USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=5 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc=-0.000161 K(o=-0.00016,f=-2.3!) 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= -0.31 K(o=-0.31,f=-2.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc=-0.00708 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.0285 X(o=-0.028,f=-0.37) 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 -8.433 4.696 -4.645 1.00 0.00 N ATOM 19 CA CYS A 2 -7.241 4.254 -3.857 1.00 0.00 C ATOM 20 C CYS A 2 -6.436 3.211 -4.643 1.00 0.00 C ATOM 21 O CYS A 2 -6.893 2.679 -5.638 1.00 0.00 O ATOM 22 CB CYS A 2 -7.808 3.647 -2.568 1.00 0.00 C ATOM 23 SG CYS A 2 -9.001 2.341 -2.965 1.00 0.00 S ATOM 0 HA CYS A 2 -6.561 5.080 -3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.999 3.239 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.291 4.423 -1.974 1.00 0.00 H new ATOM 28 N LEU A 3 -5.238 2.920 -4.201 1.00 0.00 N ATOM 29 CA LEU A 3 -4.391 1.914 -4.916 1.00 0.00 C ATOM 30 C LEU A 3 -4.702 0.504 -4.405 1.00 0.00 C ATOM 31 O LEU A 3 -5.004 0.309 -3.243 1.00 0.00 O ATOM 32 CB LEU A 3 -2.942 2.298 -4.593 1.00 0.00 C ATOM 33 CG LEU A 3 -2.655 3.721 -5.087 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.288 4.176 -4.570 1.00 0.00 C ATOM 35 CD2 LEU A 3 -2.653 3.745 -6.618 1.00 0.00 C ATOM 0 H LEU A 3 -4.809 3.336 -3.375 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.576 1.912 -5.990 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.771 2.236 -3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.256 1.595 -5.066 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.428 4.393 -4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.084 5.188 -4.921 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.289 4.164 -3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.516 3.501 -4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.449 4.758 -6.966 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.882 3.071 -6.991 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.627 3.424 -6.988 1.00 0.00 H new ATOM 47 N GLY A 4 -4.631 -0.481 -5.266 1.00 0.00 N ATOM 48 CA GLY A 4 -4.924 -1.882 -4.835 1.00 0.00 C ATOM 49 C GLY A 4 -3.656 -2.536 -4.277 1.00 0.00 C ATOM 50 O GLY A 4 -2.631 -1.898 -4.124 1.00 0.00 O ATOM 0 H GLY A 4 -4.382 -0.375 -6.250 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.707 -1.881 -4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.299 -2.460 -5.680 1.00 0.00 H new ATOM 54 N PHE A 5 -3.721 -3.810 -3.974 1.00 0.00 N ATOM 55 CA PHE A 5 -2.524 -4.521 -3.426 1.00 0.00 C ATOM 56 C PHE A 5 -1.488 -4.748 -4.536 1.00 0.00 C ATOM 57 O PHE A 5 -1.831 -4.974 -5.682 1.00 0.00 O ATOM 58 CB PHE A 5 -3.061 -5.860 -2.900 1.00 0.00 C ATOM 59 CG PHE A 5 -1.910 -6.799 -2.607 1.00 0.00 C ATOM 60 CD1 PHE A 5 -1.045 -6.541 -1.536 1.00 0.00 C ATOM 61 CD2 PHE A 5 -1.708 -7.926 -3.413 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.019 -7.410 -1.271 1.00 0.00 C ATOM 63 CE2 PHE A 5 -0.643 -8.794 -3.148 1.00 0.00 C ATOM 64 CZ PHE A 5 0.221 -8.536 -2.078 1.00 0.00 C ATOM 0 H PHE A 5 -4.554 -4.389 -4.083 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.026 -3.950 -2.643 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.647 -5.696 -1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.729 -6.308 -3.636 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.199 -5.671 -0.915 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.374 -8.125 -4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.685 -7.212 -0.444 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.488 -9.663 -3.770 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.044 -9.206 -1.875 1.00 0.00 H new ATOM 74 N GLY A 6 -0.223 -4.690 -4.198 1.00 0.00 N ATOM 75 CA GLY A 6 0.845 -4.900 -5.219 1.00 0.00 C ATOM 76 C GLY A 6 0.902 -3.697 -6.167 1.00 0.00 C ATOM 77 O GLY A 6 1.069 -3.848 -7.363 1.00 0.00 O ATOM 0 H GLY A 6 0.115 -4.505 -3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.809 -5.033 -4.728 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.646 -5.811 -5.784 1.00 0.00 H new ATOM 81 N LYS A 7 0.765 -2.506 -5.638 1.00 0.00 N ATOM 82 CA LYS A 7 0.809 -1.284 -6.494 1.00 0.00 C ATOM 83 C LYS A 7 1.925 -0.348 -6.017 1.00 0.00 C ATOM 84 O LYS A 7 2.073 -0.101 -4.835 1.00 0.00 O ATOM 85 CB LYS A 7 -0.561 -0.626 -6.313 1.00 0.00 C ATOM 86 CG LYS A 7 -0.705 0.544 -7.290 1.00 0.00 C ATOM 87 CD LYS A 7 -0.988 0.010 -8.696 1.00 0.00 C ATOM 88 CE LYS A 7 -0.002 0.632 -9.690 1.00 0.00 C ATOM 89 NZ LYS A 7 -0.453 0.163 -11.032 1.00 0.00 N ATOM 0 H LYS A 7 0.624 -2.329 -4.643 1.00 0.00 H new ATOM 0 HA LYS A 7 1.014 -1.515 -7.539 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.352 -1.356 -6.486 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.673 -0.272 -5.288 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.514 1.200 -6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.207 1.141 -7.294 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.896 -1.076 -8.709 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.011 0.247 -8.987 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.014 1.720 -9.628 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.020 0.313 -9.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.176 0.550 -11.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.424 -0.876 -11.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.426 0.488 -11.204 1.00 0.00 H new ATOM 103 N GLY A 8 2.707 0.175 -6.930 1.00 0.00 N ATOM 104 CA GLY A 8 3.816 1.097 -6.539 1.00 0.00 C ATOM 105 C GLY A 8 3.234 2.377 -5.932 1.00 0.00 C ATOM 106 O GLY A 8 2.614 3.171 -6.614 1.00 0.00 O ATOM 0 H GLY A 8 2.624 0.002 -7.932 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.472 0.607 -5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.424 1.340 -7.410 1.00 0.00 H new ATOM 110 N CYS A 9 3.433 2.580 -4.653 1.00 0.00 N ATOM 111 CA CYS A 9 2.898 3.809 -3.989 1.00 0.00 C ATOM 112 C CYS A 9 3.980 4.456 -3.113 1.00 0.00 C ATOM 113 O CYS A 9 5.074 3.940 -2.981 1.00 0.00 O ATOM 114 CB CYS A 9 1.720 3.324 -3.137 1.00 0.00 C ATOM 115 SG CYS A 9 2.326 2.292 -1.778 1.00 0.00 S ATOM 0 H CYS A 9 3.944 1.946 -4.039 1.00 0.00 H new ATOM 0 HA CYS A 9 2.588 4.566 -4.710 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.171 4.178 -2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.023 2.756 -3.754 1.00 0.00 H new ATOM 120 N ASN A 10 3.683 5.586 -2.519 1.00 0.00 N ATOM 121 CA ASN A 10 4.695 6.271 -1.657 1.00 0.00 C ATOM 122 C ASN A 10 4.541 5.834 -0.194 1.00 0.00 C ATOM 123 O ASN A 10 3.436 5.702 0.297 1.00 0.00 O ATOM 124 CB ASN A 10 4.398 7.766 -1.799 1.00 0.00 C ATOM 125 CG ASN A 10 5.445 8.415 -2.708 1.00 0.00 C ATOM 126 OD1 ASN A 10 6.619 8.423 -2.395 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.066 8.968 -3.829 1.00 0.00 N ATOM 0 H ASN A 10 2.784 6.063 -2.594 1.00 0.00 H new ATOM 0 HA ASN A 10 5.714 6.026 -1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.401 7.911 -2.215 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.407 8.243 -0.819 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.755 9.406 -4.440 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.081 8.962 -4.093 