USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 223 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 180:sc= 0.757 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.715 K(o=0.042,f=-3.6!) USER MOD Set 2.1: A 24 THR OG1 : rot 8:sc= 1.19 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.16 X(o=0.023,f=-0.097) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0772 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.0226 F(o=-0.79,f=-0.023) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.161 K(o=0.16,f=-0.98) USER MOD Single : A 13 TYR OH : rot -172:sc= 1.13 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0181 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0323 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 3:sc= 0.684 USER MOD Single : A 29 ASN : amide:sc= -0.0122 X(o=-0.012,f=-0.012) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 152:sc= 0.889 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -3.049 -8.192 -1.536 1.00 0.00 N ATOM 18 CA ALA A 2 -2.502 -7.213 -0.635 1.00 0.00 C ATOM 19 C ALA A 2 -2.987 -7.499 0.765 1.00 0.00 C ATOM 20 O ALA A 2 -4.195 -7.667 1.001 1.00 0.00 O ATOM 21 CB ALA A 2 -2.861 -5.803 -1.073 1.00 0.00 C ATOM 0 HA ALA A 2 -1.414 -7.280 -0.650 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.434 -5.085 -0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.462 -5.619 -2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.945 -5.692 -1.090 1.00 0.00 H new ATOM 27 N SER A 3 -2.056 -7.581 1.669 1.00 0.00 N ATOM 28 CA SER A 3 -2.324 -7.941 3.029 1.00 0.00 C ATOM 29 C SER A 3 -2.640 -6.710 3.851 1.00 0.00 C ATOM 30 O SER A 3 -2.460 -5.566 3.399 1.00 0.00 O ATOM 31 CB SER A 3 -1.068 -8.560 3.580 1.00 0.00 C ATOM 32 OG SER A 3 -0.002 -7.633 3.317 1.00 0.00 O ATOM 0 H SER A 3 -1.071 -7.396 1.478 1.00 0.00 H new ATOM 0 HA SER A 3 -3.173 -8.623 3.071 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.165 -8.745 4.650 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.870 -9.522 3.107 1.00 0.00 H new ATOM 0 HG SER A 3 0.840 -7.996 3.662 1.00 0.00 H new ATOM 37 N HIS A 4 -3.055 -6.939 5.063 1.00 0.00 N ATOM 38 CA HIS A 4 -3.283 -5.891 6.002 1.00 0.00 C ATOM 39 C HIS A 4 -1.905 -5.370 6.395 1.00 0.00 C ATOM 40 O HIS A 4 -1.040 -6.166 6.771 1.00 0.00 O ATOM 41 CB HIS A 4 -4.013 -6.469 7.221 1.00 0.00 C ATOM 42 CG HIS A 4 -4.534 -5.458 8.193 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.936 -4.187 8.011 1.00 0.00 N flip ATOM 44 CD2 HIS A 4 -4.765 -5.741 9.508 1.00 0.00 C flip ATOM 45 CE1 HIS A 4 -5.400 -3.734 9.207 1.00 0.00 C flip ATOM 46 NE2 HIS A 4 -5.287 -4.695 10.095 1.00 0.00 N flip ATOM 0 H HIS A 4 -3.246 -7.873 5.427 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.896 -5.088 5.592 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.848 -7.075 6.870 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.333 -7.138 7.748 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.550 -6.683 9.990 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.796 -2.747 9.395 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.560 -4.636 11.076 1.00 0.00 H new ATOM 55 N TYR A 5 -1.688 -4.069 6.223 1.00 0.00 N ATOM 56 CA TYR A 5 -0.396 -3.403 6.513 1.00 0.00 C ATOM 57 C TYR A 5 0.617 -3.641 5.409 1.00 0.00 C ATOM 58 O TYR A 5 1.819 -3.429 5.587 1.00 0.00 O ATOM 59 CB TYR A 5 0.185 -3.748 7.902 1.00 0.00 C ATOM 60 CG TYR A 5 -0.563 -3.123 9.047 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.562 -3.806 9.722 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.265 -1.836 9.449 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.242 -3.212 10.766 1.00 0.00 C ATOM 64 CE2 TYR A 5 -0.936 -1.241 10.486 1.00 0.00 C ATOM 65 CZ TYR A 5 -1.922 -1.928 11.143 1.00 0.00 C ATOM 66 OH TYR A 5 -2.599 -1.325 12.178 1.00 0.00 O ATOM 0 H TYR A 5 -2.403 -3.430 5.875 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.617 -2.336 6.544 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.183 -4.831 8.027 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.225 -3.425 7.941 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.811 -4.815 9.428 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.512 -1.288 8.937 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.021 -3.752 11.284 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.688 -0.233 10.784 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.248 -0.420 12.315 1.00 0.00 H new ATOM 76 N GLY A 6 0.130 -4.064 4.275 1.00 0.00 N ATOM 77 CA GLY A 6 0.967 -4.221 3.131 1.00 0.00 C ATOM 78 C GLY A 6 0.714 -3.116 2.153 1.00 0.00 C ATOM 79 O GLY A 6 -0.386 -2.519 2.168 1.00 0.00 O ATOM 0 H GLY A 6 -0.849 -4.306 4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.014 -4.217 3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.775 -5.185 2.660 1.00 0.00 H new ATOM 83 N GLN A 7 1.709 -2.798 1.340 1.00 0.00 N ATOM 84 CA GLN A 7 1.555 -1.793 0.317 1.00 0.00 C ATOM 85 C GLN A 7 0.597 -2.347 -0.719 1.00 0.00 C ATOM 86 O GLN A 7 0.810 -3.422 -1.231 1.00 0.00 O ATOM 87 CB GLN A 7 2.907 -1.440 -0.320 1.00 0.00 C ATOM 88 CG GLN A 7 2.857 -0.273 -1.304 1.00 0.00 C ATOM 89 CD GLN A 7 4.207 0.015 -1.937 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.025 -0.879 -2.125 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.457 1.251 -2.275 1.00 0.00 N ATOM 0 H GLN A 7 2.634 -3.227 1.375 1.00 0.00 H new ATOM 0 HA GLN A 7 1.162 -0.872 0.747 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.616 -1.201 0.472 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.291 -2.319 -0.837 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.132 -0.494 -2.088 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.505 0.619 -0.786 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.760 1.976 -2.108 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.350 1.491 -2.706 1.00 0.00 H new ATOM 100 N CYS A 8 -0.462 -1.635 -0.985 1.00 0.00 N ATOM 101 CA CYS A 8 -1.507 -2.146 -1.859 1.00 0.00 C ATOM 102 C CYS A 8 -1.676 -1.351 -3.145 1.00 0.00 C ATOM 103 O CYS A 8 -2.570 -1.643 -3.933 1.00 0.00 O ATOM 104 CB CYS A 8 -2.812 -2.145 -1.105 1.00 0.00 C ATOM 105 SG CYS A 8 -3.226 -0.499 -0.432 1.00 0.00 S ATOM 0 H CYS A 8 -0.634 -0.700 -0.615 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.209 -3.152 -2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.612 -2.475 -1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.757 -2.865 -0.289 1.00 0.00 H new ATOM 110 N GLY A 9 -0.863 -0.345 -3.366 1.00 0.00 N ATOM 111 CA GLY A 9 -1.038 0.403 -4.593 1.00 0.00 C ATOM 112 C GLY A 9 -0.450 1.771 -4.554 1.00 0.00 C ATOM 113 O GLY A 9 -1.171 2.764 -4.653 1.00 0.00 O ATOM 0 H GLY A 9 -0.111 -0.035 -2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.585 -0.153 -5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.103 0.482 -4.810 1.00 0.00 H new ATOM 117 N GLY A 10 0.828 1.838 -4.381 1.00 0.00 N ATOM 118 CA GLY A 10 1.504 3.105 -4.401 1.00 0.00 C ATOM 119 C GLY A 10 2.254 3.238 -5.685 1.00 0.00 C ATOM 120 O GLY A 10 2.464 2.229 -6.364 1.00 0.00 O ATOM 0 H GLY A 10 1.432 1.032 -4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.784 3.917 -4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.189 3.179 -3.556 1.00 0.00 H new ATOM 124 N ILE A 11 2.655 4.440 -6.031 1.00 0.00 N ATOM 125 CA ILE A 11 3.397 4.672 -7.268 1.00 0.00 C ATOM 126 C