USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 198 hydrogens (2 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 1 GLY N :NH3+ -119:sc= 0.143 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc=-0.000929 X(o=-0.00093,f=-0.21) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.067 K(o=-0.067,f=-0.57) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 174:sc= -1.29! USER MOD Single : A 23 HIS : no HD1:sc= -0.697 X(o=-0.7,f=-0.73) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.239 -8.441 -1.493 1.00 0.00 N ATOM 2 CA GLY A 1 -17.218 -7.110 -2.163 1.00 0.00 C ATOM 3 C GLY A 1 -16.105 -6.249 -1.543 1.00 0.00 C ATOM 4 O GLY A 1 -15.384 -6.698 -0.674 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.050 -9.186 -2.194 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.509 -8.469 -0.753 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.173 -8.599 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.047 -7.231 -3.233 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.183 -6.616 -2.048 1.00 0.00 H new ATOM 10 N TRP A 2 -15.950 -5.017 -1.970 1.00 0.00 N ATOM 11 CA TRP A 2 -14.878 -4.162 -1.384 1.00 0.00 C ATOM 12 C TRP A 2 -13.499 -4.727 -1.735 1.00 0.00 C ATOM 13 O TRP A 2 -12.494 -4.322 -1.187 1.00 0.00 O ATOM 14 CB TRP A 2 -15.111 -4.213 0.125 1.00 0.00 C ATOM 15 CG TRP A 2 -15.372 -2.833 0.637 1.00 0.00 C ATOM 16 CD1 TRP A 2 -16.327 -1.997 0.167 1.00 0.00 C ATOM 17 CD2 TRP A 2 -14.689 -2.115 1.705 1.00 0.00 C ATOM 18 NE1 TRP A 2 -16.274 -0.812 0.877 1.00 0.00 N ATOM 19 CE2 TRP A 2 -15.281 -0.835 1.837 1.00 0.00 C ATOM 20 CE3 TRP A 2 -13.623 -2.445 2.563 1.00 0.00 C ATOM 21 CZ2 TRP A 2 -14.831 0.084 2.787 1.00 0.00 C ATOM 22 CZ3 TRP A 2 -13.167 -1.524 3.522 1.00 0.00 C ATOM 23 CH2 TRP A 2 -13.771 -0.262 3.632 1.00 0.00 C ATOM 0 H TRP A 2 -16.516 -4.573 -2.693 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.909 -3.142 -1.766 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.957 -4.862 0.351 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.240 -4.639 0.624 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -17.018 -2.219 -0.633 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.892 -0.018 0.712 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.152 -3.414 2.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.298 1.055 2.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -12.349 -1.788 4.176 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.417 0.443 4.370 1.00 0.00 H new ATOM 34 N GLY A 3 -13.445 -5.661 -2.645 1.00 0.00 N ATOM 35 CA GLY A 3 -12.132 -6.252 -3.029 1.00 0.00 C ATOM 36 C GLY A 3 -11.140 -5.131 -3.347 1.00 0.00 C ATOM 37 O GLY A 3 -9.990 -5.177 -2.956 1.00 0.00 O ATOM 0 H GLY A 3 -14.253 -6.040 -3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.749 -6.871 -2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.253 -6.901 -3.896 1.00 0.00 H new ATOM 41 N SER A 4 -11.575 -4.123 -4.052 1.00 0.00 N ATOM 42 CA SER A 4 -10.656 -3.000 -4.393 1.00 0.00 C ATOM 43 C SER A 4 -9.857 -2.580 -3.158 1.00 0.00 C ATOM 44 O SER A 4 -8.756 -3.041 -2.941 1.00 0.00 O ATOM 45 CB SER A 4 -11.569 -1.866 -4.855 1.00 0.00 C ATOM 46 OG SER A 4 -11.695 -1.910 -6.270 1.00 0.00 O ATOM 0 H SER A 4 -12.527 -4.028 -4.407 1.00 0.00 H new ATOM 0 HA SER A 4 -9.932 -3.276 -5.160 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.549 -1.960 -4.388 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.159 -0.905 -4.545 1.00 0.00 H new ATOM 0 HG SER A 4 -12.282 -1.184 -6.569 1.00 0.00 H new ATOM 52 N PHE A 5 -10.405 -1.707 -2.353 1.00 0.00 N ATOM 53 CA PHE A 5 -9.693 -1.244 -1.127 1.00 0.00 C ATOM 54 C PHE A 5 -8.881 -2.387 -0.516 1.00 0.00 C ATOM 55 O PHE A 5 -7.732 -2.224 -0.171 1.00 0.00 O ATOM 56 CB PHE A 5 -10.800 -0.803 -0.169 1.00 0.00 C ATOM 57 CG PHE A 5 -11.297 0.565 -0.570 1.00 0.00 C ATOM 58 CD1 PHE A 5 -10.587 1.710 -0.184 1.00 0.00 C ATOM 59 CD2 PHE A 5 -12.468 0.691 -1.330 1.00 0.00 C ATOM 60 CE1 PHE A 5 -11.048 2.980 -0.555 1.00 0.00 C ATOM 61 CE2 PHE A 5 -12.929 1.961 -1.702 1.00 0.00 C ATOM 62 CZ PHE A 5 -12.219 3.105 -1.315 1.00 0.00 C ATOM 0 H PHE A 5 -11.326 -1.291 -2.495 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.991 -0.438 -1.341 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.621 -1.520 -0.190 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.423 -0.779 0.853 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.684 1.613 0.400 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.015 -0.191 -1.629 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.501 3.862 -0.256 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.832 2.058 -2.287 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.574 4.084 -1.602 1.00 0.00 H new ATOM 72 N PHE A 6 -9.460 -3.546 -0.389 1.00 0.00 N ATOM 73 CA PHE A 6 -8.694 -4.683 0.191 1.00 0.00 C ATOM 74 C PHE A 6 -7.291 -4.716 -0.415 1.00 0.00 C ATOM 75 O PHE A 6 -6.324 -4.323 0.211 1.00 0.00 O ATOM 76 CB PHE A 6 -9.482 -5.936 -0.192 1.00 0.00 C ATOM 77 CG PHE A 6 -10.024 -6.593 1.056 1.00 0.00 C ATOM 78 CD1 PHE A 6 -11.167 -6.076 1.678 1.00 0.00 C ATOM 79 CD2 PHE A 6 -9.382 -7.718 1.589 1.00 0.00 C ATOM 80 CE1 PHE A 6 -11.669 -6.684 2.837 1.00 0.00 C ATOM 81 CE2 PHE A 6 -9.885 -8.327 2.748 1.00 0.00 C ATOM 82 CZ PHE A 6 -11.028 -7.810 3.371 1.00 0.00 C ATOM 0 H PHE A 6 -10.421 -3.755 -0.659 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.577 -4.602 1.272 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.301 -5.673 -0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.839 -6.631 -0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.662 -5.209 1.265 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.501 -8.116 1.108 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.550 -6.285 3.318 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.391 -9.195 3.160 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.415 -8.279 4.263 1.00 0.00 H new ATOM 92 N LYS A 7 -7.170 -5.162 -1.634 1.00 0.00 N ATOM 93 CA LYS A 7 -5.827 -5.199 -2.272 1.00 0.00 C ATOM 94 C LYS A 7 -5.456 -3.807 -2.776 1.00 0.00 C ATOM 95 O LYS A 7 -4.340 -3.356 -2.621 1.00 0.00 O ATOM 96 CB LYS A 7 -5.957 -6.183 -3.435 1.00 0.00 C ATOM 97 CG LYS A 7 -4.839 -7.225 -3.351 1.00 0.00 C ATOM 98 CD LYS A 7 -5.386 -8.512 -2.730 1.00 0.00 C ATOM 99 CE LYS A 7 -6.193 -9.283 -3.779 1.00 0.00 C ATOM 100 NZ LYS A 7 -7.147 -10.113 -2.994 1.00 0.00 N ATOM 0 H LYS A 7 -7.939 -5.501 -2.213 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.045 -5.507 -1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.929 -6.674 -3.402 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.901 -5.650 -4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.442 -7.429 -4.345 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.014 -6.841 -2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.566 -9.128 -2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.016 -8.275 -1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.719 -8.604 -4.450 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.545 -9.904 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.737 -10.672 -3.