USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 224 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD Single : A 11 CYS SG : rot -24:sc= 0.00229 USER MOD Single : A 12 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00499) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -140:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 30:sc= -0.204 USER MOD Single : A 33 ASN : amide:sc= -2.8! K(o=-2.8!,f=-0.14) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -102:sc= 0.188 USER MOD ----------------------------------------------------------------- ATOM 28 N GLU A 3 11.045 8.001 2.775 1.00 0.00 N ATOM 29 CA GLU A 3 11.327 7.294 1.528 1.00 0.00 C ATOM 30 C GLU A 3 10.331 7.726 0.437 1.00 0.00 C ATOM 31 O GLU A 3 9.615 6.905 -0.135 1.00 0.00 O ATOM 32 CB GLU A 3 11.233 5.791 1.799 1.00 0.00 C ATOM 33 CG GLU A 3 12.203 5.269 2.871 1.00 0.00 C ATOM 34 CD GLU A 3 11.967 3.781 3.141 1.00 0.00 C ATOM 35 OE1 GLU A 3 11.061 3.484 3.951 1.00 0.00 O ATOM 36 OE2 GLU A 3 12.686 2.964 2.525 1.00 0.00 O ATOM 0 HA GLU A 3 12.328 7.536 1.171 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.214 5.554 2.104 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.420 5.256 0.868 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.231 5.425 2.544 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.072 5.836 3.793 1.00 0.00 H new ATOM 43 N SER A 4 10.279 9.037 0.189 1.00 0.00 N ATOM 44 CA SER A 4 9.159 9.774 -0.391 1.00 0.00 C ATOM 45 C SER A 4 8.602 9.150 -1.680 1.00 0.00 C ATOM 46 O SER A 4 9.228 9.215 -2.737 1.00 0.00 O ATOM 47 CB SER A 4 9.577 11.232 -0.653 1.00 0.00 C ATOM 48 OG SER A 4 10.036 11.859 0.524 1.00 0.00 O ATOM 0 H SER A 4 11.068 9.648 0.402 1.00 0.00 H new ATOM 0 HA SER A 4 8.352 9.730 0.340 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.362 11.256 -1.409 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.730 11.787 -1.055 1.00 0.00 H new ATOM 0 HG SER A 4 10.295 12.783 0.323 1.00 0.00 H new ATOM 54 N GLY A 5 7.382 8.609 -1.576 1.00 0.00 N ATOM 55 CA GLY A 5 6.422 8.422 -2.648 1.00 0.00 C ATOM 56 C GLY A 5 5.073 8.973 -2.152 1.00 0.00 C ATOM 57 O GLY A 5 4.874 9.053 -0.943 1.00 0.00 O ATOM 0 H GLY A 5 7.026 8.272 -0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.744 8.945 -3.548 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.335 7.367 -2.907 1.00 0.00 H new ATOM 61 N PRO A 6 4.121 9.329 -3.031 1.00 0.00 N ATOM 62 CA PRO A 6 2.725 9.620 -2.682 1.00 0.00 C ATOM 63 C PRO A 6 2.053 8.524 -1.826 1.00 0.00 C ATOM 64 O PRO A 6 1.135 8.816 -1.062 1.00 0.00 O ATOM 65 CB PRO A 6 1.995 9.818 -4.016 1.00 0.00 C ATOM 66 CG PRO A 6 3.118 10.261 -4.954 1.00 0.00 C ATOM 67 CD PRO A 6 4.315 9.448 -4.458 1.00 0.00 C ATOM 0 HA PRO A 6 2.680 10.508 -2.051 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.521 8.898 -4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.211 10.571 -3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.884 10.042 -5.996 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.302 11.333 -4.887 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.351 8.468 -4.934 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.255 9.949 -4.688 1.00 0.00 H new ATOM 75 N CYS A 7 2.575 7.287 -1.909 1.00 0.00 N ATOM 76 CA CYS A 7 2.333 6.155 -1.002 1.00 0.00 C ATOM 77 C CYS A 7 2.936 6.350 0.403 1.00 0.00 C ATOM 78 O CYS A 7 3.072 5.413 1.179 1.00 0.00 O ATOM 79 CB CYS A 7 2.907 4.911 -1.692 1.00 0.00 C ATOM 80 SG CYS A 7 2.646 3.270 -0.952 1.00 0.00 