USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 12 SER OG : rot 90:sc= 0.016 USER MOD Set 1.2: A 13 ASN : amide:sc= 0.155 X(o=0.17,f=-0.15) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) 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 21 ASN : amide:sc= -0.0367 K(o=-0.037,f=-1.3) USER MOD Single : A 25 SER OG : rot 157:sc= -0.472 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.335 5.174 0.265 1.00 0.00 N ATOM 19 CA CYS A 2 8.032 4.572 -0.161 1.00 0.00 C ATOM 20 C CYS A 2 7.219 4.123 1.063 1.00 0.00 C ATOM 21 O CYS A 2 7.740 4.009 2.158 1.00 0.00 O ATOM 22 CB CYS A 2 8.420 3.367 -1.023 1.00 0.00 C ATOM 23 SG CYS A 2 9.319 2.160 -0.014 1.00 0.00 S ATOM 0 HA CYS A 2 7.409 5.282 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.527 2.908 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.040 3.690 -1.859 1.00 0.00 H new ATOM 28 N LEU A 3 5.945 3.868 0.881 1.00 0.00 N ATOM 29 CA LEU A 3 5.091 3.427 2.031 1.00 0.00 C ATOM 30 C LEU A 3 5.029 1.895 2.088 1.00 0.00 C ATOM 31 O LEU A 3 4.578 1.250 1.161 1.00 0.00 O ATOM 32 CB LEU A 3 3.700 4.011 1.753 1.00 0.00 C ATOM 33 CG LEU A 3 3.765 5.543 1.770 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.458 6.114 1.216 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.966 6.033 3.208 1.00 0.00 C ATOM 0 H LEU A 3 5.460 3.946 -0.013 1.00 0.00 H new ATOM 0 HA LEU A 3 5.487 3.767 2.988 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.337 3.664 0.785 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.992 3.660 2.504 1.00 0.00 H new ATOM 0 HG LEU A 3 4.600 5.877 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.503 7.203 1.228 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.315 5.768 0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.624 5.779 1.833 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.012 7.122 3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.132 5.699 3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.897 5.627 3.604 1.00 0.00 H new ATOM 47 N GLY A 4 5.483 1.312 3.171 1.00 0.00 N ATOM 48 CA GLY A 4 5.458 -0.177 3.294 1.00 0.00 C ATOM 49 C GLY A 4 4.327 -0.610 4.235 1.00 0.00 C ATOM 50 O GLY A 4 3.363 0.106 4.435 1.00 0.00 O ATOM 0 H GLY A 4 5.870 1.805 3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.317 -0.628 2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.415 -0.534 3.675 1.00 0.00 H new ATOM 54 N PHE A 5 4.442 -1.785 4.810 1.00 0.00 N ATOM 55 CA PHE A 5 3.380 -2.291 5.739 1.00 0.00 C ATOM 56 C PHE A 5 3.230 -1.364 6.953 1.00 0.00 C ATOM 57 O PHE A 5 4.205 -0.910 7.522 1.00 0.00 O ATOM 58 CB PHE A 5 3.867 -3.675 6.183 1.00 0.00 C ATOM 59 CG PHE A 5 2.697 -4.496 6.675 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.932 -5.239 5.767 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.379 -4.516 8.039 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.850 -6.001 6.224 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.297 -5.278 8.494 1.00 0.00 C ATOM 64 CZ PHE A 5 0.533 -6.021 7.587 1.00 0.00 C ATOM 0 H PHE A 5 5.230 -2.418 4.675 1.00 0.00 H new ATOM 0 HA PHE A 5 2.404 -2.332 5.255 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.355 -4.183 5.351 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.610 -3.573 6.974 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.177 -5.224 4.715 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.969 -3.943 8.739 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.260 -6.574 5.524 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.051 -5.293 9.546 