USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 135:sc= 0.963 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0.825 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.243 (180deg=-0.243) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0301 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0737 USER MOD Single : A 13 THR OG1 : rot -14:sc= 0.865 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00438 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.793 8.269 1.391 1.00 0.00 N ATOM 2 CA GLY A 1 1.726 8.961 0.700 1.00 0.00 C ATOM 3 C GLY A 1 1.805 8.800 -0.807 1.00 0.00 C ATOM 4 O GLY A 1 0.787 8.847 -1.493 1.00 0.00 O ATOM 0 H2 GLY A 1 2.692 8.411 2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.766 8.584 1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.763 10.021 0.951 1.00 0.00 H new ATOM 8 N VAL A 2 3.014 8.616 -1.326 1.00 0.00 N ATOM 9 CA VAL A 2 3.210 8.461 -2.763 1.00 0.00 C ATOM 10 C VAL A 2 2.911 7.028 -3.215 1.00 0.00 C ATOM 11 O VAL A 2 3.464 6.062 -2.681 1.00 0.00 O ATOM 12 CB VAL A 2 4.645 8.841 -3.175 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.775 8.914 -4.690 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.061 10.157 -2.535 1.00 0.00 C ATOM 0 H VAL A 2 3.871 8.571 -0.775 1.00 0.00 H new ATOM 0 HA VAL A 2 2.511 9.138 -3.254 1.00 0.00 H new ATOM 0 HB VAL A 2 5.316 8.061 -2.815 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.797 9.184 -4.955 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.532 7.944 -5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.089 9.667 -5.078 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.078 10.405 -2.840 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.383 10.948 -2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.021 10.063 -1.450 1.00 0.00 H new ATOM 24 N PRO A 3 2.019 6.870 -4.205 1.00 0.00 N ATOM 25 CA PRO A 3 1.638 5.558 -4.731 1.00 0.00 C ATOM 26 C PRO A 3 2.717 4.936 -5.620 1.00 0.00 C ATOM 27 O PRO A 3 2.567 4.858 -6.837 1.00 0.00 O ATOM 28 CB PRO A 3 0.372 5.856 -5.536 1.00 0.00 C ATOM 29 CG PRO A 3 0.525 7.272 -5.971 1.00 0.00 C ATOM 30 CD PRO A 3 1.305 7.968 -4.886 1.00 0.00 C ATOM 0 HA PRO A 3 1.491 4.829 -3.934 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.280 5.187 -6.391 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.524 5.723 -4.929 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.049 7.331 -6.925 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.448 7.742 -6.112 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.999 8.700 -5.299 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.647 8.503 -4.201 1.00 0.00 H new ATOM 38 N ILE A 4 3.804 4.502 -4.999 1.00 0.00 N ATOM 39 CA ILE A 4 4.913 3.893 -5.728 1.00 0.00 C ATOM 40 C ILE A 4 4.690 2.392 -5.901 1.00 0.00 C ATOM 41 O ILE A 4 5.134 1.796 -6.879 1.00 0.00 O ATOM 42 CB ILE A 4 6.256 4.136 -4.998 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.516 5.635 -4.860 1.00 0.00 C ATOM 44 CG2 ILE A 4 7.410 3.470 -5.736 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.748 6.075 -3.434 1.00 0.00 C ATOM 0 H ILE A 4 3.944 4.559 -3.990 1.00 0.00 H new ATOM 0 HA ILE A 4 4.956 4.362 -6.711 1.00 0.00 H new ATOM 0 HB ILE A 4 6.187 3.692 -4.005 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.385 5.902 -5.461 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.666 6.183 -5.268 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.341 3.657 -5.201 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.234 2.396 -5.793 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.482 3.880 -6.744 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.926 7.150 -3.409 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.870 5.839 -2.833 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.616 5.554 -3.029 1.00 0.00 H new ATOM 57 N CYS A 5 3.998 1.786 -4.948 1.00 0.00 N ATOM 58 CA CYS A 5 3.726 0.356 -5.007 1.00 0.00 