USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 Single : A 1 GLY N :NH3+ 180:sc= -0.198 (180deg=-0.198) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -170:sc= -0.222 USER MOD Single : A 20 SER OG : rot 180:sc= -0.0142 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -112:sc= 1.21 (180deg=-0.497) USER MOD Single : A 29 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.615 5.004 -1.600 1.00 0.00 N ATOM 2 CA GLY A 1 -7.026 6.254 -1.187 1.00 0.00 C ATOM 3 C GLY A 1 -6.731 6.305 0.295 1.00 0.00 C ATOM 4 O GLY A 1 -6.355 7.362 0.822 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.795 5.027 -2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.102 6.415 -1.742 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.700 7.070 -1.446 1.00 0.00 H new ATOM 8 N LEU A 2 -6.898 5.181 0.980 1.00 0.00 N ATOM 9 CA LEU A 2 -6.658 5.114 2.415 1.00 0.00 C ATOM 10 C LEU A 2 -5.755 3.935 2.768 1.00 0.00 C ATOM 11 O LEU A 2 -5.828 2.882 2.131 1.00 0.00 O ATOM 12 CB LEU A 2 -7.980 4.991 3.180 1.00 0.00 C ATOM 13 CG LEU A 2 -8.945 6.169 3.088 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.207 5.864 3.867 1.00 0.00 C ATOM 15 CD2 LEU A 2 -8.291 7.438 3.614 1.00 0.00 C ATOM 0 H LEU A 2 -7.200 4.301 0.563 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.159 6.038 2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.497 4.101 2.822 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.749 4.824 4.232 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.205 6.328 2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.891 6.710 3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.684 4.976 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.955 5.687 4.913 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.994 8.267 3.540 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.006 7.295 4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.403 7.662 3.023 1.00 0.00 H new ATOM 27 N PRO A 3 -4.888 4.090 3.780 1.00 0.00 N ATOM 28 CA PRO A 3 -3.997 3.020 4.246 1.00 0.00 C ATOM 29 C PRO A 3 -4.775 1.953 5.051 1.00 0.00 C ATOM 30 O PRO A 3 -4.597 1.789 6.259 1.00 0.00 O ATOM 31 CB PRO A 3 -2.996 3.764 5.136 1.00 0.00 C ATOM 32 CG PRO A 3 -3.737 4.951 5.635 1.00 0.00 C ATOM 33 CD PRO A 3 -4.694 5.337 4.549 1.00 0.00 C ATOM 0 HA PRO A 3 -3.522 2.475 3.430 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.656 3.136 5.959 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.110 4.059 4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.269 4.718 6.557 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.053 5.770 5.860 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.635 5.703 4.959 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.288 6.132 3.924 1.00 0.00 H new ATOM 41 N ILE A 4 -5.641 1.260 4.356 1.00 0.00 N ATOM 42 CA ILE A 4 -6.531 0.268 4.936 1.00 0.00 C ATOM 43 C ILE A 4 -5.818 -1.066 5.195 1.00 0.00 C ATOM 44 O ILE A 4 -6.042 -1.709 6.217 1.00 0.00 O ATOM 45 CB ILE A 4 -7.737 0.016 3.974 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.538 1.307 3.711 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.652 -1.086 4.484 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.153 1.935 4.950 1.00 0.00 C ATOM 0 H ILE A 4 -5.755 1.367 3.348 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.876 0.661 5.892 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.312 -0.316 3.027 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.880 2.037 3.239 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.333 1.086 2.999 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.476 -1.227 3.785 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.088 -2.015 4.573 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.048 -0.807 5.460 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.697 2.837 4.669 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.840 1.227 5.414 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.364 2.192 5.657 1.00 0.00 H new ATOM 60 N CYS A 5 -4.941 -1.435 4.292 1.00 0.00 N ATOM 61 CA CYS A 5 -4.325 -2.761 4.293 1.00 0.00 C ATOM 62 C CYS A 5 -3.364 -2.999 5.472 1.00 0.00 C ATOM 63 O CYS A 5 -3.195 -4.132 5.919 1.00 0.00 O ATOM 64 CB CYS A 5 -3.640 -2.993 2.947 1.00 0.00 C ATOM 65 SG CYS A 5 -4.782 -2.752 1.537 1.00 0.00 S ATOM 0 H CYS A 5 -4.627 -0.832 3.531 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.120 -3.494 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.796 -2.311 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.237 -4.005 2.916 1.00 0.00 H new ATOM 70 N GLY A 6 -2.765 -1.942 5.978 1.00 0.00 N ATOM 71 CA GLY A 6 -1.832 -2.059 7.087 1.00 0.00 C ATOM 72 C GLY A 6 -0.485 -2.586 6.645 1.00 0.00 C ATOM 73 O GLY A 6 0.324 -3.027 7.466 1.00 0.00 O ATOM 0 H GLY A 6 -2.905 -0.989 5.641 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.703 -1.083 7.556 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.250 -2.723 7.843 1.00 0.00 H new ATOM 77 N GLU A 7 -0.233 -2.520 5.363 1.00 0.00 N ATOM 78 CA GLU A 7 0.989 -3.036 4.791 1.00 0.00 C ATOM 79 C GLU A 7 1.879 -1.925 4.304 1.00 0.00 C ATOM 80 O GLU A 7 1.473 -0.752 4.236 1.00 0.00 O ATOM 81 CB GLU A 7 0.711 -4.012 3.647 1.00 0.00 C ATOM 82 CG GLU A 7 0.154 -5.350 4.076 1.00 0.00 C ATOM 83 CD GLU A 7 1.105 -6.118 4.960 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.806 -6.312 6.170 1.00 0.00 O ATOM 85 OE2 GLU A 7 2.189 -6.505 4.486 1.00 0.00 O ATOM 0 H GLU A 7 -0.870 -2.106 4.682 1.00 0.00 H new ATOM 0 HA GLU A 7 1.503 -3.575 5.587 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.009 -3.547 2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.637 -4.179 3.098 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.785 -5.195 4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.075 -5.945 3.192 1.00 0.00 H new ATOM 92 N THR A 8 3.073 -2.287 3.957 1.00 0.00 N ATOM 93 CA THR A 8 4.045 -1.341 3.484 1.00 0.00 C ATOM 94 C THR A 8 4.550 -1.747 2.127 1.00 0.00 C ATOM 95 O THR A 8 4.527 -2.935 1.773 1.00 0.00 O ATOM 96 CB THR A 8 5.247 -1.198 4.449 1.00 0.00 C ATOM 97 OG1 THR A 8 5.795 -2.489 4.776 1.00 0.00 O ATOM 98 CG2 THR A 8 4.860 -0.464 5.714 1.00 0.00 C ATOM 0 H THR A 8 3.407 -3.250 3.992 1.00 0.00 H new ATOM 0 HA THR A 8 3.542 -0.376 3.426 1.00 0.00 H new ATOM 0 HB THR A 8 6.008 -0.610 3.936 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.554 -2.377 5.385 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.729 -0.382 6.367 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.502 0.534 5.461 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.071 -1.014 6.227 1.00 0.00 H new ATOM 106 N CYS A 9 5.007 -0.796 1.385 1.00 0.00 N ATOM 107 CA CYS A 9 5.557 -1.050 0.098 1.00 0.00 C ATOM 108 C CYS A 9 6.808 -0.206 -0.119 1.00 0.00 C ATOM 109 O CYS A 9 6.768 0.881 -0.689 1.00 0.00 O ATOM 110 CB CYS A 9 4.508 -0.848 -0.998 1.00 0.00 C ATOM 111 SG CYS A 9 3.682 0.775 -0.967 1.00 0.00 S ATOM 0 H CYS A 9 5.009 0.187 1.657 1.00 0.00 H new ATOM 0 HA CYS A 9 5.861 -2.095 0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.986 -0.979 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.752 -1.628 -0.907 1.00 0.00 H new ATOM 116 N LEU A 10 7.914 -0.690 0.409 1.00 0.00 N ATOM 117 CA LEU A 10 9.192 0.013 0.320 1.00 0.00 C ATOM 118 C LEU A 10 9.756 0.016 -1.107 1.00 0.00 C ATOM 119 O LEU A 10 10.531 0.893 -1.471 1.00 0.00 