S ATOM 0 H CYS A 7 3.218 7.037 -2.660 1.00 0.00 H new ATOM 0 HA CYS A 7 1.262 6.057 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.499 4.881 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.983 5.058 -1.787 1.00 0.00 H new ATOM 85 N CYS A 8 3.256 7.589 0.745 1.00 0.00 N ATOM 86 CA CYS A 8 3.516 8.123 2.065 1.00 0.00 C ATOM 87 C CYS A 8 3.155 9.596 1.945 1.00 0.00 C ATOM 88 O CYS A 8 3.683 10.281 1.074 1.00 0.00 O ATOM 89 CB CYS A 8 4.998 7.973 2.397 1.00 0.00 C ATOM 90 SG CYS A 8 5.555 6.298 2.787 1.00 0.00 S ATOM 0 H CYS A 8 3.348 8.313 0.032 1.00 0.00 H new ATOM 0 HA CYS A 8 2.954 7.615 2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.579 8.340 1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.227 8.618 3.245 1.00 0.00 H new ATOM 95 N ARG A 9 2.195 10.053 2.747 1.00 0.00 N ATOM 96 CA ARG A 9 1.315 11.135 2.364 1.00 0.00 C ATOM 97 C ARG A 9 2.061 12.454 2.188 1.00 0.00 C ATOM 98 O ARG A 9 2.345 13.167 3.149 1.00 0.00 O ATOM 99 CB ARG A 9 0.142 11.232 3.324 1.00 0.00 C ATOM 100 CG ARG A 9 -0.882 12.200 2.746 1.00 0.00 C ATOM 101 CD ARG A 9 -1.295 11.928 1.290 1.00 0.00 C ATOM 102 NE ARG A 9 -2.586 12.545 0.953 1.00 0.00 N ATOM 103 CZ ARG A 9 -2.819 13.859 0.776 1.00 0.00 C ATOM 104 NH1 ARG A 9 -1.836 14.768 0.897 1.00 0.00 N ATOM 105 NH2 ARG A 9 -4.056 14.271 0.472 1.00 0.00 N ATOM 0 H ARG A 9 2.012 9.678 3.678 1.00 0.00 H new ATOM 0 HA ARG A 9 0.905 10.908 1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.308 10.250 3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.480 11.578 4.301 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.775 12.174 3.370 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.478 13.211 2.809 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.526 12.310 0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.355 10.852 1.126 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.382 11.917 0.843 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.889 14.467 1.128 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.037 15.758 0.758 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.811 13.592 0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.244 15.264 0.336 1.00 0.00 H new ATOM 119 N ASN A 10 2.409 12.709 0.926 1.00 0.00 N ATOM 120 CA ASN A 10 3.508 13.548 0.469 1.00 0.00 C ATOM 121 C ASN A 10 4.643 13.652 1.509 1.00 0.00 C ATOM 122 O ASN A 10 4.874 14.734 2.045 1.00 0.00 O ATOM 123 CB ASN A 10 2.953 14.909 0.042 1.00 0.00 C ATOM 124 CG ASN A 10 2.082 14.838 -1.217 1.00 0.00 C ATOM 125 OD1 ASN A 10 2.548 15.136 -2.315 1.00 0.00 O ATOM 126 ND2 ASN A 10 0.814 14.445 -1.062 1.00 0.00 N ATOM 0 H ASN A 10 1.892 12.305 0.145 1.00 0.00 H new ATOM 0 HA ASN A 10 3.975 13.082 -0.399 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.365 15.327 0.859 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.783 15.593 -0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.196 14.384 -1.871 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.464 14.206 -0.134 1.00 0.00 H new ATOM 133 N CYS A 11 5.303 12.511 1.787 1.00 0.00 N ATOM 134 CA CYS A 11 6.339 12.254 2.802 1.00 0.00 C ATOM 135 C CYS A 11 5.799 11.455 4.000 1.00 0.00 C ATOM 136 O CYS A 11 6.561 10.717 4.624 1.00 0.00 O ATOM 137 CB CYS A 11 7.052 13.535 3.289 1.00 0.00 C ATOM 138 SG CYS A 11 8.415 13.377 4.479 1.00 0.00 S ATOM 0 H CYS A 11 5.103 11.665 1.254 1.00 0.00 H new ATOM 0 HA CYS A 11 7.085 11.645 2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.439 14.052 