USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0565 K(o=-0.057,f=-1.6!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.034) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -90:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -0.0704 (180deg=-0.48) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 6.831 7.954 -0.440 1.00 0.00 N ATOM 19 CA CYS A 2 5.948 6.743 -0.397 1.00 0.00 C ATOM 20 C CYS A 2 5.507 6.439 1.042 1.00 0.00 C ATOM 21 O CYS A 2 6.066 6.952 1.995 1.00 0.00 O ATOM 22 CB CYS A 2 6.802 5.598 -0.952 1.00 0.00 C ATOM 23 SG CYS A 2 8.236 5.317 0.120 1.00 0.00 S ATOM 0 HA CYS A 2 5.037 6.889 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.205 4.689 -1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.134 5.838 -1.962 1.00 0.00 H new ATOM 28 N LEU A 3 4.505 5.607 1.203 1.00 0.00 N ATOM 29 CA LEU A 3 4.018 5.265 2.576 1.00 0.00 C ATOM 30 C LEU A 3 4.618 3.935 3.042 1.00 0.00 C ATOM 31 O LEU A 3 4.966 3.084 2.244 1.00 0.00 O ATOM 32 CB LEU A 3 2.495 5.150 2.455 1.00 0.00 C ATOM 33 CG LEU A 3 1.883 6.538 2.230 1.00 0.00 C ATOM 34 CD1 LEU A 3 0.401 6.391 1.875 1.00 0.00 C ATOM 35 CD2 LEU A 3 2.019 7.375 3.506 1.00 0.00 C ATOM 0 H LEU A 3 4.004 5.150 0.441 1.00 0.00 H new ATOM 0 HA LEU A 3 4.310 6.019 3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.236 4.490 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.082 4.703 3.360 1.00 0.00 H new ATOM 0 HG LEU A 3 2.407 7.035 1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.034 7.377 1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.302 5.799 0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.121 5.892 2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.583 8.361 3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.497 6.879 4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.074 7.482 3.760 1.00 0.00 H new ATOM 47 N GLY A 4 4.737 3.752 4.334 1.00 0.00 N ATOM 48 CA GLY A 4 5.312 2.483 4.869 1.00 0.00 C ATOM 49 C GLY A 4 4.234 1.394 4.894 1.00 0.00 C ATOM 50 O GLY A 4 3.237 1.477 4.202 1.00 0.00 O ATOM 0 H GLY A 4 4.459 4.431 5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.150 2.163 4.250 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.702 2.645 5.874 1.00 0.00 H new ATOM 54 N PHE A 5 4.433 0.370 5.686 1.00 0.00 N ATOM 55 CA PHE A 5 3.426 -0.731 5.760 1.00 0.00 C ATOM 56 C PHE A 5 2.277 -0.342 6.699 1.00 0.00 C ATOM 57 O PHE A 5 2.490 0.226 7.755 1.00 0.00 O ATOM 58 CB PHE A 5 4.192 -1.939 6.314 1.00 0.00 C ATOM 59 CG PHE A 5 3.222 -3.046 6.664 1.00 0.00 C ATOM 60 CD1 PHE A 5 2.405 -3.605 5.672 1.00 0.00 C ATOM 61 CD2 PHE A 5 3.136 -3.508 7.983 1.00 0.00 C ATOM 62 CE1 PHE A 5 1.505 -4.625 6.000 1.00 0.00 C ATOM 63 CE2 PHE A 5 2.234 -4.528 8.310 1.00 0.00 C ATOM 64 CZ PHE A 5 1.419 -5.087 7.319 1.00 0.00 C ATOM 0 H PHE A 5 5.250 0.250 6.285 1.00 0.00 H new ATOM 0 HA PHE A 5 2.980 -0.945 4.789 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.912 -2.294 5.576 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.759 -1.647 7.198 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.470 -3.249 4.655 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.765 -3.078 8.748 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.876 -5.056 5.235 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.167 -4.884 9.328 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.724 -5.874 7.571 1.00 0.00 H new ATOM 74 N GLY A 6 1.063 -0.651 6.317 1.00 0.00 N ATOM 75 CA GLY A 6 -0.113 -0.313 7.172 1.00 0.00 C ATOM 76 C GLY A 6 -0.353 1.199 7.163 1.00 0.00 C ATOM 77 O GLY A 6 -0.671 1.789 8.177 1.00 