USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot 180:sc= 0.494 USER MOD Set 1.2: A 58 THR OG1 : rot -60:sc= 0.149 USER MOD Single : A 9 HIS : no HD1:sc=-0.00878 X(o=-0.0088,f=-0.0066) USER MOD Single : A 10 CYS SG : rot 180:sc= -0.586 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.485 X(o=-0.49,f=-0.031) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 164:sc= -1.47 (180deg=-1.91) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -92:sc= -0.107 (180deg=-0.618) USER MOD Single : A 39 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000629) USER MOD Single : A 55 TYR OH : rot -3:sc= 1.06 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -9.011 -0.114 -0.304 1.00 0.00 N ATOM 74 CA HIS A 9 -8.312 -0.660 0.854 1.00 0.00 C ATOM 75 C HIS A 9 -7.127 -1.517 0.419 1.00 0.00 C ATOM 76 O HIS A 9 -7.270 -2.417 -0.409 1.00 0.00 O ATOM 77 CB HIS A 9 -9.270 -1.490 1.710 1.00 0.00 C ATOM 78 CG HIS A 9 -10.009 -0.685 2.734 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.385 -0.628 2.797 1.00 0.00 N ATOM 80 CD2 HIS A 9 -9.555 0.098 3.741 1.00 0.00 C ATOM 81 CE1 HIS A 9 -11.746 0.156 3.798 1.00 0.00 C ATOM 82 NE2 HIS A 9 -10.654 0.608 4.387 1.00 0.00 N ATOM 0 HA HIS A 9 -7.936 0.174 1.447 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.991 -1.984 1.059 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.706 -2.275 2.214 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.521 0.286 3.990 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -12.761 0.387 4.085 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -10.631 1.235 5.192 1.00 0.00 H new ATOM 91 N CYS A 10 -5.959 -1.231 0.983 1.00 0.00 N ATOM 92 CA CYS A 10 -4.748 -1.974 0.652 1.00 0.00 C ATOM 93 C CYS A 10 -3.853 -2.129 1.878 1.00 0.00 C ATOM 94 O CYS A 10 -3.738 -1.215 2.695 1.00 0.00 O ATOM 95 CB CYS A 10 -3.982 -1.270 -0.468 1.00 0.00 C ATOM 96 SG CYS A 10 -3.269 0.321 0.012 1.00 0.00 S ATOM 0 H CYS A 10 -5.825 -0.490 1.671 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.042 -2.967 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.182 -1.925 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.654 -1.115 -1.312 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.639 0.838 -1.001 1.00 0.00 H new ATOM 102 N VAL A 11 -3.222 -3.293 2.000 1.00 0.00 N ATOM 103 CA VAL A 11 -2.338 -3.568 3.126 1.00 0.00 C ATOM 104 C VAL A 11 -0.922 -3.875 2.651 1.00 0.00 C ATOM 105 O VAL A 11 -0.728 -4.482 1.599 1.00 0.00 O ATOM 106 CB VAL A 11 -2.853 -4.751 3.968 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.239 -4.451 4.519 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.864 -6.028 3.141 1.00 0.00 C ATOM 0 H VAL A 11 -3.307 -4.060 1.333 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.324 -2.670 3.744 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.177 -4.897 4.811 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.586 -5.298 5.111 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.196 -3.562 5.148 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.929 -4.278 3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.230 -6.854 3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.517 -5.897 2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.853 -6.250 2.800 1.00 0.00 H new ATOM 118 N ALA A 12 0.064 -3.451 3.435 1.00 0.00 N ATOM 119 CA ALA A 12 1.462 -3.682 3.095 1.00 0.00 C ATOM 120 C ALA A 12 1.772 -5.174 3.029 1.00 0.00 C ATOM 121 O ALA A 12 1.362 -5.941 3.901 1.00 0.00 O ATOM 122 CB ALA A 12 2.371 -2.997 4.106 1.00 0.00 C ATOM 0 H ALA A 12 -0.080 -2.946 4.309 1.00 0.00 H new ATOM 0 HA ALA A 12 1.646 -3.255 2.109 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.412 -3.178 3.840 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.176 -1.925 4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.176 -3.398 5.101 1.00 0.00 H new ATOM 128 N ILE A 13 2.495 -5.578 1.990 1.00 0.00 N ATOM 129 CA ILE A 13 2.859 -6.978 1.812 1.00 0.00 C ATOM 130 C ILE A 13 4.223 -7.274 2.425 1.00 0.00 C ATOM 131 O ILE A 13 4.432 -8.332 3.019 1.00 0.00 O ATOM 132 CB ILE A 13 2.883 -7.368 0.322 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.675 -6.771 -0.403 1.00 0.00 C ATOM 134 CG2 ILE A 13 2.903 -8.881 0.171 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.702 -6.986 -1.900 1.00 0.00 C ATOM 0 H ILE A 13 2.840 -4.956 1.259 1.00 0.00 H new ATOM 0 HA ILE A 13 2.098 -7.569 2.322 1.00 0.00 H new ATOM 0 HB ILE A 13 3.790 -6.965 -0.129 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.764 -7.211 0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.631 -5.701 -0.198 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.920 -9.141 -0.887 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.791 -9.284 0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.012 -9.305 0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.816 -6.537 -2.348 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.595 -6.522 -2.318 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.715 -8.055 -2.114 1.00 0.00 H new ATOM 147 N TYR A 14 5.148 -6.332 2.279 1.00 0.00 N ATOM 148 CA TYR A 14 6.493 -6.492 2.818 1.00 0.00 C ATOM 149 C TYR A 14 6.963 -5.210 3.499 1.00 0.00 C ATOM 150 O TYR A 14 6.640 -4.106 3.060 1.00 0.00 O ATOM 151 CB TYR A 14 7.469 -6.878 1.705 1.00 0.00 C ATOM 152 CG TYR A 14 6.883 -7.834 0.691 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.763 -9.190 0.972 