00 H new ATOM 237 N CYS A 19 -4.924 0.895 3.818 1.00 0.00 N ATOM 238 CA CYS A 19 -5.374 0.116 2.685 1.00 0.00 C ATOM 239 C CYS A 19 -6.880 0.060 2.579 1.00 0.00 C ATOM 240 O CYS A 19 -7.555 0.229 3.580 1.00 0.00 O ATOM 241 CB CYS A 19 -4.773 -1.280 2.822 1.00 0.00 C ATOM 242 SG CYS A 19 -3.015 -1.219 2.479 1.00 0.00 S ATOM 0 H CYS A 19 -4.719 0.330 4.642 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.039 0.591 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.944 -1.662 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.264 -1.967 2.133 1.00 0.00 H new ATOM 247 N ALA A 20 -7.436 -0.105 1.349 1.00 0.00 N ATOM 248 CA ALA A 20 -8.846 -0.268 0.980 1.00 0.00 C ATOM 249 C ALA A 20 -9.727 -0.930 2.017 1.00 0.00 C ATOM 250 O ALA A 20 -9.254 -1.716 2.819 1.00 0.00 O ATOM 251 CB ALA A 20 -9.062 -1.013 -0.368 1.00 0.00 C ATOM 0 H ALA A 20 -6.841 -0.128 0.521 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.157 0.773 0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.130 -1.094 -0.572 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.580 -0.457 -1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.628 -2.011 -0.306 1.00 0.00 H new ATOM 257 N SER A 21 -11.048 -0.686 2.017 1.00 0.00 N ATOM 258 CA SER A 21 -11.929 -1.185 3.078 1.00 0.00 C ATOM 259 C SER A 21 -12.070 -2.720 3.072 1.00 0.00 C ATOM 260 O SER A 21 -12.683 -3.329 3.938 1.00 0.00 O ATOM 261 CB SER A 21 -13.304 -0.465 2.986 1.00 0.00 C ATOM 262 OG SER A 21 -14.098 -0.620 4.160 1.00 0.00 O ATOM 0 H SER A 21 -11.525 -0.147 1.294 1.00 0.00 H new ATOM 0 HA SER A 21 -11.471 -0.950 4.039 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.139 0.597 2.804 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.854 -0.854 2.129 1.00 0.00 H new ATOM 0 HG SER A 21 -14.010 -1.536 4.496 1.00 0.00 H new ATOM 268 N GLY A 22 -11.409 -3.365 2.087 1.00 0.00 N ATOM 269 CA GLY A 22 -11.195 -4.798 1.957 1.00 0.00 C ATOM 270 C GLY A 22 -9.751 -5.184 1.721 1.00 0.00 C ATOM 271 O GLY A 22 -9.497 -6.322 1.352 1.00 0.00 O ATOM 0 H GLY A 22 -10.987 -2.850 1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.550 -5.292 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.800 -5.172 1.131 1.00 0.00 H new ATOM 275 N THR A 23 -8.775 -4.260 1.860 1.00 0.00 N ATOM 276 CA THR A 23 -7.353 -4.582 1.663 1.00 0.00 C ATOM 277 C THR A 23 -6.533 -4.228 2.905 1.00 0.00 C ATOM 278 O THR A 23 -6.876 -3.333 3.673 1.00 0.00 O ATOM 279 CB THR A 23 -6.656 -3.934 0.453 1.00 0.00 C ATOM 280 OG1 THR A 23 -6.686 -2.541 0.449 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.248 -4.344 -0.898 1.00 0.00 C ATOM 0 H THR A 23 -8.951 -3.286 2.108 1.00 0.00 H new ATOM 0 HA THR A 23 -7.380 -5.654 1.466 1.00 0.00 H new ATOM 0 HB THR A 23 -5.637 -4.302 0.571 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.571 -2.214 -0.468 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.703 -3.846 -1.700 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.165 -5.424 -1.019 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.298 -4.054 -0.938 1.00 0.00 H new ATOM 289 N THR A 24 -5.393 -4.901 3.115 1.00 0.00 N ATOM 290 CA THR A 24 -4.503 -4.782 4.273 1.00 0.00 C ATOM 291 C THR A 24 -3.111 -4.300 3.813 1.00 0.00 C ATOM 292 O THR A 24 -2.773 -4.432 2.644 1.00 0.00 O ATOM 293 CB THR A 24 -4.410 -6.136 4.996 1.00 0.00 C ATOM 294 OG1 THR A 24 -5.689 -6.696 5.241 1.00 0.00 O ATOM 295 CG2 THR A 24 -3.706 -6.044 6.362 1.00 0.00 C ATOM 0 H THR A 24 -5.049 -5.583 2.439 1.00 0.00 H new ATOM 0 HA THR A 24 -4.904 -4.048 4.972 1.00 0.00 H new ATOM 0 HB THR A 24 -3.830 -6.762 4.318 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.587 -7.556 5.700 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.672 -7.032 6.821 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.690 -5.673 