2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.298 14.184 3.735 1.00 0.00 H new ATOM 0 HG CYS A 11 8.282 12.269 5.146 1.00 0.00 H new ATOM 143 N LYS A 12 4.519 11.631 4.369 1.00 0.00 N ATOM 144 CA LYS A 12 4.029 11.288 5.707 1.00 0.00 C ATOM 145 C LYS A 12 3.356 9.914 5.696 1.00 0.00 C ATOM 146 O LYS A 12 2.138 9.830 5.538 1.00 0.00 O ATOM 147 CB LYS A 12 3.108 12.397 6.254 1.00 0.00 C ATOM 148 CG LYS A 12 3.786 13.775 6.360 1.00 0.00 C ATOM 149 CD LYS A 12 5.016 13.763 7.284 1.00 0.00 C ATOM 150 CE LYS A 12 5.493 15.178 7.644 1.00 0.00 C ATOM 151 NZ LYS A 12 5.925 15.940 6.460 1.00 0.00 N ATOM 0 H LYS A 12 3.803 12.012 3.751 1.00 0.00 H new ATOM 0 HA LYS A 12 4.877 11.221 6.389 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.234 12.482 5.608 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.748 12.103 7.240 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.087 14.104 5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.065 14.503 6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.775 13.220 8.198 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.827 13.222 6.797 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.687 15.714 8.144 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.319 15.111 8.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.254 16.882 6.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.701 15.435 5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.126 16.042 5.802 1.00 0.00 H new ATOM 165 N PHE A 13 4.171 8.859 5.876 1.00 0.00 N ATOM 166 CA PHE A 13 3.837 7.432 5.870 1.00 0.00 C ATOM 167 C PHE A 13 2.355 7.143 6.149 1.00 0.00 C ATOM 168 O PHE A 13 1.856 7.467 7.227 1.00 0.00 O ATOM 169 CB PHE A 13 4.748 6.659 6.837 1.00 0.00 C ATOM 170 CG PHE A 13 6.231 6.667 6.482 1.00 0.00 C ATOM 171 CD1 PHE A 13 7.053 7.733 6.916 1.00 0.00 C ATOM 172 CD2 PHE A 13 6.797 5.613 5.727 1.00 0.00 C ATOM 173 CE1 PHE A 13 8.423 7.754 6.582 1.00 0.00 C ATOM 174 CE2 PHE A 13 8.161 5.655 5.367 1.00 0.00 C ATOM 175 CZ PHE A 13 8.973 6.714 5.804 1.00 0.00 C ATOM 0 H PHE A 13 5.167 9.001 6.044 1.00 0.00 H new ATOM 0 HA PHE A 13 4.017 7.080 4.854 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.628 7.078 7.836 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.408 5.624 6.882 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.630 8.533 7.505 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.185 4.776 5.426 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.050 8.565 6.921 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.581 4.871 4.754 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.021 6.732 5.544 1.00 0.00 H new ATOM 185 N LEU A 14 1.658 6.572 5.153 1.00 0.00 N ATOM 186 CA LEU A 14 0.210 6.429 5.102 1.00 0.00 C ATOM 187 C LEU A 14 -0.364 5.565 6.227 1.00 0.00 C ATOM 188 O LEU A 14 0.337 5.020 7.080 1.00 0.00 O ATOM 189 CB LEU A 14 -0.220 5.906 3.712 1.00 0.00 C ATOM 190 CG LEU A 14 -0.368 6.997 2.646 1.00 0.00 C ATOM 191 CD1 LEU A 14 -0.487 6.420 1.239 1.00 0.00 C ATOM 192 CD2 LEU A 14 -1.581 7.908 2.909 1.00 0.00 C ATOM 0 H LEU A 14 2.117 6.183 4.329 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.211 7.422 5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.513 5.176 3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.170 5.381 3.812 1.00 0.00 H new ATOM 0 HG LEU A 14 0.545 7.589 2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.590 7.233 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.407 5.841 