0.00 O ATOM 0 H GLY A 6 0.836 -1.126 5.443 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.999 -0.832 6.807 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.059 -0.656 8.192 1.00 0.00 H new ATOM 81 N LYS A 7 -0.210 1.828 6.023 1.00 0.00 N ATOM 82 CA LYS A 7 -0.438 3.301 5.939 1.00 0.00 C ATOM 83 C LYS A 7 -1.722 3.581 5.153 1.00 0.00 C ATOM 84 O LYS A 7 -1.987 2.958 4.142 1.00 0.00 O ATOM 85 CB LYS A 7 0.784 3.856 5.203 1.00 0.00 C ATOM 86 CG LYS A 7 1.550 4.807 6.127 1.00 0.00 C ATOM 87 CD LYS A 7 2.317 3.999 7.178 1.00 0.00 C ATOM 88 CE LYS A 7 3.053 4.956 8.123 1.00 0.00 C ATOM 89 NZ LYS A 7 4.485 4.544 8.064 1.00 0.00 N ATOM 0 H LYS A 7 0.056 1.382 5.145 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.556 3.762 6.920 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.433 3.039 4.886 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.470 4.382 4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.243 5.415 5.545 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.857 5.492 6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.628 3.371 7.743 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.029 3.333 6.691 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.929 5.992 7.808 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.664 4.882 9.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.048 5.157 8.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.575 3.556 8.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.831 4.632 7.087 1.00 0.00 H new ATOM 103 N GLY A 8 -2.524 4.507 5.618 1.00 0.00 N ATOM 104 CA GLY A 8 -3.801 4.827 4.912 1.00 0.00 C ATOM 105 C GLY A 8 -3.507 5.400 3.522 1.00 0.00 C ATOM 106 O GLY A 8 -2.883 6.435 3.387 1.00 0.00 O ATOM 0 H GLY A 8 -2.348 5.056 6.459 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.410 3.928 4.821 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.377 5.545 5.495 1.00 0.00 H new ATOM 110 N CYS A 9 -3.961 4.732 2.490 1.00 0.00 N ATOM 111 CA CYS A 9 -3.723 5.229 1.099 1.00 0.00 C ATOM 112 C CYS A 9 -4.959 4.973 0.227 1.00 0.00 C ATOM 113 O CYS A 9 -5.948 4.427 0.682 1.00 0.00 O ATOM 114 CB CYS A 9 -2.521 4.430 0.582 1.00 0.00 C ATOM 115 SG CYS A 9 -2.846 2.654 0.736 1.00 0.00 S ATOM 0 H CYS A 9 -4.488 3.861 2.551 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.533 6.302 1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.326 4.684 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.627 4.695 1.147 1.00 0.00 H new ATOM 120 N ASN A 10 -4.909 5.359 -1.024 1.00 0.00 N ATOM 121 CA ASN A 10 -6.079 5.134 -1.927 1.00 0.00 C ATOM 122 C ASN A 10 -5.815 3.936 -2.848 1.00 0.00 C ATOM 123 O ASN A 10 -4.722 3.780 -3.360 1.00 0.00 O ATOM 124 CB ASN A 10 -6.211 6.421 -2.747 1.00 0.00 C ATOM 125 CG ASN A 10 -6.871 7.515 -1.901 1.00 0.00 C ATOM 126 OD1 ASN A 10 -7.661 7.231 -1.021 1.00 0.00 O ATOM 127 ND2 ASN A 10 -6.579 8.767 -2.134 1.00 0.00 N ATOM 0 H ASN A 10 -4.109 5.820 -1.458 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.990 4.914 -1.370 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.228 6.752 -3.081 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.805 6.233 -3.641 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.013 9.504 -1.578 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.917 9.007 -2.872 1.00 0.00 H new ATOM 134 N PRO A 11 -6.833 3.127 -3.033 1.00 0.00 N ATOM 135 CA PRO A 11 -6.709 1.931 -3.909 1.00 0.00 C ATOM 136 C PRO A 11 -6.563 2.354 -5.378 1.00 0.00 C ATOM 137 O PRO A 11 -5.787 1.781 -6.118 1.00 0.00 O ATOM 138 CB PRO A 11 -8.017 1.176 -3.671 1.00 0.00 C ATOM 139 CG PRO A 