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.448 -7.382 -0.549 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.229 -10.067 0.049 1.00 0.00 C ATOM 156 CE2 TYR A 14 5.911 -8.252 -1.478 1.00 0.00 C ATOM 157 CZ TYR A 14 5.804 -9.593 -1.175 1.00 0.00 C ATOM 158 OH TYR A 14 5.270 -10.463 -2.098 1.00 0.00 O ATOM 0 H TYR A 14 4.991 -5.450 1.792 1.00 0.00 H new ATOM 0 HA TYR A 14 6.466 -7.289 3.561 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.798 -5.974 1.192 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.354 -7.332 2.151 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.093 -9.564 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.531 -6.333 -0.791 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.144 -11.118 0.284 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.577 -7.884 -2.437 1.00 0.00 H new ATOM 0 HH TYR A 14 5.019 -9.969 -2.906 1.00 0.00 H new ATOM 168 N HIS A 15 7.728 -5.366 4.575 1.00 0.00 N ATOM 169 CA HIS A 15 8.245 -4.221 5.317 1.00 0.00 C ATOM 170 C HIS A 15 9.020 -3.282 4.398 1.00 0.00 C ATOM 171 O HIS A 15 10.110 -3.614 3.931 1.00 0.00 O ATOM 172 CB HIS A 15 9.145 -4.693 6.460 1.00 0.00 C ATOM 173 CG HIS A 15 10.143 -3.666 6.899 1.00 0.00 C ATOM 174 ND1 HIS A 15 9.871 -2.714 7.859 1.00 0.00 N ATOM 175 CD2 HIS A 15 11.419 -3.446 6.505 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.936 -1.952 8.034 1.00 0.00 C ATOM 177 NE2 HIS A 15 11.889 -2.376 7.225 1.00 0.00 N ATOM 0 H HIS A 15 8.003 -6.273 4.952 1.00 0.00 H new ATOM 0 HA HIS A 15 7.398 -3.675 5.732 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.523 -4.970 7.311 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.675 -5.592 6.147 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.966 -4.008 5.762 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.014 -1.123 8.722 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.823 -1.974 7.147 1.00 0.00 H new ATOM 186 N PHE A 16 8.450 -2.109 4.142 1.00 0.00 N ATOM 187 CA PHE A 16 9.087 -1.123 3.278 1.00 0.00 C ATOM 188 C PHE A 16 9.568 0.079 4.086 1.00 0.00 C ATOM 189 O PHE A 16 8.869 0.561 4.976 1.00 0.00 O ATOM 190 CB PHE A 16 8.114 -0.663 2.190 1.00 0.00 C ATOM 191 CG PHE A 16 8.596 0.534 1.421 1.00 0.00 C ATOM 192 CD1 PHE A 16 8.473 1.809 1.949 1.00 0.00 C ATOM 193 CD2 PHE A 16 9.172 0.384 0.170 1.00 0.00 C ATOM 194 CE1 PHE A 16 8.915 2.912 1.243 1.00 0.00 C ATOM 195 CE2 PHE A 16 9.617 1.483 -0.541 1.00 0.00 C ATOM 196 CZ PHE A 16 9.489 2.748 -0.002 1.00 0.00 C ATOM 0 H PHE A 16 7.549 -1.819 4.521 1.00 0.00 H new ATOM 0 HA PHE A 16 9.951 -1.593 2.809 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.942 -1.486 1.496 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.154 -0.427 2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.027 1.943 2.923 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.275 -0.604 -0.255 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.812 3.901 1.665 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.064 1.353 -1.516 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.838 3.608 -0.554 1.00 0.00 H new ATOM 206 N GLU A 17 10.768 0.556 3.768 1.00 0.00 N ATOM 207 CA GLU A 17 11.344 1.700 4.465 1.00 0.00 C ATOM 208 C GLU A 17 11.292 2.951 3.593 1.00 0.00 C ATOM 209 O GLU A 17 12.021 3.065 2.609 1.00 0.00 O ATOM 210 CB GLU A 17 12.790 1.405 4.868 1.00 0.00 C ATOM 211 CG GLU A 17 13.248 2.171 6.098 1.00 0.00 C ATOM 212 CD GLU A 17 12.698 1.589 7.386 1.00 0.00 C ATOM 213 OE1 GLU A 17 11.467 1.391 7.468 1.00 0.00 O ATOM 214 OE2 GLU A 17 13.496 1.332 8.310 1.00 0.00 O ATOM 0 H GLU A 17 11.359 0.168 3.033 1.00 0.00 H new ATOM 0 HA GLU A 17 10.754 1.880 5.364 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.895 0.336 5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.448 1.648 4.033 1.00 0.00 H new ATOM 0 HG2 GLU A 17 14.337 2.168 6.138 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.935 3.211 6.011 1.00 0.00 H new ATOM 286 N ILE A 24 6.949 7.294 2.465 1.00 0.00 N ATOM 287 CA ILE A 24 6.427 6.827 3.744 1.00 0.00 C ATOM 288 C ILE A 24 6.795 5.368 3.988 1.00 0.00 C ATOM 289 O ILE A 24 6.983 4.598 3.047 1.00 0.00 O ATOM 290 CB ILE A 24 4.896 6.978 3.815 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.364 6.390 5.123 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.241 6.301 2.620 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.974 6.868 5.479 1.00 0.00 C ATOM 0 HA ILE A 24 6.881 7.447 4.516 1.00 0.00 H new ATOM 0 HB ILE A 24 4.649 8.039 3.788 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.357 5.303 5.047 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.047 6.649 5.932 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.159 6.416 2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.601 6.760 1.699 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.493 5.241 2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.661 6.411 6.418 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.979 7.953 5.588 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.279 6.586 4.689 1.00 0.00 H new ATOM 305 N SER A 25 6.894 4.994 5.260 1.00 0.00 N ATOM 306 CA SER A 25 7.242 3.627 5.629 1.00 0.00 C ATOM 307 C SER A 25 6.019 2.876 6.148 1.00 0.00 C ATOM 308 O SER A 25 5.170 3.448 6.831 1.00 0.00 O ATOM 309 CB SER A 25 8.342 3.627 6.693 1.00 0.00 C ATOM 310 OG SER A 25 7.819 3.960 7.967 1.00 0.00 O ATOM 0 H SER A 25 6.738 5.618 6.052 1.00 0.00 H new ATOM 0 HA SER A 25 7.608 