USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 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 120:sc= 0.872 USER MOD Set 1.2: A 34 GLN : amide:sc= -2.09! C(o=-1.2!,f=-4.8!) USER MOD Set 2.1: A 24 THR OG1 : rot 7:sc= 1.09 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.952 K(o=0.14,f=-0.48) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.294 K(o=0.29,f=-5!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.0514 F(o=-0.62,f=-0.051) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0124 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00852 USER MOD Single : A 23 THR OG1 : rot -53:sc= 0.173 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 147:sc= 0.929 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.253 5.378 6.027 1.00 0.00 N ATOM 18 CA GLN A 2 -0.056 4.770 5.492 1.00 0.00 C ATOM 19 C GLN A 2 0.692 5.823 4.684 1.00 0.00 C ATOM 20 O GLN A 2 0.075 6.633 4.000 1.00 0.00 O ATOM 21 CB GLN A 2 -0.364 3.522 4.647 1.00 0.00 C ATOM 22 CG GLN A 2 0.892 2.780 4.210 1.00 0.00 C ATOM 23 CD GLN A 2 1.711 2.315 5.393 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.550 3.058 5.906 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.528 1.095 5.803 1.00 0.00 N ATOM 0 HA GLN A 2 0.568 4.421 6.315 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.998 2.847 5.222 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.931 3.817 3.764 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.613 1.920 3.601 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.499 3.432 3.582 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.825 0.507 5.356 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.088 0.726 6.572 1.00 0.00 H new ATOM 34 N SER A 3 1.981 5.831 4.780 1.00 0.00 N ATOM 35 CA SER A 3 2.756 6.880 4.176 1.00 0.00 C ATOM 36 C SER A 3 3.713 6.323 3.149 1.00 0.00 C ATOM 37 O SER A 3 3.737 5.104 2.919 1.00 0.00 O ATOM 38 CB SER A 3 3.474 7.641 5.280 1.00 0.00 C ATOM 39 OG SER A 3 2.496 7.969 6.287 1.00 0.00 O ATOM 0 H SER A 3 2.527 5.123 5.271 1.00 0.00 H new ATOM 0 HA SER A 3 2.104 7.569 3.639 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.274 7.035 5.705 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.935 8.546 4.884 1.00 0.00 H new ATOM 0 HG SER A 3 2.929 8.460 7.016 1.00 0.00 H new ATOM 44 N HIS A 4 4.475 7.208 2.525 1.00 0.00 N ATOM 45 CA HIS A 4 5.423 6.861 1.476 1.00 0.00 C ATOM 46 C HIS A 4 6.342 5.704 1.897 1.00 0.00 C ATOM 47 O HIS A 4 6.832 5.663 3.031 1.00 0.00 O ATOM 48 CB HIS A 4 6.245 8.091 1.090 1.00 0.00 C ATOM 49 CG HIS A 4 7.158 7.894 -0.086 1.00 0.00 C ATOM 50 ND1 HIS A 4 6.890 7.845 -1.404 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 8.520 7.739 0.029 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 8.078 7.658 -2.054 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 9.047 7.599 -1.165 1.00 0.00 N flip ATOM 0 H HIS A 4 4.452 8.206 2.737 1.00 0.00 H new ATOM 0 HA HIS A 4 4.857 6.522 0.609 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.563 8.912 0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.843 8.396 1.949 1.00 0.00 H new ATOM 0 HD2 HIS A 4 9.071 7.733 0.958 1.00 0.00 H new ATOM 0 HE1 HIS A 4 8.202 7.573 -3.124 1.00 0.00 H new ATOM 0 HE2 HIS A 4 10.038 7.467 -1.369 1.00 0.00 H new ATOM 62 N ALA A 5 6.493 4.742 0.979 1.00 0.00 N ATOM 63 CA ALA A 5 7.326 3.542 1.137 1.00 0.00 C ATOM 64 C ALA A 5 6.668 2.499 2.046 1.00 0.00 C ATOM 65 O ALA A 5 7.203 1.411 2.251 1.00 0.00 O ATOM 66 CB ALA A 5 8.761 3.863 1.569 1.00 0.00 C ATOM 0 H ALA A 5 6.023 4.778 0.075 1.00 0.00 H new ATOM 0 HA ALA A 5 7.404 