USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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= 0.973 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.843 K(o=0.13,f=-3.5!) USER MOD Set 2.1: A 24 THR OG1 : rot 9:sc= 1.11 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.09 K(o=0.016,f=-0.79) USER MOD Set 3.1: A 2 GLN : amide:sc= -1.73 X(o=-1.7,f=-1.7) USER MOD Set 3.2: A 13 TYR OH : rot -55:sc= 0.00495 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0261 USER MOD Single : A 4 HIS : no HD1:sc= -0.432 X(o=-0.43,f=-0.26) USER MOD Single : A 7 GLN : amide:sc= -0.845 X(o=-0.85,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0135 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -13:sc= 0.172 USER MOD Single : A 29 ASN : amide:sc= -0.411 X(o=-0.41,f=-0.26) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 157:sc= 0.456 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.150 5.498 5.780 1.00 0.00 N ATOM 18 CA GLN A 2 -0.013 4.792 5.272 1.00 0.00 C ATOM 19 C GLN A 2 0.896 5.757 4.511 1.00 0.00 C ATOM 20 O GLN A 2 0.499 6.367 3.524 1.00 0.00 O ATOM 21 CB GLN A 2 -0.446 3.620 4.400 1.00 0.00 C ATOM 22 CG GLN A 2 0.642 2.587 4.228 1.00 0.00 C ATOM 23 CD GLN A 2 1.062 1.983 5.560 1.00 0.00 C ATOM 24 OE1 GLN A 2 0.270 1.875 6.498 1.00 0.00 O ATOM 25 NE2 GLN A 2 2.302 1.617 5.666 1.00 0.00 N ATOM 0 HA GLN A 2 0.552 4.377 6.107 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.323 3.148 4.843 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.745 3.993 3.420 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.291 1.796 3.565 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.506 3.046 3.748 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.934 1.719 4.872 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.645 1.227 6.544 1.00 0.00 H new ATOM 34 N SER A 3 2.086 5.895 4.997 1.00 0.00 N ATOM 35 CA SER A 3 3.058 6.836 4.485 1.00 0.00 C ATOM 36 C SER A 3 3.729 6.333 3.192 1.00 0.00 C ATOM 37 O SER A 3 3.569 5.156 2.799 1.00 0.00 O ATOM 38 CB SER A 3 4.096 7.043 5.581 1.00 0.00 C ATOM 39 OG SER A 3 4.645 5.752 5.956 1.00 0.00 O ATOM 0 H SER A 3 2.430 5.345 5.784 1.00 0.00 H new ATOM 0 HA SER A 3 2.563 7.772 4.224 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.889 7.703 5.230 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.640 7.525 6.446 1.00 0.00 H new ATOM 0 HG SER A 3 5.316 5.874 6.660 1.00 0.00 H new ATOM 44 N HIS A 4 4.456 7.228 2.524 1.00 0.00 N ATOM 45 CA HIS A 4 5.225 6.899 1.330 1.00 0.00 C ATOM 46 C HIS A 4 6.209 5.781 1.661 1.00 0.00 C ATOM 47 O HIS A 4 6.819 5.795 2.738 1.00 0.00 O ATOM 48 CB HIS A 4 5.996 8.145 0.838 1.00 0.00 C ATOM 49 CG HIS A 4 6.769 7.949 -0.436 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.136 7.867 -0.480 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.350 7.834 -1.716 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.526 7.708 -1.724 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.462 7.683 -2.495 1.00 0.00 N ATOM 0 H HIS A 4 4.527 8.207 2.800 1.00 0.00 H new ATOM 0 HA HIS A 4 4.548 6.570 0.542 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.286 8.960 0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.687 8.459 1.620 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.326 7.857 -2.059 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.549 7.614 -2.057 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.466 7.569 -3.509 1.00 0.00 H new ATOM 62 N ALA A 5 6.327 4.812 0.747 1.00 0.00 N ATOM 63 CA ALA A 5 7.223 3.652 0.894 1.00 0.00 C ATOM 64 C ALA A 5 6.696 2.667 1.946 1.00 0.00 C ATOM 65 O ALA A 5 