1.00 0.00 H new ATOM 134 N PRO A 11 5.662 5.635 0.460 1.00 0.00 N ATOM 135 CA PRO A 11 5.651 5.218 1.888 1.00 0.00 C ATOM 136 C PRO A 11 5.162 6.369 2.778 1.00 0.00 C ATOM 137 O PRO A 11 4.365 6.169 3.676 1.00 0.00 O ATOM 138 CB PRO A 11 7.112 4.871 2.174 1.00 0.00 C ATOM 139 CG PRO A 11 7.899 5.647 1.167 1.00 0.00 C ATOM 140 CD PRO A 11 7.031 5.778 -0.058 1.00 0.00 C ATOM 0 HA PRO A 11 4.980 4.382 2.089 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.391 5.147 3.191 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.290 3.800 2.074 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.166 6.629 1.558 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.831 5.135 0.927 1.00 0.00 H new ATOM 0 HD2 PRO A 11 7.174 6.741 -0.548 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.262 5.009 -0.795 1.00 0.00 H new ATOM 148 N SER A 12 5.618 7.574 2.524 1.00 0.00 N ATOM 149 CA SER A 12 5.164 8.740 3.343 1.00 0.00 C ATOM 150 C SER A 12 3.746 9.139 2.919 1.00 0.00 C ATOM 151 O SER A 12 2.872 9.328 3.744 1.00 0.00 O ATOM 152 CB SER A 12 6.156 9.863 3.035 1.00 0.00 C ATOM 153 OG SER A 12 6.079 10.851 4.055 1.00 0.00 O ATOM 0 H SER A 12 6.284 7.798 1.785 1.00 0.00 H new ATOM 0 HA SER A 12 5.136 8.517 4.410 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.168 9.463 2.976 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.931 10.307 2.065 1.00 0.00 H new ATOM 0 HG SER A 12 6.715 11.571 3.861 1.00 0.00 H new ATOM 159 N ASN A 13 3.516 9.252 1.632 1.00 0.00 N ATOM 160 CA ASN A 13 2.159 9.621 1.130 1.00 0.00 C ATOM 161 C ASN A 13 1.420 8.356 0.671 1.00 0.00 C ATOM 162 O ASN A 13 1.097 8.197 -0.493 1.00 0.00 O ATOM 163 CB ASN A 13 2.412 10.569 -0.048 1.00 0.00 C ATOM 164 CG ASN A 13 1.110 11.286 -0.421 1.00 0.00 C ATOM 165 OD1 ASN A 13 0.682 12.190 0.268 1.00 0.00 O ATOM 166 ND2 ASN A 13 0.457 10.918 -1.492 1.00 0.00 N ATOM 0 H ASN A 13 4.216 9.103 0.905 1.00 0.00 H new ATOM 0 HA ASN A 13 1.541 10.094 1.893 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.177 11.298 0.217 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.788 10.009 -0.904 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.410 11.390 -1.748 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.815 10.159 -2.072 1.00 0.00 H new ATOM 173 N ASP A 14 1.161 7.451 1.583 1.00 0.00 N ATOM 174 CA ASP A 14 0.450 6.186 1.216 1.00 0.00 C ATOM 175 C ASP A 14 -0.982 6.487 0.755 1.00 0.00 C ATOM 176 O ASP A 14 -1.709 7.227 1.392 1.00 0.00 O ATOM 177 CB ASP A 14 0.451 5.327 2.492 1.00 0.00 C ATOM 178 CG ASP A 14 -0.335 6.026 3.610 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.227 6.905 4.244 1.00 0.00 O ATOM 180 OD2 ASP A 14 -1.482 5.664 3.817 1.00 0.00 O ATOM 0 H ASP A 14 1.412 7.534 2.568 1.00 0.00 H new ATOM 0 HA ASP A 14 0.939 5.670 0.389 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.009 4.353 2.282 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.476 5.148 2.817 1.00 0.00 H new ATOM 185 N GLN A 15 -1.386 5.920 -0.355 1.00 0.00 N ATOM 186 CA GLN A 15 -2.764 6.167 -0.872 1.00 0.00 C ATOM 187 C GLN A 15 -3.423 4.843 -1.289 1.00 0.00 C ATOM 188 O GLN A 15 -4.124 4.775 -2.281 1.00 0.00 O ATOM 189 CB GLN A 15 -2.568 7.079 -2.085 1.00 0.00 C ATOM 190 CG GLN A 15 -3.833 7.909 -2.307 1.00 0.00 C ATOM 191 CD GLN A 15 -4.294 7.766 -3.760 1.00 0.00 C ATOM 192 OE1 GLN A 15 -5.154 6.961 -4.059 1.00 0.00 O ATOM 193 NE2 GLN A 15 -3.756 8.517 -4.683 1.00 0.00 N ATOM 0 H GLN A 15 -0.817 5.295 -0.926 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.414 6.617 -0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.713 7.735 -1.926 