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.301 -6.610 7.939 1.00 0.00 H new ATOM 74 N GLY A 6 2.011 -1.084 7.348 1.00 0.00 N ATOM 75 CA GLY A 6 1.784 -0.188 8.522 1.00 0.00 C ATOM 76 C GLY A 6 1.360 1.201 8.036 1.00 0.00 C ATOM 77 O GLY A 6 0.384 1.758 8.504 1.00 0.00 O ATOM 0 H GLY A 6 1.163 -1.439 6.906 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.014 -0.608 9.169 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.695 -0.114 9.117 1.00 0.00 H new ATOM 81 N LYS A 7 2.085 1.763 7.098 1.00 0.00 N ATOM 82 CA LYS A 7 1.726 3.119 6.576 1.00 0.00 C ATOM 83 C LYS A 7 0.519 3.024 5.632 1.00 0.00 C ATOM 84 O LYS A 7 0.110 1.945 5.244 1.00 0.00 O ATOM 85 CB LYS A 7 2.968 3.600 5.820 1.00 0.00 C ATOM 86 CG LYS A 7 4.095 3.885 6.819 1.00 0.00 C ATOM 87 CD LYS A 7 4.778 5.208 6.463 1.00 0.00 C ATOM 88 CE LYS A 7 5.432 5.800 7.716 1.00 0.00 C ATOM 89 NZ LYS A 7 6.849 6.061 7.332 1.00 0.00 N ATOM 0 H LYS A 7 2.910 1.341 6.672 1.00 0.00 H new ATOM 0 HA LYS A 7 1.448 3.806 7.375 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.286 2.843 5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.735 4.500 5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.693 3.933 7.831 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.822 3.073 6.803 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.529 5.045 5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.048 5.908 6.056 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.932 6.718 8.024 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.373 5.107 8.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.359 6.468 8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.302 5.168 7.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.875 6.729 6.536 1.00 0.00 H new ATOM 103 N GLY A 8 -0.059 4.143 5.268 1.00 0.00 N ATOM 104 CA GLY A 8 -1.244 4.115 4.358 1.00 0.00 C ATOM 105 C GLY A 8 -1.099 5.174 3.261 1.00 0.00 C ATOM 106 O GLY A 8 -0.348 6.123 3.393 1.00 0.00 O ATOM 0 H GLY A 8 0.239 5.073 5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.342 3.127 3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.154 4.296 4.930 1.00 0.00 H new ATOM 110 N CYS A 9 -1.822 5.014 2.178 1.00 0.00 N ATOM 111 CA CYS A 9 -1.745 6.003 1.058 1.00 0.00 C ATOM 112 C CYS A 9 -3.086 6.070 0.309 1.00 0.00 C ATOM 113 O CYS A 9 -4.063 5.464 0.709 1.00 0.00 O ATOM 114 CB CYS A 9 -0.629 5.480 0.144 1.00 0.00 C ATOM 115 SG CYS A 9 -1.294 4.260 -1.020 1.00 0.00 S ATOM 0 H CYS A 9 -2.465 4.237 2.022 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.538 7.013 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.179 6.308 -0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.161 5.028 0.744 1.00 0.00 H new ATOM 120 N ASN A 10 -3.135 6.803 -0.778 1.00 0.00 N ATOM 121 CA ASN A 10 -4.406 6.913 -1.562 1.00 0.00 C ATOM 122 C ASN A 10 -4.712 5.586 -2.273 1.00 0.00 C ATOM 123 O ASN A 10 -3.809 4.906 -2.721 1.00 0.00 O ATOM 124 CB ASN A 10 -4.149 8.023 -2.586 1.00 0.00 C ATOM 125 CG ASN A 10 -4.487 9.381 -1.966 1.00 0.00 C ATOM 126 OD1 ASN A 10 -3.745 9.889 -1.148 1.00 0.00 O ATOM 127 ND2 ASN A 10 -5.582 9.995 -2.322 1.00 0.00 N ATOM 0 H ASN A 10 -2.348 7.331 -1.156 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.262 7.136 -0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.106 8.006 -2.902 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.755 7.857 -3.477 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.815 10.900 -1.914 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.205 9.570 -3.008 