7.423 1.787 2.422 1.00 0.00 O ATOM 66 CB ALA A 5 8.676 4.075 1.174 1.00 0.00 C ATOM 0 H ALA A 5 5.799 4.808 -0.126 1.00 0.00 H new ATOM 0 HA ALA A 5 7.232 3.128 -0.062 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.300 3.187 1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.043 4.685 0.348 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.715 4.653 2.097 1.00 0.00 H new ATOM 72 N GLY A 6 5.444 2.818 2.302 1.00 0.00 N ATOM 73 CA GLY A 6 4.800 1.894 3.187 1.00 0.00 C ATOM 74 C GLY A 6 3.843 1.017 2.420 1.00 0.00 C ATOM 75 O GLY A 6 3.442 1.377 1.300 1.00 0.00 O ATOM 0 H GLY A 6 4.849 3.584 1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.547 1.278 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.263 2.438 3.964 1.00 0.00 H new ATOM 79 N GLN A 7 3.473 -0.110 2.998 1.00 0.00 N ATOM 80 CA GLN A 7 2.580 -1.047 2.343 1.00 0.00 C ATOM 81 C GLN A 7 1.140 -0.594 2.491 1.00 0.00 C ATOM 82 O GLN A 7 0.586 -0.640 3.566 1.00 0.00 O ATOM 83 CB GLN A 7 2.758 -2.456 2.908 1.00 0.00 C ATOM 84 CG GLN A 7 1.917 -3.523 2.219 1.00 0.00 C ATOM 85 CD GLN A 7 2.190 -4.902 2.771 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.283 -5.190 3.220 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.211 -5.756 2.731 1.00 0.00 N ATOM 0 H GLN A 7 3.780 -0.400 3.927 1.00 0.00 H new ATOM 0 HA GLN A 7 2.831 -1.073 1.283 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.809 -2.734 2.832 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.508 -2.443 3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.860 -3.286 2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.124 -3.513 1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.308 -5.479 2.347 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.346 -6.704 3.084 1.00 0.00 H new ATOM 96 N CYS A 8 0.554 -0.166 1.404 1.00 0.00 N ATOM 97 CA CYS A 8 -0.810 0.355 1.420 1.00 0.00 C ATOM 98 C CYS A 8 -1.843 -0.737 1.317 1.00 0.00 C ATOM 99 O CYS A 8 -3.023 -0.502 1.551 1.00 0.00 O ATOM 100 CB CYS A 8 -1.008 1.345 0.303 1.00 0.00 C ATOM 101 SG CYS A 8 -0.628 0.672 -1.343 1.00 0.00 S ATOM 0 H CYS A 8 0.994 -0.163 0.484 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.947 0.851 2.381 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.041 1.691 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.378 2.216 0.485 1.00 0.00 H new ATOM 106 N GLY A 9 -1.439 -1.913 0.926 1.00 0.00 N ATOM 107 CA GLY A 9 -2.391 -2.966 0.908 1.00 0.00 C ATOM 108 C GLY A 9 -2.373 -3.815 -0.309 1.00 0.00 C ATOM 109 O GLY A 9 -2.892 -3.432 -1.356 1.00 0.00 O ATOM 0 H GLY A 9 -0.494 -2.153 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.222 -3.602 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.387 -2.536 1.016 1.00 0.00 H new ATOM 113 N GLY A 10 -1.765 -4.946 -0.178 1.00 0.00 N ATOM 114 CA GLY A 10 -1.805 -5.938 -1.197 1.00 0.00 C ATOM 115 C GLY A 10 -2.598 -7.092 -0.655 1.00 0.00 C ATOM 116 O GLY A 10 -3.182 -6.957 0.437 1.00 0.00 O ATOM 0 H GLY A 10 -1.223 -5.209 0.645 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.268 -5.543 -2.102 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.798 -6.255 -1.466 1.00 0.00 H new ATOM 120 N ILE A 11 -2.622 -8.204 -1.353 1.00 0.00 N ATOM 121 CA ILE A 11 -3.367 -9.380 -0.900 1.00 0.00 C ATOM 122 C ILE A 11 -2.866 -9.834 0.487 1.00 0.00 C ATOM 123 O ILE A 11 -1.707 -10.219 0.640 1.00 0.00 O ATOM 124 CB ILE A 11 -3.232 -10.555 -1.918 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.772 -10.143 -3.296 1.00 0.00 C ATOM 126 CG2 ILE A 11 -3.957 -11.798 -1.413 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.581 -11.191 -4.377 1.00 0.00 