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.617 -10.754 -2.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.755 -9.494 -2.420 1.00 0.00 H new ATOM 114 N LYS A 8 -6.389 -3.116 -3.365 1.00 0.00 N ATOM 115 CA LYS A 8 -6.087 -1.747 -3.859 1.00 0.00 C ATOM 116 C LYS A 8 -5.509 -0.912 -2.716 1.00 0.00 C ATOM 117 O LYS A 8 -4.488 -0.267 -2.858 1.00 0.00 O ATOM 118 CB LYS A 8 -7.432 -1.182 -4.315 1.00 0.00 C ATOM 119 CG LYS A 8 -7.196 0.030 -5.219 1.00 0.00 C ATOM 120 CD LYS A 8 -6.708 -0.443 -6.591 1.00 0.00 C ATOM 121 CE LYS A 8 -7.881 -0.456 -7.574 1.00 0.00 C ATOM 122 NZ LYS A 8 -7.829 0.869 -8.251 1.00 0.00 N ATOM 0 H LYS A 8 -7.343 -3.438 -3.525 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.357 -1.742 -4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.996 -1.945 -4.852 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.029 -0.893 -3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.118 0.602 -5.326 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.459 0.695 -4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.921 0.217 -6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.276 -1.440 -6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.786 -1.270 -8.292 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.829 -0.598 -7.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.604 0.937 -8.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.929 1.625 -7.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.918 0.973 -8.742 1.00 0.00 H new ATOM 136 N ALA A 9 -6.143 -0.931 -1.572 1.00 0.00 N ATOM 137 CA ALA A 9 -5.605 -0.139 -0.426 1.00 0.00 C ATOM 138 C ALA A 9 -4.404 -0.864 0.178 1.00 0.00 C ATOM 139 O ALA A 9 -3.381 -0.268 0.447 1.00 0.00 O ATOM 140 CB ALA A 9 -6.745 -0.037 0.587 1.00 0.00 C ATOM 0 H ALA A 9 -6.999 -1.453 -1.383 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.268 0.851 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.412 0.534 1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.597 0.464 0.127 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.041 -1.037 0.904 1.00 0.00 H new ATOM 146 N ALA A 10 -4.510 -2.151 0.379 1.00 0.00 N ATOM 147 CA ALA A 10 -3.356 -2.898 0.949 1.00 0.00 C ATOM 148 C ALA A 10 -2.157 -2.762 0.011 1.00 0.00 C ATOM 149 O ALA A 10 -1.052 -2.483 0.434 1.00 0.00 O ATOM 150 CB ALA A 10 -3.820 -4.353 1.030 1.00 0.00 C ATOM 0 H ALA A 10 -5.338 -2.711 0.175 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.051 -2.525 1.927 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.020 -4.968 1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.697 -4.420 1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.074 -4.710 0.032 1.00 0.00 H new ATOM 156 N HIS A 11 -2.373 -2.942 -1.263 1.00 0.00 N ATOM 157 CA HIS A 11 -1.254 -2.808 -2.234 1.00 0.00 C ATOM 158 C HIS A 11 -0.830 -1.342 -2.330 1.00 0.00 C ATOM 159 O HIS A 11 0.337 -1.031 -2.476 1.00 0.00 O ATOM 160 CB HIS A 11 -1.824 -3.293 -3.568 1.00 0.00 C ATOM 161 CG HIS A 11 -0.697 -3.572 -4.523 1.00 0.00 C ATOM 162 ND1 HIS A 11 -0.069 -2.565 -5.240 1.00 0.00 N ATOM 163 CD2 HIS A 11 -0.073 -4.739 -4.891 1.00 0.00 C ATOM 164 CE1 HIS A 11 0.885 -3.140 -5.995 1.00 0.00 C ATOM 165 NE2 HIS A 11 0.926 -4.463 -5.820 1.00 0.00 N ATOM 0 H HIS A 11 -3.277 -3.176 -1.673 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.374 -3.381 -1.941 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.417 -4.195 -3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.491 -2.539 -3.986 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.320 -5.721 -4.516 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.538 -2.597 -6.662 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.554 -5.128 -6.270 1.00 0.00 H new ATOM 173 N VAL A 12 -1.766 -0.434 -2.240 1.00 0.00 N ATOM 174 CA VAL A 12 -1.407 1.011 -2.319 1.00 0.00 C ATOM 175 C VAL A 12 -0.734 1.446 -1.015 1.00 0.00 C ATOM 176 O VAL A 12 0.339 2.015 -1.019 1.00 0.00 O ATOM 177 CB VAL A 12 -2.735 1.744 -2.519 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.566 3.223 -2.162 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.165 1.623 -3.982 1.00 0.00 C ATOM 0 H VAL A 12 -2.759 -0.630 -2.116 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.708 1.226 -3.128 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.494 1.300 -1.874 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.513 3.742 -2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.257 3.313 -1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.807 3.668 -2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.111 2.144 -4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.404 2.067 -4.623 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.287 0.571 -4.239 1.00 0.00 H new ATOM 189 N GLY A 13 -1.354 1.177 0.101 1.00 0.00 N ATOM 190 CA GLY A 13 -0.747 1.571 1.402 1.00 0.00 C ATOM 191 C GLY A 13 0.559 0.802 1.600 1.00 0.00 C ATOM 192 O GLY A 13 1.509 1.306 2.167 1.00 0.00 O ATOM 0 H GLY A 13 -2.254 0.702 0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.557 2.644 1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.437 1.357 2.219 1.00 0.00 H new ATOM 196 N LYS A 14 0.617 -0.416 1.132 1.00 0.00 N ATOM 197 CA LYS A 14 1.865 -1.216 1.289 1.00 0.00 C ATOM 198 C LYS A 14 2.950 -0.684 0.350 1.00 0.00 C ATOM 199 O LYS A 14 4.076 -0.463 0.749 1.00 0.00 O ATOM 200 CB LYS A 14 1.473 -2.643 0.903 1.00 0.00 C ATOM 201 CG LYS A 14 2.691 -3.560 1.032 1.00 0.00 C ATOM 202 CD LYS A 14 2.442 -4.590 2.134 1.00 0.00 C ATOM 203 CE LYS A 14 2.426 -3.889 3.495 1.00 0.00 C ATOM 204 NZ LYS A 14 2.145 -4.968 4.481 1.00 0.00 N ATOM 0 H LYS A 14 -0.145 -0.891 0.648 1.00 0.00 H new ATOM 0 HA LYS A 14 2.266 -1.165 2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.668 -2.997 1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.096 -2.664 -0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.881 -4.065 0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.579 -2.972 1.264 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.493 -5.098 1.964 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.220 -5.353 2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.381 -3.405 3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.661 -3.113 3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.118 -4.564 5.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.227 -5.406 4.