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= -0.402 (180deg=-0.402) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0.612 (180deg=0.596) USER MOD Single : A 15 TYR OH : rot 30:sc= -0.0361 USER MOD Single : A 16 THR OG1 : rot 56:sc= 1.09 USER MOD Single : A 20 SER OG : rot 27:sc= 0.523 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.144 4.700 -1.007 1.00 0.00 N ATOM 2 CA GLY A 1 -6.559 5.823 -0.332 1.00 0.00 C ATOM 3 C GLY A 1 -6.532 5.617 1.164 1.00 0.00 C ATOM 4 O GLY A 1 -5.968 6.417 1.894 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.147 4.874 -2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.544 5.980 -0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.125 6.725 -0.566 1.00 0.00 H new ATOM 8 N LEU A 2 -7.130 4.537 1.619 1.00 0.00 N ATOM 9 CA LEU A 2 -7.168 4.229 3.034 1.00 0.00 C ATOM 10 C LEU A 2 -6.158 3.123 3.346 1.00 0.00 C ATOM 11 O LEU A 2 -6.021 2.174 2.574 1.00 0.00 O ATOM 12 CB LEU A 2 -8.587 3.792 3.500 1.00 0.00 C ATOM 13 CG LEU A 2 -9.741 4.822 3.431 1.00 0.00 C ATOM 14 CD1 LEU A 2 -9.378 6.122 4.128 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.219 5.063 2.005 1.00 0.00 C ATOM 0 H LEU A 2 -7.600 3.853 1.026 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.909 5.138 3.578 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.879 2.927 2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.506 3.454 4.533 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.580 4.385 3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.214 6.818 4.057 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.159 5.923 5.177 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.501 6.558 3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.029 5.793 2.011 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.393 5.442 1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.578 4.126 1.578 1.00 0.00 H new ATOM 27 N PRO A 3 -5.438 3.222 4.470 1.00 0.00 N ATOM 28 CA PRO A 3 -4.417 2.217 4.896 1.00 0.00 C ATOM 29 C PRO A 3 -5.044 0.889 5.396 1.00 0.00 C ATOM 30 O PRO A 3 -4.578 0.284 6.359 1.00 0.00 O ATOM 31 CB PRO A 3 -3.708 2.935 6.051 1.00 0.00 C ATOM 32 CG PRO A 3 -4.734 3.849 6.608 1.00 0.00 C ATOM 33 CD PRO A 3 -5.525 4.337 5.433 1.00 0.00 C ATOM 0 HA PRO A 3 -3.766 1.921 4.073 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.357 2.227 6.802 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.835 3.485 5.700 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.374 3.330 7.322 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.271 4.680 7.140 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.558 4.551 5.706 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.107 5.256 5.022 1.00 0.00 H new ATOM 41 N ILE A 4 -6.049 0.429 4.686 1.00 0.00 N ATOM 42 CA ILE A 4 -6.795 -0.787 4.998 1.00 0.00 C ATOM 43 C ILE A 4 -5.914 -2.036 4.829 1.00 0.00 C ATOM 44 O ILE A 4 -6.111 -3.053 5.501 1.00 0.00 O ATOM 45 CB ILE A 4 -8.042 -0.884 4.061 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.978 0.315 4.266 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.797 -2.190 4.229 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.511 0.465 5.681 1.00 0.00 C ATOM 0 H ILE A 4 -6.387 0.900 3.847 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.117 -0.740 6.038 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.667 -0.863 3.038 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.445 1.226 3.994 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.821 0.222 3.582 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.653 -2.205 3.555 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.137 -3.025 3.995 