C ATOM 0 H ILE A 11 -2.136 -8.330 -2.241 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.418 -9.101 -0.828 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.173 -10.794 -2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.835 -9.920 -3.205 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.278 -9.222 -3.607 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.848 -12.603 -2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.527 -12.108 -0.461 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.015 -11.572 -1.277 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.989 -10.822 -5.318 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.518 -11.398 -4.499 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.099 -12.107 -4.091 1.00 0.00 H new ATOM 139 N GLY A 12 -3.717 -9.721 1.487 1.00 0.00 N ATOM 140 CA GLY A 12 -3.362 -10.159 2.820 1.00 0.00 C ATOM 141 C GLY A 12 -3.269 -9.017 3.815 1.00 0.00 C ATOM 142 O GLY A 12 -3.304 -9.238 5.021 1.00 0.00 O ATOM 0 H GLY A 12 -4.656 -9.331 1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.103 -10.878 3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.405 -10.680 2.782 1.00 0.00 H new ATOM 146 N TYR A 13 -3.173 -7.805 3.322 1.00 0.00 N ATOM 147 CA TYR A 13 -3.060 -6.640 4.194 1.00 0.00 C ATOM 148 C TYR A 13 -4.456 -6.076 4.409 1.00 0.00 C ATOM 149 O TYR A 13 -5.191 -5.866 3.444 1.00 0.00 O ATOM 150 CB TYR A 13 -2.137 -5.613 3.536 1.00 0.00 C ATOM 151 CG TYR A 13 -1.761 -4.397 4.380 1.00 0.00 C ATOM 152 CD1 TYR A 13 -2.411 -3.177 4.225 1.00 0.00 C ATOM 153 CD2 TYR A 13 -0.724 -4.468 5.300 1.00 0.00 C ATOM 154 CE1 TYR A 13 -2.037 -2.068 4.956 1.00 0.00 C ATOM 155 CE2 TYR A 13 -0.350 -3.365 6.043 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.008 -2.168 5.864 1.00 0.00 C ATOM 157 OH TYR A 13 -0.634 -1.067 6.597 1.00 0.00 O ATOM 0 H TYR A 13 -3.170 -7.591 2.325 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.633 -6.906 5.161 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.219 -6.120 3.239 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.615 -5.260 2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.224 -3.096 3.519 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.200 -5.402 5.437 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.549 -1.127 4.816 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.454 -3.441 6.760 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.417 -0.329 5.990 1.00 0.00 H new ATOM 167 N SER A 14 -4.830 -5.858 5.651 1.00 0.00 N ATOM 168 CA SER A 14 -6.182 -5.426 5.963 1.00 0.00 C ATOM 169 C SER A 14 -6.222 -4.226 6.918 1.00 0.00 C ATOM 170 O SER A 14 -7.280 -3.888 7.487 1.00 0.00 O ATOM 171 CB SER A 14 -6.938 -6.615 6.534 1.00 0.00 C ATOM 172 OG SER A 14 -6.157 -7.280 7.530 1.00 0.00 O ATOM 0 H SER A 14 -4.222 -5.971 6.462 1.00 0.00 H new ATOM 0 HA SER A 14 -6.658 -5.078 5.046 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.880 -6.279 6.968 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.186 -7.312 5.734 1.00 0.00 H new ATOM 0 HG SER A 14 -6.661 -8.041 7.887 1.00 0.00 H new ATOM 178 N GLY A 15 -5.094 -3.584 7.085 1.00 0.00 N ATOM 179 CA GLY A 15 -5.014 -2.418 7.941 1.00 0.00 C ATOM 180 C GLY A 15 -5.269 -1.130 7.173 1.00 0.00 C ATOM 181 O GLY A 15 -6.139 -1.102 6.295 1.00 0.00 O ATOM 0 H GLY A 15 -4.214 -3.846 6.641 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.742 -2.510 8.748 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.028 -2.375 8.404 1.00 0.00 H new ATOM 185 N PRO A 16 -4.530 -0.046 7.470 1.00 0.00 N ATOM 186 CA PRO A 16 -4.715 1.234 6.793 1.00 0.00 C ATOM 187 C PRO