1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.363 5.774 1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.644 8.665 2.127 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.492 7.310 2.909 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.467 8.395 3.877 1.00 0.00 H new ATOM 204 N LYS A 15 -1.695 5.522 6.209 1.00 0.00 N ATOM 205 CA LYS A 15 -2.565 5.232 7.340 1.00 0.00 C ATOM 206 C LYS A 15 -2.799 3.724 7.530 1.00 0.00 C ATOM 207 O LYS A 15 -3.919 3.313 7.833 1.00 0.00 O ATOM 208 CB LYS A 15 -3.881 6.015 7.146 1.00 0.00 C ATOM 209 CG LYS A 15 -3.638 7.528 6.987 1.00 0.00 C ATOM 210 CD LYS A 15 -4.933 8.324 6.780 1.00 0.00 C ATOM 211 CE LYS A 15 -5.603 8.043 5.426 1.00 0.00 C ATOM 212 NZ LYS A 15 -6.756 8.932 5.200 1.00 0.00 N ATOM 0 H LYS A 15 -2.222 5.699 5.354 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.083 5.557 8.262 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.400 5.637 6.265 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.535 5.841 8.001 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.125 7.903 7.873 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.975 7.697 6.139 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.632 8.084 7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.714 9.389 6.856 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.876 8.177 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.930 7.004 5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.185 8.716 4.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.460 8.786 5.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.438 9.922 5.211 1.00 0.00 H new ATOM 226 N GLU A 16 -1.735 2.916 7.369 1.00 0.00 N ATOM 227 CA GLU A 16 -1.696 1.459 7.470 1.00 0.00 C ATOM 228 C GLU A 16 -2.979 0.794 6.952 1.00 0.00 C ATOM 229 O GLU A 16 -3.849 0.408 7.733 1.00 0.00 O ATOM 230 CB GLU A 16 -1.293 1.038 8.898 1.00 0.00 C ATOM 231 CG GLU A 16 -1.205 -0.483 9.122 1.00 0.00 C ATOM 232 CD GLU A 16 -0.287 -1.203 8.134 1.00 0.00 C ATOM 233 OE1 GLU A 16 -0.781 -1.541 7.036 1.00 0.00 O ATOM 234 OE2 GLU A 16 0.888 -1.419 8.501 1.00 0.00 O ATOM 0 H GLU A 16 -0.816 3.300 7.149 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.922 1.084 6.801 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.326 1.482 9.133 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.014 1.454 9.601 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.850 -0.671 10.135 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.206 -0.909 9.050 1.00 0.00 H new ATOM 241 N GLY A 17 -3.092 0.702 5.622 1.00 0.00 N ATOM 242 CA GLY A 17 -4.276 0.229 4.921 1.00 0.00 C ATOM 243 C GLY A 17 -4.739 1.226 3.852 1.00 0.00 C ATOM 244 O GLY A 17 -5.943 1.315 3.608 1.00 0.00 O ATOM 0 H GLY A 17 -2.335 0.964 4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.062 -0.732 4.454 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.081 0.063 5.637 1.00 0.00 H new ATOM 248 N THR A 18 -3.808 1.955 3.204 1.00 0.00 N ATOM 249 CA THR A 18 -4.106 2.858 2.094 1.00 0.00 C ATOM 250 C THR A 18 -3.660 2.242 0.765 1.00 0.00 C ATOM 251 O THR A 18 -2.479 2.274 0.421 1.00 0.00 O ATOM 252 CB THR A 18 -3.486 4.242 2.290 1.00 0.00 C ATOM 253 OG1 THR A 18 -3.927 4.814 3.508 1.00 0.00 O ATOM 254 CG2 THR A 18 -3.902 5.125 1.104 1.00 0.00 C ATOM 0 H THR A 18 -2.818 1.927 3.447 1.00 0.00 H new ATOM 0 HA THR A 18 -5.187 2.996 2.070 1.00 0.00 H new ATOM 0 HB THR A 18 -2.400 4.161 2.334 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.099 