11 -8.983 2.217 -3.206 1.00 0.00 C ATOM 140 CD PRO A 11 -8.180 3.246 -2.456 1.00 0.00 C ATOM 0 HA PRO A 11 -5.832 1.322 -3.689 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.366 0.693 -4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.891 0.392 -2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.500 2.670 -4.051 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.746 1.778 -2.564 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.587 4.248 -2.592 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.175 3.047 -1.384 1.00 0.00 H new ATOM 148 N SER A 12 -7.292 3.361 -5.799 1.00 0.00 N ATOM 149 CA SER A 12 -7.183 3.832 -7.216 1.00 0.00 C ATOM 150 C SER A 12 -5.819 4.499 -7.446 1.00 0.00 C ATOM 151 O SER A 12 -5.271 4.447 -8.532 1.00 0.00 O ATOM 152 CB SER A 12 -8.311 4.850 -7.388 1.00 0.00 C ATOM 153 OG SER A 12 -9.559 4.170 -7.404 1.00 0.00 O ATOM 0 H SER A 12 -7.957 3.876 -5.222 1.00 0.00 H new ATOM 0 HA SER A 12 -7.264 3.012 -7.930 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.289 5.575 -6.574 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.175 5.407 -8.315 1.00 0.00 H new ATOM 0 HG SER A 12 -10.284 4.820 -7.512 1.00 0.00 H new ATOM 159 N ASN A 13 -5.270 5.115 -6.426 1.00 0.00 N ATOM 160 CA ASN A 13 -3.941 5.780 -6.559 1.00 0.00 C ATOM 161 C ASN A 13 -3.003 5.250 -5.470 1.00 0.00 C ATOM 162 O ASN A 13 -2.783 5.890 -4.458 1.00 0.00 O ATOM 163 CB ASN A 13 -4.219 7.275 -6.367 1.00 0.00 C ATOM 164 CG ASN A 13 -4.726 7.877 -7.681 1.00 0.00 C ATOM 165 OD1 ASN A 13 -3.950 8.365 -8.477 1.00 0.00 O ATOM 166 ND2 ASN A 13 -6.006 7.864 -7.943 1.00 0.00 N ATOM 0 H ASN A 13 -5.692 5.184 -5.500 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.463 5.589 -7.520 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.959 7.419 -5.580 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.311 7.786 -6.048 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.352 8.263 -8.815 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.659 7.454 -7.275 1.00 0.00 H new ATOM 173 N ASP A 14 -2.466 4.070 -5.671 1.00 0.00 N ATOM 174 CA ASP A 14 -1.547 3.458 -4.657 1.00 0.00 C ATOM 175 C ASP A 14 -0.473 4.460 -4.210 1.00 0.00 C ATOM 176 O ASP A 14 0.236 5.029 -5.019 1.00 0.00 O ATOM 177 CB ASP A 14 -0.907 2.261 -5.373 1.00 0.00 C ATOM 178 CG ASP A 14 0.354 1.810 -4.621 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.218 1.306 -3.518 1.00 0.00 O ATOM 180 OD2 ASP A 14 1.433 1.979 -5.163 1.00 0.00 O ATOM 0 H ASP A 14 -2.626 3.499 -6.501 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.081 3.160 -3.754 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.620 1.438 -5.431 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.651 2.534 -6.397 1.00 0.00 H new ATOM 185 N GLN A 15 -0.350 4.664 -2.922 1.00 0.00 N ATOM 186 CA GLN A 15 0.677 5.616 -2.395 1.00 0.00 C ATOM 187 C GLN A 15 1.674 4.877 -1.486 1.00 0.00 C ATOM 188 O GLN A 15 2.313 5.476 -0.643 1.00 0.00 O ATOM 189 CB GLN A 15 -0.119 6.647 -1.587 1.00 0.00 C ATOM 190 CG GLN A 15 -0.801 7.641 -2.535 1.00 0.00 C ATOM 191 CD GLN A 15 -2.142 8.083 -1.939 1.00 0.00 C ATOM 192 OE1 GLN A 15 -3.182 7.866 -2.527 1.00 0.00 O ATOM 193 NE2 GLN A 15 -2.163 8.703 -0.788 1.00 0.00 N ATOM 0 H GLN A 15 -0.920 4.209 -2.209 1.00 0.00 H new ATOM 0 HA GLN A 15 1.258 6.079 -3.193 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.867 6.143 -0.975 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.545 7.179 -0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.159 8.507 -2.693 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.959 7.179 -3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.291 8.887 -0.292 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.051 9.003 -0.386 1.00 0.00 H new ATOM 202 N CYS A 16 1.810 3.580 -1.649 1.00 0.00 N ATOM 203 CA CYS A 16 2.759 2.805 -0.788 1.00 0.00 C ATOM 204 C CYS A 16 4.157 2.762 -1.421 1.00 0.00 C ATOM 205 O CYS A 16 4.338 3.100 -2.577 1.00 0.00 O ATOM 206 CB CYS A 16 2.164 1.397 -0.705 1.00 0.00 C ATOM 207 SG CYS A 16 0.512 1.478 0.032 1.00 0.00 S ATOM 0 H CYS A 16 1.305 3.027 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 16 2.877 3.259 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.108 0.956 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.809 0.753 -0.107 1.00 0.00 H new ATOM 212 N CYS A 17 5.146 2.348 -0.665 1.00 0.00 N ATOM 213 CA CYS A 17 6.539 2.282 -1.208 1.00 0.00 C ATOM 214 C CYS A 17 6.777 0.950 -1.929 1.00 0.00 C ATOM 215 O CYS A 17 6.372 -0.100 -1.465 1.00 0.00 O ATOM 216 CB CYS A 17 7.454 2.397 0.015 1.00 0.00 C ATOM 217 SG CYS A 17 8.864 3.462 -0.379 1.00 0.00 S ATOM 0 H CYS A 17 5.048 2.053 0.306 1.00 0.00 H new ATOM 0 HA CYS A 17 6.727 3.071 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.900 2.808 0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.804 1.409 0.314 1.00 0.00 H new ATOM 222 N LYS A 18 7.442 0.990 -3.056 1.00 0.00 N ATOM 223 CA LYS A 18 7.726 -0.270 -3.812 1.00 0.00 C ATOM 224 C LYS A 18 8.976 -0.959 -3.247 1.00 0.00 C ATOM 225 O LYS A 18 9.132 -2.161 -3.359 1.00 0.00 O ATOM 226 CB LYS A 18 7.967 0.174 -5.258 1.00 0.00 C ATOM 227 CG LYS A 18 7.828 -1.032 -6.190 1.00 0.00 C ATOM 228 CD LYS A 18 8.690 -0.820 -7.437 1.00 0.00 C ATOM 229 CE LYS A 18 7.787 -0.662 -8.664 1.00 0.00 C ATOM 230 NZ LYS A 18 7.811 0.795 -8.983 1.00 0.00 N ATOM 0 H LYS A 18 7.801 1.842 -3.487 1.00 0.00 H new ATOM 0 HA LYS A 18 6.907 -0.985 -3.738 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.251 0.947 -5.537 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.961 0.610 -5.355 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.136 -1.941 -5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.785 -1.165 -6.475 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.313 0.066 -7.315 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.363 -1.666 -7.575 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.154 -1.255 -9.502 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.773 -1.002 -8.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.213 0.978 -9.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.449 1.334 -8.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.787 1.090 -9.187 1.00 0.00 H new ATOM 244 N SER A 19 9.866 -0.205 -2.643 1.00 0.00 N ATOM 245 CA SER A 19 11.110 -0.807 -2.066 1.00 0.00 C ATOM 246 C SER A 19 10.758 -1.843 -0.988 1.00 0.00 C ATOM 247 O SER A 19 11.399 -2.871 -0.876 1.00 0.00 O ATOM 248 CB SER A 19 11.869 0.370 -1.453 1.00 0.00 C ATOM 249 OG SER A 19 13.183 -0.046 -1.104 1.00 0.00 O ATOM 0 H SER A 19 9.783 0.805 -2.525 1.00 0.00 H new ATOM 0 HA SER A 19 11.701 -1.329 -2.819 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.914 1.197 -2.162 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.345 0.735 -0.570 1.00 0.00 H new ATOM 0 HG SER A 19 13.672 0.708 -0.712 1.00 0.00 H new ATOM 255 N SER A 20 9.740 -1.582 -0.201 1.00 0.00 N ATOM 256 CA SER A 20 9.341 -2.553 0.864 1.00 0.00 C ATOM 257 C SER A 20 8.190 -3.452 0.378 1.00 0.00 C ATOM 258 O SER A 20 7.490 -4.049 1.173 1.00 0.00 O ATOM 259 CB SER A 20 8.886 -1.687 2.041 1.00 0.00 C ATOM 260 OG SER A 20 10.025 -1.125 2.680 1.00 0.00 O ATOM 0 H SER A 20 9.169 -0.738 -0.252 