C ATOM 59 C CYS A 5 2.447 0.089 -5.798 1.00 0.00 C ATOM 60 O CYS A 5 2.376 -0.858 -6.576 1.00 0.00 O ATOM 61 CB CYS A 5 3.605 -0.213 -3.593 1.00 0.00 C ATOM 62 SG CYS A 5 5.003 0.218 -2.501 1.00 0.00 S ATOM 0 H CYS A 5 3.616 2.258 -4.128 1.00 0.00 H new ATOM 0 HA CYS A 5 4.555 -0.137 -5.515 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.680 0.150 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.525 -1.298 -3.654 1.00 0.00 H new ATOM 67 N GLY A 6 1.445 0.942 -5.599 1.00 0.00 N ATOM 68 CA GLY A 6 0.181 0.794 -6.304 1.00 0.00 C ATOM 69 C GLY A 6 -0.568 -0.460 -5.900 1.00 0.00 C ATOM 70 O GLY A 6 -1.290 -1.052 -6.701 1.00 0.00 O ATOM 0 H GLY A 6 1.486 1.736 -4.960 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.444 1.665 -6.108 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.368 0.771 -7.378 1.00 0.00 H new ATOM 74 N GLU A 7 -0.396 -0.858 -4.650 1.00 0.00 N ATOM 75 CA GLU A 7 -1.051 -2.039 -4.122 1.00 0.00 C ATOM 76 C GLU A 7 -2.407 -1.675 -3.545 1.00 0.00 C ATOM 77 O GLU A 7 -2.611 -0.549 -3.097 1.00 0.00 O ATOM 78 CB GLU A 7 -0.199 -2.669 -3.024 1.00 0.00 C ATOM 79 CG GLU A 7 1.214 -3.005 -3.455 1.00 0.00 C ATOM 80 CD GLU A 7 2.096 -3.353 -2.278 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.328 -2.475 -1.425 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.556 -4.508 -2.200 1.00 0.00 O ATOM 0 H GLU A 7 0.199 -0.373 -3.978 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.180 -2.750 -4.938 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.156 -1.986 -2.175 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.688 -3.579 -2.677 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.191 -3.843 -4.152 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.641 -2.157 -3.990 1.00 0.00 H new ATOM 89 N THR A 8 -3.322 -2.622 -3.534 1.00 0.00 N ATOM 90 CA THR A 8 -4.631 -2.383 -2.977 1.00 0.00 C ATOM 91 C THR A 8 -4.637 -2.731 -1.494 1.00 0.00 C ATOM 92 O THR A 8 -4.209 -3.812 -1.092 1.00 0.00 O ATOM 93 CB THR A 8 -5.706 -3.197 -3.710 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.193 -4.492 -4.050 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.169 -2.478 -4.968 1.00 0.00 C ATOM 0 H THR A 8 -3.181 -3.562 -3.904 1.00 0.00 H new ATOM 0 HA THR A 8 -4.863 -1.325 -3.103 1.00 0.00 H new ATOM 0 HB THR A 8 -6.562 -3.310 -3.044 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.885 -5.006 -4.516 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.931 -3.075 -5.469 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.587 -1.508 -4.700 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.321 -2.335 -5.638 1.00 0.00 H new ATOM 103 N CYS A 9 -5.124 -1.812 -0.684 1.00 0.00 N ATOM 104 CA CYS A 9 -5.186 -2.015 0.751 1.00 0.00 C ATOM 105 C CYS A 9 -6.529 -2.627 1.127 1.00 0.00 C ATOM 106 O CYS A 9 -6.914 -2.660 2.290 1.00 0.00 O ATOM 107 CB CYS A 9 -4.958 -0.683 1.483 1.00 0.00 C ATOM 108 SG CYS A 9 -5.006 -0.786 3.304 1.00 0.00 S ATOM 0 H CYS A 9 -5.485 -0.911 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.398 -2.705 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.990 -0.281 1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.715 0.029 1.154 1.00 0.00 H new ATOM 113 N THR A 10 -7.235 -3.136 0.127 1.00 0.00 N ATOM 114 CA THR A 10 -8.526 -3.759 0.346 1.00 0.00 C ATOM 115 C THR A 10 -8.395 -4.969 1.267 1.00 0.00 C ATOM 116 O THR A 10 -9.269 -5.235 2.088 1.00 0.00 O ATOM 117 CB THR A 10 -9.166 -4.180 -0.986 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.167 -4.747 -1.845 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.816 -2.988 -1.675 1.00 0.00 C ATOM 0 H THR A 10 -6.931 -3.128 -0.847 1.00 0.00 H new ATOM 0 HA THR A 10 -9.172 -3.023 0.825 1.00 0.00 H new ATOM 0 HB THR A 10 -9.936 -4.923 -0.779 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.579 -5.016 -2.693 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.262 -3.310 -2.616 