ILE A 11 4.696 3.849 -7.279 1.00 0.00 C ATOM 127 O ILE A 11 5.545 3.975 -6.378 1.00 0.00 O ATOM 128 CB ILE A 11 3.721 6.176 -7.474 1.00 0.00 C ATOM 129 CG1 ILE A 11 2.424 7.004 -7.437 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.453 6.382 -8.806 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.632 8.501 -7.579 1.00 0.00 C ATOM 0 H ILE A 11 2.484 5.280 -5.478 1.00 0.00 H new ATOM 0 HA ILE A 11 2.760 4.351 -8.093 1.00 0.00 H new ATOM 0 HB ILE A 11 4.372 6.512 -6.667 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.767 6.663 -8.237 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.909 6.809 -6.496 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.675 7.441 -8.939 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.383 5.814 -8.802 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.822 6.038 -9.625 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.667 9.007 -7.542 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.261 8.860 -6.765 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.117 8.712 -8.532 1.00 0.00 H new ATOM 143 N GLY A 12 4.803 2.970 -8.248 1.00 0.00 N ATOM 144 CA GLY A 12 5.974 2.138 -8.382 1.00 0.00 C ATOM 145 C GLY A 12 5.720 0.724 -7.929 1.00 0.00 C ATOM 146 O GLY A 12 6.477 -0.188 -8.259 1.00 0.00 O ATOM 0 H GLY A 12 4.088 2.813 -8.959 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.297 2.132 -9.423 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.790 2.564 -7.798 1.00 0.00 H new ATOM 150 N TYR A 13 4.655 0.539 -7.182 1.00 0.00 N ATOM 151 CA TYR A 13 4.284 -0.764 -6.695 1.00 0.00 C ATOM 152 C TYR A 13 3.545 -1.513 -7.780 1.00 0.00 C ATOM 153 O TYR A 13 2.438 -1.141 -8.169 1.00 0.00 O ATOM 154 CB TYR A 13 3.441 -0.641 -5.420 1.00 0.00 C ATOM 155 CG TYR A 13 2.867 -1.942 -4.906 1.00 0.00 C ATOM 156 CD1 TYR A 13 3.666 -2.895 -4.294 1.00 0.00 C ATOM 157 CD2 TYR A 13 1.515 -2.201 -5.020 1.00 0.00 C ATOM 158 CE1 TYR A 13 3.125 -4.069 -3.816 1.00 0.00 C ATOM 159 CE2 TYR A 13 0.971 -3.364 -4.550 1.00 0.00 C ATOM 160 CZ TYR A 13 1.775 -4.299 -3.951 1.00 0.00 C ATOM 161 OH TYR A 13 1.219 -5.459 -3.464 1.00 0.00 O ATOM 0 H TYR A 13 4.024 1.288 -6.897 1.00 0.00 H new ATOM 0 HA TYR A 13 5.181 -1.327 -6.437 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.056 -0.198 -4.637 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.620 0.051 -5.610 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.726 -2.715 -4.190 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.874 -1.470 -5.490 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.756 -4.804 -3.339 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.089 -3.546 -4.650 1.00 0.00 H new ATOM 0 HH TYR A 13 0.282 -5.517 -3.746 1.00 0.00 H new ATOM 171 N SER A 14 4.168 -2.531 -8.270 1.00 0.00 N ATOM 172 CA SER A 14 3.650 -3.328 -9.345 1.00 0.00 C ATOM 173 C SER A 14 3.185 -4.700 -8.835 1.00 0.00 C ATOM 174 O SER A 14 3.093 -5.681 -9.593 1.00 0.00 O ATOM 175 CB SER A 14 4.755 -3.459 -10.381 1.00 0.00 C ATOM 176 OG SER A 14 5.979 -3.829 -9.749 1.00 0.00 O ATOM 0 H SER A 14 5.076 -2.845 -7.929 1.00 0.00 H new ATOM 0 HA SER A 14 2.775 -2.855 -9.791 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.480 -4.207 -11.124 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.881 -2.515 -10.911 1.00 0.00 H new ATOM 0 HG SER A 14 6.684 -3.912 -10.425 1.00 0.00 H new ATOM 182 N GLY A 15 2.892 -4.770 -7.562 1.00 0.00 N ATOM 183 CA GLY A 15 2.398 -5.993 -6.991 1.00 0.00 C ATOM 184 C GLY A 15 0.888 -6.027 -6.985 1.00 0.00 C ATOM 185 O GLY A 15 0.241 -5.185 -7.629 1.00 0.00 O ATOM 0 H GLY A 15 2.987 -3.996 -6.904 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.780 -6.842 -7.558 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.770 -6.097 -5.972 1.00 0.00 H new ATOM 189 N PRO A 16 0.309 -7.000 -6.287 1.00 0.00 N ATOM 190 CA PRO A 16 -1.146 -7.134 -6.115 1.00 0.00 C ATOM 191 C PRO A 16 -1.779 -5.875 -5.498 1.00 0.00 C ATOM 192 O PRO A 16 -1.387 -5.445 -4.411 1.00 0.00 O ATOM 193 CB PRO A 16 -1.264 -8.308 -5.127 1.00 0.00 C ATOM 194 CG PRO A 16 0.095 -8.417 -4.521 1.00 0.00 C ATOM 195 CD PRO A 16 1.024 -8.094 -5.615 1.00 0.00 C ATOM 0 HA PRO A 16 -1.659 -7.284 -7.065 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.023 -8.115 -4.369 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.548 -9.229 -5.636 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.212 -7.726 -3.686 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.275 -9.419 -4.133 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.001 -7.781 -5.246 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.191 -8.944 -6.277 1.00 0.00 H new ATOM 203 N THR A 17 -2.731 -5.305 -6.185 1.00 0.00 N ATOM 204 CA THR A 17 -3.393 -4.103 -5.738 1.00 0.00 C ATOM 205 C THR A 17 -4.748 -4.405 -5.074 1.00 0.00 C ATOM 206 O THR A 17 -5.373 -3.531 -4.450 1.00 0.00 O ATOM 207 CB THR A 17 -3.545 -3.124 -6.919 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.914 -3.862 -8.113 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.243 -2.372 -7.166 1.00 0.00 C ATOM 0 H THR A 17 -3.074 -5.661 -7.077 1.00 0.00 H new ATOM 0 HA THR A 17 -2.775 -3.635 -4.972 1.00 0.00 H new ATOM 0 HB THR A 17 -4.323 -2.400 -6.676 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.013 -3.241 -8.864 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.372 -1.686 -8.004 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.974 -1.808 -6.273 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.450 -3.083 -7.398 1.00 0.00 H new ATOM 217 N VAL A 18 -5.188 -5.635 -5.193 1.00 0.00 N ATOM 218 CA VAL A 18 -6.431 -6.073 -4.585 1.00 0.00 C ATOM 219 C VAL A 18 -6.153 -6.537 -3.156 1.00 0.00 C ATOM 220 O VAL A 18 -5.215 -7.300 -2.928 1.00 0.00 O ATOM 221 CB VAL A 18 -7.092 -7.228 -5.403 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.353 -7.750 -4.724 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.408 -6.770 -6.822 1.00 0.00 C ATOM 0 H VAL A 18 -4.698 -6.363 -5.713 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.127 -5.234 -4.577 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.374 -8.047 -5.448 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.783 -8.552 -5.323 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.102 -8.131 -3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.076 -6.940 -4.628 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.868 -7.589 -7.375 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.096 -5.925 -6.787 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.487 -6.468 -7.320 1.00 0.00 H new ATOM 233 N CYS A 19 -6.935 -6.055 -2.216 1.00 0.00 N ATOM 234 CA CYS A 19 -6.795 -6.421 -0.818 1.00 0.00 C ATOM 235 C CYS A 19 -7.633 -7.626 -0.459 1.00 0.00 C ATOM 236 O CYS A 19 -8.542 -8.029 -1.204 1.00 0.00 O ATOM 237 CB CYS A 19 -7.212 -5.277 0.088 1.00 0.00 C ATOM 238 SG CYS A 19 -6.054 -3.904 0.183 1.00 0.00 S ATOM 0 H CYS A 19 -7.691 -5.395 -2.397 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.741 -6.658 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.173 -4.896 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.366 -5.670 1.093 1.00 0.00 H new ATOM 243 N ALA A 20 -7.337 -8.185 0.690 1.00 0.00 N ATOM 244 CA ALA A 20 -8.075 -9.288 1.235 1.00 0.00 C ATOM 245 C ALA A 20 -9.409 -8.781 1.801 1.00 0.00 C ATOM 246 O ALA A 20 -9.596 -7.562 2.008 1.00 