3.096 0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.327 2.937 1.669 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.233 4.498 0.819 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.745 4.383 2.527 1.00 0.00 H new ATOM 72 N GLY A 6 5.498 2.823 2.549 1.00 0.00 N ATOM 73 CA GLY A 6 4.778 1.913 3.381 1.00 0.00 C ATOM 74 C GLY A 6 3.863 1.044 2.568 1.00 0.00 C ATOM 75 O GLY A 6 3.438 1.443 1.471 1.00 0.00 O ATOM 0 H GLY A 6 5.031 3.716 2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.480 1.289 3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.197 2.470 4.116 1.00 0.00 H new ATOM 79 N GLN A 7 3.575 -0.136 3.070 1.00 0.00 N ATOM 80 CA GLN A 7 2.678 -1.051 2.396 1.00 0.00 C ATOM 81 C GLN A 7 1.251 -0.585 2.568 1.00 0.00 C ATOM 82 O GLN A 7 0.735 -0.555 3.675 1.00 0.00 O ATOM 83 CB GLN A 7 2.835 -2.478 2.919 1.00 0.00 C ATOM 84 CG GLN A 7 1.931 -3.495 2.217 1.00 0.00 C ATOM 85 CD GLN A 7 2.175 -4.913 2.686 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.276 -5.261 3.114 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.179 -5.746 2.584 1.00 0.00 N ATOM 0 H GLN A 7 3.952 -0.488 3.950 1.00 0.00 H new ATOM 0 HA GLN A 7 2.933 -1.058 1.336 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.874 -2.786 2.801 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.619 -2.490 3.987 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.888 -3.232 2.395 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.095 -3.439 1.141 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.280 -5.424 2.225 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.298 -6.720 2.863 1.00 0.00 H new ATOM 96 N CYS A 8 0.634 -0.218 1.489 1.00 0.00 N ATOM 97 CA CYS A 8 -0.713 0.297 1.535 1.00 0.00 C ATOM 98 C CYS A 8 -1.756 -0.789 1.482 1.00 0.00 C ATOM 99 O CYS A 8 -2.628 -0.822 2.298 1.00 0.00 O ATOM 100 CB CYS A 8 -0.936 1.309 0.427 1.00 0.00 C ATOM 101 SG CYS A 8 -0.463 0.710 -1.231 1.00 0.00 S ATOM 0 H CYS A 8 1.039 -0.263 0.554 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.827 0.793 2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.989 1.592 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.367 2.211 0.652 1.00 0.00 H new ATOM 106 N GLY A 9 -1.650 -1.706 0.564 1.00 0.00 N ATOM 107 CA GLY A 9 -2.716 -2.648 0.446 1.00 0.00 C ATOM 108 C GLY A 9 -2.479 -3.685 -0.582 1.00 0.00 C ATOM 109 O GLY A 9 -2.652 -3.452 -1.768 1.00 0.00 O ATOM 0 H GLY A 9 -0.872 -1.818 -0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.870 -3.133 1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.636 -2.115 0.207 1.00 0.00 H new ATOM 113 N GLY A 10 -2.027 -4.799 -0.142 1.00 0.00 N ATOM 114 CA GLY A 10 -1.871 -5.919 -1.001 1.00 0.00 C ATOM 115 C GLY A 10 -2.843 -6.959 -0.565 1.00 0.00 C ATOM 116 O GLY A 10 -3.556 -6.734 0.424 1.00 0.00 O ATOM 0 H GLY A 10 -1.753 -4.964 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.053 -5.635 -2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.852 -6.302 -0.950 1.00 0.00 H new ATOM 120 N ILE A 11 -2.891 -8.076 -1.251 1.00 0.00 N ATOM 121 CA ILE A 11 -3.793 -9.154 -0.874 1.00 0.00 C ATOM 122 C ILE A 11 -3.440 -9.661 0.534 1.00 0.00 C ATOM 123 O ILE A 11 -2.331 -10.172 0.760 1.00 0.00 O ATOM 124 CB ILE A 11 -3.729 -10.332 -1.890 1.00 0.00 C ATOM 125 CG1 ILE A 11 -4.049 -9.832 -3.311 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.699 -11.445 -1.485 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.899 -10.890 -4.391 1.00 0.00 C ATOM 0 H ILE A 11 -2.319 -8.268 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.809 -8.760 -0.879 