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.351 6.482 -2.971 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.621 7.577 -1.631 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.637 8.957 -2.079 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.034 9.193 -4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.058 8.427 -5.653 1.00 0.00 H new ATOM 202 N CYS A 16 -3.204 3.791 -0.537 1.00 0.00 N ATOM 203 CA CYS A 16 -3.818 2.475 -0.892 1.00 0.00 C ATOM 204 C CYS A 16 -5.262 2.395 -0.381 1.00 0.00 C ATOM 205 O CYS A 16 -5.734 3.275 0.316 1.00 0.00 O ATOM 206 CB CYS A 16 -2.946 1.426 -0.201 1.00 0.00 C ATOM 207 SG CYS A 16 -2.816 -0.032 -1.264 1.00 0.00 S ATOM 0 H CYS A 16 -2.628 3.788 0.305 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.860 2.325 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.955 1.834 -0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.379 1.152 0.761 1.00 0.00 H new ATOM 212 N CYS A 17 -5.964 1.343 -0.725 1.00 0.00 N ATOM 213 CA CYS A 17 -7.380 1.196 -0.264 1.00 0.00 C ATOM 214 C CYS A 17 -7.411 0.758 1.205 1.00 0.00 C ATOM 215 O CYS A 17 -6.900 -0.289 1.561 1.00 0.00 O ATOM 216 CB CYS A 17 -7.994 0.115 -1.160 1.00 0.00 C ATOM 217 SG CYS A 17 -7.918 0.636 -2.894 1.00 0.00 S ATOM 0 H CYS A 17 -5.617 0.579 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.932 2.134 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.458 -0.825 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.029 -0.065 -0.870 1.00 0.00 H new ATOM 222 N LYS A 18 -8.006 1.556 2.057 1.00 0.00 N ATOM 223 CA LYS A 18 -8.076 1.201 3.512 1.00 0.00 C ATOM 224 C LYS A 18 -9.052 0.036 3.750 1.00 0.00 C ATOM 225 O LYS A 18 -8.956 -0.663 4.741 1.00 0.00 O ATOM 226 CB LYS A 18 -8.567 2.473 4.220 1.00 0.00 C ATOM 227 CG LYS A 18 -9.987 2.828 3.756 1.00 0.00 C ATOM 228 CD LYS A 18 -11.002 2.395 4.818 1.00 0.00 C ATOM 229 CE LYS A 18 -12.269 1.868 4.135 1.00 0.00 C ATOM 230 NZ LYS A 18 -13.232 3.005 4.170 1.00 0.00 N ATOM 0 H LYS A 18 -8.448 2.441 1.808 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.108 0.873 3.891 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.557 2.323 5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.890 3.300 4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.065 3.901 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.204 2.334 2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.571 1.621 5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.249 3.237 5.464 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.064 1.557 3.111 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.667 0.999 4.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.124 2.718 3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.414 3.275 5.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.830 3.816 3.657 1.00 0.00 H new ATOM 244 N SER A 19 -9.990 -0.174 2.854 1.00 0.00 N ATOM 245 CA SER A 19 -10.972 -1.291 3.032 1.00 0.00 C ATOM 246 C SER A 19 -10.262 -2.653 3.000 1.00 0.00 C ATOM 247 O SER A 19 -10.648 -3.573 3.696 1.00 0.00 O ATOM 248 CB SER A 19 -11.944 -1.160 1.856 1.00 0.00 C ATOM 249 OG SER A 19 -11.249 -1.388 0.634 1.00 0.00 O ATOM 0 H SER A 19 -10.117 0.381 2.007 1.00 0.00 H new ATOM 0 HA SER A 19 -11.483 -1.232 3.993 1.00 0.00 H new ATOM 0 HB2 SER A 19 -12.758 -1.877 1.962 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.393 -0.167 1.851 1.00 0.00 H new ATOM 0 HG SER A 19 -11.873 -1.306 -0.117 1.00 0.00 H new ATOM 255 N SER A 20 -9.225 -2.787 2.205 1.00 0.00 N ATOM 256 CA SER A 20 -8.491 -4.090 2.138 1.00 0.00 C ATOM 257 C SER A 20 -7.272 -4.081 3.077 1.00 0.00 C ATOM 258 O SER A 20 -6.399 -4.921 2.968 1.00 0.00 O ATOM 259 CB SER A 20 -8.046 -4.220 0.679 1.00 0.00 C ATOM 260 OG SER A 20 -8.787 -5.259 0.055 1.00 0.00 O ATOM 0 H SER A 20 -8.857 -2.052 1.602 1.00 0.00 H new ATOM 0 HA SER A 20 -9.117 -4.925 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.204 -3.278 0.153 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.979 -4.438 0.630 1.00 0.00 H new ATOM 0 HG SER A 20 -8.507 -5.345 -0.880 1.00 0.00 H new ATOM 266 N ASN A 21 -7.208 -3.141 4.000 1.00 0.00 N ATOM 267 CA ASN A 21 -6.051 -3.072 4.951 1.00 0.00 C ATOM 268 C ASN A 21 -4.719 -3.099 4.186 1.00 0.00 C ATOM 269 O ASN A 21 -3.852 -3.913 4.451 1.00 0.00 O ATOM 270 CB ASN A 21 -6.198 -4.304 5.854 1.00 0.00 C ATOM 271 CG ASN A 21 -6.174 -3.865 7.320 1.00 0.00 C ATOM 272 OD1 ASN A 21 -5.150 -3.937 7.970 1.00 0.00 O ATOM 273 ND2 ASN A 21 -7.265 -3.406 7.871 1.00 0.00 N ATOM 0 H ASN A 21 -7.914 -2.416 4.133 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.050 -2.149 5.530 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.132 -4.821 5.633 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.389 -5.009 5.661 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.257 -3.108 8.847 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.125 -3.345 7.326 1.00 0.00 H new ATOM 280 N LEU A 22 -4.555 -2.212 3.236 1.00 0.00 N ATOM 281 CA LEU A 22 -3.287 -2.178 2.447 1.00 0.00 C ATOM 282 C LEU A 22 -2.397 -1.024 2.919 1.00 0.00 C ATOM 283 O LEU A 22 -2.870 0.063 3.197 1.00 0.00 O ATOM 284 CB LEU A 22 -3.721 -1.959 0.996 1.00 0.00 C ATOM 285 CG LEU A 22 -4.456 -3.199 0.479 1.00 0.00 C ATOM 286 CD1 LEU A 22 -5.192 -2.850 -0.816 1.00 0.00 C ATOM 287 CD2 LEU A 22 -3.445 -4.317 0.206 1.00 0.00 C ATOM 0 H LEU A 22 -5.246 -1.509 2.973 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.709 -3.094 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.371 -1.086 0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.850 -1.756 0.373 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.174 -3.535 1.228 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.716 -3.731 -1.186 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.912 -2.055 -0.622 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.473 -2.515 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.969 -5.199 -0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.727 -3.983 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.919 -4.565 1.128 1.00 0.00 H new ATOM 299 N VAL A 23 -1.110 -1.255 3.010 1.00 0.00 N ATOM 300 CA VAL A 23 -0.178 -0.174 3.464 1.00 0.00 C ATOM 301 C VAL A 23 1.026 -0.076 2.518 1.00 0.00 C ATOM 302 O VAL A 23 1.460 -1.059 1.948 1.00 0.00 O ATOM 303 CB VAL A 23 0.275 -0.581 4.875 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.936 -0.647 5.811 1.00 0.00 C ATOM 305 CG2 VAL A 23 0.958 -1.953 4.833 1.00 0.00 C ATOM 0 H VAL A 23 -0.664 -2.145 2.790 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.662 0.803 3.466 1.00 0.00 H new ATOM 0 HB VAL A 23 0.981 0.162 5.244 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.609 -0.936 6.810 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.415 0.331 5.855 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.647 -1.383 5.435 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.275 -2.232 5.838 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.257 -2.697 4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.828 -1.907 4.178 1.00 0.00 H new ATOM 315 N CYS A 24 1.568 1.105 2.352 1.00 0.00 N ATOM 316 CA CYS A 24 2.746 1.271 1.447 1.00 0.00 C