0.00 O ATOM 247 CB ALA A 20 -7.254 -9.958 2.321 1.00 0.00 C ATOM 0 H ALA A 20 -6.563 -7.878 1.279 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.282 -10.018 0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.814 -10.796 2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.318 -10.321 1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.040 -9.238 3.111 1.00 0.00 H new ATOM 253 N SER A 21 -10.329 -9.675 2.039 1.00 0.00 N ATOM 254 CA SER A 21 -11.607 -9.283 2.558 1.00 0.00 C ATOM 255 C SER A 21 -11.469 -8.921 4.035 1.00 0.00 C ATOM 256 O SER A 21 -10.972 -9.721 4.846 1.00 0.00 O ATOM 257 CB SER A 21 -12.618 -10.392 2.317 1.00 0.00 C ATOM 258 OG SER A 21 -12.626 -10.738 0.923 1.00 0.00 O ATOM 0 H SER A 21 -10.217 -10.677 1.882 1.00 0.00 H new ATOM 0 HA SER A 21 -11.973 -8.396 2.041 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.366 -11.266 2.918 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.611 -10.067 2.628 1.00 0.00 H new ATOM 0 HG SER A 21 -13.277 -11.454 0.767 1.00 0.00 H new ATOM 264 N GLY A 22 -11.885 -7.721 4.362 1.00 0.00 N ATOM 265 CA GLY A 22 -11.713 -7.203 5.689 1.00 0.00 C ATOM 266 C GLY A 22 -10.696 -6.082 5.702 1.00 0.00 C ATOM 267 O GLY A 22 -10.444 -5.471 6.738 1.00 0.00 O ATOM 0 H GLY A 22 -12.349 -7.083 3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.668 -6.838 6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.389 -8.001 6.357 1.00 0.00 H new ATOM 271 N THR A 23 -10.109 -5.806 4.545 1.00 0.00 N ATOM 272 CA THR A 23 -9.109 -4.766 4.426 1.00 0.00 C ATOM 273 C THR A 23 -9.393 -3.863 3.211 1.00 0.00 C ATOM 274 O THR A 23 -9.986 -4.322 2.213 1.00 0.00 O ATOM 275 CB THR A 23 -7.678 -5.375 4.343 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.609 -6.382 3.321 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.261 -5.987 5.666 1.00 0.00 C ATOM 0 H THR A 23 -10.313 -6.294 3.673 1.00 0.00 H new ATOM 0 HA THR A 23 -9.161 -4.149 5.323 1.00 0.00 H new ATOM 0 HB THR A 23 -6.997 -4.560 4.098 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.470 -6.436 2.856 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.258 -6.403 5.574 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.266 -5.219 6.440 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.959 -6.779 5.937 1.00 0.00 H new ATOM 285 N THR A 24 -9.001 -2.600 3.297 1.00 0.00 N ATOM 286 CA THR A 24 -9.214 -1.645 2.226 1.00 0.00 C ATOM 287 C THR A 24 -7.908 -0.946 1.888 1.00 0.00 C ATOM 288 O THR A 24 -7.138 -0.611 2.784 1.00 0.00 O ATOM 289 CB THR A 24 -10.298 -0.590 2.598 1.00 0.00 C ATOM 290 OG1 THR A 24 -10.038 -0.021 3.906 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.693 -1.190 2.571 1.00 0.00 C ATOM 0 H THR A 24 -8.527 -2.211 4.112 1.00 0.00 H new ATOM 0 HA THR A 24 -9.572 -2.197 1.357 1.00 0.00 H new ATOM 0 HB THR A 24 -10.248 0.200 1.848 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.164 -0.326 4.228 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.423 -0.425 2.836 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.908 -1.566 1.571 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.750 -2.010 3.287 1.00 0.00 H new ATOM 299 N CYS A 25 -7.650 -0.734 0.627 1.00 0.00 N ATOM 300 CA CYS A 25 -6.418 -0.107 0.216 1.00 0.00 C ATOM 301 C CYS A 25 -6.504 1.379 0.453 1.00 0.00 C ATOM 302 O CYS A 25 -7.356 2.058 -0.128 1.00 0.00 O ATOM 303 CB CYS A 25 -6.125 -0.382 -1.251 1.00 0.00 C ATOM 304 SG CYS A 25 -4.513 0.272 -1.795 1.00 0.00 S ATOM 0 H CYS A 25 -8.276 -0.986 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.604 -0.526 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.151 -1.458 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.913 