1.00 0.00 H new ATOM 134 N PRO A 11 -5.983 5.262 -2.355 1.00 0.00 N ATOM 135 CA PRO A 11 -6.408 4.002 -3.021 1.00 0.00 C ATOM 136 C PRO A 11 -6.240 4.110 -4.544 1.00 0.00 C ATOM 137 O PRO A 11 -5.722 3.211 -5.179 1.00 0.00 O ATOM 138 CB PRO A 11 -7.880 3.870 -2.635 1.00 0.00 C ATOM 139 CG PRO A 11 -8.333 5.263 -2.338 1.00 0.00 C ATOM 140 CD PRO A 11 -7.130 6.028 -1.847 1.00 0.00 C ATOM 0 HA PRO A 11 -5.817 3.138 -2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.462 3.431 -3.445 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.003 3.222 -1.767 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.748 5.731 -3.230 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.120 5.259 -1.584 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.126 7.050 -2.226 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.116 6.092 -0.759 1.00 0.00 H new ATOM 148 N SER A 12 -6.666 5.205 -5.130 1.00 0.00 N ATOM 149 CA SER A 12 -6.524 5.374 -6.611 1.00 0.00 C ATOM 150 C SER A 12 -5.069 5.711 -6.964 1.00 0.00 C ATOM 151 O SER A 12 -4.481 5.111 -7.845 1.00 0.00 O ATOM 152 CB SER A 12 -7.455 6.535 -6.978 1.00 0.00 C ATOM 153 OG SER A 12 -7.105 7.689 -6.222 1.00 0.00 O ATOM 0 H SER A 12 -7.106 5.988 -4.646 1.00 0.00 H new ATOM 0 HA SER A 12 -6.782 4.466 -7.157 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.380 6.750 -8.044 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.491 6.259 -6.780 1.00 0.00 H new ATOM 0 HG SER A 12 -6.442 8.215 -6.716 1.00 0.00 H new ATOM 159 N ASN A 13 -4.486 6.661 -6.276 1.00 0.00 N ATOM 160 CA ASN A 13 -3.068 7.040 -6.555 1.00 0.00 C ATOM 161 C ASN A 13 -2.168 6.510 -5.433 1.00 0.00 C ATOM 162 O ASN A 13 -1.597 7.266 -4.668 1.00 0.00 O ATOM 163 CB ASN A 13 -3.063 8.572 -6.584 1.00 0.00 C ATOM 164 CG ASN A 13 -3.844 9.065 -7.805 1.00 0.00 C ATOM 165 OD1 ASN A 13 -4.972 9.501 -7.683 1.00 0.00 O ATOM 166 ND2 ASN A 13 -3.289 9.013 -8.986 1.00 0.00 N ATOM 0 H ASN A 13 -4.934 7.192 -5.530 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.695 6.624 -7.491 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.510 8.965 -5.671 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.038 8.942 -6.622 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.802 9.338 -9.805 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.342 8.647 -9.089 1.00 0.00 H new ATOM 173 N ASP A 14 -2.052 5.210 -5.324 1.00 0.00 N ATOM 174 CA ASP A 14 -1.205 4.617 -4.245 1.00 0.00 C ATOM 175 C ASP A 14 0.280 4.656 -4.627 1.00 0.00 C ATOM 176 O ASP A 14 0.648 4.450 -5.769 1.00 0.00 O ATOM 177 CB ASP A 14 -1.695 3.169 -4.090 1.00 0.00 C ATOM 178 CG ASP A 14 -1.337 2.345 -5.334 1.00 0.00 C ATOM 179 OD1 ASP A 14 -2.078 2.415 -6.300 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.330 1.656 -5.295 1.00 0.00 O ATOM 0 H ASP A 14 -2.508 4.534 -5.936 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.293 5.174 -3.312 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.244 2.719 -3.206 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.774 3.158 -3.938 1.00 0.00 H new ATOM 185 N GLN A 15 1.131 4.912 -3.666 1.00 0.00 N ATOM 186 CA GLN A 15 2.598 4.959 -3.939 1.00 0.00 C ATOM 187 C GLN A 15 3.338 4.077 -2.922 1.00 0.00 C ATOM 188 O GLN A 15 4.344 4.467 -2.356 1.00 0.00 O ATOM 189 CB GLN A 15 2.984 6.432 -3.775 1.00 0.00 C ATOM 190 CG GLN A 15 4.307 6.698 -4.501 1.00 0.00 C ATOM 191 CD GLN A 15 4.503 8.206 -4.684 1.00 0.00 C ATOM 192 OE1 GLN A 15 4.459 8.957 -3.730 1.00 0.00 O ATOM 193 NE2 GLN A 15 4.722 8.684 -5.880 1.00 0.00 N ATOM 0 H GLN A 15 0.869 