USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 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 Set 1.1: A 12 SER OG : rot 180:sc= 0.478 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.79 X(o=-0.31,f=0.13) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 102:sc= 1.3 USER MOD Single : A 23 SER OG : rot 58:sc= 1.2 USER MOD Single : A 25 THR OG1 : rot -56:sc= 0.685 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0.429 USER MOD Single : A 48 ASN : amide:sc= -1.65! K(o=-1.7!,f=0.27) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0406 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 168:sc= 1.01 (180deg=0.894) USER MOD Single : A 57 THR OG1 : rot -119:sc= 0.0279 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.892 -1.288 -1.083 1.00 0.00 N ATOM 110 CA SER A 12 16.698 -1.963 0.193 1.00 0.00 C ATOM 111 C SER A 12 15.426 -2.810 0.124 1.00 0.00 C ATOM 112 O SER A 12 14.691 -2.724 -0.858 1.00 0.00 O ATOM 113 CB SER A 12 16.628 -0.902 1.292 1.00 0.00 C ATOM 114 OG SER A 12 15.289 -0.537 1.568 1.00 0.00 O ATOM 0 HA SER A 12 17.526 -2.635 0.418 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.098 -1.283 2.199 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.192 -0.021 0.987 1.00 0.00 H new ATOM 0 HG SER A 12 15.274 0.142 2.275 1.00 0.00 H new ATOM 120 N PRO A 13 15.138 -3.631 1.142 1.00 0.00 N ATOM 121 CA PRO A 13 14.002 -4.536 1.110 1.00 0.00 C ATOM 122 C PRO A 13 12.712 -3.748 1.233 1.00 0.00 C ATOM 123 O PRO A 13 11.669 -4.154 0.723 1.00 0.00 O ATOM 124 CB PRO A 13 14.175 -5.416 2.343 1.00 0.00 C ATOM 125 CG PRO A 13 14.851 -4.452 3.322 1.00 0.00 C ATOM 126 CD PRO A 13 15.844 -3.747 2.402 1.00 0.00 C ATOM 0 HA PRO A 13 13.956 -5.110 0.184 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.221 -5.781 2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.792 -6.291 2.138 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.142 -3.757 3.772 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.347 -4.976 4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.125 -2.769 2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.763 -4.322 2.292 1.00 0.00 H new ATOM 134 N GLU A 14 12.794 -2.610 1.919 1.00 0.00 N ATOM 135 CA GLU A 14 11.666 -1.722 2.066 1.00 0.00 C ATOM 136 C GLU A 14 11.480 -0.957 0.763 1.00 0.00 C ATOM 137 O GLU A 14 10.355 -0.671 0.366 1.00 0.00 O ATOM 138 CB GLU A 14 11.936 -0.757 3.217 1.00 0.00 C ATOM 139 CG GLU A 14 11.982 -1.467 4.569 1.00 0.00 C ATOM 140 CD GLU A 14 12.166 -0.476 5.718 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.043 0.745 5.468 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.431 -0.948 6.846 1.00 0.00 O ATOM 0 H GLU A 14 13.644 -2.288 2.382 1.00 0.00 H new ATOM 0 HA GLU A 14 10.759 -2.285 2.287 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.883 -0.246 3.045 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.160 0.008 3.237 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.060 -2.030 4.717 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.800 -2.188 4.575 1.00 0.00 H new ATOM 149 N GLN A 15 12.586 -0.625 0.093 1.00 0.00 N ATOM 150 CA GLN A 15 12.559 0.149 -1.135 1.00 0.00 C ATOM 151 C GLN A 15 11.939 -0.642 -2.269 1.00 0.00 C ATOM 152 O GLN A 15 11.412 -0.071 -3.221 1.00 0.00 O ATOM 153 CB GLN A 15 13.995 0.542 -1.494 1.00 0.00 C ATOM 154 CG GLN A 15 14.070 2.058 -1.580 1.00 0.00 C ATOM 155 CD GLN A 15 13.561 2.669 -0.281 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.844 3.664 -0.288 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.934 2.062 0.840 1.00 0.00 N ATOM 0 H GLN A 15 13.524 -0.889 0.393 1.00 0.00 H