A 16 -4.335 1.151 5.319 1.00 0.00 C ATOM 188 O PRO A 16 -3.166 1.002 4.970 1.00 0.00 O ATOM 189 CB PRO A 16 -3.786 2.198 7.544 1.00 0.00 C ATOM 190 CG PRO A 16 -2.774 1.323 8.200 1.00 0.00 C ATOM 191 CD PRO A 16 -3.455 0.011 8.472 1.00 0.00 C ATOM 0 HA PRO A 16 -5.756 1.556 6.808 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.314 2.904 6.861 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.337 2.785 8.279 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.906 1.183 7.555 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.414 1.772 9.126 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.765 -0.826 8.366 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.852 -0.030 9.486 1.00 0.00 H new ATOM 199 N THR A 17 -5.327 1.204 4.476 1.00 0.00 N ATOM 200 CA THR A 17 -5.128 1.113 3.062 1.00 0.00 C ATOM 201 C THR A 17 -5.086 2.493 2.406 1.00 0.00 C ATOM 202 O THR A 17 -4.845 2.628 1.195 1.00 0.00 O ATOM 203 CB THR A 17 -6.211 0.211 2.433 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.526 0.580 2.932 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.939 -1.254 2.764 1.00 0.00 C ATOM 0 H THR A 17 -6.302 1.312 4.755 1.00 0.00 H new ATOM 0 HA THR A 17 -4.155 0.656 2.881 1.00 0.00 H new ATOM 0 HB THR A 17 -6.184 0.347 1.352 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.205 0.002 2.525 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.711 -1.878 2.314 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.964 -1.541 2.370 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.947 -1.390 3.845 1.00 0.00 H new ATOM 213 N VAL A 18 -5.306 3.513 3.208 1.00 0.00 N ATOM 214 CA VAL A 18 -5.276 4.874 2.738 1.00 0.00 C ATOM 215 C VAL A 18 -3.863 5.466 2.860 1.00 0.00 C ATOM 216 O VAL A 18 -3.247 5.449 3.941 1.00 0.00 O ATOM 217 CB VAL A 18 -6.336 5.769 3.459 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.144 5.785 4.976 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.338 7.183 2.892 1.00 0.00 C ATOM 0 H VAL A 18 -5.510 3.418 4.203 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.545 4.859 1.682 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.312 5.324 3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.904 6.420 5.432 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.237 4.771 5.365 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.154 6.175 5.213 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.085 7.783 3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.354 7.631 3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.577 7.148 1.829 1.00 0.00 H new ATOM 229 N CYS A 19 -3.357 5.959 1.758 1.00 0.00 N ATOM 230 CA CYS A 19 -2.039 6.547 1.712 1.00 0.00 C ATOM 231 C CYS A 19 -2.050 8.008 2.137 1.00 0.00 C ATOM 232 O CYS A 19 -3.112 8.662 2.189 1.00 0.00 O ATOM 233 CB CYS A 19 -1.432 6.404 0.322 1.00 0.00 C ATOM 234 SG CYS A 19 -1.130 4.684 -0.177 1.00 0.00 S ATOM 0 H CYS A 19 -3.848 5.965 0.864 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.420 6.002 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.098 6.871 -0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.490 6.952 0.290 1.00 0.00 H new ATOM 239 N ALA A 20 -0.881 8.498 2.475 1.00 0.00 N ATOM 240 CA ALA A 20 -0.673 9.868 2.885 1.00 0.00 C ATOM 241 C ALA A 20 -0.900 10.821 1.720 1.00 0.00 C ATOM 242 O ALA A 20 -0.860 10.410 0.544 1.00 0.00 O ATOM 243 CB ALA A 20 0.732 10.033 3.442 1.00 0.00 C ATOM 0 H ALA A 20 -0.026 7.942 2.473 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.394 10.112 3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.882 11.068 3.749 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.862 