5.092 -2.697 1.00 0.00 H new ATOM 0 HA GLN A 15 2.857 4.588 -4.931 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.200 7.072 -4.180 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.081 6.678 -2.718 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.136 6.281 -3.930 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.306 6.201 -5.471 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.759 8.055 -6.682 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.856 9.687 -6.012 1.00 0.00 H new ATOM 202 N CYS A 16 2.840 2.887 -2.687 1.00 0.00 N ATOM 203 CA CYS A 16 3.499 1.966 -1.709 1.00 0.00 C ATOM 204 C CYS A 16 4.756 1.341 -2.330 1.00 0.00 C ATOM 205 O CYS A 16 4.996 1.458 -3.518 1.00 0.00 O ATOM 206 CB CYS A 16 2.455 0.884 -1.411 1.00 0.00 C ATOM 207 SG CYS A 16 1.636 1.244 0.163 1.00 0.00 S ATOM 0 H CYS A 16 2.002 2.513 -3.132 1.00 0.00 H new ATOM 0 HA CYS A 16 3.816 2.487 -0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.719 0.844 -2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.933 -0.095 -1.368 1.00 0.00 H new ATOM 212 N CYS A 17 5.557 0.676 -1.535 1.00 0.00 N ATOM 213 CA CYS A 17 6.798 0.042 -2.079 1.00 0.00 C ATOM 214 C CYS A 17 6.455 -1.264 -2.804 1.00 0.00 C ATOM 215 O CYS A 17 5.803 -2.136 -2.258 1.00 0.00 O ATOM 216 CB CYS A 17 7.683 -0.237 -0.861 1.00 0.00 C ATOM 217 SG CYS A 17 9.322 0.479 -1.133 1.00 0.00 S ATOM 0 H CYS A 17 5.406 0.545 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 17 7.299 0.686 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.232 0.189 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.766 -1.311 -0.696 1.00 0.00 H new ATOM 222 N LYS A 18 6.898 -1.404 -4.029 1.00 0.00 N ATOM 223 CA LYS A 18 6.611 -2.655 -4.801 1.00 0.00 C ATOM 224 C LYS A 18 7.602 -3.771 -4.424 1.00 0.00 C ATOM 225 O LYS A 18 7.431 -4.912 -4.810 1.00 0.00 O ATOM 226 CB LYS A 18 6.767 -2.264 -6.278 1.00 0.00 C ATOM 227 CG LYS A 18 8.246 -2.031 -6.612 1.00 0.00 C ATOM 228 CD LYS A 18 8.363 -0.998 -7.737 1.00 0.00 C ATOM 229 CE LYS A 18 8.604 0.393 -7.137 1.00 0.00 C ATOM 230 NZ LYS A 18 7.472 1.232 -7.626 1.00 0.00 N ATOM 0 H LYS A 18 7.447 -0.705 -4.529 1.00 0.00 H new ATOM 0 HA LYS A 18 5.615 -3.043 -4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.363 -3.051 -6.915 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.193 -1.361 -6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.778 -1.682 -5.727 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.713 -2.968 -6.915 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.183 -1.264 -8.404 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.453 -0.994 -8.336 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.623 0.354 -6.048 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.563 0.800 -7.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.571 2.199 -7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.483 1.258 -8.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.572 0.826 -7.299 1.00 0.00 H new ATOM 244 N SER A 19 8.635 -3.451 -3.674 1.00 0.00 N ATOM 245 CA SER A 19 9.636 -4.490 -3.272 1.00 0.00 C ATOM 246 C SER A 19 8.974 -5.576 -2.410 1.00 0.00 C ATOM 247 O SER A 19 9.255 -6.750 -2.560 1.00 0.00 O ATOM 248 CB SER A 19 10.693 -3.733 -2.463 1.00 0.00 C ATOM 249 OG SER A 19 11.970 -4.313 -2.698 1.00 0.00 O ATOM 0 H SER A 19 8.826 -2.512 -3.324 1.00 0.00 H new ATOM 0 HA SER A 19 10.066 -4.996 -4.136 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.701 -2.681 -2.748 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.452 -3.774 -1.401 1.00 0.00 H new ATOM 0 HG SER A 19 12.649 -3.829 -2.183 1.00 0.00 H new ATOM 255 N SER A 20 8.096 -5.192 -1.514 1.00 0.00 N ATOM 256 CA SER A 20 7.413 -6.202 -0.646 1.00 0.00 C ATOM 257 C SER A 20 5.990 -6.490 -1.156 1.00 0.00 C ATOM 258 O SER A 20 5.165 -7.011 -0.430 1.00 0.00 O ATOM 259 CB SER A 20 7.367 -5.563 0.744 1.00 0.00 C ATOM 260 OG SER A 20 8.495 -5.992 1.496 1.00 0.00 O ATOM 0 H SER A 20 7.823 -4.223 -1.347 1.00 0.00 H new ATOM 0 HA SER A 20 7.939 -7.157 -0.643 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.365 -4.476 0.657 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.446 -5.844 1.256 1.00 0.00 H new ATOM 0 HG SER A 20 8.469 -5.583 2.386 1.00 0.00 H new ATOM 266 N ASN A 21 5.702 -6.161 -2.399 1.00 0.00 N ATOM 267 CA ASN A 21 4.338 -6.416 -2.969 1.00 0.00 C ATOM 268 C ASN A 21 3.244 -5.901 -2.019 1.00 0.00 C ATOM 269 O ASN A 21 2.382 -6.644 -1.585 1.00 0.00 O ATOM 270 CB ASN A 21 4.250 -7.939 -3.135 1.00 0.00 C ATOM 271 CG ASN A 21 5.021 -8.369 -4.388 1.00 0.00 C ATOM 272 OD1 ASN A 21 6.179 -8.036 -4.549 1.00 0.00 O ATOM 273 ND2 ASN A 21 4.425 -9.105 -5.288 1.00 0.00 N ATOM 0 H ASN A 21 6.360 -5.724 -3.045 1.00 0.00 H new ATOM 0 HA ASN A 21 4.189 -5.897 -3.916 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.661 -8.434 -2.256 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.207 -8.246 -3.215 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.931 -9.399 -6.123 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.453 -9.386 -5.155 1.00 0.00 H new ATOM 280 N LEU A 22 3.276 -4.632 -1.696 1.00 0.00 N ATOM 281 CA LEU A 22 2.243 -4.064 -0.777 1.00 0.00 C ATOM 282 C LEU A 22 1.337 -3.090 -1.537 1.00 0.00 C ATOM 283 O LEU A 22 1.795 -2.312 -2.354 1.00 0.00 O ATOM 284 CB LEU A 22 3.027 -3.324 0.311 1.00 0.00 C ATOM 285 CG LEU A 22 3.892 -4.314 1.098 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.880 -3.540 1.971 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.997 -5.180 1.990 1.00 0.00 C ATOM 0 H LEU A 22 3.973 -3.965 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 22 1.602 -4.839 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.657 -2.557 -0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.338 -2.815 0.985 1.00 0.00 H new ATOM 0 HG LEU A 22 4.438 -4.952 0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.497 -4.242 2.532 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.517 -2.922 1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.331 -2.904 2.665 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.613 -5.884 2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.451 -4.543 2.686 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.289 -5.730 1.370 1.00 0.00 H new ATOM 299 N VAL A 23 0.056 -3.127 -1.272 1.00 0.00 N ATOM 300 CA VAL A 23 -0.889 -2.204 -1.975 1.00 0.00 C ATOM 301 C VAL A 23 -1.832 -1.541 -0.964 1.00 0.00 C ATOM 302 O VAL A 23 -2.193 -2.129 0.039 1.00 0.00 O ATOM 303 CB VAL A 23 -1.678 -3.084 -2.956 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.718 -3.730 -3.959 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.426 -4.182 -2.191 1.00 0.00 C ATOM 0 H VAL A 23 -0.378 -3.757 -0.598 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.363 -1.403 -2.494 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.397 -2.461 -3.488 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.282 -4.353 -4.653 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.194 -2.952 -4.514 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.006 -4.345 -3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.983 -4.801 -2.895 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.710 -4.801 -1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.118 -3.726 -1.483 1.00 0.00 H new ATOM 315 N CYS A 24 -2.234 -0.323 -1.224 1.00 0.00 N ATOM 316 CA CYS A 24 -3.157 0.380 -0.281 1.00 0.00 C ATOM 317 C CYS A 24 -4.582 -0.169 -0.428 1.00 0.00 C ATOM 318 O CYS A 24 -5.012 -0.515 -1.513 1.00 0.00 O ATOM 319 CB CYS A 24 -3.097 1.855 -0.684 1.00 0.00 C ATOM 320 SG CYS A 24 -1.670 2.632 0.113 1.00 0.00 S ATOM 0 H CYS A 24 -1.964 0.215 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.870 0.237 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.017 1.945 -1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.015 2.363 -0.388 1.00 0.00 H new ATOM 325 N SER A 25 -5.313 -0.256 0.657 1.00 0.00 N ATOM 326 CA SER A 25 -6.709 -0.790 0.579 1.00 0.00 C ATOM 327 C SER A 25 -7.697 0.338 0.235 1.00 0.00 C ATOM 328 O SER A 25 -7.301 1.437 -0.106 1.00 0.00 O ATOM 329 CB SER A 25 -6.995 -1.386 1.964 1.00 0.00 C ATOM 330 OG SER A 25 -7.236 -0.344 2.901 1.00 0.00 O ATOM 0 H SER A 25 -5.005 0.019 1.590 1.00 0.00 H new ATOM 0 HA SER A 25 -6.820 -1.541 -0.203 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.860 -2.048 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.149 -1.991 2.290 1.00 0.00 H new ATOM 0 HG SER A 25 -7.761 -0.693 3.651 1.00 0.00 H new ATOM 336 N ARG A 26 -8.977 0.067 0.306 1.00 0.00 N ATOM 337 CA ARG A 26 -9.991 1.116 -0.031 1.00 0.00 C ATOM 338 C ARG A 26 -10.698 1.615 1.237 1.00 0.00 C ATOM 339 O ARG A 26 -10.993 2.789 1.366 1.00 0.00 O ATOM 340 CB ARG A 26 -10.986 0.419 -0.967 1.00 0.00 C ATOM 341 CG ARG A 26 -11.098 1.205 -2.277 1.00 0.00 C ATOM 342 CD ARG A 26 -12.576 1.432 -2.620 1.00 0.00 C ATOM 343 NE ARG A 26 -12.695 2.897 -2.870 1.00 0.00 N ATOM 344 CZ ARG A 26 -13.158 3.685 -1.935 1.00 0.00 C ATOM 345 NH1 ARG A 26 -12.345 4.186 -1.041 1.00 0.00 N ATOM 346 NH2 ARG A 26 -14.433 3.971 -1.895 1.00 0.00 N ATOM 0 H ARG A 26 -9.364 -0.835 0.583 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.536 1.991 -0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.657 -0.600 -1.170 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.963 0.349 -0.489 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.586 2.162 -2.183 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.608 0.659 -3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.870 0.857 -3.498 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.224 1.118 -1.802 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.415 3.285 -3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.350 3.962 -1.074 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.706 4.801 -0.311 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -15.066 3.579 -2.593 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.795 4.586 -1.166 1.00 0.00 H new ATOM 360 N ALA A 27 -10.971 0.736 2.172 1.00 0.00 N ATOM 361 CA ALA A 27 -11.658 1.163 3.431 1.00 0.00 C ATOM 362 C ALA A 27 -10.674 1.889 4.353 1.00 0.00 C ATOM 363 O ALA A 27 -10.894 3.020 4.742 1.00 0.00 O ATOM 364 CB ALA A 27 -12.150 -0.133 4.081 1.00 0.00 C ATOM 0 H ALA A 27 -10.748 -0.258 2.117 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.478 1.854 3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.666 0.100 5.013 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.836 -0.642 3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.299 -0.781 4.290 1.00 0.00 H new ATOM 370 N HIS A 28 -9.591 1.243 4.698 1.00 