new ATOM 0 HA GLN A 15 11.949 1.039 -0.982 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.690 0.170 -0.741 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.285 0.093 -2.444 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.098 2.372 -1.763 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.474 2.415 -2.420 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.532 1.236 0.798 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.623 2.421 1.742 1.00 0.00 H new ATOM 166 N GLU A 16 12.005 -1.966 -2.164 1.00 0.00 N ATOM 167 CA GLU A 16 11.459 -2.827 -3.199 1.00 0.00 C ATOM 168 C GLU A 16 9.936 -2.785 -3.188 1.00 0.00 C ATOM 169 O GLU A 16 9.313 -2.951 -4.236 1.00 0.00 O ATOM 170 CB GLU A 16 11.926 -4.265 -2.976 1.00 0.00 C ATOM 171 CG GLU A 16 13.398 -4.457 -3.336 1.00 0.00 C ATOM 172 CD GLU A 16 13.593 -4.507 -4.848 1.00 0.00 C ATOM 173 OE1 GLU A 16 13.441 -5.610 -5.418 1.00 0.00 O ATOM 174 OE2 GLU A 16 13.895 -3.439 -5.423 1.00 0.00 O ATOM 0 H GLU A 16 12.428 -2.460 -1.378 1.00 0.00 H new ATOM 0 HA GLU A 16 11.814 -2.469 -4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.771 -4.538 -1.932 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.316 -4.940 -3.576 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.987 -3.641 -2.917 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.768 -5.379 -2.888 1.00 0.00 H new ATOM 181 N ALA A 17 9.335 -2.560 -2.019 1.00 0.00 N ATOM 182 CA ALA A 17 7.888 -2.443 -1.922 1.00 0.00 C ATOM 183 C ALA A 17 7.448 -0.981 -1.832 1.00 0.00 C ATOM 184 O ALA A 17 6.305 -0.672 -2.157 1.00 0.00 O ATOM 185 CB ALA A 17 7.381 -3.247 -0.729 1.00 0.00 C ATOM 0 H ALA A 17 9.829 -2.456 -1.133 1.00 0.00 H new ATOM 0 HA ALA A 17 7.448 -2.852 -2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.297 -3.155 -0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.649 -4.296 -0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.834 -2.866 0.186 1.00 0.00 H new ATOM 191 N ILE A 18 8.323 -0.071 -1.402 1.00 0.00 N ATOM 192 CA ILE A 18 7.962 1.336 -1.310 1.00 0.00 C ATOM 193 C ILE A 18 7.919 1.960 -2.699 1.00 0.00 C ATOM 194 O ILE A 18 7.081 2.821 -2.952 1.00 0.00 O ATOM 195 CB ILE A 18 8.946 2.059 -0.379 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.640 1.669 1.073 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.837 3.577 -0.538 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.776 2.083 2.011 1.00 0.00 C ATOM 0 H ILE A 18 9.278 -0.285 -1.115 1.00 0.00 H new ATOM 0 HA ILE A 18 6.964 1.436 -0.883 1.00 0.00 H new ATOM 0 HB ILE A 18 9.961 1.762 -0.642 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.712 2.143 1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.486 0.592 1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.544 4.065 0.133 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.064 3.852 -1.568 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.824 3.897 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.529 1.793 3.032 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.698 1.588 1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.911 3.164 1.964 1.00 0.00 H new ATOM 210 N GLU A 19 8.802 1.548 -3.616 1.00 0.00 N ATOM 211 CA GLU A 19 8.815 2.166 -4.934 1.00 0.00 C ATOM 212 C GLU A 19 7.633 1.693 -5.774 1.00 0.00 C ATOM 213 O GLU A 19 7.143 2.451 -6.605 1.00 0.00 O ATOM 214 CB GLU A 19 10.140 1.868 -5.642 1.00 0.00 C ATOM 215 CG GLU A 19 11.281 2.662 -5.000 1.00 0.00 C ATOM 216 CD GLU A 19 12.612 2.364 -5.683 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.735 2.675 -6.888 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.504 1.823 -4.996 