O ATOM 120 CB LEU A 10 10.205 -0.589 1.301 1.00 0.00 C ATOM 121 CG LEU A 10 9.821 -0.528 2.788 1.00 0.00 C ATOM 122 CD1 LEU A 10 10.871 -1.215 3.636 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.639 0.912 3.246 1.00 0.00 C ATOM 0 H LEU A 10 7.960 -1.577 0.911 1.00 0.00 H new ATOM 0 HA LEU A 10 9.009 1.052 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.367 -1.632 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.157 -0.075 1.171 1.00 0.00 H new ATOM 0 HG LEU A 10 8.872 -1.050 2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.583 -1.162 4.686 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.956 -2.259 3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.832 -0.719 3.498 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.368 0.927 4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.571 1.460 3.103 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.848 1.382 2.662 1.00 0.00 H new ATOM 135 N LEU A 11 9.366 -0.949 -1.900 1.00 0.00 N ATOM 136 CA LEU A 11 9.830 -1.043 -3.280 1.00 0.00 C ATOM 137 C LEU A 11 8.747 -0.611 -4.259 1.00 0.00 C ATOM 138 O LEU A 11 8.911 -0.730 -5.473 1.00 0.00 O ATOM 139 CB LEU A 11 10.305 -2.466 -3.602 1.00 0.00 C ATOM 140 CG LEU A 11 11.534 -2.961 -2.832 1.00 0.00 C ATOM 141 CD1 LEU A 11 11.823 -4.408 -3.172 1.00 0.00 C ATOM 142 CD2 LEU A 11 12.746 -2.098 -3.148 1.00 0.00 C ATOM 0 H LEU A 11 8.724 -1.691 -1.621 1.00 0.00 H new ATOM 0 HA LEU A 11 10.675 -0.363 -3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.481 -3.153 -3.410 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.524 -2.521 -4.668 1.00 0.00 H new ATOM 0 HG LEU A 11 11.322 -2.887 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.699 -4.744 -2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.965 -5.023 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.014 -4.499 -4.241 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.609 -2.465 -2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.957 -2.144 -4.216 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.542 -1.066 -2.862 1.00 0.00 H new ATOM 154 N GLY A 12 7.646 -0.106 -3.734 1.00 0.00 N ATOM 155 CA GLY A 12 6.566 0.351 -4.591 1.00 0.00 C ATOM 156 C GLY A 12 5.677 -0.783 -5.084 1.00 0.00 C ATOM 157 O GLY A 12 4.962 -0.640 -6.088 1.00 0.00 O ATOM 0 H GLY A 12 7.476 -0.002 -2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.957 1.072 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.987 0.874 -5.449 1.00 0.00 H new ATOM 161 N LYS A 13 5.714 -1.895 -4.390 1.00 0.00 N ATOM 162 CA LYS A 13 4.912 -3.052 -4.739 1.00 0.00 C ATOM 163 C LYS A 13 4.166 -3.511 -3.494 1.00 0.00 C ATOM 164 O LYS A 13 4.791 -3.842 -2.486 1.00 0.00 O ATOM 165 CB LYS A 13 5.829 -4.178 -5.237 1.00 0.00 C ATOM 166 CG LYS A 13 5.094 -5.427 -5.707 1.00 0.00 C ATOM 167 CD LYS A 13 6.053 -6.575 -6.018 1.00 0.00 C ATOM 168 CE LYS A 13 7.052 -6.229 -7.117 1.00 0.00 C ATOM 169 NZ LYS A 13 7.926 -7.374 -7.440 1.00 0.00 N ATOM 0 H LYS A 13 6.300 -2.027 -3.566 1.00 0.00 H new ATOM 0 HA LYS A 13 4.203 -2.797 -5.527 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.437 -3.798 -6.058 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.513 -4.454 -4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.388 -5.743 -4.939 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.511 -5.191 -6.597 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.596 -6.845 -5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.478 -7.451 -6.318 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.514 -5.917 -8.013 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.662 -5.383 -6.