0.00 N ATOM 371 CA HIS A 28 -8.579 1.884 5.595 1.00 0.00 C ATOM 372 C HIS A 28 -7.501 2.609 4.776 1.00 0.00 C ATOM 373 O HIS A 28 -6.727 3.379 5.315 1.00 0.00 O ATOM 374 CB HIS A 28 -7.960 0.728 6.387 1.00 0.00 C ATOM 375 CG HIS A 28 -8.986 0.165 7.333 1.00 0.00 C ATOM 376 ND1 HIS A 28 -9.562 -1.081 7.144 1.00 0.00 N ATOM 377 CD2 HIS A 28 -9.555 0.672 8.475 1.00 0.00 C ATOM 378 CE1 HIS A 28 -10.435 -1.281 8.149 1.00 0.00 C ATOM 379 NE2 HIS A 28 -10.470 -0.243 8.988 1.00 0.00 N ATOM 0 H HIS A 28 -9.361 0.296 4.397 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.032 2.633 6.244 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.612 -0.049 5.706 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.090 1.078 6.943 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.327 1.634 8.909 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.034 -2.172 8.263 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -11.044 -0.142 9.825 1.00 0.00 H new ATOM 387 N ARG A 29 -7.440 2.366 3.481 1.00 0.00 N ATOM 388 CA ARG A 29 -6.408 3.032 2.622 1.00 0.00 C ATOM 389 C ARG A 29 -5.007 2.809 3.206 1.00 0.00 C ATOM 390 O ARG A 29 -4.178 3.700 3.220 1.00 0.00 O ATOM 391 CB ARG A 29 -6.776 4.522 2.623 1.00 0.00 C ATOM 392 CG ARG A 29 -8.087 4.731 1.857 1.00 0.00 C ATOM 393 CD ARG A 29 -9.155 5.291 2.802 1.00 0.00 C ATOM 394 NE ARG A 29 -8.751 6.705 3.054 1.00 0.00 N ATOM 395 CZ ARG A 29 -8.848 7.209 4.257 1.00 0.00 C ATOM 396 NH1 ARG A 29 -7.919 6.968 5.145 1.00 0.00 N ATOM 397 NH2 ARG A 29 -9.874 7.957 4.571 1.00 0.00 N ATOM 0 H ARG A 29 -8.065 1.732 2.984 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.392 2.628 1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.881 4.880 3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.978 5.104 2.162 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.928 5.417 1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.425 3.786 1.430 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.146 5.239 2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.197 4.722 3.731 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.399 7.279 2.288 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.118 6.386 4.900 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.996 7.362 6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.598 8.147 3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.950 8.350 5.509 1.00 0.00 H new ATOM 411 N TRP A 30 -4.742 1.619 3.689 1.00 0.00 N ATOM 412 CA TRP A 30 -3.401 1.323 4.276 1.00 0.00 C ATOM 413 C TRP A 30 -2.658 0.291 3.417 1.00 0.00 C ATOM 414 O TRP A 30 -3.260 -0.481 2.695 1.00 0.00 O ATOM 415 CB TRP A 30 -3.689 0.786 5.691 1.00 0.00 C ATOM 416 CG TRP A 30 -3.924 -0.697 5.666 1.00 0.00 C ATOM 417 CD1 TRP A 30 -4.902 -1.319 4.970 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.186 -1.745 6.358 1.00 0.00 C ATOM 419 NE1 TRP A 30 -4.811 -2.682 5.188 1.00 0.00 N ATOM 420 CE2 TRP A 30 -3.768 -2.994 6.038 1.00 0.00 C ATOM 421 CE3 TRP A 30 -2.079 -1.732 7.223 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -3.269 -4.188 6.558 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -1.573 -2.932 7.749 1.00 0.00 C ATOM 424 CH2 TRP A 30 -2.168 -4.157 7.417 1.00 0.00 C ATOM 0 H TRP A 30 -5.400 0.839 3.701 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.759 2.203 4.313 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.850 1.014 6.348 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.563 1.289 6.104 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.635 -0.831 4.345 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.437 -3.372 4.772 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.614 -0.793 7.