1.00 0.00 O ATOM 0 H GLU A 19 9.494 0.813 -3.472 1.00 0.00 H new ATOM 0 HA GLU A 19 8.721 3.245 -4.809 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.356 0.801 -5.588 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.060 2.124 -6.699 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.067 3.729 -5.065 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.349 2.414 -3.941 1.00 0.00 H new ATOM 225 N SER A 20 7.167 0.457 -5.570 1.00 0.00 N ATOM 226 CA SER A 20 6.063 -0.101 -6.332 1.00 0.00 C ATOM 227 C SER A 20 4.710 0.205 -5.686 1.00 0.00 C ATOM 228 O SER A 20 3.683 0.124 -6.357 1.00 0.00 O ATOM 229 CB SER A 20 6.283 -1.605 -6.443 1.00 0.00 C ATOM 230 OG SER A 20 7.387 -1.869 -7.282 1.00 0.00 O ATOM 0 H SER A 20 7.549 -0.179 -4.870 1.00 0.00 H new ATOM 0 HA SER A 20 6.040 0.355 -7.322 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.457 -2.030 -5.454 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.389 -2.083 -6.843 1.00 0.00 H new ATOM 0 HG SER A 20 7.524 -2.837 -7.348 1.00 0.00 H new ATOM 236 N PHE A 21 4.696 0.555 -4.398 1.00 0.00 N ATOM 237 CA PHE A 21 3.472 0.949 -3.714 1.00 0.00 C ATOM 238 C PHE A 21 3.117 2.374 -4.113 1.00 0.00 C ATOM 239 O PHE A 21 1.967 2.679 -4.422 1.00 0.00 O ATOM 240 CB PHE A 21 3.703 0.836 -2.207 1.00 0.00 C ATOM 241 CG PHE A 21 2.519 1.208 -1.342 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.163 2.555 -1.167 1.00 0.00 C ATOM 243 CD2 PHE A 21 1.772 0.206 -0.705 1.00 0.00 C ATOM 244 CE1 PHE A 21 1.075 2.901 -0.355 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.683 0.554 0.104 1.00 0.00 C ATOM 246 CZ PHE A 21 0.332 1.899 0.277 1.00 0.00 C ATOM 0 H PHE A 21 5.528 0.572 -3.808 1.00 0.00 H new ATOM 0 HA PHE A 21 2.641 0.300 -3.992 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.993 -0.189 -1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.545 1.474 -1.936 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.731 3.329 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.036 -0.833 -0.838 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.811 3.939 -0.217 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.111 -0.218 0.597 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.512 2.162 0.898 1.00 0.00 H new ATOM 256 N THR A 22 4.131 3.243 -4.105 1.00 0.00 N ATOM 257 CA THR A 22 4.001 4.632 -4.547 1.00 0.00 C ATOM 258 C THR A 22 3.851 4.709 -6.066 1.00 0.00 C ATOM 259 O THR A 22 3.576 5.773 -6.618 1.00 0.00 O ATOM 260 CB THR A 22 5.231 5.441 -4.132 1.00 0.00 C ATOM 261 OG1 THR A 22 5.701 5.034 -2.863 1.00 0.00 O ATOM 262 CG2 THR A 22 4.912 6.932 -4.042 1.00 0.00 C ATOM 0 H THR A 22 5.070 3.000 -3.790 1.00 0.00 H new ATOM 0 HA THR A 22 3.110 5.047 -4.076 1.00 0.00 H new ATOM 0 HB THR A 22 5.989 5.264 -4.895 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.489 4.462 -2.974 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.807 7.478 -3.745 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.574 7.291 -5.014 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.127 7.092 -3.303 1.00 0.00 H new ATOM 270 N SER A 23 4.026 3.583 -6.764 1.00 0.00 N ATOM 271 CA SER A 23 3.781 3.554 -8.196 1.00 0.00 C ATOM 272 C SER A 23 2.294 3.370 -8.473 1.00 0.00 C ATOM 273 O SER A 23 1.826 3.652 -9.575 1.00 0.00 O ATOM 274 CB SER A 23 4.538 2.409 -8.850 1.00 0.00 C ATOM 275 OG SER A 23 5.928 2.657 -8.874 1.00 0.00 O ATOM 0 H SER A 23 4.332 2.696 -6.363 1.00 0.00 H new ATOM 0 HA SER A 23 4.124 4.502 -8.611 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.341 1.484 -8.308 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.175 2.265 -9.868 1.00 0.00 H new ATOM 0 HG SER