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.144 -2.280 5.258 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.163 1.337 5.734 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.075 -0.427 5.954 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.678 0.593 6.372 1.00 0.00 H new ATOM 60 N CYS A 5 -4.947 -1.928 3.955 1.00 0.00 N ATOM 61 CA CYS A 5 -4.057 -3.024 3.631 1.00 0.00 C ATOM 62 C CYS A 5 -3.191 -3.393 4.838 1.00 0.00 C ATOM 63 O CYS A 5 -3.059 -4.576 5.185 1.00 0.00 O ATOM 64 CB CYS A 5 -3.195 -2.604 2.453 1.00 0.00 C ATOM 65 SG CYS A 5 -4.157 -1.747 1.172 1.00 0.00 S ATOM 0 H CYS A 5 -4.749 -1.070 3.440 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.636 -3.909 3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.396 -1.950 2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.720 -3.484 2.020 1.00 0.00 H new ATOM 70 N GLY A 6 -2.635 -2.381 5.493 1.00 0.00 N ATOM 71 CA GLY A 6 -1.802 -2.604 6.654 1.00 0.00 C ATOM 72 C GLY A 6 -0.389 -2.935 6.258 1.00 0.00 C ATOM 73 O GLY A 6 0.322 -3.661 6.964 1.00 0.00 O ATOM 0 H GLY A 6 -2.750 -1.401 5.235 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.806 -1.714 7.284 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.215 -3.418 7.250 1.00 0.00 H new ATOM 77 N GLU A 7 0.005 -2.433 5.124 1.00 0.00 N ATOM 78 CA GLU A 7 1.308 -2.675 4.579 1.00 0.00 C ATOM 79 C GLU A 7 1.841 -1.417 3.932 1.00 0.00 C ATOM 80 O GLU A 7 1.077 -0.482 3.637 1.00 0.00 O ATOM 81 CB GLU A 7 1.274 -3.870 3.619 1.00 0.00 C ATOM 82 CG GLU A 7 0.147 -3.831 2.615 1.00 0.00 C ATOM 83 CD GLU A 7 0.039 -5.102 1.833 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.086 -5.065 0.617 1.00 0.00 O ATOM 85 OE2 GLU A 7 -0.113 -6.181 2.442 1.00 0.00 O ATOM 0 H GLU A 7 -0.581 -1.834 4.542 1.00 0.00 H new ATOM 0 HA GLU A 7 1.997 -2.939 5.381 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.221 -3.916 3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.193 -4.787 4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.793 -3.646 3.134 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.302 -2.998 1.930 1.00 0.00 H new ATOM 92 N THR A 8 3.116 -1.369 3.726 1.00 0.00 N ATOM 93 CA THR A 8 3.738 -0.215 3.162 1.00 0.00 C ATOM 94 C THR A 8 4.418 -0.551 1.846 1.00 0.00 C ATOM 95 O THR A 8 4.392 -1.696 1.395 1.00 0.00 O ATOM 96 CB THR A 8 4.765 0.374 4.145 1.00 0.00 C ATOM 97 OG1 THR A 8 5.654 -0.653 4.590 1.00 0.00 O ATOM 98 CG2 THR A 8 4.081 1.000 5.339 1.00 0.00 C ATOM 0 H THR A 8 3.758 -2.131 3.944 1.00 0.00 H new ATOM 0 HA THR A 8 2.961 0.525 2.970 1.00 0.00 H new ATOM 0 HB THR A 8 5.327 1.149 3.624 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.307 -0.273 5.214 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.832 1.408 6.016 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.423 1.801 5.003 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.495 0.243 5.861 1.00 0.00 H new ATOM 106 N CYS A 9 5.021 0.434 1.249 1.00 0.00 N ATOM 107 CA CYS A 9 5.752 0.248 0.042 1.00 0.00 C ATOM 108 C CYS A 9 7.182 0.667 0.228 1.00 0.00 C ATOM 109 O CYS A 9 7.551 1.800 -0.078 1.00 0.00 O ATOM 110 CB CYS A 9 5.172 1.007 -1.143 1.00 0.00 C ATOM 111 SG CYS A 9 3.557 0.464 -1.738 1.00 0.00 S ATOM 0 H CYS A 9 5.016 1.394 1.593 1.00 0.00 H new ATOM 0 HA CYS A 9 5.685 -0.816 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.098 2.060 -0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.880 0.941 -1.969 1.00 0.00 H new ATOM 116 N LEU A 10 7.960 -0.186 0.825 1.00 0.00 N ATOM 117 CA LEU A 10 9.380 0.060 0.920 1.00 0.00 C ATOM 118 C LEU A 10 10.085 -0.617 -0.248 1.00 0.00 C ATOM 119 O LEU A 10 11.159 -0.192 -0.682 1.00 0.00 O ATOM 120 CB LEU A 10 9.944 -0.406 2.262 1.00 0.00 C ATOM 121 CG LEU A 10 9.389 0.300 3.506 1.00 0.00 C ATOM 122 CD1 LEU A 10 10.001 -0.281 4.763 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.651 1.802 3.438 1.00 0.00 C ATOM 0 H LEU A 10 7.644 -1.056 1.254 1.00 0.00 H new ATOM 0 HA LEU A 10 9.557 1.134 0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.756 -1.475 2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.026 -0.273 2.245 1.00 0.00 H new ATOM 0 HG LEU A 10 8.311 0.139 3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.596 0.232 5.635 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.766 -1.343 4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.083 -0.150 4.735 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.249 2.282 4.330 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.725 1.982 3.382 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.167 2.216 2.554 1.00 0.00 H new ATOM 135 N LEU A 11 9.476 -1.673 -0.755 1.00 0.00 N ATOM 136 CA LEU A 11 9.990 -2.373 -1.928 1.00 0.00 C ATOM 137 C LEU A 11 9.298 -1.848 -3.185 1.00 0.00 C ATOM 138 O LEU A 11 9.798 -2.005 -4.305 1.00 0.00 O ATOM 139 CB LEU A 11 9.782 -3.890 -1.799 1.00 0.00 C ATOM 140 CG LEU A 11 10.468 -4.567 -0.608 1.00 0.00 C ATOM 141 CD1 LEU A 11 10.104 -6.037 -0.553 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.979 -4.403 -0.688 1.00 0.00 C ATOM 0 H LEU A 11 8.618 -2.071 -0.373 1.00 0.00 H new ATOM 0 HA LEU A 11 11.061 -2.186 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.712 -4.085 -1.734 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.137 -4.364 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 11 10.118 -4.084 0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.600 -6.503 0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.024 -6.141 -0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.426 -6.526 -1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.444 -4.892 0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.346 -4.857 -1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.231 -3.342 -0.681 1.00 0.00 H new ATOM 154 N GLY A 12 8.133 -1.255 -2.991 1.00 0.00 N ATOM 155 CA GLY A 12 7.411 -0.640 -4.088 1.00 0.00 C ATOM 156 C GLY A 12 6.289 -1.507 -4.605 1.00 0.00 C ATOM 157 O GLY A 12 5.774 -1.288 -5.710 1.00 0.00 O ATOM 0 H GLY A 12 7.669 -1.187 -2.085 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.004 0.316 -3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.105 -0.428 -4.901 1.00 0.00 H new ATOM 161 N LYS A 13 5.913 -2.491 -3.828 1.00 0.00 N ATOM 162 CA LYS A 13 4.859 -3.396 -4.221 1.00 0.00 C ATOM 163 C LYS A 13 3.991 -3.739 -3.028 1.00 0.00 C ATOM 164 O LYS A 13 4.499 -3.900 -1.907 1.00 0.00 O ATOM 165 CB LYS A 13 5.440 -4.687 -4.828 1.00 0.00 C ATOM 166 CG LYS A 13 4.379 -5.655 -5.343 1.00 0.00 C ATOM 167 CD LYS A 13 4.969 -6.970 -5.810 1.00 0.00 C ATOM 168 CE LYS A 13 3.890 -7.915 -6.308 1.00 0.00 C ATOM 169 NZ LYS A 13 2.913 -8.255 -5.251 1.00 0.00 N ATOM 0 H LYS A 13 6.322 -2.688 -2.915 1.00 0.00 H new ATOM 0 HA LYS A 13 4.252 -2.899 -4.977 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.108 -4.424 -5.648 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.045 -5.192 -4.075 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.653 -5.847 -4.553 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.838 -5.190 -6.167 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.689 -6.785 -6.607 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.514 -7.438 -4.990 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.368 -7.457 -7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.353 -8.829 -6.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.225 -8.941 -5.