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.717 -10.738 -1.884 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.071 -9.452 -3.329 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.393 -8.994 -3.546 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.640 -12.260 -2.207 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.433 -11.817 -0.496 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.715 -11.052 -1.464 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.143 -10.457 -5.361 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.872 -11.254 -4.404 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.575 -11.720 -4.184 1.00 0.00 H new ATOM 139 N GLY A 12 -4.338 -9.438 1.470 1.00 0.00 N ATOM 140 CA GLY A 12 -4.151 -9.897 2.820 1.00 0.00 C ATOM 141 C GLY A 12 -3.561 -8.839 3.733 1.00 0.00 C ATOM 142 O GLY A 12 -2.830 -9.163 4.671 1.00 0.00 O ATOM 0 H GLY A 12 -5.212 -8.936 1.313 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.110 -10.222 3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.496 -10.769 2.814 1.00 0.00 H new ATOM 146 N TYR A 13 -3.837 -7.586 3.456 1.00 0.00 N ATOM 147 CA TYR A 13 -3.368 -6.505 4.302 1.00 0.00 C ATOM 148 C TYR A 13 -4.568 -5.819 4.960 1.00 0.00 C ATOM 149 O TYR A 13 -5.374 -5.186 4.281 1.00 0.00 O ATOM 150 CB TYR A 13 -2.523 -5.508 3.488 1.00 0.00 C ATOM 151 CG TYR A 13 -1.888 -4.407 4.312 1.00 0.00 C ATOM 152 CD1 TYR A 13 -2.410 -3.129 4.322 1.00 0.00 C ATOM 153 CD2 TYR A 13 -0.767 -4.657 5.083 1.00 0.00 C ATOM 154 CE1 TYR A 13 -1.832 -2.128 5.076 1.00 0.00 C ATOM 155 CE2 TYR A 13 -0.184 -3.664 5.839 1.00 0.00 C ATOM 156 CZ TYR A 13 -0.723 -2.399 5.833 1.00 0.00 C ATOM 157 OH TYR A 13 -0.151 -1.400 6.600 1.00 0.00 O ATOM 0 H TYR A 13 -4.385 -7.286 2.650 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.726 -6.908 5.086 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.737 -6.056 2.969 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.154 -5.055 2.723 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.286 -2.909 3.730 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.341 -5.649 5.092 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.253 -1.133 5.069 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.692 -3.878 6.433 1.00 0.00 H new ATOM 0 HH TYR A 13 0.627 -1.758 7.077 1.00 0.00 H new ATOM 167 N SER A 14 -4.691 -5.961 6.264 1.00 0.00 N ATOM 168 CA SER A 14 -5.830 -5.431 7.006 1.00 0.00 C ATOM 169 C SER A 14 -5.541 -4.056 7.628 1.00 0.00 C ATOM 170 O SER A 14 -6.426 -3.438 8.244 1.00 0.00 O ATOM 171 CB SER A 14 -6.227 -6.434 8.089 1.00 0.00 C ATOM 172 OG SER A 14 -5.089 -6.824 8.873 1.00 0.00 O ATOM 0 H SER A 14 -4.007 -6.446 6.845 1.00 0.00 H new ATOM 0 HA SER A 14 -6.652 -5.287 6.305 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.985 -5.994 8.737 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.674 -7.315 7.628 1.00 0.00 H new ATOM 0 HG SER A 14 -5.369 -7.464 9.560 1.00 0.00 H new ATOM 178 N GLY A 15 -4.311 -3.597 7.487 1.00 0.00 N ATOM 179 CA GLY A 15 -3.917 -2.312 8.045 1.00 0.00 C ATOM 180 C GLY A 15 -4.425 -1.125 7.220 1.00 0.00 C ATOM 181 O GLY A 15 -5.354 -1.282 6.415 1.00 0.00 O ATOM 0 H GLY A 15 -3.568 -4.091 6.993 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.298 -2.231 9.063 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.830 -2.266 8.107 1.00 0.00 H new ATOM 185 N PRO A 16 -3.846 0.081 7.408 1.00 0.00 N ATOM 186 CA PRO A 16 -4.222 1.281 6.645 1.00 0.00 C ATOM 187 C PRO A 16 -3.956 1.092 5.157 1.00 0.00 C ATOM 188 O PRO A 16 -2.808 0.983 4.733 1.00 0.00 O ATOM 189 CB PRO A 16 -3.315 2.384 7.215 1.00 0.00 C ATOM 190 CG PRO A 16 -2.201 1.656 7.884 1.00 0.00 C ATOM 191 CD PRO A 16 -2.788 0.374 8.387 1.00 0.00 C ATOM 0 HA PRO A 16 -5.283 1.513 6.736 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.943 3.037 6.425 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.855 3.014 7.921 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.386 1.464 7.186 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.788 2.244 8.704 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.044 -0.422 8.426 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.190 0.483 9.394 1.00 0.00 H new ATOM 199 N THR A 17 -5.014 1.035 4.391 1.00 0.00 N ATOM 200 CA THR A 17 -4.920 0.785 2.983 1.00 0.00 C ATOM 201 C THR A 17 -4.862 2.068 2.168 1.00 0.00 C ATOM 202 O THR A 17 -4.501 2.055 0.977 1.00 0.00 O ATOM 203 CB THR A 17 -6.068 -0.129 2.514 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.324 0.338 3.065 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.823 -1.570 2.941 1.00 0.00 C ATOM 0 H THR A 17 -5.967 1.162 4.731 1.00 0.00 H new ATOM 0 HA THR A 17 -3.977 0.267 2.809 1.00 0.00 H new ATOM 0 HB THR A 17 -6.112 -0.094 1.425 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.051 -0.245 2.762 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.647 -2.196 2.598 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.890 -1.926 2.503 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.756 -1.621 4.028 1.00 0.00 H new ATOM 213 N VAL A 18 -5.209 3.169 2.799 1.00 0.00 N ATOM 214 CA VAL A 18 -5.167 4.441 2.140 1.00 0.00 C ATOM 215 C VAL A 18 -3.840 5.133 2.457 1.00 0.00 C ATOM 216 O VAL A 18 -3.326 5.062 3.600 1.00 0.00 O ATOM 217 CB VAL A 18 -6.392 5.348 2.519 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.361 5.796 3.975 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.516 6.543 1.576 1.00 0.00 C ATOM 0 H VAL A 18 -5.523 3.201 3.769 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.236 4.273 1.065 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.282 4.730 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.230 6.420 4.182 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.379 4.921 4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.452 6.368 4.160 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.374 7.149 1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.610 7.146 1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.653 6.188 0.555 1.00 0.00 H new ATOM 229 N CYS A 19 -3.279 5.745 1.469 1.00 0.00 N ATOM 230 CA CYS A 19 -2.034 6.438 1.600 1.00 0.00 C ATOM 231 C CYS A 19 -2.285 7.887 1.949 1.00 0.00 C ATOM 232 O CYS A 19 -3.388 8.415 1.713 1.00 0.00 O ATOM 233 CB CYS A 19 -1.238 6.343 0.299 1.00 0.00 C ATOM 234 SG CYS A 19 -0.865 4.641 -0.208 1.00 0.00 S ATOM 0 H CYS A 19 -3.676 5.781 0.530 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.455 5.975 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.799 6.834 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.303 6.891 0.415 1.00 0.00 H new ATOM 239 N ALA A 20 -1.299 8.504 2.571 1.00 0.00 N ATOM 240 CA ALA A 20 -1.336 9.906 2.888 1.00 0.00 C ATOM 241 C ALA A 20 -1.499 10.693 1.608 1.00 0.00 C ATOM 242 O ALA A 20 -0.874 10.352 0.580 1.00 0.00 O ATOM 243 CB ALA A 20 -0.062 10.311 3.609 1.00 0.00 C ATOM 0 H ALA A 20 -0.444 8.035 2.871 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.178 10.115 3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.100 11.375 3.845 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.032 9.738 4.531 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.797 