0.059 -1.861 1.00 0.00 H new ATOM 309 N GLN A 26 -5.669 1.890 1.318 1.00 0.00 N ATOM 310 CA GLN A 26 -5.689 3.270 1.627 1.00 0.00 C ATOM 311 C GLN A 26 -4.385 3.926 1.249 1.00 0.00 C ATOM 312 O GLN A 26 -3.307 3.511 1.689 1.00 0.00 O ATOM 313 CB GLN A 26 -5.977 3.465 3.098 1.00 0.00 C ATOM 314 CG GLN A 26 -7.320 2.907 3.524 1.00 0.00 C ATOM 315 CD GLN A 26 -7.654 3.209 4.956 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.260 4.241 5.500 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.367 2.327 5.577 1.00 0.00 N ATOM 0 H GLN A 26 -4.963 1.352 1.820 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.481 3.744 1.047 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.191 2.987 3.682 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.943 4.530 3.330 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.098 3.318 2.881 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.322 1.827 3.376 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.674 1.485 5.090 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.623 2.474 6.554 1.00 0.00 H new ATOM 326 N VAL A 27 -4.475 4.922 0.418 1.00 0.00 N ATOM 327 CA VAL A 27 -3.322 5.683 0.020 1.00 0.00 C ATOM 328 C VAL A 27 -2.914 6.583 1.186 1.00 0.00 C ATOM 329 O VAL A 27 -3.647 7.517 1.555 1.00 0.00 O ATOM 330 CB VAL A 27 -3.620 6.526 -1.254 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.426 7.376 -1.653 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.023 5.620 -2.411 1.00 0.00 C ATOM 0 H VAL A 27 -5.350 5.232 -0.005 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.504 5.006 -0.229 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.447 7.195 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.671 7.951 -2.546 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.177 8.058 -0.840 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.572 6.730 -1.860 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.228 6.226 -3.294 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.212 4.925 -2.628 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.918 5.060 -2.140 1.00 0.00 H new ATOM 342 N LEU A 28 -1.795 6.269 1.802 1.00 0.00 N ATOM 343 CA LEU A 28 -1.322 7.033 2.943 1.00 0.00 C ATOM 344 C LEU A 28 -0.497 8.184 2.441 1.00 0.00 C ATOM 345 O LEU A 28 -0.592 9.309 2.926 1.00 0.00 O ATOM 346 CB LEU A 28 -0.459 6.170 3.875 1.00 0.00 C ATOM 347 CG LEU A 28 -1.071 4.876 4.418 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.111 4.220 5.379 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.391 5.124 5.106 1.00 0.00 C ATOM 0 H LEU A 28 -1.193 5.490 1.534 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.185 7.387 3.507 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.455 5.910 3.340 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.166 6.785 4.726 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.256 4.216 3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.552 3.300 5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.820 3.988 4.862 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.093 4.897 6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.791 4.180 5.477 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.243 5.808 5.941 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.094 5.563 4.398 1.00 0.00 H new ATOM 361 N ASN A 29 0.294 7.884 1.453 1.00 0.00 N ATOM 362 CA ASN A 29 1.185 8.809 0.817 1.00 0.00 C ATOM 363 C ASN A 29 1.131 8.442 -0.659 1.00 0.00 C ATOM 364 O ASN A 29 0.633 7.369 -0.963 1.00 0.00 O ATOM 365 CB ASN A 29 2.625 8.623 1.351 1.00 0.00 C ATOM 366 CG ASN A 29 2.786 8.796 2.858 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.020 