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.412 -8.669 -4.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.414 -7.394 -4.949 1.00 0.00 H new ATOM 183 N CYS A 14 2.717 -3.830 -3.253 1.00 0.00 N ATOM 184 CA CYS A 14 1.801 -4.271 -2.246 1.00 0.00 C ATOM 185 C CYS A 14 1.648 -5.780 -2.356 1.00 0.00 C ATOM 186 O CYS A 14 1.956 -6.382 -3.399 1.00 0.00 O ATOM 187 CB CYS A 14 0.445 -3.580 -2.405 1.00 0.00 C ATOM 188 SG CYS A 14 0.509 -1.767 -2.237 1.00 0.00 S ATOM 0 H CYS A 14 2.280 -3.599 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 14 2.189 -4.011 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.035 -3.829 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.243 -3.979 -1.660 1.00 0.00 H new ATOM 193 N TYR A 15 1.212 -6.388 -1.307 1.00 0.00 N ATOM 194 CA TYR A 15 1.027 -7.805 -1.264 1.00 0.00 C ATOM 195 C TYR A 15 -0.448 -8.133 -1.134 1.00 0.00 C ATOM 196 O TYR A 15 -0.902 -9.185 -1.572 1.00 0.00 O ATOM 197 CB TYR A 15 1.858 -8.426 -0.138 1.00 0.00 C ATOM 198 CG TYR A 15 3.352 -8.297 -0.361 1.00 0.00 C ATOM 199 CD1 TYR A 15 3.982 -9.080 -1.303 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.125 -7.397 0.360 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.335 -8.982 -1.539 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.487 -7.290 0.135 1.00 0.00 C ATOM 203 CZ TYR A 15 6.084 -8.087 -0.821 1.00 0.00 C ATOM 204 OH TYR A 15 7.432 -7.988 -1.052 1.00 0.00 O ATOM 0 H TYR A 15 0.969 -5.911 -0.439 1.00 0.00 H new ATOM 0 HA TYR A 15 1.382 -8.241 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.595 -7.948 0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.600 -9.481 -0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.399 -9.790 -1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.658 -6.772 1.106 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.803 -9.607 -2.285 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.078 -6.588 0.704 1.00 0.00 H new ATOM 0 HH TYR A 15 7.621 -8.211 -1.987 1.00 0.00 H new ATOM 214 N THR A 16 -1.192 -7.219 -0.556 1.00 0.00 N ATOM 215 CA THR A 16 -2.622 -7.356 -0.462 1.00 0.00 C ATOM 216 C THR A 16 -3.259 -6.884 -1.784 1.00 0.00 C ATOM 217 O THR A 16 -2.921 -5.804 -2.284 1.00 0.00 O ATOM 218 CB THR A 16 -3.171 -6.532 0.732 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.552 -6.996 1.953 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.684 -6.669 0.862 1.00 0.00 C ATOM 0 H THR A 16 -0.823 -6.364 -0.140 1.00 0.00 H new ATOM 0 HA THR A 16 -2.876 -8.402 -0.290 1.00 0.00 H new ATOM 0 HB THR A 16 -2.937 -5.483 0.554 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.577 -6.937 1.869 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.031 -6.078 1.709 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.161 -6.311 -0.050 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.942 -7.716 1.020 1.00 0.00 H new ATOM 228 N PRO A 17 -4.117 -7.713 -2.404 1.00 0.00 N ATOM 229 CA PRO A 17 -4.785 -7.360 -3.657 1.00 0.00 C ATOM 230 C PRO A 17 -5.813 -6.239 -3.462 1.00 0.00 C ATOM 231 O PRO A 17 -6.457 -6.136 -2.403 1.00 0.00 O ATOM 232 CB PRO A 17 -5.475 -8.661 -4.083 1.00 0.00 C ATOM 233 CG PRO A 17 -5.657 -9.427 -2.822 1.00 0.00 C ATOM 234 CD PRO A 17 -4.492 -9.067 -1.945 1.00 0.00 C ATOM 0 HA PRO A 17 -4.085 -6.981 -4.401 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.432 -8.461 -4.566 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.867 -9.215 -4.798 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.601 -9.169 -2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.681 -10.499 -3.017 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.768 -9.071 -0.890 