3.119 4.737 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.812 2.644 6.735 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.119 4.340 6.418 1.00 0.00 H new ATOM 0 HG SER A 25 8.541 3.951 8.629 1.00 0.00 H new ATOM 316 N MET A 26 5.936 1.592 5.816 1.00 0.00 N ATOM 317 CA MET A 26 4.818 0.762 6.248 1.00 0.00 C ATOM 318 C MET A 26 5.315 -0.535 6.878 1.00 0.00 C ATOM 319 O MET A 26 6.490 -0.881 6.763 1.00 0.00 O ATOM 320 CB MET A 26 3.900 0.449 5.065 1.00 0.00 C ATOM 321 CG MET A 26 4.650 0.147 3.778 1.00 0.00 C ATOM 322 SD MET A 26 3.602 0.279 2.316 1.00 0.00 S ATOM 323 CE MET A 26 4.549 -0.676 1.133 1.00 0.00 C ATOM 0 H MET A 26 6.630 1.104 5.249 1.00 0.00 H new ATOM 0 HA MET A 26 4.255 1.317 6.998 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.272 -0.405 5.319 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.234 1.296 4.898 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.490 0.835 3.682 1.00 0.00 H new ATOM 0 HG3 MET A 26 5.066 -0.859 3.832 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.918 -0.929 0.281 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.402 -0.089 0.791 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.905 -1.591 1.606 1.00 0.00 H new ATOM 333 N ALA A 27 4.412 -1.248 7.545 1.00 0.00 N ATOM 334 CA ALA A 27 4.760 -2.507 8.191 1.00 0.00 C ATOM 335 C ALA A 27 4.077 -3.684 7.503 1.00 0.00 C ATOM 336 O ALA A 27 2.956 -3.561 7.010 1.00 0.00 O ATOM 337 CB ALA A 27 4.385 -2.465 9.665 1.00 0.00 C ATOM 0 H ALA A 27 3.435 -0.975 7.652 1.00 0.00 H new ATOM 0 HA ALA A 27 5.838 -2.645 8.105 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.651 -3.412 10.135 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.923 -1.653 10.154 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.312 -2.300 9.763 1.00 0.00 H new ATOM 343 N GLU A 28 4.759 -4.825 7.474 1.00 0.00 N ATOM 344 CA GLU A 28 4.217 -6.023 6.845 1.00 0.00 C ATOM 345 C GLU A 28 2.818 -6.328 7.371 1.00 0.00 C ATOM 346 O GLU A 28 2.642 -6.662 8.542 1.00 0.00 O ATOM 347 CB GLU A 28 5.140 -7.218 7.093 1.00 0.00 C ATOM 348 CG GLU A 28 4.973 -8.337 6.078 1.00 0.00 C ATOM 349 CD GLU A 28 5.955 -9.472 6.295 1.00 0.00 C ATOM 350 OE1 GLU A 28 7.076 -9.204 6.777 1.00 0.00 O ATOM 351 OE2 GLU A 28 5.603 -10.628 5.982 1.00 0.00 O ATOM 0 H GLU A 28 5.688 -4.944 7.879 1.00 0.00 H new ATOM 0 HA GLU A 28 4.151 -5.841 5.772 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.175 -6.876 7.078 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.949 -7.613 8.091 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.956 -8.725 6.135 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.105 -7.934 5.074 1.00 0.00 H new ATOM 358 N GLY A 29 1.824 -6.210 6.496 1.00 0.00 N ATOM 359 CA GLY A 29 0.453 -6.476 6.890 1.00 0.00 C ATOM 360 C GLY A 29 -0.176 -5.309 7.625 1.00 0.00 C ATOM 361 O GLY A 29 -1.038 -5.500 8.482 1.00 0.00 O ATOM 0 H GLY A 29 1.944 -5.935 5.521 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.139 -6.704 6.004 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.426 -7.360 7.527 1.00 0.00 H new ATOM 365 N GLU A 30 0.258 -4.098 7.291 1.00 0.00 N ATOM 366 CA GLU A 30 -0.267 -2.896 7.928 1.00 0.00 C ATOM 367 C GLU A 30 -1.407 -2.300 7.109 1.00 0.00 C ATOM 368 O GLU A 30 -1.370 -2.303 5.878 1.00 0.00 O ATOM 369 CB GLU A 30 0.845 -1.859 8.106 1.00 0.00 C ATOM 370 CG GLU A 30 0.412 -0.633 8.891 1.00 0.00 C ATOM 371 CD GLU A 30 -0.191 -0.984 10.237 1.00 0.00 C ATOM 372 OE1 GLU A 30 0.500 -1.642 11.043 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.354 -0.602 10.485 1.00 0.00 O ATOM 0 H GLU A 30 0.971 -3.923 6.583 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.654 -3.175 8.908 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.688 -2.326 8.614 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.199 -1.545 7.124 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.272 0.020 9.042 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.316 -0.071 8.307 1.00 0.00 H new ATOM 380 N ASP A 31 -2.420 -1.789 7.800 1.00 0.00 N ATOM 381 CA ASP A 31 -3.572 -1.189 7.137 1.00 0.00 C ATOM 382 C ASP A 31 -3.226 0.194 6.592 1.00 0.00 C ATOM 383 O ASP A 31 -2.640 1.020 7.293 1.00 0.00 O ATOM 384 CB ASP A 31 -4.750 -1.088 8.108 1.00 0.00 C ATOM 385 CG ASP A 31 -5.269 -2.448 8.532 1.00 0.00 C ATOM 386 OD1 ASP A 31 -5.723 -3.210 7.653 1.00 0.00 O ATOM 387 OD2 ASP A 31 -5.222 -2.750 9.743 1.00 0.00 O ATOM 0 H ASP A 31 -2.467 -1.778 8.819 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.854 -1.829 6.301 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.442 -0.528 8.991 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.557 -0.525 7.639 1.00 0.00 H new ATOM 392 N LEU A 32 -3.591 0.438 5.339 1.00 0.00 N ATOM 393 CA LEU A 32 -3.318 1.720 4.699 1.00 0.00 C ATOM 394 C LEU A 32 -4.554 2.239 3.970 1.00 0.00 C ATOM 395 O LEU A 32 -5.441 1.467 3.604 1.00 0.00 O ATOM 396 CB LEU A 32 -2.153 1.585 3.717 1.00 0.00 C ATOM 397 CG LEU A 32 -0.894 0.908 4.260 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.051 0.356 3.120 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.084 1.885 5.100 1.00 0.00 C ATOM 0 H LEU A 32 -4.077 -0.235 4.746 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.049 2.436 5.476 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.498 1.023 2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.883 2.581 3.365 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.197 