A 23 6.252 2.793 -7.959 1.00 0.00 H new ATOM 281 N LEU A 24 1.555 2.894 -7.468 1.00 0.00 N ATOM 282 CA LEU A 24 0.139 2.593 -7.587 1.00 0.00 C ATOM 283 C LEU A 24 -0.700 3.555 -6.752 1.00 0.00 C ATOM 284 O LEU A 24 -1.907 3.664 -6.965 1.00 0.00 O ATOM 285 CB LEU A 24 -0.086 1.154 -7.131 1.00 0.00 C ATOM 286 CG LEU A 24 0.585 0.138 -8.065 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.420 -1.269 -7.497 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.034 0.167 -9.460 1.00 0.00 C ATOM 0 H LEU A 24 1.934 2.707 -6.540 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.171 2.710 -8.625 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.305 1.030 -6.121 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.156 0.952 -7.086 1.00 0.00 H new ATOM 0 HG LEU A 24 1.639 0.405 -8.139 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.897 -1.988 -8.162 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.885 -1.321 -6.513 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.641 -1.504 -7.410 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.465 -0.565 -10.095 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.095 -0.075 -9.392 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.085 1.161 -9.890 1.00 0.00 H new ATOM 300 N THR A 25 -0.063 4.250 -5.806 1.00 0.00 N ATOM 301 CA THR A 25 -0.697 5.303 -5.031 1.00 0.00 C ATOM 302 C THR A 25 0.197 6.537 -5.078 1.00 0.00 C ATOM 303 O THR A 25 1.420 6.419 -5.103 1.00 0.00 O ATOM 304 CB THR A 25 -0.960 4.862 -3.588 1.00 0.00 C ATOM 305 OG1 THR A 25 0.254 4.496 -2.966 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.927 3.682 -3.543 1.00 0.00 C ATOM 0 H THR A 25 0.914 4.092 -5.560 1.00 0.00 H new ATOM 0 HA THR A 25 -1.670 5.535 -5.463 1.00 0.00 H new ATOM 0 HB THR A 25 -1.408 5.701 -3.056 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.694 3.797 -3.494 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.096 3.389 -2.507 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.875 3.971 -3.998 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.502 2.842 -4.092 1.00 0.00 H new ATOM 314 N LYS A 26 -0.397 7.728 -5.092 1.00 0.00 N ATOM 315 CA LYS A 26 0.342 8.969 -5.288 1.00 0.00 C ATOM 316 C LYS A 26 0.641 9.679 -3.970 1.00 0.00 C ATOM 317 O LYS A 26 0.794 10.899 -3.939 1.00 0.00 O ATOM 318 CB LYS A 26 -0.377 9.860 -6.306 1.00 0.00 C ATOM 319 CG LYS A 26 -0.610 9.138 -7.640 1.00 0.00 C ATOM 320 CD LYS A 26 0.677 8.547 -8.238 1.00 0.00 C ATOM 321 CE LYS A 26 1.736 9.633 -8.439 1.00 0.00 C ATOM 322 NZ LYS A 26 2.969 9.070 -9.017 1.00 0.00 N ATOM 0 H LYS A 26 -1.401 7.858 -4.968 1.00 0.00 H new ATOM 0 HA LYS A 26 1.319 8.725 -5.705 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.335 10.180 -5.895 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.212 10.760 -6.479 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.335 8.338 -7.492 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.047 9.837 -8.353 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.066 7.772 -7.578 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.454 8.071 -9.193 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.345 10.410 -9.096 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.962 10.107 -7.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.671 9.827 -9.