9.377 4.302 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.461 9.773 2.674 1.00 0.00 H new ATOM 249 N SER A 21 -1.137 12.066 2.050 1.00 0.00 N ATOM 250 CA SER A 21 -1.397 13.119 1.098 1.00 0.00 C ATOM 251 C SER A 21 -0.292 13.221 0.038 1.00 0.00 C ATOM 252 O SER A 21 0.880 13.460 0.359 1.00 0.00 O ATOM 253 CB SER A 21 -1.524 14.419 1.871 1.00 0.00 C ATOM 254 OG SER A 21 -2.536 14.293 2.868 1.00 0.00 O ATOM 0 H SER A 21 -1.155 12.385 3.019 1.00 0.00 H new ATOM 0 HA SER A 21 -2.319 12.901 0.558 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.571 14.670 2.337 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.771 15.234 1.191 1.00 0.00 H new ATOM 0 HG SER A 21 -2.612 15.134 3.365 1.00 0.00 H new ATOM 260 N GLY A 22 -0.662 12.971 -1.201 1.00 0.00 N ATOM 261 CA GLY A 22 0.269 13.070 -2.288 1.00 0.00 C ATOM 262 C GLY A 22 0.691 11.720 -2.801 1.00 0.00 C ATOM 263 O GLY A 22 1.173 11.597 -3.927 1.00 0.00 O ATOM 0 H GLY A 22 -1.606 12.697 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.183 13.640 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.149 13.624 -1.961 1.00 0.00 H new ATOM 267 N THR A 23 0.501 10.697 -2.007 1.00 0.00 N ATOM 268 CA THR A 23 0.920 9.375 -2.409 1.00 0.00 C ATOM 269 C THR A 23 -0.273 8.519 -2.766 1.00 0.00 C ATOM 270 O THR A 23 -1.342 8.657 -2.169 1.00 0.00 O ATOM 271 CB THR A 23 1.760 8.679 -1.314 1.00 0.00 C ATOM 272 OG1 THR A 23 1.018 8.582 -0.089 1.00 0.00 O ATOM 273 CG2 THR A 23 3.039 9.440 -1.052 1.00 0.00 C ATOM 0 H THR A 23 0.064 10.750 -1.087 1.00 0.00 H new ATOM 0 HA THR A 23 1.550 9.494 -3.291 1.00 0.00 H new ATOM 0 HB THR A 23 2.002 7.679 -1.673 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.227 9.159 -0.139 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.613 8.931 -0.278 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.628 9.488 -1.968 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.800 10.451 -0.721 1.00 0.00 H new ATOM 281 N THR A 24 -0.110 7.666 -3.731 1.00 0.00 N ATOM 282 CA THR A 24 -1.163 6.784 -4.146 1.00 0.00 C ATOM 283 C THR A 24 -0.778 5.346 -3.865 1.00 0.00 C ATOM 284 O THR A 24 0.407 5.024 -3.815 1.00 0.00 O ATOM 285 CB THR A 24 -1.486 6.969 -5.646 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.275 6.940 -6.451 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.240 8.269 -5.889 1.00 0.00 C ATOM 0 H THR A 24 0.758 7.560 -4.256 1.00 0.00 H new ATOM 0 HA THR A 24 -2.059 7.031 -3.576 1.00 0.00 H new ATOM 0 HB THR A 24 -2.123 6.137 -5.946 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.482 6.664 -5.893 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.454 8.372 -6.953 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.176 8.257 -5.330 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.631 9.110 -5.558 1.00 0.00 H new ATOM 295 N CYS A 25 -1.748 4.502 -3.648 1.00 0.00 N ATOM 296 CA CYS A 25 -1.482 3.106 -3.399 1.00 0.00 C ATOM 297 C CYS A 25 -1.178 2.415 -4.716 1.00 0.00 C ATOM 298 O CYS A 25 -2.070 2.225 -5.555 1.00 0.00 O ATOM 299 CB CYS A 25 -2.679 2.437 -2.699 1.00 0.00 C ATOM 300 SG CYS A 25 -2.423 0.675 -2.287 1.00 0.00 S ATOM 0 H CYS A 25 -2.736 4.755 -3.638 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.621 3.018 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.900 2.984 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.555 2.524 -3.341 1.00 0.00 H new ATOM 305 N GLN A 26 0.071 2.102 -4.934 1.00 0.00 N ATOM 306 CA GLN A 26 0.465 1.457 -6.147 1.00 0.00 C ATOM 307 C GLN A 26 0.833 0.015 -5.865 1.00 0.00 C ATOM 308 O GLN A 26 1.678 -0.272 -5.015 1.00 0.00 O ATOM 309 CB GLN A 