USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 157:sc= 1.07 (180deg=0.583) USER MOD Single : A 4 SER OG : rot -51:sc= -0.289! USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -77:sc= 1.12 USER MOD Single : A 19 SER OG : rot 180:sc=0.000248 USER MOD Single : A 21 SER OG : rot -130:sc= -0.286 USER MOD Single : A 22 ASN : amide:sc=-0.00457 K(o=-0.0046,f=-1.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 1.26 (180deg=1.26) USER MOD Single : A 26 TYR OH : rot 180:sc=-0.000435 USER MOD Single : A 27 ASN : amide:sc= -0.13 K(o=-0.13,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.319 1.559 -4.383 1.00 0.00 N ATOM 2 CA CYS A 1 4.398 0.323 -3.620 1.00 0.00 C ATOM 3 C CYS A 1 3.435 -0.712 -4.196 1.00 0.00 C ATOM 4 O CYS A 1 2.297 -0.389 -4.541 1.00 0.00 O ATOM 5 CB CYS A 1 4.086 0.593 -2.146 1.00 0.00 C ATOM 6 SG CYS A 1 4.755 2.177 -1.533 1.00 0.00 S ATOM 0 H3 CYS A 1 4.648 2.351 -3.795 1.00 0.00 H new ATOM 0 HA CYS A 1 5.411 -0.074 -3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.005 0.586 -2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.491 -0.220 -1.543 1.00 0.00 H new ATOM 11 N ALA A 2 3.903 -1.948 -4.317 1.00 0.00 N ATOM 12 CA ALA A 2 3.097 -3.030 -4.875 1.00 0.00 C ATOM 13 C ALA A 2 2.079 -3.564 -3.866 1.00 0.00 C ATOM 14 O ALA A 2 2.056 -4.756 -3.564 1.00 0.00 O ATOM 15 CB ALA A 2 4.001 -4.152 -5.364 1.00 0.00 C ATOM 0 H ALA A 2 4.842 -2.228 -4.035 1.00 0.00 H new ATOM 0 HA ALA A 2 2.535 -2.626 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.392 -4.955 -5.779 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.671 -3.770 -6.134 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.588 -4.536 -4.530 1.00 0.00 H new ATOM 21 N GLU A 3 1.231 -2.678 -3.365 1.00 0.00 N ATOM 22 CA GLU A 3 0.201 -3.052 -2.409 1.00 0.00 C ATOM 23 C GLU A 3 -0.947 -2.054 -2.459 1.00 0.00 C ATOM 24 O GLU A 3 -0.798 -0.891 -2.078 1.00 0.00 O ATOM 25 CB GLU A 3 0.772 -3.132 -0.992 1.00 0.00 C ATOM 26 CG GLU A 3 0.541 -4.479 -0.319 1.00 0.00 C ATOM 27 CD GLU A 3 1.331 -4.631 0.963 1.00 0.00 C ATOM 28 OE1 GLU A 3 2.401 -4.008 1.079 1.00 0.00 O ATOM 29 OE2 GLU A 3 0.880 -5.360 1.870 1.00 0.00 O ATOM 0 H GLU A 3 1.237 -1.687 -3.608 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.174 -4.039 -2.680 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.843 -2.932 -1.028 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.322 -2.348 -0.383 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.521 -4.596 -0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.816 -5.277 -1.008 1.00 0.00 H new ATOM 36 N SER A 4 -2.089 -2.512 -2.939 1.00 0.00 N ATOM 37 CA SER A 4 -3.263 -1.669 -3.046 1.00 0.00 C ATOM 38 C SER A 4 -4.304 -2.118 -2.026 1.00 0.00 C ATOM 39 O SER A 4 -4.719 -3.278 -2.019 1.00 0.00 O ATOM 40 CB SER A 4 -3.828 -1.736 -4.470 1.00 0.00 C ATOM 41 OG SER A 4 -4.432 -0.514 -4.855 1.00 0.00 O ATOM 0 H SER A 4 -2.227 -3.469 -3.262 1.00 0.00 H new ATOM 0 HA SER A 4 -2.992 -0.634 -2.837 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.027 -1.981 -5.168 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.562 -2.540 -4.532 1.00 0.00 H new ATOM 0 HG SER A 4 -5.070 -0.233 -4.166 1.00 0.00 H new ATOM 47 N CYS A 5 -4.713 -1.204 -1.160 1.00 0.00 N ATOM 48 CA CYS A 5 -5.689 -1.506 -0.123 1.00 0.00 C ATOM 49 C CYS A 5 -7.114 -1.303 -0.627 1.00 0.00 C ATOM 50 O CYS A 5 -7.930 -0.637 0.017 1.00 0.00 O ATOM 51 CB CYS A 5 -5.436 -0.619 1.096 