5.770 3.377 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.471 6.119 1.222 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.542 4.681 0.176 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.989 5.202 1.072 1.00 0.00 H new ATOM 262 N ILE A 19 -4.629 1.719 0.010 1.00 0.00 N ATOM 263 CA ILE A 19 -4.449 0.931 -1.193 1.00 0.00 C ATOM 264 C ILE A 19 -3.830 1.756 -2.331 1.00 0.00 C ATOM 265 O ILE A 19 -4.328 2.825 -2.685 1.00 0.00 O ATOM 266 CB ILE A 19 -5.805 0.284 -1.541 1.00 0.00 C ATOM 267 CG1 ILE A 19 -5.684 -1.129 -2.101 1.00 0.00 C ATOM 268 CG2 ILE A 19 -6.765 1.169 -2.361 1.00 0.00 C ATOM 269 CD1 ILE A 19 -4.881 -1.190 -3.392 1.00 0.00 C ATOM 0 H ILE A 19 -5.614 1.846 0.243 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.725 0.133 -1.028 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.290 0.188 -0.569 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.213 -1.770 -1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.682 -1.529 -2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.689 0.623 -2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.990 2.077 -1.802 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.296 1.433 -3.309 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.830 -2.221 -3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.364 -0.574 -4.150 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.872 -0.818 -3.211 1.00 0.00 H new ATOM 281 N CYS A 20 -2.736 1.235 -2.898 1.00 0.00 N ATOM 282 CA CYS A 20 -2.108 1.741 -4.121 1.00 0.00 C ATOM 283 C CYS A 20 -3.024 1.559 -5.338 1.00 0.00 C ATOM 284 O CYS A 20 -3.389 2.538 -5.989 1.00 0.00 O ATOM 285 CB CYS A 20 -0.733 1.101 -4.380 1.00 0.00 C ATOM 286 SG CYS A 20 0.662 1.809 -3.468 1.00 0.00 S ATOM 0 H CYS A 20 -2.251 0.428 -2.507 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.948 2.808 -3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.798 0.040 -4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.517 1.172 -5.446 1.00 0.00 H new ATOM 291 N LYS A 21 -3.370 0.301 -5.643 1.00 0.00 N ATOM 292 CA LYS A 21 -4.241 -0.095 -6.749 1.00 0.00 C ATOM 293 C LYS A 21 -5.699 0.296 -6.423 1.00 0.00 C ATOM 294 O LYS A 21 -6.020 1.483 -6.465 1.00 0.00 O ATOM 295 CB LYS A 21 -4.036 -1.594 -7.063 1.00 0.00 C ATOM 296 CG LYS A 21 -2.580 -1.985 -7.379 1.00 0.00 C ATOM 297 CD LYS A 21 -2.043 -1.341 -8.667 1.00 0.00 C ATOM 298 CE LYS A 21 -0.608 -1.812 -8.949 1.00 0.00 C ATOM 299 NZ LYS A 21 -0.090 -1.253 -10.210 1.00 0.00 N ATOM 0 H LYS A 21 -3.036 -0.497 -5.103 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.983 0.439 -7.664 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.380 -2.181 -6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.664 -1.864 -7.912 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.944 -1.694 -6.543 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.514 -3.069 -7.468 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.688 -1.601 -9.506 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.063 -0.255 -8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.041 -1.515 -8.125 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.585 -2.901 -8.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.880 -1.592 -10.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.695 -1.557 -10.