26 1.610 2.207 -6.831 1.00 0.00 C ATOM 310 CG GLN A 26 1.286 3.667 -7.138 1.00 0.00 C ATOM 311 CD GLN A 26 2.346 4.342 -7.978 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.001 3.705 -8.798 1.00 0.00 O ATOM 313 NE2 GLN A 26 2.544 5.614 -7.778 1.00 0.00 N ATOM 0 H GLN A 26 0.833 2.286 -4.281 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.377 1.469 -6.839 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.493 2.166 -6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.864 1.697 -7.760 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.330 3.720 -7.658 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.170 4.213 -6.202 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.983 6.115 -7.089 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.260 6.109 -8.310 1.00 0.00 H new ATOM 322 N VAL A 27 0.182 -0.879 -6.551 1.00 0.00 N ATOM 323 CA VAL A 27 0.385 -2.299 -6.366 1.00 0.00 C ATOM 324 C VAL A 27 1.633 -2.730 -7.123 1.00 0.00 C ATOM 325 O VAL A 27 1.666 -2.686 -8.359 1.00 0.00 O ATOM 326 CB VAL A 27 -0.844 -3.112 -6.867 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.660 -4.606 -6.630 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.124 -2.617 -6.200 1.00 0.00 C ATOM 0 H VAL A 27 -0.512 -0.648 -7.262 1.00 0.00 H new ATOM 0 HA VAL A 27 0.509 -2.497 -5.301 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.928 -2.955 -7.942 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.537 -5.143 -6.992 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.224 -4.953 -7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.535 -4.793 -5.563 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.972 -3.198 -6.563 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.040 -2.734 -5.120 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.276 -1.565 -6.440 1.00 0.00 H new ATOM 338 N LEU A 28 2.660 -3.099 -6.391 1.00 0.00 N ATOM 339 CA LEU A 28 3.903 -3.537 -6.992 1.00 0.00 C ATOM 340 C LEU A 28 3.849 -5.039 -7.160 1.00 0.00 C ATOM 341 O LEU A 28 3.736 -5.562 -8.271 1.00 0.00 O ATOM 342 CB LEU A 28 5.106 -3.145 -6.111 1.00 0.00 C ATOM 343 CG LEU A 28 5.297 -1.649 -5.829 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.509 -1.428 -4.940 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.442 -0.864 -7.122 1.00 0.00 C ATOM 0 H LEU A 28 2.660 -3.105 -5.371 1.00 0.00 H new ATOM 0 HA LEU A 28 4.029 -3.054 -7.961 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.011 -3.661 -5.156 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.012 -3.520 -6.587 1.00 0.00 H new ATOM 0 HG LEU A 28 4.409 -1.288 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.631 -0.362 -4.749 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.367 -1.952 -3.995 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.400 -1.812 -5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.576 0.193 -6.893 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.309 -1.228 -7.674 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.545 -0.993 -7.728 1.00 0.00 H new ATOM 357 N ASN A 29 3.903 -5.718 -6.054 1.00 0.00 N ATOM 358 CA ASN A 29 3.782 -7.148 -6.021 1.00 0.00 C ATOM 359 C ASN A 29 2.321 -7.432 -5.749 1.00 0.00 C ATOM 360 O ASN A 29 1.621 -6.536 -5.299 1.00 0.00 O ATOM 361 CB ASN A 29 4.637 -7.759 -4.890 1.00 0.00 C ATOM 362 CG ASN A 29 6.106 -7.371 -4.920 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.669 -7.073 -5.964 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.736 -7.404 -3.780 1.00 0.00 N ATOM 0 H ASN A 29 4.034 -5.291 -5.137 1.00 0.00 H new ATOM 0 HA ASN A 29 4.127 -7.583 -6.959 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.215 -7.457 -3.931 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.562 -8.845 -4.943 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.730 -7.177 -3.740 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.236 -7.657 -2.928 1.00 0.00 H new ATOM 371 N PRO A 30 1.818 -8.655 -5.972 1.00 0.00 N ATOM 372 CA PRO A 30 0.412 -8.973 -5.682 1.00 0.00 C ATOM 373 C PRO A 30 0.089 -8.822 -4.185 1.00 0.00 C ATOM 374 O PRO A 30 -1.051 -8.554 -3.796 1.00 0.00 O ATOM 375 CB PRO A 30 0.277 -10.445 -6.105 1.00 0.00 C ATOM 376 CG PRO A 30 1.417 -10.684 -7.035 1.00 0.00 C ATOM 377 CD PRO A 30 2.533 -9.808 -6.549 1.00 0.00 C ATOM 0 HA PRO A 30 -0.273 -8.304 -6.203 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.325 -11.110 -5.242 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.679 -10.629 -6.596 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.713 -11.733 -7.029 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.143 -10.436 -8.060 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.150 -10.314 -5.806 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.194 -9.508 -7.362 1.00 0.00 H new ATOM 385 N TYR A 31 1.097 -8.980 -3.347 1.00 0.00 N ATOM 386 CA TYR A 31 0.877 -8.899 -1.922 1.00 0.00 C ATOM 387 C TYR A 31 1.473 -7.615 -1.345 1.00 0.00 C ATOM 388 O TYR A 31 1.035 -7.133 -0.294 1.00 0.00 O ATOM 389 CB TYR A 31 1.507 -10.109 -1.231 1.00 0.00 C ATOM 390 CG TYR A 31 1.106 -11.449 -1.826 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.018 -12.158 -1.347 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.835 -12.002 -2.867 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.329 -13.377 -1.892 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.496 -13.209 -3.416 1.00 0.00 C ATOM 395 CZ TYR A 31 0.419 -13.896 -2.928 1.00 0.00 C ATOM 396 OH TYR A 31 0.095 -15.114 -3.473 1.00 0.00 O ATOM 0 H TYR A 31 2.061 -9.162 -3.626 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.198 -8.891 -1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.592 -10.015 -1.277 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.230 -10.095 -0.177 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.567 -11.751 -0.536 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.690 -11.468 -3.254 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.180 -13.921 -1.510 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.076 -13.617 -4.231 1.00 0.00 H new ATOM 0 HH TYR A 31 0.724 -15.328 -4.193 1.00 0.00 H new ATOM 406 N TYR A 32 2.472 -7.068 -2.004 1.00 0.00 N ATOM 407 CA TYR A 32 3.061 -5.830 -1.558 1.00 0.00 C ATOM 408 C TYR A 32 2.650 -4.655 -2.439 1.00 0.00 C ATOM 409 O TYR A 32 3.053 -4.563 -3.602 1.00 0.00 O ATOM 410 CB TYR A 32 4.591 -5.932 -1.448 1.00 0.00 C ATOM 411 CG TYR A 32 5.239 -4.691 -0.880 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.864 -3.765 -1.702 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.197 -4.438 0.479 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.424 -2.622 -1.178 1.00 0.00 C ATOM 415 CE2 TYR A 32 5.760 -3.302 1.009 1.00 0.00 C ATOM 416 CZ TYR A 32 6.369 -2.398 0.179 1.00 0.00 C ATOM 417 OH TYR A 32 6.910 -1.253 0.705 1.00 0.00 O ATOM 0 H TYR A 32 2.890 -7.462 -2.847 1.00 0.00 H new ATOM 0 HA TYR A 32 2.672 -5.640 -0.558 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.846 -6.785 -0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.006 -6.129 -2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.912 -3.943 -2.766 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.713 -5.146 1.136 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.904 -1.905 -1.828 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.723 -3.123 2.073 1.00 0.00 H new ATOM 0 HH TYR A 32 6.786 -1.249 1.677 1.00 0.00 H new ATOM 427 N SER A 33 1.920 -3.759 -1.877 1.00 0.00 N ATOM 428 CA SER A 33 1.527 -2.552 -2.546 1.00 0.00 C ATOM 429 C SER A 33 2.159 -1.411 -1.777 1.00 0.00 C ATOM 430 O SER A 33 2.241 -1.489 -0.551 1.00 0.00 O ATOM 431 CB SER A 33 0.008 -2.448 -2.538 1.00 0.00 C ATOM 432 OG SER A 33 -0.574 -3.603 -3.108 1.00 0.00 O ATOM 0 H SER A 33 1.568 -3.837 -0.923 1.00 0.00 H new ATOM 0 HA SER A 33 1.852 -2.531 -3.586 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.348 -2.322 -1.515 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.304 -1.565 -3.095 1.00 0.00 H new ATOM 0 HG SER A 33 -1.494 -3.699 -2.785 1.00 0.00 H new ATOM 438 N GLN A 34 2.595 -0.382 -2.447 1.00 0.00 N ATOM 439 CA GLN A 34 3.335 0.670 -1.792 1.00 0.00 C ATOM 440 C GLN A 34 2.757 2.043 -2.119 1.00 0.00 C ATOM 441 O GLN A 34 2.320 2.290 -3.248 1.00 0.00 O ATOM 442 CB GLN A 34 4.807 0.583 -2.213 1.00 0.00 C ATOM 443 CG GLN A 34 5.735 1.538 -1.489 1.00 0.00 C ATOM 444 CD GLN A 34 7.189 1.353 -1.876 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.693 1.985 -2.798 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.871 0.496 -1.178 1.00 0.00 N ATOM 0 H GLN A 34 2.453 -0.245 -3.448 1.00 0.00 H new ATOM 0 HA GLN A 34 3.257 0.539 -0.713 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.157 -0.436 -2.048 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.876 0.774 -3.284 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.434 2.563 -1.705 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.629 1.395 -0.414 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.422 -0.014 -0.417 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.855 0.333 -1.391 1.00 0.00 H new ATOM 455 N CYS A 35 2.710 2.907 -1.121 1.00 0.00 N ATOM 456 CA CYS A 35 2.267 4.274 -1.324 1.00 0.00 C ATOM 457 C CYS A 35 3.349 5.074 -2.027 1.00 0.00 C ATOM 458 O CYS A 35 4.446 5.311 -1.464 1.00 0.00 O ATOM 459 CB CYS A 35 1.893 4.951 -0.005 1.00 0.00 C ATOM 460 SG CYS A 35 0.528 4.156 0.884 1.00 0.00 S ATOM 0 H CYS A 35 2.974 2.686 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 35 1.373 4.242 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.770 4.969 0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.624 5.988 -0.206 1.00 0.00 H new ATOM 465 N LEU A 36 3.057 5.453 -3.241 1.00 0.00 N ATOM 466 CA LEU A 36 3.928 6.214 -4.081 1.00 0.00 C ATOM 467 C LEU A 36 3.146 7.381 -4.632 1.00 0.00 C ATOM 468 O LEU A 36 3.494 8.526 -4.325 1.00 0.00 O ATOM 469 CB LEU A 36 4.486 5.350 -5.216 1.00 0.00 C ATOM 470 CG LEU A 36 5.386 4.182 -4.806 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.692 3.310 -6.008 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.682 4.702 -4.201 1.00 0.00 C ATOM 473 OXT LEU A 36 2.093 7.153 -5.280 1.00 0.00 O ATOM 0 H LEU A 36 2.167 5.228 -3.686 1.00 0.00 H new ATOM 0 HA LEU A 36 4.779 6.574 -3.503 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.646 4.950 -5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.050 5.995 -5.890 1.00 0.00 H new ATOM 0 HG LEU A 36 4.862 3.585 -4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.333 2.483 -5.704 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.762 2.917 -6.418 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.201 3.903 -6.768 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.313 3.861 -3.914 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.206 5.315 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.457 5.304 -3.321 1.00 0.00 H new