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.893 -5.689 4.430 1.00 0.00 H new ATOM 218 N HIS A 15 2.619 -0.476 -0.895 1.00 0.00 N ATOM 219 CA HIS A 15 3.632 0.045 -1.857 1.00 0.00 C ATOM 220 C HIS A 15 4.102 1.437 -1.424 1.00 0.00 C ATOM 221 O HIS A 15 5.278 1.738 -1.438 1.00 0.00 O ATOM 222 CB HIS A 15 2.903 0.118 -3.200 1.00 0.00 C ATOM 223 CG HIS A 15 3.857 0.590 -4.262 1.00 0.00 C ATOM 224 ND1 HIS A 15 4.071 1.935 -4.519 1.00 0.00 N ATOM 225 CD2 HIS A 15 4.659 -0.092 -5.143 1.00 0.00 C ATOM 226 CE1 HIS A 15 4.970 2.019 -5.516 1.00 0.00 C ATOM 227 NE2 HIS A 15 5.362 0.812 -5.934 1.00 0.00 N ATOM 0 H HIS A 15 1.693 -0.644 -1.287 1.00 0.00 H new ATOM 0 HA HIS A 15 4.518 -0.588 -1.909 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.504 -0.862 -3.463 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.055 0.799 -3.129 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.733 -1.167 -5.212 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.331 2.949 -5.929 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.032 0.599 -6.673 1.00 0.00 H new ATOM 235 N VAL A 16 3.190 2.286 -1.037 1.00 0.00 N ATOM 236 CA VAL A 16 3.584 3.657 -0.602 1.00 0.00 C ATOM 237 C VAL A 16 4.295 3.595 0.754 1.00 0.00 C ATOM 238 O VAL A 16 5.291 4.256 0.973 1.00 0.00 O ATOM 239 CB VAL A 16 2.271 4.430 -0.484 1.00 0.00 C ATOM 240 CG1 VAL A 16 1.467 4.271 -1.775 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.460 3.880 0.691 1.00 0.00 C ATOM 0 H VAL A 16 2.190 2.090 -1.003 1.00 0.00 H new ATOM 0 HA VAL A 16 4.272 4.131 -1.302 1.00 0.00 H new ATOM 0 HB VAL A 16 2.485 5.486 -0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.531 4.822 -1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.044 4.662 -2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.253 3.215 -1.943 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.523 4.431 0.776 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.246 2.824 0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.032 3.992 1.612 1.00 0.00 H new ATOM 251 N GLY A 17 3.791 2.805 1.662 1.00 0.00 N ATOM 252 CA GLY A 17 4.440 2.703 3.001 1.00 0.00 C ATOM 253 C GLY A 17 5.848 2.128 2.841 1.00 0.00 C ATOM 254 O GLY A 17 6.775 2.538 3.510 1.00 0.00 O ATOM 0 H GLY A 17 2.960 2.227 1.536 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.488 3.686 3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.847 2.065 3.657 1.00 0.00 H new ATOM 258 N LYS A 18 6.016 1.179 1.960 1.00 0.00 N ATOM 259 CA LYS A 18 7.365 0.580 1.759 1.00 0.00 C ATOM 260 C LYS A 18 8.260 1.543 0.974 1.00 0.00 C ATOM 261 O LYS A 18 9.347 1.881 1.397 1.00 0.00 O ATOM 262 CB LYS A 18 7.116 -0.697 0.955 1.00 0.00 C ATOM 263 CG LYS A 18 8.453 -1.363 0.626 1.00 0.00 C ATOM 264 CD LYS A 18 8.246 -2.410 -0.470 1.00 0.00 C ATOM 265 CE LYS A 18 9.524 -3.236 -0.636 1.00 0.00 C ATOM 266 NZ LYS A 18 9.919 -3.052 -2.059 1.00 0.00 N ATOM 0 H LYS A 18 5.277 0.793 1.372 1.00 0.00 H new ATOM 0 HA LYS A 18 7.870 0.375 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.488 -1.381 1.525 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.579 -0.462 0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.173 -0.614 0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.867 -1.832 1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.411 -3.061 -0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.991 -1.922 -1.411 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.307 -2.891 0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.347 -4.287 -0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.789 -3.589 -2.