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.089 -0.214 -10.155 1.00 0.00 H new ATOM 419 N ASP A 29 -5.736 -6.186 -3.307 1.00 0.00 N ATOM 420 CA ASP A 29 -5.301 -4.928 -2.706 1.00 0.00 C ATOM 421 C ASP A 29 -3.821 -4.972 -2.293 1.00 0.00 C ATOM 422 O ASP A 29 -3.224 -6.045 -2.219 1.00 0.00 O ATOM 423 CB ASP A 29 -6.208 -4.524 -1.526 1.00 0.00 C ATOM 424 CG ASP A 29 -6.904 -5.686 -0.797 1.00 0.00 C ATOM 425 OD1 ASP A 29 -6.178 -6.528 -0.226 1.00 0.00 O ATOM 426 OD2 ASP A 29 -8.153 -5.714 -0.816 1.00 0.00 O ATOM 0 HA ASP A 29 -5.395 -4.157 -3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.609 -3.971 -0.803 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.972 -3.840 -1.895 1.00 0.00 H new ATOM 431 N ASP A 30 -3.236 -3.786 -2.042 1.00 0.00 N ATOM 432 CA ASP A 30 -1.805 -3.584 -1.793 1.00 0.00 C ATOM 433 C ASP A 30 -1.595 -2.199 -1.165 1.00 0.00 C ATOM 434 O ASP A 30 -1.518 -1.191 -1.864 1.00 0.00 O ATOM 435 CB ASP A 30 -1.001 -3.675 -3.099 1.00 0.00 C ATOM 436 CG ASP A 30 -0.924 -5.085 -3.688 1.00 0.00 C ATOM 437 OD1 ASP A 30 -0.211 -5.916 -3.085 1.00 0.00 O ATOM 438 OD2 ASP A 30 -1.585 -5.310 -4.727 1.00 0.00 O ATOM 0 H ASP A 30 -3.768 -2.916 -2.007 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.456 -4.364 -1.117 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.449 -3.009 -3.836 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.011 -3.313 -2.916 1.00 0.00 H new ATOM 443 N TYR A 31 -1.506 -2.168 0.165 1.00 0.00 N ATOM 444 CA TYR A 31 -1.615 -0.971 0.999 1.00 0.00 C ATOM 445 C TYR A 31 -0.244 -0.422 1.426 1.00 0.00 C ATOM 446 O TYR A 31 0.629 -1.180 1.843 1.00 0.00 O ATOM 447 CB TYR A 31 -2.443 -1.319 2.247 1.00 0.00 C ATOM 448 CG TYR A 31 -3.754 -2.056 1.981 1.00 0.00 C ATOM 449 CD1 TYR A 31 -4.930 -1.337 1.682 1.00 0.00 C ATOM 450 CD2 TYR A 31 -3.802 -3.469 2.037 1.00 0.00 C ATOM 451 CE1 TYR A 31 -6.158 -2.010 1.527 1.00 0.00 C ATOM 452 CE2 TYR A 31 -5.030 -4.145 1.887 1.00 0.00 C ATOM 453 CZ TYR A 31 -6.214 -3.412 1.668 1.00 0.00 C ATOM 454 OH TYR A 31 -7.421 -4.051 1.621 1.00 0.00 O ATOM 0 H TYR A 31 -1.349 -3.013 0.714 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.100 -0.192 0.411 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.830 -1.931 2.909 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.667 -0.396 2.782 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.889 -0.263 1.571 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.894 -4.032 2.195 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.055 -1.453 1.301 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.064 -5.223 1.940 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.035 -3.549 1.045 1.00 0.00 H new ATOM 464 N CYS A 32 -0.103 0.912 1.386 1.00 0.00 N ATOM 465 CA CYS A 32 0.954 1.702 2.017 1.00 0.00 C ATOM 466 C CYS A 32 0.803 1.560 3.535 1.00 0.00 C ATOM 467 O CYS A 32 -0.291 1.765 4.071 1.00 0.00 O ATOM 468 CB CYS A 32 0.883 3.169 1.554 1.00 0.00 C ATOM 469 SG CYS A 32 0.738 3.340 -0.254 1.00 0.00 S ATOM 0 H CYS A 32 -0.766 1.499 0.880 1.00 0.00 H new ATOM 0 HA CYS A 32 1.939 1.339 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.029 3.653 2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.776 3.694 1.892 1.00 0.00 H new ATOM 474 N ASN A 33 1.884 1.113 4.192 1.00 0.00 N ATOM 475 CA ASN A 33 1.805 0.339 5.437 1.00 0.00 C ATOM 476 C ASN A 33 2.570 0.947 6.620 1.00 0.00 C ATOM 477 O ASN A 33 3.020 0.207 7.494 1.00 0.00 O ATOM 478 CB ASN A 33 2.146 -1.146 5.168 1.00 0.00 C ATOM 479 CG ASN A 33 3.609 -1.501 4.960 1.00 0.00 C ATOM 480 OD1 ASN A 33 4.023 -2.642 5.156 1.00 0.00 O ATOM 481 ND2 ASN A 33 4.389 -0.514 4.557 1.00 0.00 N ATOM 0 