0.076 4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.841 -0.122 3.525 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.632 -0.376 2.559 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.243 1.170 2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.808 1.387 5.478 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.209 2.737 4.486 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.688 2.232 5.938 1.00 0.00 H new ATOM 411 N SER A 33 -4.605 3.550 3.761 1.00 0.00 N ATOM 412 CA SER A 33 -5.732 4.172 3.077 1.00 0.00 C ATOM 413 C SER A 33 -5.330 4.642 1.682 1.00 0.00 C ATOM 414 O SER A 33 -4.590 5.615 1.531 1.00 0.00 O ATOM 415 CB SER A 33 -6.261 5.354 3.892 1.00 0.00 C ATOM 416 OG SER A 33 -7.640 5.570 3.642 1.00 0.00 O ATOM 0 H SER A 33 -3.879 4.202 4.056 1.00 0.00 H new ATOM 0 HA SER A 33 -6.520 3.426 2.977 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.106 5.166 4.954 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.698 6.253 3.642 1.00 0.00 H new ATOM 0 HG SER A 33 -7.954 6.329 4.176 1.00 0.00 H new ATOM 422 N LEU A 34 -5.822 3.943 0.665 1.00 0.00 N ATOM 423 CA LEU A 34 -5.515 4.287 -0.719 1.00 0.00 C ATOM 424 C LEU A 34 -5.985 5.700 -1.046 1.00 0.00 C ATOM 425 O LEU A 34 -7.183 5.985 -1.033 1.00 0.00 O ATOM 426 CB LEU A 34 -6.170 3.285 -1.671 1.00 0.00 C ATOM 427 CG LEU A 34 -5.463 3.070 -3.010 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.020 4.400 -3.599 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.274 2.137 -2.841 1.00 0.00 C ATOM 0 H LEU A 34 -6.435 3.135 0.773 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.433 4.246 -0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.241 2.324 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.189 3.616 -1.870 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.167 2.607 -3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.519 4.227 -4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.891 5.036 -3.757 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.332 4.892 -2.911 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.783 1.995 -3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.568 2.572 -2.134 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.618 1.174 -2.464 1.00 0.00 H new ATOM 441 N MET A 35 -5.035 6.581 -1.341 1.00 0.00 N ATOM 442 CA MET A 35 -5.354 7.965 -1.676 1.00 0.00 C ATOM 443 C MET A 35 -5.047 8.254 -3.142 1.00 0.00 C ATOM 444 O MET A 35 -5.929 8.652 -3.902 1.00 0.00 O ATOM 445 CB MET A 35 -4.567 8.923 -0.779 1.00 0.00 C ATOM 446 CG MET A 35 -5.182 9.111 0.597 1.00 0.00 C ATOM 447 SD MET A 35 -6.367 10.469 0.649 1.00 0.00 S ATOM 448 CE MET A 35 -7.913 9.575 0.509 1.00 0.00 C ATOM 0 H MET A 35 -4.039 6.362 -1.355 1.00 0.00 H new ATOM 0 HA MET A 35 -6.421 8.117 -1.510 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.550 8.548 -0.665 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.496 9.893 -1.272 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.679 8.189 0.898 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.390 9.297 1.322 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.199 9.504 -0.541 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.792 8.573 0.921 1.00 0.00 H new ATOM 0 HE3 MET A 35 -8.690 10.103 1.061 1.00 0.00 H new ATOM 458 N GLU A 36 -3.792 8.052 -3.531 1.00 0.00 N ATOM 459 CA GLU A 36 -3.371 8.292 -4.906 1.00 0.00 C ATOM 460 C GLU A 36 -3.101 6.977 -5.630 1.00 0.00 C ATOM 461 O GLU A 36 -2.186 6.236 -5.272 1.00 0.00 O ATOM 462 CB GLU A 36 -2.116 9.168 -4.932 1.00 0.00 C ATOM 463 CG GLU A 36 -1.875 9.845 -6.271 1.00 0.00 C ATOM 464 CD GLU A 36 -1.129 11.158 -6.135 1.00 0.00 C ATOM 465 OE1 GLU A 36 -1.238 11.796 -5.067 1.00 0.00 O ATOM 466 OE2 GLU A 36 -0.435 11.548 -7.098 1.00 0.00 O ATOM 0 H GLU A 36 -3.050 7.723 -2.914 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.179 8.811 -5.421 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.200 9.931 -4.158 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.250 8.555 -4.683 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.308 9.174 -6.916 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.832 10.024 -6.761 1.00 0.00 H new ATOM 473 N GLU A 37 -3.905 6.694 -6.650 1.00 0.00 N ATOM 474 CA GLU A 37 -3.754 5.468 -7.424 1.00 0.00 C ATOM 475 C GLU A 37 -2.491 5.516 -8.279 1.00 0.00 C ATOM 476 O GLU A 37 -1.987 6.592 -8.600 1.00 0.00 O ATOM 477 CB GLU A 37 -4.978 5.247 -8.316 1.00 0.00 C ATOM 478 CG GLU A 37 -6.060 4.401 -7.665 1.00 0.00 C ATOM 479 CD GLU A 37 -7.419 4.597 -8.308 1.00 0.00 C ATOM 480 OE1 GLU A 37 -7.949 5.726 -8.240 1.00 0.00 O ATOM 481 OE2 GLU A 37 -7.953 3.623 -8.878 1.00 0.00 O ATOM 0 H GLU A 37 -4.667 7.297 -6.959 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.668 4.636 -6.725 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.399 6.215 -8.587 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.661 4.767 -9.242 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.781 3.349 -7.728 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.124 4.651 -6.606 1.00 0.00 H new ATOM 488 N ASP A 38 -1.985 4.342 -8.643 1.00 0.00 N ATOM 489 CA ASP A 38 -0.781 4.249 -9.461 1.00 0.00 C ATOM 490 C ASP A 38 -1.133 3.934 -10.911 1.00 0.00 C ATOM 491 O ASP A 38 -1.690 2.878 -11.211 1.00 0.00 O ATOM 492 CB ASP A 38 0.157 3.177 -8.905 1.00 0.00 C ATOM 493 CG ASP A 38 -0.096 1.813 -9.518 1.00 0.00 C ATOM 494 OD1 ASP A 38 -1.117 