6.224 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.256 -5.361 7.010 1.00 0.00 H new ATOM 303 N CYS A 25 -2.233 -3.716 4.680 1.00 0.00 N ATOM 304 CA CYS A 25 -0.895 -3.197 4.306 1.00 0.00 C ATOM 305 C CYS A 25 0.217 -4.241 4.474 1.00 0.00 C ATOM 306 O CYS A 25 0.654 -4.468 5.598 1.00 0.00 O ATOM 307 CB CYS A 25 -0.476 -2.000 5.241 1.00 0.00 C ATOM 308 SG CYS A 25 -0.793 -0.322 4.632 1.00 0.00 S ATOM 0 H CYS A 25 -2.444 -3.594 5.670 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.992 -2.901 3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.994 -2.117 6.193 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.591 -2.089 5.446 1.00 0.00 H new ATOM 313 N GLN A 26 0.734 -4.889 3.395 1.00 0.00 N ATOM 314 CA GLN A 26 1.790 -5.903 3.544 1.00 0.00 C ATOM 315 C GLN A 26 3.037 -5.369 2.873 1.00 0.00 C ATOM 316 O GLN A 26 3.003 -4.567 1.937 1.00 0.00 O ATOM 317 CB GLN A 26 1.575 -7.363 2.982 1.00 0.00 C ATOM 318 CG GLN A 26 0.283 -8.149 3.321 1.00 0.00 C ATOM 319 CD GLN A 26 -0.451 -7.567 4.510 1.00 0.00 C ATOM 320 OE1 GLN A 26 -0.131 -7.742 5.682 1.00 0.00 O ATOM 321 NE2 GLN A 26 -1.479 -6.778 4.172 1.00 0.00 N ATOM 0 H GLN A 26 0.437 -4.725 2.433 1.00 0.00 H new ATOM 0 HA GLN A 26 1.826 -6.044 4.624 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.641 -7.304 1.896 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.418 -7.966 3.320 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.377 -8.148 2.454 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.537 -9.189 3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.723 -6.651 3.190 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.018 -6.304 4.897 1.00 0.00 H new ATOM 330 N VAL A 27 4.201 -5.815 3.359 1.00 0.00 N ATOM 331 CA VAL A 27 5.485 -5.332 2.912 1.00 0.00 C ATOM 332 C VAL A 27 6.129 -6.330 1.979 1.00 0.00 C ATOM 333 O VAL A 27 6.089 -7.539 2.184 1.00 0.00 O ATOM 334 CB VAL A 27 6.399 -5.000 4.084 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.828 -4.665 3.606 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.807 -3.811 4.865 1.00 0.00 C ATOM 0 H VAL A 27 4.264 -6.531 4.083 1.00 0.00 H new ATOM 0 HA VAL A 27 5.322 -4.405 2.362 1.00 0.00 H new ATOM 0 HB VAL A 27 6.465 -5.873 4.733 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.455 -4.433 4.467 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.244 -5.521 3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.796 -3.804 2.938 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.457 -3.568 5.706 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.728 -2.946 4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.817 -4.076 5.236 1.00 0.00 H new ATOM 346 N LEU A 28 6.728 -5.806 0.902 1.00 0.00 N ATOM 347 CA LEU A 28 7.402 -6.578 -0.107 1.00 0.00 C ATOM 348 C LEU A 28 8.887 -6.384 0.098 1.00 0.00 C ATOM 349 O LEU A 28 9.681 -7.319 0.130 1.00 0.00 O ATOM 350 CB LEU A 28 7.064 -6.057 -1.536 1.00 0.00 C ATOM 351 CG LEU A 28 5.573 -5.848 -1.885 1.00 0.00 C ATOM 352 CD1 LEU A 28 4.739 -7.106 -1.647 1.00 0.00 C ATOM 353 CD2 LEU A 28 4.947 -4.645 -1.172 1.00 0.00 C ATOM 0 H LEU A 28 6.748 -4.803 0.719 1.00 0.00 H new ATOM 0 HA LEU A 28 7.093 -7.620 -0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.579 -5.107 -1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.483 -6.758 -2.258 1.00 0.00 H new ATOM 0 HG LEU A 28 5.560 -5.629 -2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.699 -6.908 -1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.120 -7.918 -2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.802 -7.391 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.900 -4.555 -1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.015 -4.786 -0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.480 -3.737 -1.454 1.00 0.00 H