1.00 0.00 C ATOM 52 SG CYS A 5 -4.416 0.848 0.731 1.00 0.00 S ATOM 0 H CYS A 5 -4.381 -0.239 -1.155 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.577 -2.554 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.393 -0.294 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.945 -1.210 1.869 1.00 0.00 H new ATOM 57 N VAL A 6 -7.412 -1.887 -1.780 1.00 0.00 N ATOM 58 CA VAL A 6 -8.738 -1.787 -2.370 1.00 0.00 C ATOM 59 C VAL A 6 -9.748 -2.483 -1.472 1.00 0.00 C ATOM 60 O VAL A 6 -10.794 -1.923 -1.138 1.00 0.00 O ATOM 61 CB VAL A 6 -8.797 -2.410 -3.782 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.944 -1.811 -4.582 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.479 -2.220 -4.516 1.00 0.00 C ATOM 0 H VAL A 6 -6.749 -2.437 -2.326 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.976 -0.727 -2.463 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.972 -3.480 -3.672 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.970 -2.262 -5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.886 -2.007 -4.070 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.799 -0.735 -4.676 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.547 -2.668 -5.508 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.266 -1.155 -4.612 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.678 -2.701 -3.955 1.00 0.00 H new ATOM 73 N TRP A 7 -9.405 -3.696 -1.064 1.00 0.00 N ATOM 74 CA TRP A 7 -10.249 -4.485 -0.179 1.00 0.00 C ATOM 75 C TRP A 7 -9.476 -4.829 1.089 1.00 0.00 C ATOM 76 O TRP A 7 -9.930 -4.566 2.200 1.00 0.00 O ATOM 77 CB TRP A 7 -10.724 -5.776 -0.864 1.00 0.00 C ATOM 78 CG TRP A 7 -10.397 -5.854 -2.327 1.00 0.00 C ATOM 79 CD1 TRP A 7 -9.267 -6.376 -2.889 1.00 0.00 C ATOM 80 CD2 TRP A 7 -11.214 -5.402 -3.413 1.00 0.00 C ATOM 81 NE1 TRP A 7 -9.328 -6.270 -4.257 1.00 0.00 N ATOM 82 CE2 TRP A 7 -10.516 -5.678 -4.604 1.00 0.00 C ATOM 83 CE3 TRP A 7 -12.469 -4.791 -3.495 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -11.030 -5.363 -5.859 1.00 0.00 C ATOM 85 CZ3 TRP A 7 -12.979 -4.479 -4.741 1.00 0.00 C ATOM 86 CH2 TRP A 7 -12.260 -4.765 -5.909 1.00 0.00 C ATOM 0 H TRP A 7 -8.538 -4.159 -1.336 1.00 0.00 H new ATOM 0 HA TRP A 7 -11.129 -3.893 0.072 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -10.274 -6.630 -0.357 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -11.803 -5.864 -0.739 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -8.445 -6.809 -2.338 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -8.608 -6.581 -4.909 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -13.030 -4.567 -2.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -10.478 -5.583 -6.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -13.948 -4.007 -4.816 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.685 -4.508 -6.868 1.00 0.00 H new ATOM 97 N ILE A 8 -8.297 -5.406 0.904 1.00 0.00 N ATOM 98 CA ILE A 8 -7.440 -5.782 2.017 1.00 0.00 C ATOM 99 C ILE A 8 -6.336 -4.741 2.211 1.00 0.00 C ATOM 100 O ILE A 8 -5.683 -4.333 1.249 1.00 0.00 O ATOM 101 CB ILE A 8 -6.822 -7.189 1.793 1.00 0.00 C ATOM 102 CG1 ILE A 8 -5.750 -7.496 2.845 1.00 0.00 C ATOM 103 CG2 ILE A 8 -6.239 -7.309 0.390 1.00 0.00 C ATOM 104 CD1 ILE A 8 -6.156 -8.574 3.824 1.00 0.00 C ATOM 0 H ILE A 8 -7.911 -5.625 -0.014 1.00 0.00 H new ATOM 0 HA ILE A 8 -8.051 -5.820 2.919 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.622 -7.922 1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.834 -7.802 2.340 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.521 -6.584 3.396 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.812 -8.303 0.257 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.027 -7.151 -0.346 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.460 -6.559 0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.350 -8.739 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.055 -8.262 4.356 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.357 -9.499 3.284 1.00 0.00 H new ATOM 116 N PRO A 9 -6.130 -4.279 3.455 1.00 0.00 N ATOM 117 CA PRO A 9 -5.112 -3.273 3.772 1.00 0.00 C ATOM 118 C PRO A 9 -3.693 -3.811 3.601 1.00 0.00 C ATOM 119 O PRO A 9 -3.442 -5.002 3.789 1.00 0.00 O ATOM 120 CB PRO A 9 -5.374 -2.929 5.246 1.00 0.00 C ATOM 121 CG PRO A 9 -6.716 -3.502 5.557 1.00 0.00 C ATOM 122 CD PRO A 9 -6.880 -4.685 4.650 1.00 0.00 C ATOM 0 HA PRO A 9 -5.180 -2.413 3.106 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.606 -3.356 5.891 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.361 -1.851 5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.780 -3.801 6.603 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.503 -2.767 5.387 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.475 -5.595 5.093 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.928 -4.880 4.424 1.00 0.00 H new ATOM 130 N CYS A 10 -2.774 -2.925 3.245 1.00 0.00 N ATOM 131 CA CYS A 10 -1.381 -3.298 3.047 1.00 0.00 C ATOM 132 C CYS A 10 -0.736 -3.701 4.366 1.00 0.00 C ATOM 133 O CYS A 10 -1.036 -3.130 5.415 1.00 0.00 O ATOM 134 CB CYS A 10 -0.613 -2.132 2.430 1.00 0.00 C ATOM 135 SG CYS A 10 -1.639 -1.059 1.377 1.00 0.00 S ATOM 0 H CYS A 10 -2.970 -1.937 3.087 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.347 -4.152 2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.176 -1.533 3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.213 -2.525 1.838 1.00 0.00 H new ATOM 140 N THR A 11 0.146 -4.684 4.308 1.00 0.00 N ATOM 141 CA THR A 11 0.832 -5.164 5.495 1.00 0.00 C ATOM 142 C THR A 11 2.331 -5.337 5.243 1.00 0.00 C ATOM 143 O THR A 11 3.133 -5.294 6.174 1.00 0.00 O ATOM 144 CB THR A 11 0.240 -6.507 5.972 1.00 0.00 C ATOM 145 OG1 THR A 11 -1.147 -6.587 5.615 1.00 0.00 O ATOM 146 CG2 THR A 11 0.386 -6.660 7.479 1.00 0.00 C ATOM 0 H THR A 11 0.405 -5.167 3.448 1.00 0.00 H new ATOM 0 HA THR A 11 0.689 -4.411 6.270 1.00 0.00 H new ATOM 0 HB THR A 11 0.790 -7.312 5.484 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.514 -7.443 5.920 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.039 -7.614 7.791 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.442 -6.628 7.747 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.141 -5.848 7.980 1.00 0.00 H new ATOM 154 N VAL A 12 2.705 -5.536 3.983 1.00 0.00 N ATOM 155 CA VAL A 12 4.107 -5.727 3.627 1.00 0.00 C ATOM 156 C VAL A 12 4.851 -4.397 3.536 1.00 0.00 C ATOM 157 O VAL A 12 5.862 -4.192 4.205 1.00 0.00 O ATOM 158 CB VAL A 12 4.253 -6.484 2.289 1.00 0.00 C ATOM 159 CG1 VAL A 12 5.710 -6.836 2.023 1.00 0.00 C ATOM 160 CG2 VAL A 12 3.392 -7.740 2.286 1.00 0.00 C ATOM 0 H VAL A 12 2.060 -5.569 3.194 1.00 0.00 H new ATOM 0 HA VAL A 12 4.550 -6.325 4.424 1.00 0.00 H new ATOM 0 HB VAL A 12 3.909 -5.828 1.489 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.788 -7.369 1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.302 -5.922 1.976 