1.185 -9.168 1.00 0.00 O ATOM 495 OD2 ASP A 38 0.727 1.375 -10.349 1.00 0.00 O ATOM 0 H ASP A 38 -2.390 3.442 -8.385 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.275 5.214 -9.431 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.190 3.470 -9.091 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.033 3.115 -7.824 1.00 0.00 H new ATOM 500 N LYS A 39 -0.804 4.857 -11.808 1.00 0.00 N ATOM 501 CA LYS A 39 -1.084 4.679 -13.228 1.00 0.00 C ATOM 502 C LYS A 39 0.191 4.346 -13.997 1.00 0.00 C ATOM 503 O LYS A 39 0.966 5.235 -14.348 1.00 0.00 O ATOM 504 CB LYS A 39 -1.724 5.943 -13.805 1.00 0.00 C ATOM 505 CG LYS A 39 -0.851 7.179 -13.679 1.00 0.00 C ATOM 506 CD LYS A 39 -1.676 8.454 -13.749 1.00 0.00 C ATOM 507 CE LYS A 39 -0.810 9.689 -13.560 1.00 0.00 C ATOM 508 NZ LYS A 39 0.040 9.958 -14.753 1.00 0.00 N ATOM 0 H LYS A 39 -0.343 5.737 -11.577 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.779 3.846 -13.334 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.953 5.776 -14.858 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.671 6.124 -13.298 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.308 7.147 -12.734 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.106 7.182 -14.475 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.183 8.508 -14.712 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.450 8.430 -12.982 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.446 10.552 -13.365 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.175 9.557 -12.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.603 10.817 -14.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.677 9.152 -14.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.566 10.093 -15.588 1.00 0.00 H new ATOM 522 N GLY A 40 0.402 3.059 -14.256 1.00 0.00 N ATOM 523 CA GLY A 40 1.584 2.632 -14.982 1.00 0.00 C ATOM 524 C GLY A 40 2.861 3.207 -14.401 1.00 0.00 C ATOM 525 O GLY A 40 3.887 3.267 -15.078 1.00 0.00 O ATOM 0 H GLY A 40 -0.225 2.304 -13.976 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.641 1.544 -14.969 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.495 2.935 -16.025 1.00 0.00 H new ATOM 529 N ASP A 41 2.798 3.631 -13.143 1.00 0.00 N ATOM 530 CA ASP A 41 3.958 4.204 -12.471 1.00 0.00 C ATOM 531 C ASP A 41 4.459 3.278 -11.367 1.00 0.00 C ATOM 532 O ASP A 41 5.642 3.282 -11.029 1.00 0.00 O ATOM 533 CB ASP A 41 3.609 5.574 -11.885 1.00 0.00 C ATOM 534 CG ASP A 41 3.727 6.687 -12.908 1.00 0.00 C ATOM 535 OD1 ASP A 41 3.663 6.389 -14.118 1.00 0.00 O ATOM 536 OD2 ASP A 41 3.883 7.856 -12.497 1.00 0.00 O ATOM 0 H ASP A 41 1.956 3.589 -12.569 1.00 0.00 H new ATOM 0 HA ASP A 41 4.752 4.324 -13.208 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.592 5.550 -11.493 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.269 5.785 -11.044 1.00 0.00 H new ATOM 541 N GLY A 42 3.549 2.485 -10.808 1.00 0.00 N ATOM 542 CA GLY A 42 3.918 1.566 -9.748 1.00 0.00 C ATOM 543 C GLY A 42 3.985 2.241 -8.393 1.00 0.00 C ATOM 544 O GLY A 42 4.467 1.654 -7.423 1.00 0.00 O ATOM 0 H GLY A 42 2.564 2.463 -11.071 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.195 0.752 -9.709 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.886 1.122 -9.977 1.00 0.00 H new ATOM 548 N TRP A 43 3.503 3.476 -8.324 1.00 0.00 N ATOM 549 CA TRP A 43 3.513 4.232 -7.077 1.00 0.00 C ATOM 550 C TRP A 43 2.092 4.496 -6.590 1.00 0.00 C ATOM 551 O TRP A 43 1.266 5.046 -7.320 1.00 0.00 O ATOM 552 CB TRP A 43 4.255 5.557 -7.265 1.00 0.00 C ATOM 553 CG TRP A 43 5.738 5.392 -7.408 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.472 5.537 -8.550 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.665 5.047 -6.373 1.00 0.00 C ATOM 556 NE1 TRP A 43 7.801 5.305 -8.287 1.00 0.00 N ATOM 557 CE2 TRP A 43 7.945 5.003 -6.959 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.539 4.775 -5.008 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.088 4.696 -6.226 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.674 4.469 -4.282 1.00 0.00 C ATOM 561 CH2 TRP A 43 8.936 4.433 -4.892 1.00 0.00 C ATOM 0 H TRP A 43 3.100 3.976 -9.117 1.00 0.00 H new ATOM 0 HA TRP A 43 4.031 3.637 -6.325 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.866 6.061 -8.150 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.049 6.205 -6.413 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.068 5.796 -9.518 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.557 5.350 -8.970 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.571 4.803 -4.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.061 4.666 -6.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.588 4.254 -3.227 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.805 4.193 -4.297 1.00 0.00 H new ATOM 572 N THR A 44 1.813 4.101 -5.352 1.00 0.00 N ATOM 573 CA THR A 44 0.492 4.294 -4.768 1.00 0.00 C ATOM 574 C THR A 44 0.583 5.017 -3.429 1.00 0.00 C ATOM 575 O THR A 44 1.102 4.475 -2.453 1.00 0.00 O ATOM 576 CB THR A 44 -0.235 2.951 -4.564 1.00 0.00 C ATOM 577 OG1 THR A 44 0.187 2.011 -5.559 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.743 3.135 -4.639 1.00 0.00 C ATOM 0 H THR A 44 2.485 3.645 -4.734 1.00 0.00 H new ATOM 0 HA THR A 44 -0.077 4.904 -5.470 1.00 0.00 H new ATOM 0 HB THR A 44 0.019 2.571 -3.574 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.278 1.159 -5.422 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.235 2.173 -4.492 