new ATOM 365 N ASN A 29 9.320 -5.113 0.201 1.00 0.00 N ATOM 366 CA ASN A 29 10.721 -4.776 0.289 1.00 0.00 C ATOM 367 C ASN A 29 10.832 -3.645 1.300 1.00 0.00 C ATOM 368 O ASN A 29 9.836 -2.976 1.557 1.00 0.00 O ATOM 369 CB ASN A 29 11.378 -4.348 -1.078 1.00 0.00 C ATOM 370 CG ASN A 29 10.556 -4.576 -2.349 1.00 0.00 C ATOM 371 OD1 ASN A 29 10.293 -3.621 -3.075 1.00 0.00 O ATOM 372 ND2 ASN A 29 10.158 -5.824 -2.657 1.00 0.00 N ATOM 0 H ASN A 29 8.697 -4.306 0.224 1.00 0.00 H new ATOM 0 HA ASN A 29 11.270 -5.668 0.590 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.622 -3.287 -1.019 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.320 -4.886 -1.184 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.625 -5.993 -3.510 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.389 -6.601 -2.037 1.00 0.00 H new ATOM 379 N PRO A 30 11.986 -3.320 1.868 1.00 0.00 N ATOM 380 CA PRO A 30 12.110 -2.229 2.843 1.00 0.00 C ATOM 381 C PRO A 30 12.025 -0.865 2.175 1.00 0.00 C ATOM 382 O PRO A 30 12.158 0.155 2.841 1.00 0.00 O ATOM 383 CB PRO A 30 13.506 -2.468 3.454 1.00 0.00 C ATOM 384 CG PRO A 30 14.294 -3.233 2.384 1.00 0.00 C ATOM 385 CD PRO A 30 13.229 -4.066 1.680 1.00 0.00 C ATOM 0 HA PRO A 30 11.310 -2.228 3.583 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.993 -1.525 3.701 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.437 -3.043 4.377 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.794 -2.554 1.693 1.00 0.00 H new ATOM 0 HG3 PRO A 30 15.066 -3.862 2.828 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.460 -4.190 0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 30 13.160 -5.065 2.111 1.00 0.00 H new ATOM 393 N TYR A 31 11.768 -0.834 0.861 1.00 0.00 N ATOM 394 CA TYR A 31 11.562 0.364 0.093 1.00 0.00 C ATOM 395 C TYR A 31 10.159 0.436 -0.514 1.00 0.00 C ATOM 396 O TYR A 31 9.800 1.423 -1.159 1.00 0.00 O ATOM 397 CB TYR A 31 12.679 0.471 -0.986 1.00 0.00 C ATOM 398 CG TYR A 31 13.951 0.989 -0.350 1.00 0.00 C ATOM 399 CD1 TYR A 31 14.133 2.374 -0.261 1.00 0.00 C ATOM 400 CD2 TYR A 31 14.971 0.152 0.136 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.274 2.931 0.329 1.00 0.00 C ATOM 402 CE2 TYR A 31 16.125 0.700 0.723 1.00 0.00 C ATOM 403 CZ TYR A 31 16.276 2.088 0.811 1.00 0.00 C ATOM 404 OH TYR A 31 17.455 2.634 1.351 1.00 0.00 O ATOM 0 H TYR A 31 11.699 -1.682 0.299 1.00 0.00 H new ATOM 0 HA TYR A 31 11.629 1.224 0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.857 -0.505 -1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.362 1.139 -1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.373 3.031 -0.658 1.00 0.00 H new ATOM 0 HD2 TYR A 31 14.867 -0.920 0.058 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.378 4.003 0.410 1.00 0.00 H new ATOM 0 HE2 TYR A 31 16.896 0.048 1.107 1.00 0.00 H new ATOM 0 HH TYR A 31 18.048 1.910 1.641 1.00 0.00 H new ATOM 414 N TYR A 32 9.308 -0.590 -0.292 1.00 0.00 N ATOM 415 CA TYR A 32 7.992 -0.654 -0.904 1.00 0.00 C ATOM 416 C TYR A 32 7.017 -1.521 -0.089 1.00 0.00 C ATOM 417 O TYR A 32 7.340 -2.619 0.368 1.00 0.00 O ATOM 418 CB TYR A 32 8.122 -1.174 -2.372 1.00 0.00 C ATOM 419 CG TYR A 32 6.809 -1.265 -3.104 1.00 0.00 C ATOM 420 CD1 TYR A 32 6.206 -0.112 -3.617 1.00 0.00 C ATOM 421 CD2 TYR A 32 6.176 -2.499 -3.304 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.933 -0.169 -4.200 1.00 0.00 C ATOM 423 CE2 TYR A 32 4.907 -2.567 -3.897 1.00 0.00 C ATOM 424 CZ TYR A 32 4.271 -1.392 -4.311 1.00 0.00 C ATOM 425 OH TYR A 32 2.976 -1.421 -4.856 1.00 0.00 O ATOM 0 H TYR A 32 9.525 -1.382 0.313 1.00 0.00 H new ATOM 0 HA TYR A 32 7.573 0.352 -0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.790 -0.512 -2.924 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.589 -2.159 -2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.727 