10.112 2.969 1.00 0.00 H new ATOM 249 N SER A 21 -2.337 11.700 1.653 1.00 0.00 N ATOM 250 CA SER A 21 -2.647 12.511 0.506 1.00 0.00 C ATOM 251 C SER A 21 -1.379 13.022 -0.191 1.00 0.00 C ATOM 252 O SER A 21 -0.490 13.610 0.437 1.00 0.00 O ATOM 253 CB SER A 21 -3.590 13.636 0.927 1.00 0.00 C ATOM 254 OG SER A 21 -3.150 14.237 2.146 1.00 0.00 O ATOM 0 H SER A 21 -2.829 11.981 2.501 1.00 0.00 H new ATOM 0 HA SER A 21 -3.158 11.902 -0.239 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.638 14.390 0.141 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.599 13.243 1.053 1.00 0.00 H new ATOM 0 HG SER A 21 -3.766 14.956 2.397 1.00 0.00 H new ATOM 260 N GLY A 22 -1.284 12.738 -1.467 1.00 0.00 N ATOM 261 CA GLY A 22 -0.119 13.086 -2.228 1.00 0.00 C ATOM 262 C GLY A 22 0.644 11.851 -2.658 1.00 0.00 C ATOM 263 O GLY A 22 1.400 11.884 -3.631 1.00 0.00 O ATOM 0 H GLY A 22 -2.011 12.261 -2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.414 13.659 -3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.529 13.728 -1.632 1.00 0.00 H new ATOM 267 N THR A 23 0.431 10.751 -1.970 1.00 0.00 N ATOM 268 CA THR A 23 1.056 9.507 -2.349 1.00 0.00 C ATOM 269 C THR A 23 -0.007 8.557 -2.872 1.00 0.00 C ATOM 270 O THR A 23 -1.170 8.638 -2.467 1.00 0.00 O ATOM 271 CB THR A 23 1.872 8.856 -1.187 1.00 0.00 C ATOM 272 OG1 THR A 23 1.039 8.598 -0.050 1.00 0.00 O ATOM 273 CG2 THR A 23 3.026 9.752 -0.764 1.00 0.00 C ATOM 0 H THR A 23 -0.169 10.694 -1.147 1.00 0.00 H new ATOM 0 HA THR A 23 1.781 9.721 -3.135 1.00 0.00 H new ATOM 0 HB THR A 23 2.267 7.912 -1.562 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.573 9.421 0.208 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.578 9.276 0.046 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.692 9.912 -1.612 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.636 10.711 -0.423 1.00 0.00 H new ATOM 281 N THR A 24 0.363 7.707 -3.779 1.00 0.00 N ATOM 282 CA THR A 24 -0.566 6.791 -4.369 1.00 0.00 C ATOM 283 C THR A 24 -0.249 5.365 -3.954 1.00 0.00 C ATOM 284 O THR A 24 0.920 5.003 -3.815 1.00 0.00 O ATOM 285 CB THR A 24 -0.566 6.920 -5.918 1.00 0.00 C ATOM 286 OG1 THR A 24 0.793 6.881 -6.440 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.236 8.216 -6.355 1.00 0.00 C ATOM 0 H THR A 24 1.317 7.628 -4.132 1.00 0.00 H new ATOM 0 HA THR A 24 -1.563 7.042 -4.007 1.00 0.00 H new ATOM 0 HB THR A 24 -1.128 6.076 -6.318 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.416 6.669 -5.714 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.224 8.283 -7.443 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.267 8.229 -6.002 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.697 9.064 -5.933 1.00 0.00 H new ATOM 295 N CYS A 25 -1.268 4.579 -3.734 1.00 0.00 N ATOM 296 CA CYS A 25 -1.087 3.189 -3.398 1.00 0.00 C ATOM 297 C CYS A 25 -0.784 2.432 -4.663 1.00 0.00 C ATOM 298 O CYS A 25 -1.681 2.147 -5.468 1.00 0.00 O ATOM 299 CB CYS A 25 -2.329 2.605 -2.709 1.00 0.00 C ATOM 300 SG CYS A 25 -2.186 0.828 -2.288 1.00 0.00 S ATOM 0 H CYS A 25 -2.242 4.879 -3.782 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.260 3.098 -2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.524 3.169 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.192 2.745 -3.360 1.00 0.00 H new ATOM 305 N GLN A 26 0.466 2.172 -4.886 1.00 0.00 N ATOM 306 CA GLN A 26 0.863 1.502 -6.067 1.00 0.00 C ATOM 307 C GLN A 26 1.017 0.040 -5.815 1.00 0.00 C ATOM 308 O GLN A 26 1.811 -0.381 -4.962 1.00 0.00 O ATOM 309 CB GLN A 26 2.132 2.097 -6.648 1.00 0.00 C ATOM 310 CG GLN A 26 