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.064 3.829 -3.862 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.013 3.535 -5.617 1.00 0.00 H new ATOM 586 N ARG A 45 0.074 6.245 -3.389 1.00 0.00 N ATOM 587 CA ARG A 45 0.099 7.043 -2.169 1.00 0.00 C ATOM 588 C ARG A 45 -1.009 6.609 -1.213 1.00 0.00 C ATOM 589 O ARG A 45 -2.188 6.621 -1.567 1.00 0.00 O ATOM 590 CB ARG A 45 -0.052 8.528 -2.502 1.00 0.00 C ATOM 591 CG ARG A 45 0.401 9.452 -1.384 1.00 0.00 C ATOM 592 CD ARG A 45 0.508 10.892 -1.861 1.00 0.00 C ATOM 593 NE ARG A 45 0.308 11.845 -0.773 1.00 0.00 N ATOM 594 CZ ARG A 45 0.083 13.141 -0.962 1.00 0.00 C ATOM 595 NH1 ARG A 45 0.028 13.634 -2.192 1.00 0.00 N ATOM 596 NH2 ARG A 45 -0.090 13.945 0.079 1.00 0.00 N ATOM 0 H ARG A 45 -0.360 6.708 -4.187 1.00 0.00 H new ATOM 0 HA ARG A 45 1.060 6.884 -1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.523 8.750 -3.401 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.097 8.736 -2.732 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.303 9.394 -0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.368 9.120 -1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.489 11.054 -2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.232 11.072 -2.641 1.00 0.00 H new ATOM 0 HE ARG A 45 0.343 11.497 0.185 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.158 13.018 -2.995 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.145 14.629 -2.335 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.050 13.569 1.026 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.263 14.940 -0.068 1.00 0.00 H new ATOM 610 N VAL A 46 -0.622 6.227 -0.001 1.00 0.00 N ATOM 611 CA VAL A 46 -1.582 5.791 1.006 1.00 0.00 C ATOM 612 C VAL A 46 -1.413 6.575 2.303 1.00 0.00 C ATOM 613 O VAL A 46 -0.429 7.292 2.483 1.00 0.00 O ATOM 614 CB VAL A 46 -1.436 4.287 1.306 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.623 3.469 0.038 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.084 3.999 1.941 1.00 0.00 C ATOM 0 H VAL A 46 0.350 6.210 0.308 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.575 5.979 0.598 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.213 3.999 2.014 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.516 2.409 0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.617 3.653 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.870 3.758 -0.696 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.002 2.932 2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.710 4.302 1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.006 4.556 2.874 1.00 0.00 H new ATOM 626 N ARG A 47 -2.380 6.433 3.204 1.00 0.00 N ATOM 627 CA ARG A 47 -2.339 7.128 4.484 1.00 0.00 C ATOM 628 C ARG A 47 -2.227 6.137 5.638 1.00 0.00 C ATOM 629 O ARG A 47 -2.623 4.977 5.514 1.00 0.00 O ATOM 630 CB ARG A 47 -3.590 7.992 4.659 1.00 0.00 C ATOM 631 CG ARG A 47 -3.438 9.076 5.714 1.00 0.00 C ATOM 632 CD ARG A 47 -4.788 9.631 6.141 1.00 0.00 C ATOM 633 NE ARG A 47 -5.217 10.740 5.294 1.00 0.00 N ATOM 634 CZ ARG A 47 -4.818 11.995 5.469 1.00 0.00 C ATOM 635 NH1 ARG A 47 -3.984 12.298 6.454 1.00 0.00 N ATOM 636 NH2 ARG A 47 -5.252 12.950 4.656 1.00 0.00 N ATOM 0 H ARG A 47 -3.201 5.843 3.071 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.458 7.770 4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.836 8.457 3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.430 7.351 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.919 8.670 6.582 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.819 9.883 5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.534 8.837 6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -4.731 9.967 7.176 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.858 10.540 4.526 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.647 11.567 7.080 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.679 13.262 6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.892 12.721 3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.945 13.913 4.791 1.00 0.00 H new ATOM 650 N ARG A 48 -1.686 6.601 6.760 1.00 0.00 N ATOM 651 CA ARG A 48 -1.521 5.754 7.936 1.00 0.00 C ATOM 652 C ARG A 48 -2.441 6.207 9.065 1.00 0.00 C ATOM 653 O ARG A 48 -2.787 7.384 9.165 1.00 0.00 O ATOM 654 CB ARG A 48 -0.066 5.779 8.408 1.00 0.00 C ATOM 655 CG ARG A 48 0.807 4.725 7.747 1.00 0.00 C ATOM 656 CD ARG A 48 2.285 4.998 7.981 1.00 0.00 C ATOM 657 NE ARG A 48 2.710 4.599 9.320 1.00 0.00 N ATOM 658 CZ ARG A 48 2.945 3.340 9.672 1.00 0.00 C ATOM 659 NH1 ARG A 48 2.797 2.363 8.788 1.00 0.00 N ATOM 660 NH2 ARG A 48 3.329 3.056 10.910 1.00 0.00 N ATOM 0 H ARG A 48 -1.355 7.558 6.880 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.789 4.734 7.659 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.355 6.764 8.208 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.041 5.634 9.488 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.551 3.741 8.140 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.605 4.703 6.676 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.875 4.461 7.238 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.484 6.060 7.839 1.00 0.00 H new ATOM 0 HE ARG A 48 2.833 5.327 10.024 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.502 2.577 7.835 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.978 1.397 9.061 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.444 3.805 11.593 