1.00 0.00 H new ATOM 0 HA SER A 20 10.161 -3.218 1.137 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.224 -0.895 1.690 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.316 -2.288 2.750 1.00 0.00 H new ATOM 0 HG SER A 20 9.736 -0.568 3.433 1.00 0.00 H new ATOM 266 N ASN A 21 7.997 -3.557 -0.922 1.00 0.00 N ATOM 267 CA ASN A 21 6.899 -4.419 -1.473 1.00 0.00 C ATOM 268 C ASN A 21 5.559 -4.088 -0.796 1.00 0.00 C ATOM 269 O ASN A 21 4.942 -4.933 -0.173 1.00 0.00 O ATOM 270 CB ASN A 21 7.327 -5.862 -1.167 1.00 0.00 C ATOM 271 CG ASN A 21 8.729 -6.121 -1.730 1.00 0.00 C ATOM 272 OD1 ASN A 21 9.660 -6.357 -0.985 1.00 0.00 O ATOM 273 ND2 ASN A 21 8.922 -6.084 -3.021 1.00 0.00 N ATOM 0 H ASN A 21 8.558 -3.078 -1.627 1.00 0.00 H new ATOM 0 HA ASN A 21 6.752 -4.260 -2.541 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.321 -6.032 -0.090 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.615 -6.562 -1.604 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.853 -6.253 -3.403 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.142 -5.886 -3.648 1.00 0.00 H new ATOM 280 N LEU A 22 5.109 -2.860 -0.912 1.00 0.00 N ATOM 281 CA LEU A 22 3.813 -2.468 -0.274 1.00 0.00 C ATOM 282 C LEU A 22 2.827 -1.948 -1.326 1.00 0.00 C ATOM 283 O LEU A 22 3.180 -1.163 -2.188 1.00 0.00 O ATOM 284 CB LEU A 22 4.169 -1.354 0.715 1.00 0.00 C ATOM 285 CG LEU A 22 4.995 -1.930 1.868 1.00 0.00 C ATOM 286 CD1 LEU A 22 5.630 -0.785 2.658 1.00 0.00 C ATOM 287 CD2 LEU A 22 4.086 -2.746 2.792 1.00 0.00 C ATOM 0 H LEU A 22 5.583 -2.114 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 22 3.334 -3.315 0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.732 -0.571 0.208 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.260 -0.894 1.101 1.00 0.00 H new ATOM 0 HG LEU A 22 5.777 -2.575 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.219 -1.193 3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.277 -0.205 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.847 -0.140 3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.675 -3.156 3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.303 -2.102 3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.632 -3.561 2.229 1.00 0.00 H new ATOM 299 N VAL A 23 1.592 -2.379 -1.253 1.00 0.00 N ATOM 300 CA VAL A 23 0.565 -1.915 -2.238 1.00 0.00 C ATOM 301 C VAL A 23 -0.713 -1.490 -1.505 1.00 0.00 C ATOM 302 O VAL A 23 -1.056 -2.039 -0.474 1.00 0.00 O ATOM 303 CB VAL A 23 0.291 -3.120 -3.151 1.00 0.00 C ATOM 304 CG1 VAL A 23 1.579 -3.522 -3.874 1.00 0.00 C ATOM 305 CG2 VAL A 23 -0.217 -4.305 -2.319 1.00 0.00 C ATOM 0 H VAL A 23 1.249 -3.035 -0.551 1.00 0.00 H new ATOM 0 HA VAL A 23 0.909 -1.053 -2.810 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.468 -2.844 -3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.382 -4.377 -4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.934 -2.686 -4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.339 -3.790 -3.141 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.409 -5.154 -2.975 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.535 -4.580 -1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.139 -4.024 -1.811 1.00 0.00 H new ATOM 315 N CYS A 24 -1.420 -0.519 -2.029 1.00 0.00 N ATOM 316 CA CYS A 24 -2.675 -0.065 -1.358 1.00 0.00 C ATOM 317 C CYS A 24 -3.807 -1.062 -1.625 1.00 0.00 C ATOM 318 O CYS A 24 -4.185 -1.302 -2.757 1.00 0.00 O ATOM 319 CB CYS A 24 -2.999 1.300 -1.969 1.00 0.00 C ATOM 320 SG CYS A 24 -4.054 2.227 -0.827 1.00 0.00 S ATOM 0 H CYS A 24 -1.183 -0.024 -2.889 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.558 