H ASN A 33 2.839 1.279 3.873 1.00 0.00 H new ATOM 0 HA ASN A 33 0.769 0.388 5.773 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.772 -1.735 6.006 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.593 -1.464 4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.382 -0.682 4.395 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.998 0.416 4.408 1.00 0.00 H new ATOM 488 N GLY A 34 2.711 2.282 6.673 1.00 0.00 N ATOM 489 CA GLY A 34 3.351 2.982 7.786 1.00 0.00 C ATOM 490 C GLY A 34 4.888 2.892 7.770 1.00 0.00 C ATOM 491 O GLY A 34 5.560 3.836 8.186 1.00 0.00 O ATOM 0 H GLY A 34 2.380 2.905 5.937 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.057 4.031 7.761 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.981 2.569 8.725 1.00 0.00 H new ATOM 495 N LYS A 35 5.443 1.756 7.322 1.00 0.00 N ATOM 496 CA LYS A 35 6.872 1.464 7.284 1.00 0.00 C ATOM 497 C LYS A 35 7.524 1.998 6.008 1.00 0.00 C ATOM 498 O LYS A 35 8.613 2.567 6.082 1.00 0.00 O ATOM 499 CB LYS A 35 7.102 -0.051 7.427 1.00 0.00 C ATOM 500 CG LYS A 35 6.500 -0.645 8.713 1.00 0.00 C ATOM 501 CD LYS A 35 6.969 0.103 9.969 1.00 0.00 C ATOM 502 CE LYS A 35 6.541 -0.627 11.249 1.00 0.00 C ATOM 503 NZ LYS A 35 6.979 0.097 12.456 1.00 0.00 N ATOM 0 H LYS A 35 4.878 0.987 6.962 1.00 0.00 H new ATOM 0 HA LYS A 35 7.345 1.974 8.123 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.670 -0.559 6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 35 8.173 -0.251 7.411 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.412 -0.608 8.654 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.779 -1.696 8.792 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.054 0.202 9.951 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.556 1.112 9.969 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.456 -0.735 11.262 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.962 -1.632 11.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.674 -0.423 13.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.016 0.178 12.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.557 1.048 12.463 1.00 0.00 H new ATOM 517 N THR A 36 6.878 1.803 4.847 1.00 0.00 N ATOM 518 CA THR A 36 7.428 2.211 3.555 1.00 0.00 C ATOM 519 C THR A 36 6.370 2.520 2.486 1.00 0.00 C ATOM 520 O THR A 36 5.179 2.214 2.625 1.00 0.00 O ATOM 521 CB THR A 36 8.519 1.225 3.089 1.00 0.00 C ATOM 522 OG1 THR A 36 9.252 1.731 1.990 1.00 0.00 O ATOM 523 CG2 THR A 36 7.963 -0.162 2.746 1.00 0.00 C ATOM 0 H THR A 36 5.962 1.359 4.783 1.00 0.00 H new ATOM 0 HA THR A 36 7.910 3.176 3.709 1.00 0.00 H new ATOM 0 HB THR A 36 9.191 1.113 3.940 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.941 1.304 1.165 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.777 -0.811 2.425 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.484 -0.590 3.627 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.232 -0.072 1.942 1.00 0.00 H new ATOM 531 N CYS A 37 6.882 3.184 1.435 1.00 0.00 N ATOM 532 CA CYS A 37 6.183 3.861 0.342 1.00 0.00 C ATOM 533 C CYS A 37 6.324 3.131 -1.006 1.00 0.00 C ATOM 534 O CYS A 37 6.105 3.737 -2.055 1.00 0.00 O ATOM 535 CB CYS A 37 6.739 5.300 0.209 1.00 0.00 C ATOM 536 SG CYS A 37 7.272 6.125 1.739 1.00 0.00 S ATOM 0 H CYS A 37 7.893 3.264 1.324 1.00 0.00 H new ATOM 0 HA CYS A 37 5.121 3.870 0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.588 5.273 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.972 5.917 -0.259 1.00 0.00 H new ATOM 541 N