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.157 -3.395 -2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.088 -2.043 -2.245 1.00 0.00 H new ATOM 280 N ALA A 19 7.810 1.988 -0.168 1.00 0.00 N ATOM 281 CA ALA A 19 8.634 2.929 -0.978 1.00 0.00 C ATOM 282 C ALA A 19 8.831 4.245 -0.222 1.00 0.00 C ATOM 283 O ALA A 19 9.765 4.982 -0.471 1.00 0.00 O ATOM 284 CB ALA A 19 7.829 3.160 -2.257 1.00 0.00 C ATOM 0 H ALA A 19 6.908 1.740 -0.574 1.00 0.00 H new ATOM 0 HA ALA A 19 9.627 2.532 -1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.371 3.845 -2.909 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.682 2.210 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.860 3.590 -2.004 1.00 0.00 H new ATOM 290 N ALA A 20 7.958 4.546 0.702 1.00 0.00 N ATOM 291 CA ALA A 20 8.096 5.815 1.472 1.00 0.00 C ATOM 292 C ALA A 20 8.738 5.539 2.835 1.00 0.00 C ATOM 293 O ALA A 20 9.574 6.287 3.301 1.00 0.00 O ATOM 294 CB ALA A 20 6.668 6.328 1.648 1.00 0.00 C ATOM 0 H ALA A 20 7.157 3.969 0.956 1.00 0.00 H new ATOM 0 HA ALA A 20 8.730 6.540 0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.684 7.263 2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.219 6.498 0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.080 5.589 2.193 1.00 0.00 H new ATOM 300 N LEU A 21 8.354 4.470 3.477 1.00 0.00 N ATOM 301 CA LEU A 21 8.943 4.148 4.810 1.00 0.00 C ATOM 302 C LEU A 21 10.047 3.098 4.661 1.00 0.00 C ATOM 303 O LEU A 21 11.137 3.251 5.177 1.00 0.00 O ATOM 304 CB LEU A 21 7.782 3.592 5.633 1.00 0.00 C ATOM 305 CG LEU A 21 7.844 4.158 7.052 1.00 0.00 C ATOM 306 CD1 LEU A 21 6.490 3.967 7.738 1.00 0.00 C ATOM 307 CD2 LEU A 21 8.925 3.422 7.846 1.00 0.00 C ATOM 0 H LEU A 21 7.659 3.805 3.138 1.00 0.00 H new ATOM 0 HA LEU A 21 9.396 5.020 5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.833 3.856 5.166 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.832 2.504 5.662 1.00 0.00 H new ATOM 0 HG LEU A 21 8.082 5.221 7.009 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.534 4.371 8.750 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.719 4.490 7.172 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.251 2.904 7.781 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.971 3.824 8.858 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.685 2.359 7.888 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.890 3.557 7.358 1.00 0.00 H new ATOM 319 N THR A 22 9.775 2.032 3.959 1.00 0.00 N ATOM 320 CA THR A 22 10.811 0.973 3.779 1.00 0.00 C ATOM 321 C THR A 22 11.863 1.429 2.765 1.00 0.00 C ATOM 322 O THR A 22 12.839 0.748 2.520 1.00 0.00 O ATOM 323 CB THR A 22 10.047 -0.242 3.250 1.00 0.00 C ATOM 324 OG1 THR A 22 9.019 -0.589 4.167 1.00 0.00 O ATOM 325 CG2 THR A 22 11.008 -1.421 3.090 1.00 0.00 C ATOM 0 H THR A 22 8.882 1.848 3.502 1.00 0.00 H new ATOM 0 HA THR A 22 11.340 0.750 4.706 1.00 0.00 H new ATOM 0 HB THR A 22 9.606 -0.001 2.283 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.468 -1.304 3.785 1.00 0.00 H new ATOM 0 HG21 THR A 22 10.463 -2.286 2.713 1.00 0.00 H new ATOM 0 HG22 THR A 22 11.797 -1.155 2.387 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.450 -1.664 4.056 1.00 0.00 H new ATOM 333 N HIS A 23 11.673 2.577 2.175 1.00 0.00 N ATOM 334 CA HIS A 23 12.663 3.076 1.178 1.00 0.00 C ATOM 335 C HIS A 23 13.107 4.496 1.537 1.00 0.00 C ATOM 336 O HIS A 23 14.265 4.746 1.805 1.00 0.00 O ATOM 337 CB HIS A 23 11.919 3.068 -0.158 1.00 0.00 C ATOM 338 CG HIS A 23 12.271 1.821 -0.921 1.00 0.00 C ATOM 339 ND1 HIS A 23 11.857 1.611 -2.227 1.00 0.00 N ATOM 340 CD2 HIS A 23 13.000 0.709 -0.576 1.00 0.00 C ATOM 341 CE1 HIS A 23 12.333 0.415 -2.617 1.00 0.00 C ATOM 342 NE2 HIS A 23 13.037 -0.177 -1.649 1.00 0.00 N ATOM 0 H HIS A 23 10.875 3.191 2.340 1.00 0.00 H new ATOM 0 HA HIS A 23 13.563 2.461 1.147 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.843 3.111 0.012 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.185 3.950 -0.740 1.00 0.00 H new ATOM 0 HD2 HIS A 23 13.472 0.547 0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 23 12.166 -0.014 -3.594 1.00 0.00 H new ATOM 0 HE2 HIS A 23 13.502 -1.084 -1.688 1.00 0.00 H new ATOM 350 N TYR A 24 12.194 5.429 1.545 1.00 0.00 N ATOM 351 CA TYR A 24 12.563 6.833 1.887 1.00 0.00 C ATOM 352 C TYR A 24 13.124 6.899 3.310 1.00 0.00 C ATOM 353 O TYR A 24 13.835 7.818 3.666 1.00 0.00 O ATOM 354 CB TYR A 24 11.258 7.623 1.786 1.00 0.00 C ATOM 355 CG TYR A 24 11.461 8.817 0.886 1.00 0.00 C ATOM 356 CD1 TYR A 24 12.468 9.747 1.171 1.00 0.00 C ATOM 357 CD2 TYR A 24 10.641 8.995 -0.237 1.00 0.00 C ATOM 358 CE1 TYR A 24 12.656 10.856 0.335 1.00 0.00 C ATOM 359 CE2 TYR A 24 10.829 10.103 -1.073 1.00 0.00 C ATOM 360 CZ TYR A 24 11.836 11.034 -0.787 1.00 0.00 C ATOM 361 OH TYR A 24 12.021 12.126 -1.611 1.00 0.00 O ATOM 0 H TYR A 24 11.208 5.280 1.329 1.00 0.00 H new ATOM 0 HA TYR A 24 13.331 7.232 1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.465 6.987 1.391 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.941 7.950 2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 24 13.100 9.610 2.036 1.00 0.00 H new ATOM 0 HD2 TYR A 24 9.864 8.278 -0.458 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.433 11.573 0.556 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.197 10.240 -1.938 1.00 0.00 H new ATOM 0 HH TYR A 24 11.370 12.098 -2.343 1.00 0.00 H new ATOM 371 N LEU A 25 12.809 5.932 4.128 1.00 0.00 N ATOM 372 CA LEU A 25 13.324 5.941 5.527 1.00 0.00 C ATOM 373 C LEU A 25 13.982 4.599 5.858 1.00 0.00 C ATOM 374 O LEU A 25 14.035 4.195 7.003 1.00 0.00 O ATOM 375 CB LEU A 25 12.089 6.163 6.403 1.00 0.00 C ATOM 376 CG LEU A 25 12.514 6.770 7.740 1.00 0.00 C ATOM 377 CD1 LEU A 25 11.639 7.985 8.052 1.00 0.00 C ATOM 378 CD2 LEU A 25 12.348 5.726 8.847 1.00 0.00 C ATOM 0 H LEU A 25 12.218 5.136 3.888 1.00 0.00 H new ATOM 0 HA LEU A 25 14.079 6.712 5.683 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.386 6.826 5.898 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.573 5.217 6.569 1.00 0.00 H new ATOM 0 HG LEU A 25 13.557 7.080 7.683 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.943 8.417 9.005 1.00 0.00 H new ATOM 0 HD12 LEU A 25 11.754 8.729 7.263 1.00 0.00 H new ATOM 0 HD13 LEU A 25 10.595 7.676 8.110 1.00 0.00 H new ATOM 0 HD21 LEU A 25 12.651 6.157 9.802 1.00 0.00 H new ATOM 0 HD22 LEU A 25 11.304 5.418 8.903 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.971 4.859 8.626 1.00 0.00 H new HETATM 390 N NH2 A 26 14.489 3.882 4.892 1.00 0.00 N TER 393 NH2 A 26