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.084 -7.470 2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.509 -8.259 1.335 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.704 -8.397 3.098 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.346 -7.465 2.423 1.00 0.00 H new ATOM 170 N THR A 13 4.357 -3.499 2.698 1.00 0.00 N ATOM 171 CA THR A 13 4.994 -2.204 2.515 1.00 0.00 C ATOM 172 C THR A 13 4.471 -1.185 3.519 1.00 0.00 C ATOM 173 O THR A 13 4.972 -0.063 3.595 1.00 0.00 O ATOM 174 CB THR A 13 4.780 -1.669 1.084 1.00 0.00 C ATOM 175 OG1 THR A 13 3.384 -1.655 0.761 1.00 0.00 O ATOM 176 CG2 THR A 13 5.530 -2.519 0.068 1.00 0.00 C ATOM 0 H THR A 13 3.519 -3.642 2.135 1.00 0.00 H new ATOM 0 HA THR A 13 6.061 -2.350 2.681 1.00 0.00 H new ATOM 0 HB THR A 13 5.169 -0.652 1.044 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.087 -2.566 0.554 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.363 -2.121 -0.933 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.596 -2.499 0.293 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.168 -3.546 0.115 1.00 0.00 H new ATOM 184 N ALA A 14 3.472 -1.586 4.296 1.00 0.00 N ATOM 185 CA ALA A 14 2.887 -0.711 5.305 1.00 0.00 C ATOM 186 C ALA A 14 3.928 -0.324 6.349 1.00 0.00 C ATOM 187 O ALA A 14 3.985 0.821 6.792 1.00 0.00 O ATOM 188 CB ALA A 14 1.698 -1.386 5.969 1.00 0.00 C ATOM 0 H ALA A 14 3.049 -2.513 4.247 1.00 0.00 H new ATOM 0 HA ALA A 14 2.540 0.197 4.811 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.273 -0.719 6.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.943 -1.614 5.217 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.024 -2.309 6.447 1.00 0.00 H new ATOM 194 N LEU A 15 4.762 -1.288 6.722 1.00 0.00 N ATOM 195 CA LEU A 15 5.814 -1.053 7.705 1.00 0.00 C ATOM 196 C LEU A 15 6.999 -0.331 7.069 1.00 0.00 C ATOM 197 O LEU A 15 7.955 0.032 7.748 1.00 0.00 O ATOM 198 CB LEU A 15 6.276 -2.378 8.317 1.00 0.00 C ATOM 199 CG LEU A 15 5.701 -2.688 9.701 1.00 0.00 C ATOM 200 CD1 LEU A 15 6.154 -4.062 10.169 1.00 0.00 C ATOM 201 CD2 LEU A 15 6.114 -1.621 10.704 1.00 0.00 C ATOM 0 H LEU A 15 4.730 -2.240 6.358 1.00 0.00 H new ATOM 0 HA LEU A 15 5.406 -0.421 8.494 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.006 -3.187 7.639 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.364 -2.369 8.386 1.00 0.00 H new ATOM 0 HG LEU A 15 4.613 -2.688 9.629 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.736 -4.267 11.155 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.809 -4.819 9.464 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.242 -4.087 10.224 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.695 -1.859 11.682 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.201 -1.588 10.773 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.742 -0.650 10.377 1.00 0.00 H new ATOM 213 N LEU A 16 6.922 -0.121 5.762 1.00 0.00 N ATOM 214 CA LEU A 16 7.980 0.562 5.034 1.00 0.00 C ATOM 215 C LEU A 16 7.599 2.017 4.784 1.00 0.00 C ATOM 216 O LEU A 16 8.340 2.764 4.147 1.00 0.00 O ATOM 217 CB LEU A 16 8.261 -0.147 3.704 1.00 0.00 C ATOM 218 CG LEU A 16 8.690 -1.611 3.828 1.00 0.00 C ATOM 219 CD1 LEU A 16 8.715 -2.275 2.460 1.00 0.00 C ATOM 220 CD2 LEU A 16 10.052 -1.716 4.498 1.00 0.00 C ATOM 0 H LEU A 16 6.135 -0.415 5.184 1.00 0.00 H new ATOM 0 HA LEU A 16 8.886 0.537 5.640 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.364 -0.098 3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.041 