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.353 8.345 -8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.755 8.639 -9.939 1.00 0.00 H new ATOM 336 N CYS A 27 0.728 8.910 -2.882 1.00 0.00 N ATOM 337 CA CYS A 27 1.110 9.433 -1.583 1.00 0.00 C ATOM 338 C CYS A 27 2.630 9.580 -1.528 1.00 0.00 C ATOM 339 O CYS A 27 3.316 9.431 -2.539 1.00 0.00 O ATOM 340 CB CYS A 27 0.591 8.491 -0.495 1.00 0.00 C ATOM 341 SG CYS A 27 0.579 9.337 1.108 1.00 0.00 S ATOM 0 H CYS A 27 0.534 7.909 -2.884 1.00 0.00 H new ATOM 0 HA CYS A 27 0.671 10.417 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.415 8.154 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.221 7.603 -0.441 1.00 0.00 H new ATOM 0 HG CYS A 27 0.134 8.527 2.023 1.00 0.00 H new ATOM 347 N ASP A 28 3.163 9.874 -0.345 1.00 0.00 N ATOM 348 CA ASP A 28 4.593 10.026 -0.144 1.00 0.00 C ATOM 349 C ASP A 28 5.213 8.658 0.167 1.00 0.00 C ATOM 350 O ASP A 28 4.555 7.830 0.795 1.00 0.00 O ATOM 351 CB ASP A 28 4.829 11.041 0.970 1.00 0.00 C ATOM 352 CG ASP A 28 6.285 11.485 1.029 1.00 0.00 C ATOM 353 OD1 ASP A 28 6.617 12.477 0.341 1.00 0.00 O ATOM 354 OD2 ASP A 28 7.057 10.827 1.762 1.00 0.00 O ATOM 0 H ASP A 28 2.610 10.013 0.501 1.00 0.00 H new ATOM 0 HA ASP A 28 5.076 10.402 -1.046 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.190 11.910 0.812 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.543 10.604 1.927 1.00 0.00 H new ATOM 672 N ALA A 46 -1.305 -4.191 1.579 1.00 0.00 N ATOM 673 CA ALA A 46 -1.099 -2.859 2.121 1.00 0.00 C ATOM 674 C ALA A 46 -1.871 -1.804 1.340 1.00 0.00 C ATOM 675 O ALA A 46 -2.238 -0.775 1.901 1.00 0.00 O ATOM 676 CB ALA A 46 0.395 -2.566 2.064 1.00 0.00 C ATOM 0 HA ALA A 46 -1.467 -2.824 3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.586 -1.570 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.934 -3.305 2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.736 -2.612 1.030 1.00 0.00 H new ATOM 682 N LEU A 47 -2.128 -2.040 0.049 1.00 0.00 N ATOM 683 CA LEU A 47 -2.905 -1.100 -0.739 1.00 0.00 C ATOM 684 C LEU A 47 -4.353 -1.114 -0.268 1.00 0.00 C ATOM 685 O LEU A 47 -5.019 -0.086 -0.300 1.00 0.00 O ATOM 686 CB LEU A 47 -2.815 -1.463 -2.222 1.00 0.00 C ATOM 687 CG LEU A 47 -1.429 -1.191 -2.808 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.351 -1.752 -4.223 1.00 0.00 C ATOM 689 CD2 LEU A 47 -1.129 0.304 -2.869 1.00 0.00 C ATOM 0 H LEU A 47 -1.811 -2.865 -0.460 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.504 -0.095 -0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.060 -2.517 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.559 -0.893 -2.778 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.698 -1.672 -2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.362 -1.557 -4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.528 -2.827 -4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.107 -1.274 -4.846 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.136 0.459 -3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.871 0.799 -3.496 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.166 0.724 -1.864 1.00 0.00 H new ATOM 701 N ASN A 48 -4.842 -2.274 0.177 1.00 0.00 N ATOM 702 CA ASN A 48 -6.204 -2.402 0.676 1.00 0.00 C ATOM 703 C ASN A 48 -6.342 -1.602 1.963 1.00 0.00 C ATOM 704 O ASN A 48 -7.383 -1.002 2.216 1.00 0.00 O ATOM 705 CB ASN A 48 -6.509 -3.880 0.937 1.00 0.00 C ATOM 706 CG ASN A 48 -6.018 -4.732 -0.214 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.747 -5.025 -1.156 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.754 -5.126 -0.126 1.00 0.00 N ATOM 0 H ASN A 48 -4.306 -3.142 0.200 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.910 -2.018 -0.060 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.031 -4.198 1.863 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.582 -4.019 1.068 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.346 -5.700 -0.864 