ATOM 317 C CYS A 24 4.020 0.775 2.143 1.00 0.00 C ATOM 318 O CYS A 24 4.601 1.464 2.963 1.00 0.00 O ATOM 319 CB CYS A 24 2.828 2.772 1.163 1.00 0.00 C ATOM 320 SG CYS A 24 1.626 3.204 -0.118 1.00 0.00 S ATOM 0 H CYS A 24 1.246 1.961 2.804 1.00 0.00 H new ATOM 0 HA CYS A 24 2.645 0.695 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.626 3.338 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.834 3.038 0.839 1.00 0.00 H new ATOM 325 N SER A 25 4.451 -0.420 1.823 1.00 0.00 N ATOM 326 CA SER A 25 5.683 -0.980 2.461 1.00 0.00 C ATOM 327 C SER A 25 6.935 -0.275 1.924 1.00 0.00 C ATOM 328 O SER A 25 6.939 0.256 0.830 1.00 0.00 O ATOM 329 CB SER A 25 5.694 -2.460 2.072 1.00 0.00 C ATOM 330 OG SER A 25 6.717 -3.130 2.797 1.00 0.00 O ATOM 0 H SER A 25 4.001 -1.034 1.145 1.00 0.00 H new ATOM 0 HA SER A 25 5.683 -0.840 3.542 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.725 -2.911 2.287 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.864 -2.565 1.000 1.00 0.00 H new ATOM 0 HG SER A 25 6.725 -4.079 2.551 1.00 0.00 H new ATOM 336 N ARG A 26 7.996 -0.270 2.692 1.00 0.00 N ATOM 337 CA ARG A 26 9.256 0.397 2.237 1.00 0.00 C ATOM 338 C ARG A 26 10.171 -0.612 1.531 1.00 0.00 C ATOM 339 O ARG A 26 10.823 -0.287 0.557 1.00 0.00 O ATOM 340 CB ARG A 26 9.917 0.921 3.515 1.00 0.00 C ATOM 341 CG ARG A 26 9.273 2.251 3.917 1.00 0.00 C ATOM 342 CD ARG A 26 9.554 2.528 5.397 1.00 0.00 C ATOM 343 NE ARG A 26 9.043 3.909 5.639 1.00 0.00 N ATOM 344 CZ ARG A 26 9.118 4.433 6.834 1.00 0.00 C ATOM 345 NH1 ARG A 26 10.207 5.052 7.209 1.00 0.00 N ATOM 346 NH2 ARG A 26 8.103 4.337 7.654 1.00 0.00 N ATOM 0 H ARG A 26 8.045 -0.700 3.616 1.00 0.00 H new ATOM 0 HA ARG A 26 9.060 1.197 1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.805 0.193 4.319 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.986 1.057 3.354 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.670 3.060 3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.198 2.215 3.741 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.049 1.804 6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.620 2.458 5.616 1.00 0.00 H new ATOM 0 HE ARG A 26 8.635 4.444 4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.998 5.126 6.569 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.266 5.461 8.142 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.254 3.854 7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.161 4.746 8.587 1.00 0.00 H new ATOM 360 N LYS A 27 10.222 -1.834 2.014 1.00 0.00 N ATOM 361 CA LYS A 27 11.093 -2.869 1.368 1.00 0.00 C ATOM 362 C LYS A 27 10.651 -3.105 -0.082 1.00 0.00 C ATOM 363 O LYS A 27 11.463 -3.127 -0.988 1.00 0.00 O ATOM 364 CB LYS A 27 10.899 -4.141 2.202 1.00 0.00 C ATOM 365 CG LYS A 27 12.202 -4.482 2.932 1.00 0.00 C ATOM 366 CD LYS A 27 11.888 -4.909 4.369 1.00 0.00 C ATOM 367 CE LYS A 27 11.529 -6.399 4.396 1.00 0.00 C ATOM 368 NZ LYS A 27 10.680 -6.573 5.608 1.00 0.00 N ATOM 0 H LYS A 27 9.698 -2.158 2.827 1.00 0.00 H new ATOM 0 HA LYS A 27 12.138 -2.561 1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.094 -3.996 2.923 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.604 -4.969 1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.725 -5.283 2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.866 -3.618 2.935 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.748 -4.720 5.011 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.061 -4.318 4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.992 -6.691 3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.424 -7.019 4.