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.730 -5.129 6.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.721 -2.911 8.413 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.775 -5.077 7.825 1.00 0.00 H new ATOM 435 N CYS A 31 -1.354 0.276 3.496 1.00 0.00 N ATOM 436 CA CYS A 31 -0.557 -0.699 2.690 1.00 0.00 C ATOM 437 C CYS A 31 -0.645 -2.099 3.311 1.00 0.00 C ATOM 438 O CYS A 31 -0.412 -2.281 4.492 1.00 0.00 O ATOM 439 CB CYS A 31 0.880 -0.175 2.733 1.00 0.00 C ATOM 440 SG CYS A 31 1.694 -0.516 1.154 1.00 0.00 S ATOM 0 H CYS A 31 -0.803 0.899 4.086 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.924 -0.785 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.882 0.897 2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.428 -0.650 3.547 1.00 0.00 H new ATOM 445 N LYS A 32 -0.986 -3.084 2.519 1.00 0.00 N ATOM 446 CA LYS A 32 -1.100 -4.478 3.047 1.00 0.00 C ATOM 447 C LYS A 32 -0.462 -5.477 2.073 1.00 0.00 C ATOM 448 O LYS A 32 -0.283 -5.189 0.904 1.00 0.00 O ATOM 449 CB LYS A 32 -2.607 -4.734 3.170 1.00 0.00 C ATOM 450 CG LYS A 32 -3.277 -4.596 1.796 1.00 0.00 C ATOM 451 CD LYS A 32 -4.330 -5.694 1.624 1.00 0.00 C ATOM 452 CE LYS A 32 -5.700 -5.163 2.057 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.326 -4.632 0.811 1.00 0.00 N ATOM 0 H LYS A 32 -1.191 -2.982 1.525 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.585 -4.598 4.000 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.783 -5.732 3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.048 -4.026 3.872 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.742 -3.615 1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.529 -4.669 1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.366 -6.018 0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.062 -6.566 2.220 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.308 -5.954 2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.599 -4.382 2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.268 -4.251 1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.730 -3.876 0.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.417 -5.399 0.114 1.00 0.00 H new ATOM 467 N TYR A 33 -0.123 -6.651 2.546 1.00 0.00 N ATOM 468 CA TYR A 33 0.497 -7.672 1.648 1.00 0.00 C ATOM 469 C TYR A 33 -0.591 -8.404 0.852 1.00 0.00 C ATOM 470 O TYR A 33 -1.197 -9.347 1.327 1.00 0.00 O ATOM 471 CB TYR A 33 1.236 -8.641 2.580 1.00 0.00 C ATOM 472 CG TYR A 33 2.597 -8.961 2.004 1.00 0.00 C ATOM 473 CD1 TYR A 33 2.703 -9.725 0.834 1.00 0.00 C ATOM 474 CD2 TYR A 33 3.753 -8.492 2.640 1.00 0.00 C ATOM 475 CE1 TYR A 33 3.965 -10.019 0.302 1.00 0.00 C ATOM 476 CE2 TYR A 33 5.014 -8.786 2.108 1.00 0.00 C ATOM 477 CZ TYR A 33 5.120 -9.549 0.939 1.00 0.00 C ATOM 478 OH TYR A 33 6.364 -9.838 0.414 1.00 0.00 O ATOM 0 H TYR A 33 -0.249 -6.946 3.514 1.00 0.00 H new ATOM 0 HA TYR A 33 1.174 -7.223 0.921 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.344 -8.198 3.570 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.657 -9.557 2.702 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.812 -10.087 0.343 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.672 -7.903 3.542 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.047 -10.608 -0.599 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.905 -8.424 2.599 1.00 0.00 H new ATOM 0 HH TYR A 33 7.058 -9.436 0.977 1.00 0.00 H new