9.902 3.349 1.00 0.00 O ATOM 368 ND2 ASN A 29 2.715 7.705 3.594 1.00 0.00 N ATOM 0 H ASN A 29 0.337 6.947 1.051 1.00 0.00 H new ATOM 0 HA ASN A 29 0.903 9.845 1.003 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.971 7.627 1.077 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.277 9.337 0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.856 7.760 4.603 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.519 6.805 3.155 1.00 0.00 H new ATOM 375 N PRO A 30 1.634 9.266 -1.604 1.00 0.00 N ATOM 376 CA PRO A 30 1.524 8.941 -3.023 1.00 0.00 C ATOM 377 C PRO A 30 2.259 7.656 -3.402 1.00 0.00 C ATOM 378 O PRO A 30 1.787 6.877 -4.239 1.00 0.00 O ATOM 379 CB PRO A 30 2.120 10.127 -3.769 1.00 0.00 C ATOM 380 CG PRO A 30 2.556 11.122 -2.745 1.00 0.00 C ATOM 381 CD PRO A 30 2.328 10.541 -1.372 1.00 0.00 C ATOM 0 HA PRO A 30 0.480 8.764 -3.281 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.964 9.811 -4.381 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.384 10.566 -4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.610 11.366 -2.881 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.997 12.050 -2.859 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.271 10.386 -0.848 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.727 11.210 -0.756 1.00 0.00 H new ATOM 389 N TYR A 31 3.402 7.406 -2.797 1.00 0.00 N ATOM 390 CA TYR A 31 4.111 6.209 -3.142 1.00 0.00 C ATOM 391 C TYR A 31 3.769 5.083 -2.181 1.00 0.00 C ATOM 392 O TYR A 31 3.811 3.909 -2.547 1.00 0.00 O ATOM 393 CB TYR A 31 5.628 6.447 -3.136 1.00 0.00 C ATOM 394 CG TYR A 31 6.111 7.506 -4.109 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.118 8.851 -3.758 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.575 7.160 -5.368 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.565 9.812 -4.628 1.00 0.00 C ATOM 398 CE2 TYR A 31 7.026 8.123 -6.247 1.00 0.00 C ATOM 399 CZ TYR A 31 7.018 9.448 -5.868 1.00 0.00 C ATOM 400 OH TYR A 31 7.464 10.418 -6.739 1.00 0.00 O ATOM 0 H TYR A 31 3.841 7.996 -2.090 1.00 0.00 H new ATOM 0 HA TYR A 31 3.803 5.923 -4.148 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.932 6.733 -2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.130 5.507 -3.366 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.764 9.145 -2.781 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.584 6.122 -5.665 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.560 10.852 -4.336 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.383 7.840 -7.226 1.00 0.00 H new ATOM 0 HH TYR A 31 7.753 9.998 -7.576 1.00 0.00 H new ATOM 410 N TYR A 32 3.399 5.413 -0.965 1.00 0.00 N ATOM 411 CA TYR A 32 3.029 4.379 -0.033 1.00 0.00 C ATOM 412 C TYR A 32 1.516 4.302 0.198 1.00 0.00 C ATOM 413 O TYR A 32 0.920 5.195 0.811 1.00 0.00 O ATOM 414 CB TYR A 32 3.797 4.495 1.284 1.00 0.00 C ATOM 415 CG TYR A 32 3.647 3.277 2.167 1.00 0.00 C ATOM 416 CD1 TYR A 32 2.752 3.260 3.221 1.00 0.00 C ATOM 417 CD2 TYR A 32 4.397 2.133 1.923 1.00 0.00 C ATOM 418 CE1 TYR A 32 2.602 2.138 4.011 1.00 0.00 C ATOM 419 CE2 TYR A 32 4.260 1.008 2.705 1.00 0.00 C ATOM 420 CZ TYR A 32 3.362 1.009 3.746 1.00 0.00 C ATOM 421 OH TYR A 32 3.223 -0.124 4.526 1.00 0.00 O ATOM 0 H TYR A 32 3.347 6.366 -0.606 1.00 0.00 H new ATOM 0 HA TYR A 32 3.318 3.436 -0.496 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.854 4.652 1.069 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.448 5.374 1.825 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.160 4.139 3.430 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.101 2.126 1.104 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.898 2.140 4.830 