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.396 -7.570 5.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.219 -6.294 6.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.832 -5.977 5.526 1.00 0.00 H new ATOM 382 N HIS A 28 9.371 -3.274 -0.305 1.00 0.00 N ATOM 383 CA HIS A 28 8.868 -3.500 -1.697 1.00 0.00 C ATOM 384 C HIS A 28 8.407 -2.178 -2.330 1.00 0.00 C ATOM 385 O HIS A 28 8.180 -2.109 -3.524 1.00 0.00 O ATOM 386 CB HIS A 28 7.684 -4.460 -1.546 1.00 0.00 C ATOM 387 CG HIS A 28 8.172 -5.847 -1.205 1.00 0.00 C ATOM 388 ND1 HIS A 28 9.511 -6.210 -1.269 1.00 0.00 N ATOM 389 CD2 HIS A 28 7.502 -6.973 -0.795 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.600 -7.501 -0.905 1.00 0.00 C ATOM 391 NE2 HIS A 28 8.405 -8.015 -0.606 1.00 0.00 N ATOM 0 H HIS A 28 8.651 -3.265 0.418 1.00 0.00 H new ATOM 0 HA HIS A 28 9.644 -3.905 -2.346 1.00 0.00 H new ATOM 0 HB2 HIS A 28 7.014 -4.101 -0.765 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.109 -4.487 -2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 28 6.435 -7.040 -0.642 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.526 -8.055 -0.860 1.00 0.00 H new ATOM 0 HE2 HIS A 28 8.198 -8.967 -0.304 1.00 0.00 H new ATOM 399 N ARG A 29 8.265 -1.131 -1.541 1.00 0.00 N ATOM 400 CA ARG A 29 7.816 0.192 -2.087 1.00 0.00 C ATOM 401 C ARG A 29 6.467 0.049 -2.809 1.00 0.00 C ATOM 402 O ARG A 29 6.240 0.645 -3.847 1.00 0.00 O ATOM 403 CB ARG A 29 8.922 0.626 -3.058 1.00 0.00 C ATOM 404 CG ARG A 29 9.630 1.864 -2.504 1.00 0.00 C ATOM 405 CD ARG A 29 10.084 2.755 -3.664 1.00 0.00 C ATOM 406 NE ARG A 29 10.529 4.028 -3.028 1.00 0.00 N ATOM 407 CZ ARG A 29 11.162 4.925 -3.737 1.00 0.00 C ATOM 408 NH1 ARG A 29 12.466 4.882 -3.831 1.00 0.00 N ATOM 409 NH2 ARG A 29 10.492 5.865 -4.349 1.00 0.00 N ATOM 0 H ARG A 29 8.443 -1.140 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 29 7.664 0.930 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.638 -0.184 -3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.496 0.845 -4.037 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.958 2.417 -1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.489 1.566 -1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.895 2.290 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.270 2.930 -4.368 1.00 0.00 H new ATOM 0 HE ARG A 29 10.340 4.199 -2.040 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.988 4.149 -3.351 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.961 5.582 -4.384 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.475 5.899 -4.273 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.986 6.565 -4.902 1.00 0.00 H new ATOM 423 N TRP A 30 5.568 -0.735 -2.262 1.00 0.00 N ATOM 424 CA TRP A 30 4.233 -0.919 -2.908 1.00 0.00 C ATOM 425 C TRP A 30 3.152 -1.194 -1.851 1.00 0.00 C ATOM 426 O TRP A 30 3.392 -1.086 -0.663 1.00 0.00 O ATOM 427 CB TRP A 30 4.411 -2.113 -3.872 1.00 0.00 C ATOM 428 CG TRP A 30 4.444 -3.433 -3.141 1.00 0.00 C ATOM 429 CD1 TRP A 30 4.607 -3.603 -1.804 1.00 0.00 C ATOM 430 CD2 TRP A 30 4.322 -4.773 -3.703 1.00 0.00 C ATOM 431 NE1 TRP A 30 4.579 -4.954 -1.516 1.00 0.00 N ATOM 432 CE2 TRP A 30 4.409 -5.716 -2.652 1.00 0.00 C ATOM 433 CE3 TRP A 30 4.143 -5.256 -5.012 1.00 0.00 C ATOM 434 CZ2 TRP A 30 4.321 -7.088 -2.889 1.00 0.00 C ATOM 435 CZ3 TRP A 30 4.055 -6.637 -5.255 1.00 0.00 C ATOM 436 CH2 TRP A 30 4.143 -7.550 -4.195 1.00 0.00 C ATOM 0 H TRP A 30 5.703 -1.255 -1.395 1.00 0.00 H new ATOM 0 HA TRP A 30 3.905 -0.027 -3.442 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.595 -2.120 -4.595 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.335 -1.988 -4.436 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.737 -2.810 -1.082 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.673 -5.341 -0.577 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.073 -4.561 -5.