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.509 2.089 11.179 1.00 0.00 H new ATOM 725 N GLU A 53 1.492 10.004 5.128 1.00 0.00 N ATOM 726 CA GLU A 53 1.287 9.756 3.706 1.00 0.00 C ATOM 727 C GLU A 53 2.619 9.719 2.963 1.00 0.00 C ATOM 728 O GLU A 53 3.593 10.343 3.381 1.00 0.00 O ATOM 729 CB GLU A 53 0.383 10.833 3.102 1.00 0.00 C ATOM 730 CG GLU A 53 -0.992 10.904 3.745 1.00 0.00 C ATOM 731 CD GLU A 53 -0.974 11.616 5.083 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.004 12.865 5.091 1.00 0.00 O ATOM 733 OE2 GLU A 53 -0.931 10.926 6.123 1.00 0.00 O ATOM 0 HA GLU A 53 0.804 8.785 3.599 1.00 0.00 H new ATOM 0 HB2 GLU A 53 0.871 11.802 3.200 1.00 0.00 H new ATOM 0 HB3 GLU A 53 0.267 10.642 2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.677 11.420 3.072 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.378 9.894 3.880 1.00 0.00 H new ATOM 740 N GLY A 54 2.653 8.981 1.857 1.00 0.00 N ATOM 741 CA GLY A 54 3.870 8.876 1.073 1.00 0.00 C ATOM 742 C GLY A 54 3.712 7.955 -0.121 1.00 0.00 C ATOM 743 O GLY A 54 2.797 7.132 -0.163 1.00 0.00 O ATOM 0 H GLY A 54 1.860 8.454 1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.163 9.867 0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.677 8.509 1.707 1.00 0.00 H new ATOM 747 N TYR A 55 4.605 8.093 -1.094 1.00 0.00 N ATOM 748 CA TYR A 55 4.559 7.269 -2.297 1.00 0.00 C ATOM 749 C TYR A 55 5.207 5.910 -2.051 1.00 0.00 C ATOM 750 O TYR A 55 6.424 5.809 -1.892 1.00 0.00 O ATOM 751 CB TYR A 55 5.261 7.981 -3.455 1.00 0.00 C ATOM 752 CG TYR A 55 4.378 8.967 -4.184 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.314 8.532 -4.965 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.607 10.334 -4.094 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.504 9.429 -5.634 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.802 11.239 -4.758 1.00 0.00 C ATOM 757 CZ TYR A 55 2.752 10.782 -5.527 1.00 0.00 C ATOM 758 OH TYR A 55 1.948 11.680 -6.192 1.00 0.00 O ATOM 0 H TYR A 55 5.370 8.768 -1.074 1.00 0.00 H new ATOM 0 HA TYR A 55 3.513 7.110 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.136 8.505 -3.071 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.621 7.235 -4.164 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.117 7.474 -5.050 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.429 10.696 -3.494 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.682 9.073 -6.237 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.994 12.299 -4.676 1.00 0.00 H new ATOM 0 HH TYR A 55 1.287 11.193 -6.727 1.00 0.00 H new ATOM 768 N VAL A 56 4.385 4.866 -2.023 1.00 0.00 N ATOM 769 CA VAL A 56 4.877 3.512 -1.800 1.00 0.00 C ATOM 770 C VAL A 56 4.749 2.666 -3.061 1.00 0.00 C ATOM 771 O VAL A 56 3.881 2.891 -3.905 1.00 0.00 O ATOM 772 CB VAL A 56 4.117 2.821 -0.652 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.376 3.535 0.666 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.627 2.769 -0.955 1.00 0.00 C ATOM 0 H VAL A 56 3.375 4.932 -2.152 1.00 0.00 H new ATOM 0 HA VAL A 56 5.929 3.598 -1.529 1.00 0.00 H new ATOM 0 HB VAL A 56 4.482 1.798 -0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.831 3.033 1.465 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.443 3.516 0.887 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.040 4.569 0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.106 2.278 -0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.244 3.783 -1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.462 2.209 -1.876 1.00 0.00 H new ATOM 784 N PRO A 57 5.633 1.666 -3.195 1.00 0.00 N ATOM 785 CA PRO A 57 5.639 0.764 -4.350 1.00 0.00 C ATOM 786 C PRO A 57 4.433 -0.170 -4.363 1.00 0.00 C ATOM 787 O PRO A 57 4.183 -0.893 -3.398 1.00 0.00 O ATOM 788 CB PRO A 57 6.932 -0.035 -4.170 1.00 0.00 C ATOM 789 CG PRO A 57 7.201 0.006 -2.706 1.00 0.00 C ATOM 790 CD PRO A 57 6.694 1.339 -2.228 1.00 0.00 C ATOM 0 HA PRO A 57 5.586 1.309 -5.292 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.817 -1.060 -4.523 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.752 0.406 -4.736 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.694 -0.811 -2.193 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.266 -0.102 -2.502 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.307 1.281 -1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.482 2.092 -2.226 1.00 0.00 H new ATOM 798 N THR A 58 3.687 -0.151 -5.463 1.00 0.00 N ATOM 799 CA THR A 58 2.507 -0.995 -5.601 1.00 0.00 C ATOM 800 C THR A 58 2.835 -2.452 -5.298 1.00 0.00 C ATOM 801 O THR A 58 2.018 -3.176 -4.728 1.00 0.00 O ATOM 802 CB THR A 58 1.910 -0.899 -7.018 1.00 0.00 C ATOM 803 OG1 THR A 58 1.880 0.467 -7.446 1.00 0.00 O ATOM 804 CG2 THR A 58 0.504 -1.478 -7.054 1.00 0.00 C ATOM 0 H THR A 58 3.879 0.440 -6.272 1.00 0.00 H new ATOM 0 HA THR A 58 1.774 -0.633 -4.880 1.00 0.00 H new ATOM 0 HB THR A 58 2.541 -1.477 -7.693 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.323 0.990 -6.832 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.104 -1.399 -8.065 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.534 -2.526 -6.757 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.135 -0.924 -6.366 1.00 0.00 H new ATOM 812 N SER A 59 4.034 -2.876 -5.681 1.00 0.00 N ATOM 813 CA SER A 59 4.469 -4.249 -5.452 1.00 0.00 C ATOM 814 C SER A 59 4.349 -4.618 -3.977 1.00 0.00 C ATOM 815 O SER A 59 4.178 -5.787 -3.630 1.00 0.00 O ATOM 