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.592 -7.101 -8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.457 -7.655 -6.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.345 -8.173 -7.765 1.00 0.00 H new ATOM 183 N CYS A 14 2.866 -3.515 -3.534 1.00 0.00 N ATOM 184 CA CYS A 14 2.112 -3.919 -2.375 1.00 0.00 C ATOM 185 C CYS A 14 1.861 -5.423 -2.398 1.00 0.00 C ATOM 186 O CYS A 14 1.702 -6.029 -3.471 1.00 0.00 O ATOM 187 CB CYS A 14 0.796 -3.147 -2.259 1.00 0.00 C ATOM 188 SG CYS A 14 -0.068 -3.444 -0.678 1.00 0.00 S ATOM 0 H CYS A 14 2.307 -3.247 -4.344 1.00 0.00 H new ATOM 0 HA CYS A 14 2.706 -3.680 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.996 -2.081 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.141 -3.430 -3.083 1.00 0.00 H new ATOM 193 N TYR A 15 1.844 -6.024 -1.228 1.00 0.00 N ATOM 194 CA TYR A 15 1.659 -7.457 -1.094 1.00 0.00 C ATOM 195 C TYR A 15 0.182 -7.821 -1.095 1.00 0.00 C ATOM 196 O TYR A 15 -0.193 -8.935 -1.456 1.00 0.00 O ATOM 197 CB TYR A 15 2.307 -7.954 0.199 1.00 0.00 C ATOM 198 CG TYR A 15 3.771 -7.602 0.327 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.726 -8.241 -0.442 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.195 -6.635 1.228 1.00 0.00 C ATOM 201 CE1 TYR A 15 6.062 -7.929 -0.323 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.527 -6.317 1.352 1.00 0.00 C ATOM 203 CZ TYR A 15 6.457 -6.966 0.574 1.00 0.00 C ATOM 204 OH TYR A 15 7.786 -6.657 0.703 1.00 0.00 O ATOM 0 H TYR A 15 1.958 -5.534 -0.340 1.00 0.00 H new ATOM 0 HA TYR A 15 2.136 -7.938 -1.948 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.767 -7.535 1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.198 -9.037 0.255 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.419 -8.998 -1.148 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.467 -6.124 1.841 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.795 -8.438 -0.931 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.841 -5.561 2.057 1.00 0.00 H new ATOM 0 HH TYR A 15 7.895 -5.955 1.379 1.00 0.00 H new ATOM 214 N THR A 16 -0.645 -6.888 -0.697 1.00 0.00 N ATOM 215 CA THR A 16 -2.060 -7.118 -0.615 1.00 0.00 C ATOM 216 C THR A 16 -2.726 -6.827 -1.973 1.00 0.00 C ATOM 217 O THR A 16 -2.526 -5.746 -2.543 1.00 0.00 O ATOM 218 CB THR A 16 -2.670 -6.215 0.477 1.00 0.00 C ATOM 219 OG1 THR A 16 -1.920 -6.389 1.696 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.130 -6.577 0.740 1.00 0.00 C ATOM 0 H THR A 16 -0.354 -5.950 -0.422 1.00 0.00 H new ATOM 0 HA THR A 16 -2.236 -8.162 -0.357 1.00 0.00 H new ATOM 0 HB THR A 16 -2.626 -5.180 0.137 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.388 -5.946 2.434 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.533 -5.924 1.514 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.707 -6.452 -0.177 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.194 -7.614 1.070 1.00 0.00 H new ATOM 228 N PRO A 17 -3.484 -7.796 -2.520 1.00 0.00 N ATOM 229 CA PRO A 17 -4.212 -7.611 -3.770 1.00 0.00 C ATOM 230 C PRO A 17 -5.394 -6.665 -3.564 1.00 0.00 C ATOM 231 O PRO A 17 -6.003 -6.633 -2.478 1.00 0.00 O ATOM 232 CB PRO A 17 -4.700 -9.020 -4.119 1.00 0.00 C ATOM 233 CG PRO A 17 -4.761 -9.734 -2.817 1.00 0.00 C ATOM 234 CD PRO A 17 -3.681 -9.147 -1.961 1.00 0.00 C ATOM 0 HA PRO A 17 -3.601 -7.170 -4.557 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.677 -8.992 -4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.018 -9.515 -4.810 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.738 -9.608 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.609 -10.805 -2.954 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.979 -9.107 -0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.766 -9.738 -2.010 1.00 0.00 H new ATOM 242 N GLY A 18 -5.707 -5.889 -4.575 1.00 0.00 N ATOM 243 CA GLY A 18 -6.759 -4.905 -4.461 1.00 0.00 C ATOM 244 C GLY A 18 -6.344 -3.782 -3.539 1.00 0.00 C ATOM 245 O GLY A 18 -7.174 -3.181 -2.858 1.00 0.00 O ATOM 0 H GLY A 18 -5.249 -5.919 -5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.997 -4.504 -5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.665 -5.377 -4.082 1.00 0.00 H new ATOM 249 N CYS A 19 -5.065 -3.540 -3.496 1.00 0.00 N ATOM 250 CA CYS A 19 -4.482 -2.535 -2.666 1.00 0.00 C ATOM 251 C CYS A 19 -3.298 -1.985 -3.442 1.00 0.00 C ATOM 252 O CYS A 19 -2.493 -2.756 -3.984 1.00 0.00 O ATOM 253 CB CYS A 19 -4.029 -3.186 -1.348 1.00 0.00 C ATOM 254 SG CYS A 19 -3.623 -2.051 0.021 1.00 0.00 S ATOM 0 H CYS A 19 -4.383 -4.053 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.179 -1.734 -2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.817 -3.859 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.152 -3.800 -1.554 1.00 0.00 H new ATOM 259 N SER A 20 -3.212 -0.698 -3.540 1.00 0.00 N ATOM 260 CA SER A 20 -2.201 -0.062 -4.320 1.00 0.00 C ATOM 261 C SER A 20 -1.079 0.406 -3.403 1.00 0.00 C ATOM 262 O SER A 20 -1.184 0.323 -2.179 1.00 0.00 O ATOM 263 CB SER A 20 -2.824 1.125 -5.085 1.00 0.00 C ATOM 264 OG SER A 20 -1.921 1.699 -6.030 1.00 0.00 O ATOM 0 H SER A 20 -3.849 -0.051 -3.075 1.00 0.00 H new ATOM 0 HA SER A 20 -1.784 -0.761 -5.045 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.722 0.788 -5.603 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.135 1.890 -4.373 1.00 0.00 H new ATOM 0 HG SER A 20 -2.360 2.445 -6.490 1.00 0.00 H new ATOM 270 N CYS A 21 -0.026 0.880 -3.975 1.00 0.00 N ATOM 271 CA CYS A 21 1.076 1.365 -3.223 1.00 0.00 C ATOM 272 C CYS A 21 1.161 2.864 -3.328 1.00 0.00 C ATOM 273 O CYS A 21 1.024 3.440 -4.418 1.00 0.00 O ATOM 274 CB CYS A 21 2.384 0.738 -3.696 1.00 0.00 C ATOM 275 SG CYS A 21 3.865 1.413 -2.874 1.00 0.00 S ATOM 0 H CYS A 21 0.094 0.942 -4.986 1.00 0.00 H new ATOM 0 HA CYS A 21 0.918 1.086 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.343 -0.338 -3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.478 0.885 -4.772 1.00 0.00 H new ATOM 280 N ARG A 22 1.321 3.486 -2.210 1.00 0.00 N ATOM 281 CA ARG A 22 1.580 4.880 -2.116 1.00 0.00 C ATOM 282 C ARG A 22 2.684 4.995 -1.102 1.00 0.00 C ATOM 283 O ARG A 22 2.440 5.123 0.111 1.00 0.00 O ATOM 284 CB ARG A 22 0.324 5.655 -1.711 1.00 0.00 C ATOM 285 CG ARG A 22 0.489 7.160 -1.592 1.00 0.00 C ATOM 286 CD ARG A 22 0.946 7.788 -2.897 1.00 0.00 C ATOM 287 NE ARG A 22 0.932 9.250 -2.817 1.00 0.00 N ATOM 288 CZ ARG A 22 1.546 10.082 -3.660 1.00 0.00 C ATOM 289 NH1 ARG A 22 2.340 9.607 -4.614 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.377 11.390 -3.531 1.00 0.00 N ATOM 0 H ARG A 22 1.273 3.020 -1.304 1.00 0.00 H new ATOM 0 HA ARG A 22 1.874 5.316 -3.071 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.458 5.450 -2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.026 5.269 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.458 7.605 -1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.213 7.384 -0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.952 7.444 -3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.296 7.460 -3.708 1.00 0.00 H new ATOM 0 HE ARG A 22 0.407 9.669 -2.050 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.483 8.601 -4.705 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.807 10.248 -5.255 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.780 11.756 -2.790 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.844 12.030 -4.173 1.00 0.00 H new ATOM 304 N ARG A 