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.190 -4.855 0.679 1.00 0.00 H new ATOM 715 N ASP A 49 -5.280 -1.601 2.770 1.00 0.00 N ATOM 716 CA ASP A 49 -5.247 -0.846 4.016 1.00 0.00 C ATOM 717 C ASP A 49 -5.264 0.654 3.726 1.00 0.00 C ATOM 718 O ASP A 49 -5.767 1.447 4.520 1.00 0.00 O ATOM 719 CB ASP A 49 -3.972 -1.244 4.767 1.00 0.00 C ATOM 720 CG ASP A 49 -3.989 -0.861 6.245 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.098 -0.705 6.802 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.882 -0.729 6.812 1.00 0.00 O ATOM 0 H ASP A 49 -4.424 -2.122 2.577 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.123 -1.070 4.625 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.831 -2.321 4.681 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.115 -0.771 4.287 1.00 0.00 H new ATOM 727 N TYR A 50 -4.712 1.041 2.574 1.00 0.00 N ATOM 728 CA TYR A 50 -4.715 2.422 2.121 1.00 0.00 C ATOM 729 C TYR A 50 -6.046 2.768 1.466 1.00 0.00 C ATOM 730 O TYR A 50 -6.515 3.899 1.557 1.00 0.00 O ATOM 731 CB TYR A 50 -3.556 2.604 1.145 1.00 0.00 C ATOM 732 CG TYR A 50 -3.381 4.017 0.646 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.595 4.929 1.368 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.006 4.412 -0.546 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.432 6.241 0.893 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.853 5.723 -1.021 1.00 0.00 C ATOM 737 CZ TYR A 50 -3.065 6.644 -0.303 1.00 0.00 C ATOM 738 OH TYR A 50 -2.915 7.920 -0.759 1.00 0.00 O ATOM 0 H TYR A 50 -4.250 0.398 1.931 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.590 3.097 2.968 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.634 2.286 1.631 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.709 1.945 0.290 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.117 4.623 2.287 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.606 3.705 -1.099 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.822 6.942 1.443 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.339 6.026 -1.937 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.416 8.030 -1.594 1.00 0.00 H new ATOM 748 N TYR A 51 -6.668 1.791 0.804 1.00 0.00 N ATOM 749 CA TYR A 51 -7.973 1.960 0.175 1.00 0.00 C ATOM 750 C TYR A 51 -9.098 1.896 1.208 1.00 0.00 C ATOM 751 O TYR A 51 -10.263 2.100 0.870 1.00 0.00 O ATOM 752 CB TYR A 51 -8.163 0.895 -0.913 1.00 0.00 C ATOM 753 CG TYR A 51 -7.134 0.953 -2.020 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.643 2.195 -2.448 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.664 -0.229 -2.612 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.688 2.265 -3.469 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.710 -0.168 -3.639 1.00 0.00 C ATOM 758 CZ TYR A 51 -5.223 1.080 -4.078 1.00 0.00 C ATOM 759 OH TYR A 51 -4.303 1.149 -5.080 1.00 0.00 O ATOM 0 H TYR A 51 -6.276 0.856 0.690 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.014 2.947 -0.286 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.128 -0.092 -0.451 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.156 1.009 -1.348 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.004 3.103 -1.987 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.037 -1.186 -2.277 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.308 3.224 -3.790 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.348 -1.078 -4.094 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.088 0.244 -5.390 1.00 0.00 H new ATOM 769 N ASP A 52 -8.755 1.613 2.468 1.00 0.00 N ATOM 770 CA ASP A 52 -9.706 1.588 3.563 1.00 0.00 C ATOM 771 C ASP A 52 -9.594 2.845 4.422 1.00 0.00 C ATOM 772 O ASP A 