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.590 -2.572 -1.030 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.062 -2.227 -1.873 1.00 0.00 H new ATOM 127 N LEU A 11 -7.283 -5.684 1.128 1.00 0.00 N ATOM 128 CA LEU A 11 -7.011 -6.856 1.951 1.00 0.00 C ATOM 129 C LEU A 11 -6.372 -6.444 3.275 1.00 0.00 C ATOM 130 O LEU A 11 -6.181 -7.268 4.166 1.00 0.00 O ATOM 131 CB LEU A 11 -6.093 -7.828 1.206 1.00 0.00 C ATOM 132 CG LEU A 11 -6.655 -8.377 -0.108 1.00 0.00 C ATOM 133 CD1 LEU A 11 -5.639 -9.286 -0.781 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.957 -9.125 0.138 1.00 0.00 C ATOM 0 H LEU A 11 -6.552 -5.470 0.449 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.957 -7.355 2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.150 -7.324 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.867 -8.667 1.865 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.861 -7.537 -0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.054 -9.668 -1.714 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.730 -8.722 -0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.403 -10.120 -0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.341 -9.508 -0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.776 -9.956 0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.688 -8.447 0.579 1.00 0.00 H new ATOM 146 N GLY A 12 -6.049 -5.159 3.390 1.00 0.00 N ATOM 147 CA GLY A 12 -5.437 -4.639 4.599 1.00 0.00 C ATOM 148 C GLY A 12 -4.024 -5.147 4.810 1.00 0.00 C ATOM 149 O GLY A 12 -3.603 -5.369 5.945 1.00 0.00 O ATOM 0 H GLY A 12 -6.202 -4.463 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.423 -3.550 4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.049 -4.915 5.458 1.00 0.00 H new ATOM 153 N THR A 13 -3.285 -5.327 3.719 1.00 0.00 N ATOM 154 CA THR A 13 -1.910 -5.808 3.794 1.00 0.00 C ATOM 155 C THR A 13 -1.140 -5.468 2.519 1.00 0.00 C ATOM 156 O THR A 13 -1.548 -5.840 1.419 1.00 0.00 O ATOM 157 CB THR A 13 -1.854 -7.341 4.013 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.535 -7.702 5.222 1.00 0.00 O ATOM 159 CG2 THR A 13 -0.414 -7.834 4.083 1.00 0.00 C ATOM 0 H THR A 13 -3.616 -5.147 2.771 1.00 0.00 H new ATOM 0 HA THR A 13 -1.449 -5.308 4.646 1.00 0.00 H new ATOM 0 HB THR A 13 -2.347 -7.812 3.163 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.686 -6.900 5.764 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.406 -8.913 4.237 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.098 -7.597 3.150 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.098 -7.345 4.912 1.00 0.00 H new ATOM 167 N CYS A 14 -0.014 -4.785 2.680 1.00 0.00 N ATOM 168 CA CYS A 14 0.838 -4.421 1.558 1.00 0.00 C ATOM 169 C CYS A 14 1.992 -5.403 1.484 1.00 0.00 C ATOM 170 O CYS A 14 2.552 -5.788 2.512 1.00 0.00 O ATOM 171 CB CYS A 14 1.369 -2.998 1.716 1.00 0.00 C ATOM 172 SG CYS A 14 0.093 -1.775 2.178 1.00 0.00 S ATOM 0 H CYS A 14 0.332 -4.470 3.586 1.00 0.00 H new ATOM 0 HA CYS A 14 0.255 -4.459 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.152 -2.995 2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.832 -2.688 0.779 1.00 0.00 H new ATOM 177 N TYR A 15 2.335 -5.822 0.282 1.00 0.00 N ATOM 178 CA TYR A 15 3.411 -6.769 0.091 1.00 0.00 C ATOM 179 C TYR A 15 4.735 -6.039 -0.065 1.00 0.00 C ATOM 180 O TYR A 15 5.797 -6.575 0.255 1.00 0.00 O ATOM 181 CB TYR A 15 3.144 -7.645 -1.133 1.00 0.00 C ATOM 182 CG TYR A 15 1.928 -8.544 -1.005 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.649 -8.014 -0.869 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.063 -9.926 -1.031 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.457 -8.834 -0.758 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.961 -10.753 -0.921 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.296 -10.202 -0.785 1.00 0.00 C ATOM 188 OH TYR A 15 -1.396 -11.023 -0.676 1.00 0.00 O ATOM 0 H TYR A 15 1.881 -5.519 -0.579 1.00 0.00 H new ATOM 0 HA TYR A 15 