0.001 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.080 1.852 -2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.503 1.173 -2.927 1.00 0.00 H new ATOM 325 N SER A 25 -4.341 -1.648 -0.584 1.00 0.00 N ATOM 326 CA SER A 25 -5.446 -2.640 -0.755 1.00 0.00 C ATOM 327 C SER A 25 -6.794 -1.926 -0.917 1.00 0.00 C ATOM 328 O SER A 25 -6.927 -0.753 -0.621 1.00 0.00 O ATOM 329 CB SER A 25 -5.433 -3.472 0.530 1.00 0.00 C ATOM 330 OG SER A 25 -4.222 -4.215 0.596 1.00 0.00 O ATOM 0 H SER A 25 -4.058 -1.481 0.382 1.00 0.00 H new ATOM 0 HA SER A 25 -5.309 -3.254 -1.645 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.521 -2.821 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.289 -4.147 0.549 1.00 0.00 H new ATOM 0 HG SER A 25 -4.348 -5.086 0.164 1.00 0.00 H new ATOM 336 N ARG A 26 -7.794 -2.632 -1.382 1.00 0.00 N ATOM 337 CA ARG A 26 -9.142 -2.008 -1.563 1.00 0.00 C ATOM 338 C ARG A 26 -10.022 -2.290 -0.340 1.00 0.00 C ATOM 339 O ARG A 26 -10.762 -1.436 0.109 1.00 0.00 O ATOM 340 CB ARG A 26 -9.727 -2.673 -2.811 1.00 0.00 C ATOM 341 CG ARG A 26 -9.202 -1.963 -4.061 1.00 0.00 C ATOM 342 CD ARG A 26 -9.011 -2.981 -5.189 1.00 0.00 C ATOM 343 NE ARG A 26 -9.779 -2.430 -6.341 1.00 0.00 N ATOM 344 CZ ARG A 26 -10.657 -3.176 -6.957 1.00 0.00 C ATOM 345 NH1 ARG A 26 -11.849 -3.340 -6.445 1.00 0.00 N ATOM 346 NH2 ARG A 26 -10.343 -3.756 -8.086 1.00 0.00 N ATOM 0 H ARG A 26 -7.736 -3.616 -1.645 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.084 -0.925 -1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.453 -3.728 -2.837 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.816 -2.627 -2.784 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.902 -1.188 -4.372 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.256 -1.468 -3.840 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.957 -3.100 -5.439 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.383 -3.964 -4.901 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.619 -1.471 -6.649 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.093 -2.886 -5.565 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.535 -3.922 -6.926 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.413 -3.626 -8.485 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.028 -4.339 -8.568 1.00 0.00 H new ATOM 360 N LYS A 27 -9.941 -3.482 0.203 1.00 0.00 N ATOM 361 CA LYS A 27 -10.766 -3.825 1.403 1.00 0.00 C ATOM 362 C LYS A 27 -10.231 -3.091 2.640 1.00 0.00 C ATOM 363 O LYS A 27 -10.987 -2.535 3.415 1.00 0.00 O ATOM 364 CB LYS A 27 -10.618 -5.340 1.576 1.00 0.00 C ATOM 365 CG LYS A 27 -11.848 -6.047 1.002 1.00 0.00 C ATOM 366 CD LYS A 27 -11.546 -7.539 0.822 1.00 0.00 C ATOM 367 CE LYS A 27 -12.126 -8.331 2.000 1.00 0.00 C ATOM 368 NZ LYS A 27 -11.056 -8.332 3.041 1.00 0.00 N ATOM 0 H LYS A 27 -9.338 -4.232 -0.134 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.808 -3.531 1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.717 -5.687 1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.505 -5.586 2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.700 -5.916 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.122 -5.603 0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.975 -7.896 -0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.469 -7.697 0.760 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.038 -7.867 2.375 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.385 -9.347 1.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.225 -9.109 3.