0.832 -3.563 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.671 -3.409 -2.998 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.464 0.734 -4.563 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.423 -3.523 -4.033 1.00 0.00 H new ATOM 0 HH TYR A 32 2.647 -2.344 -4.869 1.00 0.00 H new ATOM 435 N SER A 33 5.757 -1.078 0.053 1.00 0.00 N ATOM 436 CA SER A 33 4.710 -1.818 0.743 1.00 0.00 C ATOM 437 C SER A 33 3.435 -1.514 0.024 1.00 0.00 C ATOM 438 O SER A 33 3.214 -0.368 -0.366 1.00 0.00 O ATOM 439 CB SER A 33 4.445 -1.434 2.215 1.00 0.00 C ATOM 440 OG SER A 33 5.645 -1.458 2.974 1.00 0.00 O ATOM 0 H SER A 33 5.442 -0.181 -0.317 1.00 0.00 H new ATOM 0 HA SER A 33 5.040 -2.857 0.745 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.002 -0.439 2.260 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.722 -2.125 2.650 1.00 0.00 H new ATOM 0 HG SER A 33 6.147 -0.631 2.818 1.00 0.00 H new ATOM 446 N GLN A 34 2.562 -2.510 -0.163 1.00 0.00 N ATOM 447 CA GLN A 34 1.388 -2.356 -0.992 1.00 0.00 C ATOM 448 C GLN A 34 0.165 -2.767 -0.197 1.00 0.00 C ATOM 449 O GLN A 34 0.249 -3.240 0.935 1.00 0.00 O ATOM 450 CB GLN A 34 1.505 -3.167 -2.319 1.00 0.00 C ATOM 451 CG GLN A 34 1.057 -4.647 -2.266 1.00 0.00 C ATOM 452 CD GLN A 34 1.273 -5.394 -3.582 1.00 0.00 C ATOM 453 OE1 GLN A 34 1.951 -6.415 -3.645 1.00 0.00 O ATOM 454 NE2 GLN A 34 0.659 -4.903 -4.679 1.00 0.00 N ATOM 0 H GLN A 34 2.659 -3.434 0.258 1.00 0.00 H new ATOM 0 HA GLN A 34 1.294 -1.309 -1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.915 -2.659 -3.082 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.544 -3.137 -2.647 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.605 -5.157 -1.473 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.000 -4.690 -2.002 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.098 -4.053 -4.612 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.755 -5.382 -5.575 1.00 0.00 H new ATOM 463 N CYS A 35 -1.019 -2.560 -0.791 1.00 0.00 N ATOM 464 CA CYS A 35 -2.309 -2.908 -0.230 1.00 0.00 C ATOM 465 C CYS A 35 -2.927 -4.156 -0.823 1.00 0.00 C ATOM 466 O CYS A 35 -3.064 -4.297 -2.033 1.00 0.00 O ATOM 467 CB CYS A 35 -3.290 -1.754 -0.452 1.00 0.00 C ATOM 468 SG CYS A 35 -2.885 -0.403 0.650 1.00 0.00 S ATOM 0 H CYS A 35 -1.095 -2.128 -1.712 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.127 -3.102 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.244 -1.418 -1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.311 -2.091 -0.271 1.00 0.00 H new ATOM 473 N LEU A 36 -3.319 -5.107 0.025 1.00 0.00 N ATOM 474 CA LEU A 36 -3.674 -6.454 -0.362 1.00 0.00 C ATOM 475 C LEU A 36 -5.087 -6.824 0.095 1.00 0.00 C ATOM 476 O LEU A 36 -5.311 -6.862 1.326 1.00 0.00 O ATOM 477 CB LEU A 36 -2.741 -7.494 0.292 1.00 0.00 C ATOM 478 CG LEU A 36 -1.264 -7.379 -0.114 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.128 -7.308 -1.640 1.00 0.00 C ATOM 480 CD2 LEU A 36 -0.576 -6.185 0.556 1.00 0.00 C ATOM 481 OXT LEU A 36 -5.945 -7.084 -0.783 1.00 0.00 O ATOM 0 H LEU A 36 -3.397 -4.946 1.029 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.594 -6.471 -1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.814 -7.397 1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.097 -8.492 0.037 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.757 -8.278 0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.075 -7.227 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.547 -8.210 -2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.665 -6.436 -2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.467 -6.142 0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.081 -5.264 0.266 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.623 -6.299 1.639 1.00 0.00 H new