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.669 -9.772 -2.062 1.00 0.00 H new ATOM 242 N GLY A 18 -5.936 -5.390 -4.462 1.00 0.00 N ATOM 243 CA GLY A 18 -6.880 -4.292 -4.405 1.00 0.00 C ATOM 244 C GLY A 18 -6.269 -3.058 -3.783 1.00 0.00 C ATOM 245 O GLY A 18 -6.927 -2.020 -3.641 1.00 0.00 O ATOM 0 H GLY A 18 -5.394 -5.439 -5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.226 -4.058 -5.412 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.755 -4.594 -3.829 1.00 0.00 H new ATOM 249 N CYS A 19 -5.023 -3.162 -3.430 1.00 0.00 N ATOM 250 CA CYS A 19 -4.314 -2.093 -2.793 1.00 0.00 C ATOM 251 C CYS A 19 -3.386 -1.383 -3.761 1.00 0.00 C ATOM 252 O CYS A 19 -2.552 -2.020 -4.425 1.00 0.00 O ATOM 253 CB CYS A 19 -3.532 -2.628 -1.613 1.00 0.00 C ATOM 254 SG CYS A 19 -4.548 -3.172 -0.213 1.00 0.00 S ATOM 0 H CYS A 19 -4.463 -4.002 -3.578 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.045 -1.364 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.922 -3.467 -1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.847 -1.854 -1.268 1.00 0.00 H new ATOM 259 N SER A 20 -3.535 -0.087 -3.849 1.00 0.00 N ATOM 260 CA SER A 20 -2.709 0.718 -4.695 1.00 0.00 C ATOM 261 C SER A 20 -1.508 1.269 -3.909 1.00 0.00 C ATOM 262 O SER A 20 -1.665 1.903 -2.849 1.00 0.00 O ATOM 263 CB SER A 20 -3.545 1.832 -5.318 1.00 0.00 C ATOM 264 OG SER A 20 -4.276 2.537 -4.322 1.00 0.00 O ATOM 0 H SER A 20 -4.239 0.438 -3.330 1.00 0.00 H new ATOM 0 HA SER A 20 -2.308 0.106 -5.503 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.895 2.523 -5.855 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.234 1.409 -6.049 1.00 0.00 H new ATOM 0 HG SER A 20 -3.805 2.475 -3.465 1.00 0.00 H new ATOM 270 N CYS A 21 -0.343 0.997 -4.405 1.00 0.00 N ATOM 271 CA CYS A 21 0.889 1.401 -3.782 1.00 0.00 C ATOM 272 C CYS A 21 1.140 2.897 -3.984 1.00 0.00 C ATOM 273 O CYS A 21 1.090 3.396 -5.112 1.00 0.00 O ATOM 274 CB CYS A 21 2.037 0.573 -4.372 1.00 0.00 C ATOM 275 SG CYS A 21 3.679 0.960 -3.702 1.00 0.00 S ATOM 0 H CYS A 21 -0.213 0.477 -5.273 1.00 0.00 H new ATOM 0 HA CYS A 21 0.826 1.224 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.830 -0.483 -4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.056 0.722 -5.452 1.00 0.00 H new ATOM 280 N ARG A 22 1.372 3.608 -2.889 1.00 0.00 N ATOM 281 CA ARG A 22 1.672 5.033 -2.918 1.00 0.00 C ATOM 282 C ARG A 22 2.803 5.261 -1.935 1.00 0.00 C ATOM 283 O ARG A 22 2.559 5.432 -0.729 1.00 0.00 O ATOM 284 CB ARG A 22 0.475 5.876 -2.475 1.00 0.00 C ATOM 285 CG ARG A 22 -0.835 5.624 -3.194 1.00 0.00 C ATOM 286 CD ARG A 22 -1.897 6.534 -2.623 1.00 0.00 C ATOM 287 NE ARG A 22 -3.226 6.323 -3.194 1.00 0.00 N ATOM 288 CZ ARG A 22 -4.294 7.070 -2.892 1.00 0.00 C ATOM 289 NH1 ARG A 22 -4.171 8.079 -2.016 1.00 0.00 N ATOM 290 NH2 ARG A 22 -5.475 6.817 -3.457 1.00 0.00 N ATOM 0 H ARG A 22 1.357 3.210 -1.950 1.00 0.00 H new ATOM 0 HA ARG A 22 1.929 5.327 -3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.316 5.709 -1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.734 6.927 -2.598 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.718 5.807 -4.262 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.132 4.582 -3.079 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.948 6.385 -1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.601 7.570 -2.788 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.346 5.562 -3.862 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.267 8.273 -1.585 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.981 8.652 -1.781 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.568 6.050 -4.123 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.286 