3.465 -7.410 0.971 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.016 -7.002 -2.004 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.021 -8.265 -1.320 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.518 -6.942 -0.850 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.045 -10.362 -1.139 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.442 -8.405 -0.651 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.084 -11.826 -0.941 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.110 -11.960 -0.714 1.00 0.00 H new ATOM 198 N THR A 16 4.668 -4.818 -0.570 1.00 0.00 N ATOM 199 CA THR A 16 5.865 -4.030 -0.781 1.00 0.00 C ATOM 200 C THR A 16 6.251 -3.253 0.477 1.00 0.00 C ATOM 201 O THR A 16 5.641 -2.227 0.818 1.00 0.00 O ATOM 202 CB THR A 16 5.694 -3.065 -1.966 1.00 0.00 C ATOM 203 OG1 THR A 16 5.090 -3.755 -3.067 1.00 0.00 O ATOM 204 CG2 THR A 16 7.041 -2.507 -2.403 1.00 0.00 C ATOM 0 H THR A 16 3.800 -4.355 -0.840 1.00 0.00 H new ATOM 0 HA THR A 16 6.671 -4.726 -1.014 1.00 0.00 H new ATOM 0 HB THR A 16 5.056 -2.240 -1.650 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.981 -3.137 -3.820 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.898 -1.827 -3.242 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.498 -1.968 -1.573 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.693 -3.326 -2.707 1.00 0.00 H new ATOM 212 N ALA A 17 7.277 -3.755 1.160 1.00 0.00 N ATOM 213 CA ALA A 17 7.773 -3.137 2.381 1.00 0.00 C ATOM 214 C ALA A 17 8.087 -1.666 2.155 1.00 0.00 C ATOM 215 O ALA A 17 8.818 -1.301 1.227 1.00 0.00 O ATOM 216 CB ALA A 17 9.007 -3.873 2.882 1.00 0.00 C ATOM 0 H ALA A 17 7.783 -4.596 0.883 1.00 0.00 H new ATOM 0 HA ALA A 17 6.993 -3.205 3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.367 -3.400 3.796 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.752 -4.913 3.088 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.787 -3.835 2.122 1.00 0.00 H new ATOM 222 N GLY A 18 7.514 -0.821 2.992 1.00 0.00 N ATOM 223 CA GLY A 18 7.722 0.596 2.863 1.00 0.00 C ATOM 224 C GLY A 18 6.439 1.324 2.537 1.00 0.00 C ATOM 225 O GLY A 18 6.282 2.495 2.873 1.00 0.00 O ATOM 0 H GLY A 18 6.905 -1.096 3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.137 0.988 3.791 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.457 0.786 2.080 1.00 0.00 H new ATOM 229 N CYS A 19 5.512 0.632 1.887 1.00 0.00 N ATOM 230 CA CYS A 19 4.239 1.239 1.542 1.00 0.00 C ATOM 231 C CYS A 19 3.239 1.058 2.675 1.00 0.00 C ATOM 232 O CYS A 19 3.111 -0.025 3.242 1.00 0.00 O ATOM 233 CB CYS A 19 3.692 0.672 0.227 1.00 0.00 C ATOM 234 SG CYS A 19 4.228 1.610 -1.247 1.00 0.00 S ATOM 0 H CYS A 19 5.618 -0.339 1.592 1.00 0.00 H new ATOM 0 HA CYS A 19 4.400 2.307 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.013 -0.365 0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.603 0.665 0.268 1.00 0.00 H new ATOM 239 N SER A 20 2.546 2.136 3.005 1.00 0.00 N ATOM 240 CA SER A 20 1.561 2.127 4.068 1.00 0.00 C ATOM 241 C SER A 20 0.208 1.713 3.510 1.00 0.00 C ATOM 242 O SER A 20 -0.093 1.971 2.347 1.00 0.00 O ATOM 243 CB SER A 20 1.476 3.514 4.703 1.00 0.00 C ATOM 244 OG SER A 20 2.769 3.990 5.041 1.00 0.00 O ATOM 0 H SER A 20 2.652 3.039 2.543 1.00 0.00 H new ATOM 0 HA SER A 20 1.858 1.410 4.833 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.997 4.207 4.012 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.853 3.473 5.596 1.00 0.00 H new ATOM 0 HG SER A 20 2.695 4.880 5.445 1.00 0.00 H new ATOM 250 N CYS A 21 -0.594 1.059 4.328 1.00 0.00 N ATOM 251 CA CYS A 21 -1.898 0.595 3.893 1.00 0.00 C ATOM 252 C CYS A 21 -2.935 1.698 4.078 1.00 0.00 C ATOM 253 O CYS A 21 -3.689 1.709 5.051 1.00 0.00 O ATOM 254 CB CYS A 21 -2.289 -0.656 4.686 1.00 0.00 C ATOM 255 SG CYS A 21 -3.342 -1.841 3.781 1.00 0.00 S ATOM 0 H CYS A 21 -0.366 0.837 5.297 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.857 0.340 