816 CB SER A 59 5.914 -4.434 -5.920 1.00 0.00 C ATOM 817 OG SER A 59 6.062 -4.060 -7.279 1.00 0.00 O ATOM 0 H SER A 59 4.722 -2.289 -6.152 1.00 0.00 H new ATOM 0 HA SER A 59 3.821 -4.910 -6.028 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.580 -3.834 -5.300 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.211 -5.475 -5.792 1.00 0.00 H new ATOM 0 HG SER A 59 6.994 -4.186 -7.553 1.00 0.00 H new ATOM 823 N TYR A 60 4.440 -3.613 -3.113 1.00 0.00 N ATOM 824 CA TYR A 60 4.344 -3.831 -1.675 1.00 0.00 C ATOM 825 C TYR A 60 2.941 -3.511 -1.168 1.00 0.00 C ATOM 826 O TYR A 60 2.749 -3.198 0.008 1.00 0.00 O ATOM 827 CB TYR A 60 5.373 -2.971 -0.938 1.00 0.00 C ATOM 828 CG TYR A 60 6.800 -3.427 -1.141 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.335 -3.551 -2.418 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.613 -3.734 -0.057 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.638 -3.968 -2.608 1.00 0.00 C ATOM 832 CE2 TYR A 60 8.918 -4.150 -0.238 1.00 0.00 C ATOM 833 CZ TYR A 60 9.426 -4.266 -1.516 1.00 0.00 C ATOM 834 OH TYR A 60 10.724 -4.681 -1.700 1.00 0.00 O ATOM 0 H TYR A 60 4.580 -2.640 -3.384 1.00 0.00 H new ATOM 0 HA TYR A 60 4.551 -4.883 -1.478 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.279 -1.939 -1.275 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.145 -2.981 0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.722 -3.317 -3.276 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.218 -3.646 0.944 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.038 -4.060 -3.607 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.537 -4.383 0.616 1.00 0.00 H new ATOM 0 HH TYR A 60 11.140 -4.849 -0.829 1.00 0.00 H new ATOM 844 N LEU A 61 1.963 -3.594 -2.063 1.00 0.00 N ATOM 845 CA LEU A 61 0.576 -3.315 -1.708 1.00 0.00 C ATOM 846 C LEU A 61 -0.352 -4.403 -2.239 1.00 0.00 C ATOM 847 O LEU A 61 -0.420 -4.640 -3.445 1.00 0.00 O ATOM 848 CB LEU A 61 0.151 -1.953 -2.260 1.00 0.00 C ATOM 849 CG LEU A 61 0.915 -0.742 -1.721 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.399 0.540 -2.355 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.804 -0.673 -0.205 1.00 0.00 C ATOM 0 H LEU A 61 2.105 -3.852 -3.040 1.00 0.00 H new ATOM 0 HA LEU A 61 0.502 -3.299 -0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.260 -1.973 -3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.909 -1.812 -2.048 1.00 0.00 H new ATOM 0 HG LEU A 61 1.967 -0.854 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.954 1.391 -1.960 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.532 0.491 -3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.660 0.659 -2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.353 0.194 0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.245 -0.585 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.224 -1.579 0.232 1.00 0.00 H new ATOM 863 N ARG A 62 -1.066 -5.060 -1.331 1.00 0.00 N ATOM 864 CA ARG A 62 -1.990 -6.122 -1.708 1.00 0.00 C ATOM 865 C ARG A 62 -3.434 -5.708 -1.439 1.00 0.00 C ATOM 866 O ARG A 62 -3.857 -5.604 -0.288 1.00 0.00 O ATOM 867 CB ARG A 62 -1.666 -7.406 -0.942 1.00 0.00 C ATOM 868 CG ARG A 62 -2.722 -8.488 -1.091 1.00 0.00 C ATOM 869 CD ARG A 62 -2.503 -9.621 -0.101 1.00 0.00 C ATOM 870 NE ARG A 62 -3.150 -10.858 -0.532 1.00 0.00 N ATOM 871 CZ ARG A 62 -4.446 -11.102 -0.377 1.00 0.00 C ATOM 872 NH1 ARG A 62 -5.230 -10.200 0.196 1.00 0.00 N ATOM 873 NH2 ARG A 62 -4.960 -12.252 -0.796 1.00 0.00 N ATOM 0 H ARG A 62 -1.022 -4.875 -0.329 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.875 -6.306 -2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.709 -7.794 -1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.549 -7.168 0.115 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.711 -8.056 -0.938 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.700 -8.882 -2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.434 -9.795 0.020 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.892 -9.330 0.875 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.575 -11.573 -0.976 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.838 -9.315 0.519 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.225 -10.390 0.314 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.359 -12.948 -1.237 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -5.956 -12.439 -0.677 1.00 0.00 H new ATOM 887 N VAL A 63 -4.185 -5.470 -2.510 1.00 0.00 N ATOM 888 CA VAL A 63 -5.581 -5.068 -2.390 1.00 0.00 C ATOM 889 C VAL A 63 -6.379 -6.085 -1.582 1.00 0.00 C ATOM 890 O VAL A 63 -6.444 -7.263 -1.935 1.00 0.00 O ATOM 891 CB VAL A 63 -6.238 -4.899 -3.773 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.702 -4.513 -3.626 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.485 -3.864 -4.596 1.00 0.00 C ATOM 0 H VAL A 63 -3.850 -5.549 -3.470 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.590 -4.109 -1.872 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.190 -5.853 -4.298 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.149 -4.398 -4.614 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.230 -5.292 -3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.777 -3.571 -3.082 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.962 -3.757 -5.570 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.500 -2.906 -4.077 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.453 -4.187 -4.731 1.00 0.00 H new