7.390 -3.223 1.00 0.00 H new ATOM 304 N ARG A 23 4.022 5.255 -2.436 1.00 0.00 N ATOM 305 CA ARG A 23 5.224 5.236 -1.596 1.00 0.00 C ATOM 306 C ARG A 23 5.249 6.339 -0.527 1.00 0.00 C ATOM 307 O ARG A 23 4.892 7.501 -0.793 1.00 0.00 O ATOM 308 CB ARG A 23 6.509 5.251 -2.422 1.00 0.00 C ATOM 309 CG ARG A 23 6.607 4.118 -3.429 1.00 0.00 C ATOM 310 CD ARG A 23 7.988 4.044 -4.057 1.00 0.00 C ATOM 311 NE ARG A 23 8.402 5.305 -4.689 1.00 0.00 N ATOM 312 CZ ARG A 23 9.518 5.455 -5.412 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.259 4.402 -5.724 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.869 6.654 -5.840 1.00 0.00 N ATOM 0 H ARG A 23 4.218 5.263 -3.437 1.00 0.00 H new ATOM 0 HA ARG A 23 5.176 4.287 -1.061 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.578 6.201 -2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.364 5.199 -1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.380 3.172 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.859 4.259 -4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.715 3.772 -3.291 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.999 3.250 -4.803 1.00 0.00 H new ATOM 0 HE ARG A 23 7.799 6.119 -4.569 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.980 3.472 -5.413 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.109 4.522 -6.275 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.290 7.464 -5.619 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.719 6.770 -6.391 1.00 0.00 H new ATOM 328 N PRO A 24 5.680 5.989 0.695 1.00 0.00 N ATOM 329 CA PRO A 24 6.167 4.653 1.028 1.00 0.00 C ATOM 330 C PRO A 24 5.106 3.761 1.711 1.00 0.00 C ATOM 331 O PRO A 24 5.452 2.852 2.456 1.00 0.00 O ATOM 332 CB PRO A 24 7.269 4.990 2.027 1.00 0.00 C ATOM 333 CG PRO A 24 6.746 6.181 2.773 1.00 0.00 C ATOM 334 CD PRO A 24 5.757 6.877 1.860 1.00 0.00 C ATOM 0 HA PRO A 24 6.469 4.087 0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.465 4.155 2.699 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.207 5.219 1.521 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.264 5.873 3.701 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.560 6.854 3.044 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.785 6.996 2.338 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.100 7.874 1.583 1.00 0.00 H new ATOM 342 N VAL A 25 3.830 3.978 1.429 1.00 0.00 N ATOM 343 CA VAL A 25 2.764 3.215 2.097 1.00 0.00 C ATOM 344 C VAL A 25 1.881 2.530 1.031 1.00 0.00 C ATOM 345 O VAL A 25 1.990 2.834 -0.149 1.00 0.00 O ATOM 346 CB VAL A 25 1.872 4.154 2.990 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.971 3.369 3.948 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.708 5.161 3.755 1.00 0.00 C ATOM 0 H VAL A 25 3.501 4.666 0.752 1.00 0.00 H new ATOM 0 HA VAL A 25 3.226 2.466 2.740 1.00 0.00 H new ATOM 0 HB VAL A 25 1.224 4.698 2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.377 4.064 4.541 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.307 2.722 3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.587 2.762 4.611 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.056 5.791 4.360 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.408 4.635 4.404 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.262 5.783 3.052 1.00 0.00 H new ATOM 358 N CYS A 26 1.061 1.597 1.427 1.00 0.00 N ATOM 359 CA CYS A 26 0.139 0.992 0.514 1.00 0.00 C ATOM 360 C CYS A 26 -1.260 1.397 0.947 1.00 0.00 C ATOM 361 O CYS A 26 -1.572 1.359 2.150 1.00 0.00 O ATOM 362 CB CYS A 26 0.301 -0.523 0.523 1.00 0.00 C ATOM 363 SG CYS A 26 -0.736 -1.381 -0.683 1.00 0.00 S ATOM 0 H CYS A 26 1.014 1.239 2.381 1.00 