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.855 0.130 2.502 1.00 0.00 H new ATOM 0 HH TYR A 32 3.830 -0.821 4.201 1.00 0.00 H new ATOM 431 N SER A 33 0.925 3.229 -0.214 1.00 0.00 N ATOM 432 CA SER A 33 -0.470 2.984 0.041 1.00 0.00 C ATOM 433 C SER A 33 -0.540 1.703 0.832 1.00 0.00 C ATOM 434 O SER A 33 0.065 0.718 0.426 1.00 0.00 O ATOM 435 CB SER A 33 -1.226 2.848 -1.282 1.00 0.00 C ATOM 436 OG SER A 33 -0.955 3.958 -2.120 1.00 0.00 O ATOM 0 H SER A 33 1.392 2.490 -0.740 1.00 0.00 H new ATOM 0 HA SER A 33 -0.928 3.805 0.593 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.933 1.925 -1.783 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.297 2.781 -1.091 1.00 0.00 H new ATOM 0 HG SER A 33 -1.043 3.689 -3.058 1.00 0.00 H new ATOM 442 N GLN A 34 -1.236 1.706 1.933 1.00 0.00 N ATOM 443 CA GLN A 34 -1.258 0.566 2.820 1.00 0.00 C ATOM 444 C GLN A 34 -2.668 0.054 2.964 1.00 0.00 C ATOM 445 O GLN A 34 -3.614 0.835 3.044 1.00 0.00 O ATOM 446 CB GLN A 34 -0.686 0.961 4.179 1.00 0.00 C ATOM 447 CG GLN A 34 -0.614 -0.157 5.202 1.00 0.00 C ATOM 448 CD GLN A 34 0.044 0.275 6.501 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.611 0.752 7.422 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.331 0.112 6.591 1.00 0.00 N ATOM 0 H GLN A 34 -1.804 2.493 2.245 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.644 -0.231 2.401 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.317 1.360 4.030 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.293 1.768 4.589 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.621 -0.516 5.412 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.059 -0.994 4.780 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.850 -0.287 5.809 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.821 0.383 7.443 1.00 0.00 H new ATOM 459 N CYS A 35 -2.815 -1.236 2.954 1.00 0.00 N ATOM 460 CA CYS A 35 -4.112 -1.813 3.087 1.00 0.00 C ATOM 461 C CYS A 35 -4.488 -1.900 4.551 1.00 0.00 C ATOM 462 O CYS A 35 -3.773 -2.521 5.366 1.00 0.00 O ATOM 463 CB CYS A 35 -4.182 -3.172 2.438 1.00 0.00 C ATOM 464 SG CYS A 35 -5.862 -3.742 2.190 1.00 0.00 S ATOM 0 H CYS A 35 -2.052 -1.906 2.855 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.826 -1.170 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.670 -3.136 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.647 -3.892 3.057 1.00 0.00 H new ATOM 469 N LEU A 36 -5.581 -1.287 4.876 1.00 0.00 N ATOM 470 CA LEU A 36 -6.076 -1.207 6.206 1.00 0.00 C ATOM 471 C LEU A 36 -7.494 -1.706 6.232 1.00 0.00 C ATOM 472 O LEU A 36 -7.731 -2.795 6.747 1.00 0.00 O ATOM 473 CB LEU A 36 -5.984 0.230 6.707 1.00 0.00 C ATOM 474 CG LEU A 36 -4.566 0.803 6.792 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.592 2.262 7.204 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.726 -0.016 7.764 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.378 -1.050 5.656 1.00 0.00 O ATOM 0 H LEU A 36 -6.173 -0.812 4.194 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.475 -1.830 6.869 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.576 0.866 6.049 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.440 0.283 7.696 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.112 0.744 5.803 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.572 2.643 7.257 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.157 2.837 6.471 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.065 2.356 8.181 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.720 0.401 7.816 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.183 0.013 8.753 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.674 -1.049 7.419 1.00 0.00 H new