1.978 3.546 -7.059 1.00 0.00 C ATOM 311 CD GLN A 26 3.191 4.086 -7.768 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.918 3.351 -8.453 1.00 0.00 O ATOM 313 NE2 GLN A 26 3.421 5.364 -7.633 1.00 0.00 N ATOM 0 H GLN A 26 1.229 2.419 -4.255 1.00 0.00 H new ATOM 0 HA GLN A 26 0.076 1.639 -6.809 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.932 2.018 -5.912 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.437 1.511 -7.515 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.109 3.643 -7.710 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.782 4.151 -6.174 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.800 5.936 -7.061 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.222 5.790 -8.100 1.00 0.00 H new ATOM 322 N VAL A 27 0.240 -0.728 -6.518 1.00 0.00 N ATOM 323 CA VAL A 27 0.302 -2.157 -6.443 1.00 0.00 C ATOM 324 C VAL A 27 1.536 -2.600 -7.204 1.00 0.00 C ATOM 325 O VAL A 27 1.575 -2.554 -8.455 1.00 0.00 O ATOM 326 CB VAL A 27 -0.967 -2.817 -7.056 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.929 -4.338 -6.896 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.231 -2.241 -6.425 1.00 0.00 C ATOM 0 H VAL A 27 -0.463 -0.376 -7.168 1.00 0.00 H new ATOM 0 HA VAL A 27 0.351 -2.467 -5.399 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.981 -2.592 -8.122 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.828 -4.772 -7.333 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.050 -4.735 -7.404 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.882 -4.591 -5.837 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.107 -2.715 -6.867 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.220 -2.429 -5.351 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.271 -1.167 -6.605 1.00 0.00 H new ATOM 338 N LEU A 28 2.562 -2.929 -6.474 1.00 0.00 N ATOM 339 CA LEU A 28 3.789 -3.350 -7.071 1.00 0.00 C ATOM 340 C LEU A 28 3.673 -4.833 -7.345 1.00 0.00 C ATOM 341 O LEU A 28 3.462 -5.267 -8.484 1.00 0.00 O ATOM 342 CB LEU A 28 4.996 -3.048 -6.137 1.00 0.00 C ATOM 343 CG LEU A 28 5.154 -1.598 -5.638 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.416 -1.460 -4.802 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.163 -0.600 -6.787 1.00 0.00 C ATOM 0 H LEU A 28 2.569 -2.912 -5.454 1.00 0.00 H new ATOM 0 HA LEU A 28 3.966 -2.806 -7.998 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.920 -3.699 -5.266 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.909 -3.325 -6.664 1.00 0.00 H new ATOM 0 HG LEU A 28 4.289 -1.369 -5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.513 -0.431 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.357 -2.127 -3.942 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.284 -1.724 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.276 0.409 -6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.994 -0.823 -7.456 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.225 -0.671 -7.338 1.00 0.00 H new ATOM 357 N ASN A 29 3.763 -5.591 -6.306 1.00 0.00 N ATOM 358 CA ASN A 29 3.613 -7.013 -6.366 1.00 0.00 C ATOM 359 C ASN A 29 2.156 -7.328 -6.018 1.00 0.00 C ATOM 360 O ASN A 29 1.460 -6.442 -5.531 1.00 0.00 O ATOM 361 CB ASN A 29 4.583 -7.681 -5.389 1.00 0.00 C ATOM 362 CG ASN A 29 6.040 -7.349 -5.655 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.443 -7.108 -6.796 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.839 -7.332 -4.614 1.00 0.00 N ATOM 0 H ASN A 29 3.947 -5.236 -5.368 1.00 0.00 H new ATOM 0 HA ASN A 29 3.846 -7.397 -7.359 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.329 -7.377 -4.374 