0.00 H new ATOM 0 HA CYS A 26 0.326 1.327 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.345 -0.767 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.067 -0.897 1.520 1.00 0.00 H new ATOM 368 N TYR A 27 -2.086 1.824 0.013 1.00 0.00 N ATOM 369 CA TYR A 27 -3.410 2.304 0.344 1.00 0.00 C ATOM 370 C TYR A 27 -4.467 1.665 -0.534 1.00 0.00 C ATOM 371 O TYR A 27 -4.307 1.565 -1.743 1.00 0.00 O ATOM 372 CB TYR A 27 -3.505 3.833 0.201 1.00 0.00 C ATOM 373 CG TYR A 27 -2.683 4.646 1.187 1.00 0.00 C ATOM 374 CD1 TYR A 27 -3.142 4.876 2.474 1.00 0.00 C ATOM 375 CD2 TYR A 27 -1.473 5.208 0.820 1.00 0.00 C ATOM 376 CE1 TYR A 27 -2.423 5.637 3.367 1.00 0.00 C ATOM 377 CE2 TYR A 27 -0.741 5.970 1.708 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.226 6.182 2.983 1.00 0.00 C ATOM 379 OH TYR A 27 -0.508 6.938 3.876 1.00 0.00 O ATOM 0 H TYR A 27 -1.862 1.848 -0.982 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.590 2.027 1.383 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.197 4.104 -0.809 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.551 4.123 0.304 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.085 4.449 2.783 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.095 5.048 -0.179 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.800 5.804 4.365 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.204 6.397 1.408 1.00 0.00 H new ATOM 0 HH TYR A 27 0.317 7.251 3.450 1.00 0.00 H new ATOM 389 N LYS A 28 -5.539 1.262 0.073 1.00 0.00 N ATOM 390 CA LYS A 28 -6.665 0.707 -0.625 1.00 0.00 C ATOM 391 C LYS A 28 -7.730 1.784 -0.666 1.00 0.00 C ATOM 392 O LYS A 28 -8.280 2.154 0.384 1.00 0.00 O ATOM 393 CB LYS A 28 -7.192 -0.513 0.118 1.00 0.00 C ATOM 394 CG LYS A 28 -8.338 -1.218 -0.573 1.00 0.00 C ATOM 395 CD LYS A 28 -8.876 -2.331 0.292 1.00 0.00 C ATOM 396 CE LYS A 28 -10.077 -2.995 -0.344 1.00 0.00 C ATOM 397 NZ LYS A 28 -10.662 -4.009 0.548 1.00 0.00 N ATOM 0 H LYS A 28 -5.662 1.309 1.084 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.384 0.393 -1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.375 -1.221 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.517 -0.206 1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.132 -0.504 -0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.001 -1.622 -1.527 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.095 -3.073 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.153 -1.933 1.268 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.827 -2.242 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.782 -3.461 -1.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.484 -4.447 0.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.952 -4.740 0.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.965 -3.558 1.435 1.00 0.00 H new ATOM 411 N ASN A 29 -7.956 2.342 -1.853 1.00 0.00 N ATOM 412 CA ASN A 29 -8.905 3.473 -2.086 1.00 0.00 C ATOM 413 C ASN A 29 -8.368 4.756 -1.475 1.00 0.00 C ATOM 414 O ASN A 29 -9.038 5.787 -1.460 1.00 0.00 O ATOM 415 CB ASN A 29 -10.333 3.203 -1.538 1.00 0.00 C ATOM 416 CG ASN A 29 -11.030 2.022 -2.173 1.00 0.00 C ATOM 417 OD1 ASN A 29 -10.913 0.891 -1.696 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.780 2.265 -3.213 1.00 0.00 N ATOM 0 H ASN A 29 -7.488 2.030 -2.704 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.987 3.575 -3.168 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.271 3.038 -0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.942 4.094 -1.690 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.294 1.506 -3.659 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.852 3.214 -3.579 1.00 0.00 H new TER 425 ASN A 29