ASP A 38 6.714 1.850 -0.990 1.00 0.00 N ATOM 542 CA ASP A 38 7.062 1.070 -2.177 1.00 0.00 C ATOM 543 C ASP A 38 5.970 0.022 -2.419 1.00 0.00 C ATOM 544 O ASP A 38 6.252 -1.176 -2.368 1.00 0.00 O ATOM 545 CB ASP A 38 8.463 0.454 -1.975 1.00 0.00 C ATOM 546 CG ASP A 38 9.555 1.527 -1.909 1.00 0.00 C ATOM 547 OD1 ASP A 38 9.981 1.975 -2.997 1.00 0.00 O ATOM 548 OD2 ASP A 38 9.938 1.892 -0.777 1.00 0.00 O ATOM 0 H ASP A 38 6.797 1.316 -0.125 1.00 0.00 H new ATOM 0 HA ASP A 38 7.111 1.695 -3.069 1.00 0.00 H new ATOM 0 HB2 ASP A 38 8.473 -0.131 -1.055 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.679 -0.234 -2.793 1.00 0.00 H new ATOM 553 N CYS A 39 4.730 0.496 -2.661 1.00 0.00 N ATOM 554 CA CYS A 39 3.467 -0.238 -2.710 1.00 0.00 C ATOM 555 C CYS A 39 3.558 -1.649 -2.108 1.00 0.00 C ATOM 556 O CYS A 39 3.620 -2.629 -2.853 1.00 0.00 O ATOM 557 CB CYS A 39 2.890 -0.191 -4.127 1.00 0.00 C ATOM 558 SG CYS A 39 2.296 1.443 -4.651 1.00 0.00 S ATOM 0 H CYS A 39 4.584 1.489 -2.842 1.00 0.00 H new ATOM 0 HA CYS A 39 2.754 0.265 -2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.655 -0.526 -4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.065 -0.900 -4.192 1.00 0.00 H new ATOM 563 N PRO A 40 3.612 -1.744 -0.763 1.00 0.00 N ATOM 564 CA PRO A 40 3.826 -2.977 -0.013 1.00 0.00 C ATOM 565 C PRO A 40 2.875 -4.101 -0.440 1.00 0.00 C ATOM 566 O PRO A 40 1.724 -3.840 -0.796 1.00 0.00 O ATOM 567 CB PRO A 40 3.655 -2.613 1.470 1.00 0.00 C ATOM 568 CG PRO A 40 3.943 -1.114 1.507 1.00 0.00 C ATOM 569 CD PRO A 40 3.506 -0.610 0.139 1.00 0.00 C ATOM 0 HA PRO A 40 4.823 -3.373 -0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.649 -2.837 1.824 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.347 -3.170 2.102 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.389 -0.623 2.307 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.000 -0.917 1.684 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.484 -0.232 0.171 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.139 0.213 -0.193 1.00 0.00 H new ATOM 577 N ARG A 41 3.375 -5.344 -0.415 1.00 0.00 N ATOM 578 CA ARG A 41 2.708 -6.544 -0.886 1.00 0.00 C ATOM 579 C ARG A 41 1.639 -7.066 0.094 1.00 0.00 C ATOM 580 O ARG A 41 1.573 -8.263 0.366 1.00 0.00 O ATOM 581 CB ARG A 41 3.788 -7.576 -1.278 1.00 0.00 C ATOM 582 CG ARG A 41 4.967 -7.841 -0.316 1.00 0.00 C ATOM 583 CD ARG A 41 4.596 -8.367 1.078 1.00 0.00 C ATOM 584 NE ARG A 41 4.060 -7.306 1.946 1.00 0.00 N ATOM 585 CZ ARG A 41 3.587 -7.471 3.194 1.00 0.00 C ATOM 586 NH1 ARG A 41 3.545 -8.680 3.773 1.00 0.00 N ATOM 587 NH2 ARG A 41 3.156 -6.399 3.871 1.00 0.00 N ATOM 0 H ARG A 41 4.305 -5.539 -0.044 1.00 0.00 H new ATOM 0 HA ARG A 41 2.122 -6.317 -1.776 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.285 -8.528 -1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.209 -7.262 -2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.639 -8.559 -0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.526 -6.913 -0.195 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.857 -9.162 0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.477 -8.806 1.545 1.00 0.00 H new ATOM 0 HE ARG A 41 4.046 -6.359 1.566 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.876 -9.500 3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.182 -8.779 4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.190 -5.476 3.439 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.794 -6.506 4.819 1.00 0.00 H new