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.380 -1.168 5.001 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.811 -0.346 5.591 1.00 0.00 H new ATOM 260 N SER A 22 -2.967 2.623 3.129 1.00 0.00 N ATOM 261 CA SER A 22 -3.905 3.728 3.161 1.00 0.00 C ATOM 262 C SER A 22 -5.176 3.310 2.436 1.00 0.00 C ATOM 263 O SER A 22 -5.395 3.701 1.288 1.00 0.00 O ATOM 264 CB SER A 22 -3.281 4.959 2.499 1.00 0.00 C ATOM 265 OG SER A 22 -1.950 5.161 2.954 1.00 0.00 O ATOM 0 H SER A 22 -2.345 2.626 2.320 1.00 0.00 H new ATOM 0 HA SER A 22 -4.148 3.986 4.192 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.284 4.835 1.416 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.883 5.840 2.721 1.00 0.00 H new ATOM 0 HG SER A 22 -1.370 5.364 2.190 1.00 0.00 H new ATOM 271 N TRP A 23 -5.966 2.465 3.103 1.00 0.00 N ATOM 272 CA TRP A 23 -7.202 1.910 2.548 1.00 0.00 C ATOM 273 C TRP A 23 -7.922 2.887 1.619 1.00 0.00 C ATOM 274 O TRP A 23 -8.186 4.032 1.987 1.00 0.00 O ATOM 275 CB TRP A 23 -8.153 1.499 3.673 1.00 0.00 C ATOM 276 CG TRP A 23 -9.253 0.594 3.207 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.144 -0.734 2.918 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.615 0.951 2.947 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.357 -1.233 2.512 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.278 -0.217 2.522 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.341 2.141 3.039 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.630 -0.226 2.189 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.683 2.131 2.708 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.315 0.953 2.289 1.00 0.00 C ATOM 0 H TRP A 23 -5.764 2.145 4.050 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.913 1.039 1.959 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.585 0.998 4.457 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.589 2.393 4.118 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.234 -1.311 2.997 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.543 -2.200 2.247 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.862 3.053 3.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.120 -1.132 1.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.253 3.046 2.773 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.366 0.977 2.040 1.00 0.00 H new ATOM 295 N PRO A 24 -8.238 2.446 0.390 1.00 0.00 N ATOM 296 CA PRO A 24 -7.950 1.101 -0.094 1.00 0.00 C ATOM 297 C PRO A 24 -6.693 1.007 -0.977 1.00 0.00 C ATOM 298 O PRO A 24 -6.655 0.202 -1.908 1.00 0.00 O ATOM 299 CB PRO A 24 -9.195 0.825 -0.932 1.00 0.00 C ATOM 300 CG PRO A 24 -9.586 2.161 -1.497 1.00 0.00 C ATOM 301 CD PRO A 24 -8.933 3.225 -0.638 1.00 0.00 C ATOM 0 HA PRO A 24 -7.748 0.402 0.718 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.986 0.107 -1.725 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.995 0.404 -0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.259 2.250 -2.533 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.670 2.277 -1.494 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.241 3.839 -1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.670 3.899 -0.202 1.00 0.00 H new ATOM 309 N VAL A 25 -5.669 1.813 -0.700 1.00 0.00 N ATOM 310 CA VAL A 25 -4.443 1.790 -1.505 1.00 0.00 C ATOM 311 C VAL A 25 -3.173 1.864 -0.644 1.00 0.00 C ATOM 312 O VAL A 25 -3.101 2.609 0.330 1.00 0.00 O ATOM 313 CB VAL A 25 -4.417 2.964 -2.522 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.177 2.900 -3.404 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.673 2.976 -3.384 1.00 0.00 C ATOM 0 H VAL A 25 -5.660 2.485 0.067 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.452 0.837 -2.034 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.385 3.890 -1.947 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.186 3.734 -4.106 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.284 2.959 -2.781 