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 4.390 -7.787 -2.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.919 -6.997 -6.264 1.00 0.00 H new ATOM 0 HH2 TRP A 30 4.073 -8.610 -4.388 1.00 0.00 H new ATOM 447 N CYS A 31 1.969 -1.553 -2.275 1.00 0.00 N ATOM 448 CA CYS A 31 0.878 -1.841 -1.296 1.00 0.00 C ATOM 449 C CYS A 31 1.011 -3.275 -0.772 1.00 0.00 C ATOM 450 O CYS A 31 1.179 -4.209 -1.535 1.00 0.00 O ATOM 451 CB CYS A 31 -0.423 -1.671 -2.080 1.00 0.00 C ATOM 452 SG CYS A 31 -0.945 0.058 -2.013 1.00 0.00 S ATOM 0 H CYS A 31 1.710 -1.659 -3.256 1.00 0.00 H new ATOM 0 HA CYS A 31 0.914 -1.179 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.279 -1.979 -3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.199 -2.313 -1.662 1.00 0.00 H new ATOM 457 N LYS A 32 0.946 -3.451 0.523 1.00 0.00 N ATOM 458 CA LYS A 32 1.074 -4.820 1.108 1.00 0.00 C ATOM 459 C LYS A 32 -0.195 -5.187 1.885 1.00 0.00 C ATOM 460 O LYS A 32 -0.835 -4.341 2.482 1.00 0.00 O ATOM 461 CB LYS A 32 2.277 -4.734 2.050 1.00 0.00 C ATOM 462 CG LYS A 32 2.950 -6.106 2.154 1.00 0.00 C ATOM 463 CD LYS A 32 2.796 -6.647 3.577 1.00 0.00 C ATOM 464 CE LYS A 32 3.847 -6.004 4.488 1.00 0.00 C ATOM 465 NZ LYS A 32 4.258 -7.083 5.431 1.00 0.00 N ATOM 0 H LYS A 32 0.809 -2.703 1.203 1.00 0.00 H new ATOM 0 HA LYS A 32 1.207 -5.586 0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.989 -3.996 1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.956 -4.400 3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.501 -6.797 1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.006 -6.025 1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.795 -6.433 3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.912 -7.731 3.579 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.697 -5.639 3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.434 -5.149 5.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.977 -6.716 6.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.430 -7.406 5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.654 -7.881 4.894 1.00 0.00 H new ATOM 479 N TYR A 33 -0.560 -6.446 1.884 1.00 0.00 N ATOM 480 CA TYR A 33 -1.785 -6.877 2.623 1.00 0.00 C ATOM 481 C TYR A 33 -1.427 -7.213 4.075 1.00 0.00 C ATOM 482 O TYR A 33 -0.918 -8.280 4.369 1.00 0.00 O ATOM 483 CB TYR A 33 -2.286 -8.121 1.878 1.00 0.00 C ATOM 484 CG TYR A 33 -3.776 -8.269 2.085 1.00 0.00 C ATOM 485 CD1 TYR A 33 -4.665 -7.424 1.410 1.00 0.00 C ATOM 486 CD2 TYR A 33 -4.268 -9.252 2.953 1.00 0.00 C ATOM 487 CE1 TYR A 33 -6.045 -7.562 1.602 1.00 0.00 C ATOM 488 CE2 TYR A 33 -5.647 -9.390 3.144 1.00 0.00 C ATOM 489 CZ TYR A 33 -6.536 -8.544 2.469 1.00 0.00 C ATOM 490 OH TYR A 33 -7.897 -8.680 2.658 1.00 0.00 O ATOM 0 H TYR A 33 -0.061 -7.194 1.402 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.548 -6.099 2.658 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.063 -8.035 0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.768 -9.008 2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.286 -6.665 0.741 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.583 -9.903 3.475 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.731 -6.910 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.026 -10.149 3.812 1.00 0.00 H new ATOM 0 HH TYR A 33 -8.068 -9.409 3.290 1.00 0.00 H new