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.450 -8.762 -5.440 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.828 -7.114 -4.734 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.471 -7.536 -3.685 1.00 0.00 H new ATOM 371 N PRO A 30 1.650 -8.558 -6.250 1.00 0.00 N ATOM 372 CA PRO A 30 0.251 -8.901 -5.922 1.00 0.00 C ATOM 373 C PRO A 30 -0.076 -8.730 -4.424 1.00 0.00 C ATOM 374 O PRO A 30 -1.181 -8.311 -4.050 1.00 0.00 O ATOM 375 CB PRO A 30 0.137 -10.379 -6.320 1.00 0.00 C ATOM 376 CG PRO A 30 1.215 -10.579 -7.325 1.00 0.00 C ATOM 377 CD PRO A 30 2.348 -9.697 -6.890 1.00 0.00 C ATOM 0 HA PRO A 30 -0.448 -8.245 -6.440 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.271 -11.033 -5.459 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.844 -10.602 -6.740 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.525 -11.623 -7.363 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.872 -10.311 -8.325 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.013 -10.207 -6.193 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.957 -9.375 -7.735 1.00 0.00 H new ATOM 385 N TYR A 31 0.870 -9.052 -3.570 1.00 0.00 N ATOM 386 CA TYR A 31 0.632 -8.947 -2.147 1.00 0.00 C ATOM 387 C TYR A 31 1.288 -7.704 -1.580 1.00 0.00 C ATOM 388 O TYR A 31 0.868 -7.198 -0.531 1.00 0.00 O ATOM 389 CB TYR A 31 1.143 -10.192 -1.406 1.00 0.00 C ATOM 390 CG TYR A 31 0.567 -11.496 -1.917 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.190 -12.200 -2.939 1.00 0.00 C ATOM 392 CD2 TYR A 31 -0.598 -12.016 -1.387 1.00 0.00 C ATOM 393 CE1 TYR A 31 0.669 -13.375 -3.416 1.00 0.00 C ATOM 394 CE2 TYR A 31 -1.129 -13.199 -1.857 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.491 -13.873 -2.878 1.00 0.00 C ATOM 396 OH TYR A 31 -1.015 -15.055 -3.358 1.00 0.00 O ATOM 0 H TYR A 31 1.799 -9.384 -3.830 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.446 -8.874 -2.000 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.229 -10.230 -1.488 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.907 -10.093 -0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.103 -11.814 -3.367 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.101 -11.487 -0.591 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.169 -13.906 -4.212 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.038 -13.595 -1.429 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.837 -15.270 -2.870 1.00 0.00 H new ATOM 406 N TYR A 32 2.316 -7.216 -2.246 1.00 0.00 N ATOM 407 CA TYR A 32 2.993 -6.029 -1.778 1.00 0.00 C ATOM 408 C TYR A 32 2.645 -4.790 -2.608 1.00 0.00 C ATOM 409 O TYR A 32 3.028 -4.677 -3.771 1.00 0.00 O ATOM 410 CB TYR A 32 4.511 -6.237 -1.722 1.00 0.00 C ATOM 411 CG TYR A 32 5.246 -5.065 -1.119 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.137 -4.795 0.235 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.050 -4.230 -1.894 1.00 0.00 C ATOM 414 CE1 TYR A 32 5.799 -3.735 0.806 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.717 -3.164 -1.324 1.00 0.00 C ATOM 416 CZ TYR A 32 6.584 -2.925 0.029 1.00 0.00 C ATOM 417 OH TYR A 32 7.253 -1.874 0.612 1.00 0.00 O ATOM 0 H TYR A 32 2.695 -7.619 -3.103 1.00 0.00 H new ATOM 0 HA TYR A 32 2.634 -5.848 -0.765 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.728 -7.133 -1.140 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.885 -6.413 -2.730 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.520 -5.430 0.854 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.152 -4.419 -2.952 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.701 -3.541 1.864 