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.172 1.961 -3.957 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.625 3.809 -4.085 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.744 2.039 -3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.550 3.088 -2.747 1.00 0.00 H new ATOM 325 N CYS A 26 -2.158 1.107 -1.030 1.00 0.00 N ATOM 326 CA CYS A 26 -0.892 1.114 -0.327 1.00 0.00 C ATOM 327 C CYS A 26 0.002 2.198 -0.921 1.00 0.00 C ATOM 328 O CYS A 26 0.366 2.145 -2.099 1.00 0.00 O ATOM 329 CB CYS A 26 -0.212 -0.251 -0.427 1.00 0.00 C ATOM 330 SG CYS A 26 -1.048 -1.573 0.509 1.00 0.00 S ATOM 0 H CYS A 26 -2.191 0.477 -1.832 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.068 1.324 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.159 -0.542 -1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.814 -0.161 -0.069 1.00 0.00 H new ATOM 335 N THR A 27 0.331 3.192 -0.112 1.00 0.00 N ATOM 336 CA THR A 27 1.154 4.300 -0.558 1.00 0.00 C ATOM 337 C THR A 27 2.389 4.465 0.322 1.00 0.00 C ATOM 338 O THR A 27 2.308 4.413 1.547 1.00 0.00 O ATOM 339 CB THR A 27 0.342 5.611 -0.568 1.00 0.00 C ATOM 340 OG1 THR A 27 -0.406 5.740 0.651 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.609 5.654 -1.755 1.00 0.00 C ATOM 0 H THR A 27 0.037 3.252 0.863 1.00 0.00 H new ATOM 0 HA THR A 27 1.483 4.075 -1.573 1.00 0.00 H new ATOM 0 HB THR A 27 1.044 6.441 -0.653 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.917 6.576 0.635 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.170 6.589 -1.738 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.038 5.590 -2.681 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.302 4.814 -1.697 1.00 0.00 H new ATOM 349 N ARG A 28 3.530 4.673 -0.311 1.00 0.00 N ATOM 350 CA ARG A 28 4.783 4.858 0.402 1.00 0.00 C ATOM 351 C ARG A 28 4.963 6.330 0.721 1.00 0.00 C ATOM 352 O ARG A 28 5.177 7.144 -0.181 1.00 0.00 O ATOM 353 CB ARG A 28 5.940 4.353 -0.457 1.00 0.00 C ATOM 354 CG ARG A 28 7.300 4.419 0.211 1.00 0.00 C ATOM 355 CD ARG A 28 8.391 4.015 -0.766 1.00 0.00 C ATOM 356 NE ARG A 28 8.192 2.652 -1.272 1.00 0.00 N ATOM 357 CZ ARG A 28 8.593 1.550 -0.635 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.364 1.640 0.443 1.00 0.00 N ATOM 359 NH2 ARG A 28 8.249 0.352 -1.093 1.00 0.00 N ATOM 0 H ARG A 28 3.615 4.718 -1.326 1.00 0.00 H new ATOM 0 HA ARG A 28 4.767 4.292 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.740 3.320 -0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.973 4.936 -1.377 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.485 5.430 0.574 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.318 3.760 1.079 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.407 4.714 -1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.362 4.082 -0.275 1.00 0.00 H new ATOM 0 HE ARG A 28 7.717 2.540 -2.168 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.653 2.555 0.788 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.667 0.794 0.925 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.677 0.272 -1.934 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.557 -0.489 -0.604 1.00 0.00 H new ATOM 373 N ASN A 29 4.838 6.667 2.000 1.00 0.00 N ATOM 374 CA ASN A 29 4.946 8.053 2.458 1.00 0.00 C ATOM 375 C ASN A 29 3.903 8.906 1.750 1.00 0.00 C ATOM 376 O ASN A 29 4.097 10.098 1.524 1.00 0.00 O ATOM 377 CB ASN A 29 6.350 8.622 2.212 1.00 0.00 C ATOM 378 CG ASN A 29 7.428 7.885 2.979 1.00 0.00 C ATOM 379 OD1 ASN A 29 7.342 7.716 4.192 1.00 0.00 O ATOM 380 ND2 ASN A 29 8.464 7.449 2.276 1.00 0.00 N ATOM 0 H ASN A 29 4.660 5.995 2.746 1.00 0.00 H new ATOM 0 HA ASN A 29 4.768 8.071 3.533 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.574 8.576 1.146 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.365 9.674 2.495 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.225 6.954 2.742 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.500 7.608 1.269 1.00 0.00 H new