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.130 -8.462 2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.067 -7.426 3.551 1.00 0.00 H new ATOM 382 N HIS A 28 -8.933 -3.090 2.827 1.00 0.00 N ATOM 383 CA HIS A 28 -8.337 -2.397 4.013 1.00 0.00 C ATOM 384 C HIS A 28 -7.971 -0.946 3.672 1.00 0.00 C ATOM 385 O HIS A 28 -7.836 -0.118 4.554 1.00 0.00 O ATOM 386 CB HIS A 28 -7.071 -3.189 4.353 1.00 0.00 C ATOM 387 CG HIS A 28 -7.427 -4.609 4.700 1.00 0.00 C ATOM 388 ND1 HIS A 28 -8.577 -4.936 5.404 1.00 0.00 N ATOM 389 CD2 HIS A 28 -6.794 -5.800 4.444 1.00 0.00 C ATOM 390 CE1 HIS A 28 -8.599 -6.273 5.544 1.00 0.00 C ATOM 391 NE2 HIS A 28 -7.535 -6.849 4.978 1.00 0.00 N ATOM 0 H HIS A 28 -8.259 -3.540 2.208 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.039 -2.361 4.846 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -6.385 -3.174 3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.554 -2.721 5.190 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.862 -5.906 3.909 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.382 -6.816 6.053 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -7.314 -7.844 4.945 1.00 0.00 H new ATOM 399 N ARG A 29 -7.801 -0.634 2.405 1.00 0.00 N ATOM 400 CA ARG A 29 -7.435 0.762 2.002 1.00 0.00 C ATOM 401 C ARG A 29 -6.121 1.188 2.679 1.00 0.00 C ATOM 402 O ARG A 29 -5.998 2.289 3.186 1.00 0.00 O ATOM 403 CB ARG A 29 -8.605 1.635 2.469 1.00 0.00 C ATOM 404 CG ARG A 29 -8.678 2.895 1.606 1.00 0.00 C ATOM 405 CD ARG A 29 -9.829 3.781 2.090 1.00 0.00 C ATOM 406 NE ARG A 29 -9.293 5.172 2.044 1.00 0.00 N ATOM 407 CZ ARG A 29 -9.850 6.110 2.762 1.00 0.00 C ATOM 408 NH1 ARG A 29 -9.659 6.143 4.056 1.00 0.00 N ATOM 409 NH2 ARG A 29 -10.599 7.013 2.185 1.00 0.00 N ATOM 0 H ARG A 29 -7.901 -1.291 1.631 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.272 0.852 0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.539 1.078 2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.475 1.906 3.517 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.737 3.441 1.662 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.828 2.624 0.561 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.705 3.674 1.450 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.137 3.510 3.100 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.492 5.391 1.452 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.075 5.436 4.504 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.094 6.875 4.617 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.747 6.984 1.176 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.035 7.747 2.744 1.00 0.00 H new ATOM 423 N TRP A 30 -5.137 0.319 2.684 1.00 0.00 N ATOM 424 CA TRP A 30 -3.826 0.662 3.321 1.00 0.00 C ATOM 425 C TRP A 30 -2.674 -0.078 2.620 1.00 0.00 C ATOM 426 O TRP A 30 -2.886 -0.843 1.698 1.00 0.00 O ATOM 427 CB TRP A 30 -3.966 0.239 4.799 1.00 0.00 C ATOM 428 CG TRP A 30 -3.811 -1.251 4.976 1.00 0.00 C ATOM 429 CD1 TRP A 30 -4.012 -2.188 4.018 1.00 0.00 C ATOM 430 CD2 TRP A 30 -3.435 -1.982 6.182 1.00 0.00 C ATOM 431 NE1 TRP A 30 -3.772 -3.439 4.555 1.00 0.00 N ATOM 432 CE2 TRP A 30 -3.417 -3.365 5.885 1.00 0.00 C ATOM 433 CE3 TRP A 30 -3.109 -1.582 7.491 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -3.086 -4.317 6.850 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -2.777 -2.538 8.465 1.00 0.00 C ATOM 436 CH2 TRP A 30 -2.765 -3.902 8.145 1.00 0.00 C ATOM 0 H TRP A 30 -5.186 -0.614 2.274 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.592 1.723 3.239 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.215 0.755 5.397 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.941 0.549 5.174 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.311 -1.990 2.999 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.848 -4.311 4.031 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.114 -0.533 7.