52 -10.567 3.239 5.065 1.00 0.00 O ATOM 773 CB ASP A 52 -9.385 0.387 4.448 1.00 0.00 C ATOM 774 CG ASP A 52 -9.807 -0.953 3.839 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.618 -0.941 2.885 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.313 -1.990 4.339 1.00 0.00 O ATOM 0 H ASP A 52 -7.800 1.394 2.750 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.712 1.531 3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.313 0.366 4.643 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.882 0.512 5.410 1.00 0.00 H new ATOM 781 N LYS A 53 -8.410 3.467 4.434 1.00 0.00 N ATOM 782 CA LYS A 53 -8.107 4.537 5.375 1.00 0.00 C ATOM 783 C LYS A 53 -7.646 5.838 4.714 1.00 0.00 C ATOM 784 O LYS A 53 -7.553 6.857 5.396 1.00 0.00 O ATOM 785 CB LYS A 53 -7.049 4.003 6.331 1.00 0.00 C ATOM 786 CG LYS A 53 -7.603 2.815 7.117 1.00 0.00 C ATOM 787 CD LYS A 53 -6.483 2.223 7.959 1.00 0.00 C ATOM 788 CE LYS A 53 -7.004 1.005 8.721 1.00 0.00 C ATOM 789 NZ LYS A 53 -5.894 0.241 9.319 1.00 0.00 N ATOM 0 H LYS A 53 -7.646 3.242 3.797 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.023 4.810 5.898 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.164 3.699 5.773 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.738 4.790 7.018 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.427 3.135 7.755 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.001 2.063 6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.648 1.935 7.321 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.107 2.969 8.659 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.691 1.328 9.503 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.569 0.363 8.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -6.274 -0.455 9.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.370 -0.254 8.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -5.254 0.891 9.818 1.00 0.00 H new ATOM 803 N GLU A 54 -7.357 5.823 3.410 1.00 0.00 N ATOM 804 CA GLU A 54 -6.877 6.997 2.689 1.00 0.00 C ATOM 805 C GLU A 54 -7.541 7.136 1.318 1.00 0.00 C ATOM 806 O GLU A 54 -7.112 7.956 0.506 1.00 0.00 O ATOM 807 CB GLU A 54 -5.360 6.916 2.503 1.00 0.00 C ATOM 808 CG GLU A 54 -4.594 6.864 3.828 1.00 0.00 C ATOM 809 CD GLU A 54 -4.750 8.144 4.656 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.099 9.194 4.068 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.517 8.064 5.883 1.00 0.00 O ATOM 0 H GLU A 54 -7.451 4.992 2.826 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.137 7.871 3.286 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.119 6.030 1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.024 7.780 1.929 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.946 6.014 4.412 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.537 6.695 3.624 1.00 0.00 H new ATOM 818 N ILE A 55 -8.583 6.348 1.039 1.00 0.00 N ATOM 819 CA ILE A 55 -9.237 6.358 -0.258 1.00 0.00 C ATOM 820 C ILE A 55 -9.895 7.714 -0.523 1.00 0.00 C ATOM 821 O ILE A 55 -10.372 8.373 0.400 1.00 0.00 O ATOM 822 CB ILE A 55 -10.225 5.190 -0.337 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.752 5.057 -1.768 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.365 5.370 0.671 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.594 3.793 -1.953 1.00 0.00 C ATOM 0 H ILE A 55 -8.990 5.692 1.706 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.499 6.220 -1.048 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.709 4.267 -0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.352 5.932 -2.016 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.913 5.039 -2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -12.053 4.528 0.596 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.955 5.414 1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.899 6.296 0.455 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.947 3.739 -2.983 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.987 2.916 -1.731 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.449 3.823 -1.277 1.00 0.00 H new ATOM 837 N GLY A 56 -9.921 8.131 -1.793 1.00 0.00 N ATOM 838 CA GLY A 56 -10.433 9.441 -2.183 1.00 0.00 C ATOM 839 C GLY A 56 -11.957 9.497 -2.284 1.00 0.00 C ATOM 840 O GLY A 56 -12.517 10.580 -2.448 1.00 0.00 O ATOM 0 H GLY A 56 -9.587 7.568 -2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.098 10.183 -1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.003 9.718 -3.146 1.00 0.00 H new ATOM 844 N THR A 57 -12.639 8.350 -2.190 1.00 0.00 N ATOM 845 CA THR A 57 -14.089 8.291 -2.297 1.00 0.00 C ATOM 846 C THR A 57 -14.640 7.074 -1.559 1.00 0.00 C ATOM 847 O THR A 57 -13.898 6.138 -1.256 1.00 0.00 O ATOM 848 CB THR A 57 -14.500 8.256 -3.774 1.00 0.00 C ATOM 849 OG1 THR A 57 -15.908 8.319 -3.876 1.00 0.00 O ATOM 850 CG2 THR A 57 -14.012 6.983 -4.464 1.00 0.00 C ATOM 0 H THR A 57 -12.197 7.443 -2.038 1.00 0.00 H new ATOM 0 HA THR A 57 -14.509 9.183 -1.832 1.00 0.00 H new ATOM 0 HB THR A 57 -14.042 9.114 -4.266 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.240 7.513 -4.324 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.322 6.994 -5.509 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.925 6.933 -4.409 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.441 6.113 -3.967 1.00 0.00 H new ATOM 858 N PHE A 58 -15.944 7.089 -1.269 1.00 0.00 N ATOM 859 CA PHE A 58 -16.622 6.025 -0.547 1.00 0.00 C ATOM 860 C PHE A 58 -17.865 5.552 -1.297 1.00 0.00 C ATOM 861 O PHE A 58 -18.612 4.707 -0.803 1.00 0.00 O ATOM 862 CB PHE A 58 -16.970 6.541 0.841 1.00 0.00 C ATOM 863 CG PHE A 58 -15.729 6.908 1.612 1.00 0.00 C ATOM 864 CD1 PHE A 58 -15.020 5.912 2.297 1.00 0.00 C ATOM 865 CD2 PHE A 58 -15.278 8.233 1.624 1.00 0.00 C ATOM 866 CE1 PHE A 58 -13.848 6.243 2.989 1.00 0.00 C ATOM 867 CE2 PHE A 58 -14.107 8.564 2.323 1.00 0.00 C ATOM 868 CZ PHE A 58 -13.390 7.569 3.005 1.00 0.00 C ATOM 0 H PHE A 58 -16.562 7.855 -1.536 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.966 5.159 -0.461 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.619 7.412 0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.528 5.779 1.386 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.376 4.892 2.291 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -15.829 8.998 1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -13.296 5.476 3.511 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -13.757 9.586 2.336 1.00 0.00 H new ATOM 0 HZ PHE A 58 -12.488 7.823 3.541 1.00 0.00 H new ATOM 878 N THR A 59 -18.077 6.107 -2.492 1.00 0.00 N ATOM 879 CA THR A 59 -19.216 5.787 -3.346 1.00 0.00 C ATOM 880 C THR A 59 -18.766 5.598 -4.795 1.00 0.00 C ATOM 881 O THR A 59 -17.643 5.945 -5.156 1.00 0.00 O ATOM 882 CB THR A 59 -20.277 6.888 -3.258 1.00 0.00 C ATOM 883 OG1 THR A 59 -19.732 8.127 -3.657 1.00 0.00 O ATOM 884 CG2 THR A 59 -20.818 7.017 -1.833 1.00 0.00 C ATOM 0 H THR A 59 -17.450 6.802 -2.897 1.00 0.00 H new ATOM 0 HA THR A 59 -19.654 4.852 -2.996 1.00 0.00 H new ATOM 0 HB THR A 59 -21.095 6.614 -3.925 1.00 0.00 H new ATOM 0 HG1 THR A 59 -20.421 8.822 -3.598 1.00 0.00 H new ATOM 0 HG21 THR A 59 -21.570 7.806 -1.799 1.00 0.00 H new ATOM 0 HG22 THR A 59 -21.269 6.073 -1.528 1.00 0.00 H new ATOM 0 HG23 THR A 59 -20.001 7.265 -1.155 1.00 0.00 H new