23 3.885 4.837 -1.616 1.00 0.00 N ATOM 305 CA ARG A 23 5.110 4.700 -0.852 1.00 0.00 C ATOM 306 C ARG A 23 5.180 5.619 0.365 1.00 0.00 C ATOM 307 O ARG A 23 4.818 6.807 0.293 1.00 0.00 O ATOM 308 CB ARG A 23 6.337 4.874 -1.746 1.00 0.00 C ATOM 309 CG ARG A 23 6.479 6.251 -2.369 1.00 0.00 C ATOM 310 CD ARG A 23 7.664 6.288 -3.291 1.00 0.00 C ATOM 311 NE ARG A 23 7.910 7.613 -3.858 1.00 0.00 N ATOM 312 CZ ARG A 23 8.928 7.893 -4.686 1.00 0.00 C ATOM 313 NH1 ARG A 23 9.724 6.906 -5.120 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.134 9.139 -5.097 1.00 0.00 N ATOM 0 H ARG A 23 4.043 4.799 -2.623 1.00 0.00 H new ATOM 0 HA ARG A 23 5.105 3.684 -0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.230 4.662 -1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.297 4.132 -2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.573 6.503 -2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.595 7.001 -1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.550 5.962 -2.747 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.508 5.576 -4.101 1.00 0.00 H new ATOM 0 HE ARG A 23 7.271 8.368 -3.610 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.555 5.946 -4.821 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.499 7.115 -5.750 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.517 9.888 -4.783 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.909 9.347 -5.726 1.00 0.00 H new ATOM 328 N PRO A 24 5.596 5.069 1.505 1.00 0.00 N ATOM 329 CA PRO A 24 5.984 3.658 1.648 1.00 0.00 C ATOM 330 C PRO A 24 4.843 2.752 2.178 1.00 0.00 C ATOM 331 O PRO A 24 5.100 1.651 2.673 1.00 0.00 O ATOM 332 CB PRO A 24 7.103 3.738 2.708 1.00 0.00 C ATOM 333 CG PRO A 24 7.020 5.122 3.308 1.00 0.00 C ATOM 334 CD PRO A 24 5.781 5.774 2.758 1.00 0.00 C ATOM 0 HA PRO A 24 6.266 3.219 0.691 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.969 2.974 3.473 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.080 3.568 2.256 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.975 5.067 4.396 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.906 5.705 3.055 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.927 5.652 3.424 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.917 6.845 2.607 1.00 0.00 H new ATOM 342 N VAL A 25 3.600 3.180 2.040 1.00 0.00 N ATOM 343 CA VAL A 25 2.478 2.447 2.630 1.00 0.00 C ATOM 344 C VAL A 25 1.448 2.016 1.558 1.00 0.00 C ATOM 345 O VAL A 25 1.311 2.656 0.525 1.00 0.00 O ATOM 346 CB VAL A 25 1.806 3.314 3.760 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.562 2.665 4.333 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.795 3.576 4.885 1.00 0.00 C ATOM 0 H VAL A 25 3.337 4.023 1.530 1.00 0.00 H new ATOM 0 HA VAL A 25 2.864 1.531 3.078 1.00 0.00 H new ATOM 0 HB VAL A 25 1.508 4.253 3.294 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.141 3.306 5.107 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.172 2.523 3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.822 1.698 4.764 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.316 4.176 5.658 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.120 2.627 5.312 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.659 4.112 4.492 1.00 0.00 H new ATOM 358 N CYS A 26 0.762 0.915 1.793 1.00 0.00 N ATOM 359 CA CYS A 26 -0.267 0.451 0.876 1.00 0.00 C ATOM 360 C CYS A 26 -1.559 1.236 1.083 1.00 0.00 C ATOM 361 O CYS A 26 -1.939 1.545 2.216 1.00 0.00 O ATOM 362 CB CYS A 26 -0.539 -1.035 1.069 1.00 0.00 C ATOM 363 SG CYS A 26 0.827 -2.145 0.608 1.00 0.00 S ATOM 0 H CYS A 26 0.897 0.322 2.612 1.00 0.00 H new ATOM 0 HA CYS A 26 0.094 0.613 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.788 -1.208 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.418 -1.305 0.483 1.00 0.00 H new ATOM 368 N TYR A 27 -2.208 1.573 0.007 1.00 0.00 N ATOM 369 CA TYR A 27 -3.436 2.323 0.043 1.00 0.00 C ATOM 370 C TYR A 27 -4.497 1.620 -0.750 1.00 0.00 C ATOM 371 O TYR A 27 -4.240 1.099 -1.818 1.00 0.00 O ATOM 372 CB TYR A 27 -3.250 3.763 -0.469 1.00 0.00 C ATOM 373 CG TYR A 27 -2.582 4.711 0.512 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.289 4.509 0.941 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.254 5.820 0.993 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.684 5.369 1.813 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.652 6.687 1.872 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.364 6.454 2.279 1.00 0.00 C ATOM 379 OH TYR A 27 -0.750 7.315 3.147 1.00 0.00 O ATOM 0 H TYR A 27 -1.898 1.333 -0.934 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.749 2.387 1.085 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.658 3.734 -1.384 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.227 4.167 -0.734 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.741 3.651 0.580 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.268 6.007 0.672 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.332 5.189 2.133 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.191 7.548 2.240 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.369 8.037 3.384 1.00 0.00 H new ATOM 389 N LYS A 28 -5.659 1.586 -0.208 1.00 0.00 N ATOM 390 CA LYS A 28 -6.794 0.990 -0.818 1.00 0.00 C ATOM 391 C LYS A 28 -7.881 2.033 -0.784 1.00 0.00 C ATOM 392 O LYS A 28 -8.213 2.536 0.296 1.00 0.00 O ATOM 393 CB LYS A 28 -7.204 -0.251 -0.016 1.00 0.00 C ATOM 394 CG LYS A 28 -8.368 -1.034 -0.590 1.00 0.00 C ATOM 395 CD LYS A 28 -8.711 -2.215 0.301 1.00 0.00 C ATOM 396 CE LYS A 28 -9.856 -3.047 -0.261 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.517 -3.668 -1.552 1.00 0.00 N ATOM 0 H LYS A 28 -5.855 1.988 0.709 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.595 0.672 -1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.343 -0.915 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.460 0.059 0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.237 -0.383 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.117 -1.387 -1.590 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.830 -2.846 0.420 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.980 -1.853 1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.122 -3.825 0.455 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.735 -2.414 -0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.088 -3.236 -2.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.508 -3.519 -1.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.715 -4.688 -1.509 1.00 0.00 H new ATOM 411 N ASN A 29 -8.352 2.437 -1.958 1.00 0.00 N ATOM 412 CA ASN A 29 -9.407 3.468 -2.096 1.00 0.00 C ATOM 413 C ASN A 29 -8.923 4.831 -1.614 1.00 0.00 C ATOM 414 O ASN A 29 -9.722 5.728 -1.303 1.00 0.00 O ATOM 415 CB ASN A 29 -10.717 3.059 -1.383 1.00 0.00 C ATOM 416 CG ASN A 29 -11.390 1.865 -2.030 1.00 0.00 C ATOM 417 OD1 ASN A 29 -11.126 0.710 -1.676 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.257 2.119 -2.967 1.00 0.00 N ATOM 0 H ASN A 29 -8.022 2.067 -2.849 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.630 3.549 -3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.501 2.827 -0.340 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.406 3.904 -1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.743 1.353 -3.434 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.451 3.084 -3.234 1.00 0.00 H new