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.338 -2.522 -1.932 1.00 0.00 H new ATOM 0 HH TYR A 32 8.217 -1.986 0.479 1.00 0.00 H new ATOM 427 N SER A 33 1.990 -3.860 -1.986 1.00 0.00 N ATOM 428 CA SER A 33 1.662 -2.599 -2.602 1.00 0.00 C ATOM 429 C SER A 33 2.278 -1.508 -1.744 1.00 0.00 C ATOM 430 O SER A 33 2.342 -1.668 -0.525 1.00 0.00 O ATOM 431 CB SER A 33 0.154 -2.445 -2.674 1.00 0.00 C ATOM 432 OG SER A 33 -0.428 -3.543 -3.353 1.00 0.00 O ATOM 0 H SER A 33 1.661 -3.950 -1.025 1.00 0.00 H new ATOM 0 HA SER A 33 2.050 -2.540 -3.619 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.258 -2.373 -1.667 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.098 -1.518 -3.188 1.00 0.00 H new ATOM 0 HG SER A 33 -1.309 -3.735 -2.970 1.00 0.00 H new ATOM 438 N GLN A 34 2.715 -0.429 -2.336 1.00 0.00 N ATOM 439 CA GLN A 34 3.447 0.578 -1.598 1.00 0.00 C ATOM 440 C GLN A 34 2.951 1.989 -1.936 1.00 0.00 C ATOM 441 O GLN A 34 2.587 2.268 -3.079 1.00 0.00 O ATOM 442 CB GLN A 34 4.935 0.433 -1.930 1.00 0.00 C ATOM 443 CG GLN A 34 5.850 1.355 -1.165 1.00 0.00 C ATOM 444 CD GLN A 34 7.299 1.180 -1.545 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.795 1.828 -2.440 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.984 0.320 -0.872 1.00 0.00 N ATOM 0 H GLN A 34 2.580 -0.220 -3.325 1.00 0.00 H new ATOM 0 HA GLN A 34 3.286 0.432 -0.530 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.237 -0.596 -1.737 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.073 0.611 -2.996 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.553 2.388 -1.346 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.734 1.172 -0.097 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.540 -0.212 -0.123 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.970 0.171 -1.088 1.00 0.00 H new ATOM 455 N CYS A 35 2.907 2.851 -0.935 1.00 0.00 N ATOM 456 CA CYS A 35 2.525 4.241 -1.127 1.00 0.00 C ATOM 457 C CYS A 35 3.676 5.019 -1.731 1.00 0.00 C ATOM 458 O CYS A 35 4.736 5.198 -1.099 1.00 0.00 O ATOM 459 CB CYS A 35 2.108 4.887 0.188 1.00 0.00 C ATOM 460 SG CYS A 35 0.686 4.112 0.984 1.00 0.00 S ATOM 0 H CYS A 35 3.134 2.610 0.030 1.00 0.00 H new ATOM 0 HA CYS A 35 1.673 4.262 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.953 4.860 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.879 5.937 0.006 1.00 0.00 H new ATOM 465 N LEU A 36 3.484 5.455 -2.931 1.00 0.00 N ATOM 466 CA LEU A 36 4.467 6.189 -3.663 1.00 0.00 C ATOM 467 C LEU A 36 3.837 7.433 -4.215 1.00 0.00 C ATOM 468 O LEU A 36 4.342 8.535 -3.952 1.00 0.00 O ATOM 469 CB LEU A 36 5.066 5.333 -4.777 1.00 0.00 C ATOM 470 CG LEU A 36 5.875 4.123 -4.315 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.264 3.256 -5.497 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.118 4.585 -3.568 1.00 0.00 C ATOM 473 OXT LEU A 36 2.779 7.325 -4.841 1.00 0.00 O ATOM 0 H LEU A 36 2.616 5.308 -3.446 1.00 0.00 H new ATOM 0 HA LEU A 36 5.283 6.468 -2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.256 4.983 -5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.708 5.964 -5.391 1.00 0.00 H new ATOM 0 HG LEU A 36 5.257 3.527 -3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.840 2.400 -5.146 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.364 2.906 -6.003 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.868 3.839 -6.193 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.690 3.717 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.733 5.197 -4.228 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.823 5.173 -2.699 1.00 0.00 H new