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.078 -5.367 6.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.529 -2.220 9.467 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.508 -4.632 8.898 1.00 0.00 H new ATOM 447 N CYS A 31 -1.457 0.147 3.047 1.00 0.00 N ATOM 448 CA CYS A 31 -0.297 -0.541 2.400 1.00 0.00 C ATOM 449 C CYS A 31 -0.168 -1.973 2.929 1.00 0.00 C ATOM 450 O CYS A 31 -0.033 -2.197 4.117 1.00 0.00 O ATOM 451 CB CYS A 31 0.935 0.283 2.780 1.00 0.00 C ATOM 452 SG CYS A 31 0.856 1.904 1.977 1.00 0.00 S ATOM 0 H CYS A 31 -1.216 0.775 3.813 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.417 -0.608 1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.984 0.404 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.842 -0.240 2.477 1.00 0.00 H new ATOM 457 N LYS A 32 -0.207 -2.939 2.048 1.00 0.00 N ATOM 458 CA LYS A 32 -0.086 -4.363 2.478 1.00 0.00 C ATOM 459 C LYS A 32 1.181 -4.985 1.880 1.00 0.00 C ATOM 460 O LYS A 32 1.507 -4.763 0.729 1.00 0.00 O ATOM 461 CB LYS A 32 -1.337 -5.049 1.926 1.00 0.00 C ATOM 462 CG LYS A 32 -1.448 -6.461 2.507 1.00 0.00 C ATOM 463 CD LYS A 32 -2.869 -6.989 2.302 1.00 0.00 C ATOM 464 CE LYS A 32 -2.847 -8.519 2.242 1.00 0.00 C ATOM 465 NZ LYS A 32 -2.854 -8.967 3.665 1.00 0.00 N ATOM 0 H LYS A 32 -0.318 -2.801 1.044 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.011 -4.467 3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.224 -4.469 2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.288 -5.095 0.838 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.730 -7.122 2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.203 -6.449 3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.512 -6.657 3.117 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.288 -6.585 1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.713 -8.904 1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.961 -8.880 1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.840 -10.006 3.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.015 -8.592 4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.712 -8.616 4.135 1.00 0.00 H new ATOM 479 N TYR A 33 1.893 -5.765 2.654 1.00 0.00 N ATOM 480 CA TYR A 33 3.137 -6.406 2.132 1.00 0.00 C ATOM 481 C TYR A 33 2.777 -7.561 1.191 1.00 0.00 C ATOM 482 O TYR A 33 1.995 -8.428 1.532 1.00 0.00 O ATOM 483 CB TYR A 33 3.876 -6.928 3.368 1.00 0.00 C ATOM 484 CG TYR A 33 5.367 -6.811 3.148 1.00 0.00 C ATOM 485 CD1 TYR A 33 6.007 -7.648 2.225 1.00 0.00 C ATOM 486 CD2 TYR A 33 6.108 -5.865 3.866 1.00 0.00 C ATOM 487 CE1 TYR A 33 7.387 -7.539 2.021 1.00 0.00 C ATOM 488 CE2 TYR A 33 7.489 -5.756 3.662 1.00 0.00 C ATOM 489 CZ TYR A 33 8.129 -6.593 2.739 1.00 0.00 C ATOM 490 OH TYR A 33 9.490 -6.486 2.537 1.00 0.00 O ATOM 0 H TYR A 33 1.666 -5.985 3.624 1.00 0.00 H new ATOM 0 HA TYR A 33 3.751 -5.708 1.563 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.581 -6.358 4.249 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.605 -7.967 3.555 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.435 -8.378 1.671 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.615 -5.219 4.577 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.880 -8.185 1.309 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.061 -5.027 4.216 1.00 0.00 H new ATOM 0 HH TYR A 33 9.852 -5.781 3.113 1.00 0.00 H new