0.401 3.176 1.00 0.00 H new ATOM 0 HG LEU A 16 7.962 -2.131 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.022 -3.315 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.720 -2.234 2.017 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.421 -1.752 1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.339 -2.765 4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.792 -1.181 3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 16 10.002 -1.278 5.495 1.00 0.00 H new ATOM 232 N GLY A 17 6.440 2.413 5.297 1.00 0.00 N ATOM 233 CA GLY A 17 5.983 3.778 5.130 1.00 0.00 C ATOM 234 C GLY A 17 4.826 3.899 4.160 1.00 0.00 C ATOM 235 O GLY A 17 4.059 4.858 4.222 1.00 0.00 O ATOM 0 H GLY A 17 5.809 1.812 5.826 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.681 4.176 6.099 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.811 4.392 4.778 1.00 0.00 H new ATOM 239 N CYS A 18 4.699 2.927 3.262 1.00 0.00 N ATOM 240 CA CYS A 18 3.626 2.934 2.275 1.00 0.00 C ATOM 241 C CYS A 18 2.268 2.868 2.959 1.00 0.00 C ATOM 242 O CYS A 18 1.868 1.822 3.472 1.00 0.00 O ATOM 243 CB CYS A 18 3.780 1.762 1.305 1.00 0.00 C ATOM 244 SG CYS A 18 5.341 1.768 0.366 1.00 0.00 S ATOM 0 H CYS A 18 5.326 2.125 3.198 1.00 0.00 H new ATOM 0 HA CYS A 18 3.690 3.865 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.710 0.830 1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.947 1.775 0.602 1.00 0.00 H new ATOM 249 N SER A 19 1.570 3.991 2.979 1.00 0.00 N ATOM 250 CA SER A 19 0.268 4.065 3.613 1.00 0.00 C ATOM 251 C SER A 19 -0.831 4.224 2.569 1.00 0.00 C ATOM 252 O SER A 19 -0.581 4.702 1.458 1.00 0.00 O ATOM 253 CB SER A 19 0.244 5.232 4.600 1.00 0.00 C ATOM 254 OG SER A 19 1.419 6.017 4.482 1.00 0.00 O ATOM 0 H SER A 19 1.886 4.866 2.561 1.00 0.00 H new ATOM 0 HA SER A 19 0.085 3.137 4.154 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.633 5.852 4.415 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.156 4.851 5.618 1.00 0.00 H new ATOM 0 HG SER A 19 1.382 6.759 5.121 1.00 0.00 H new ATOM 260 N CYS A 20 -2.042 3.814 2.931 1.00 0.00 N ATOM 261 CA CYS A 20 -3.189 3.897 2.036 1.00 0.00 C ATOM 262 C CYS A 20 -3.542 5.347 1.734 1.00 0.00 C ATOM 263 O CYS A 20 -4.165 6.025 2.547 1.00 0.00 O ATOM 264 CB CYS A 20 -4.396 3.187 2.655 1.00 0.00 C ATOM 265 SG CYS A 20 -5.507 2.403 1.440 1.00 0.00 S ATOM 0 H CYS A 20 -2.255 3.418 3.846 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.923 3.405 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.039 2.425 3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.967 3.908 3.240 1.00 0.00 H new ATOM 270 N SER A 21 -3.140 5.813 0.563 1.00 0.00 N ATOM 271 CA SER A 21 -3.416 7.179 0.151 1.00 0.00 C ATOM 272 C SER A 21 -4.783 7.259 -0.520 1.00 0.00 C ATOM 273 O SER A 21 -5.541 8.203 -0.306 1.00 0.00 O ATOM 274 CB SER A 21 -2.318 7.655 -0.797 1.00 0.00 C ATOM 275 OG SER A 21 -1.206 6.772 -0.754 1.00 0.00 O ATOM 0 H SER A 21 -2.620 5.263 -0.121 1.00 0.00 H new ATOM 0 HA SER A 21 -3.430 7.828 1.027 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.706 7.711 -1.814 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.002 8.661 -0.521 1.00 0.00 H new ATOM 0 HG SER A 21 -0.383 7.288 -0.624 1.00 0.00 H new ATOM 281 N ASN A 22 -5.091 6.247 -1.325 1.00 0.00 N ATOM 282 CA ASN A 22 -6.369 6.177 -2.028 1.00 0.00 C ATOM 283 C ASN A 22 -6.590 4.772 -2.573 1.00 0.00 C ATOM 284 O ASN A 22 -6.420 4.526 -3.767 1.00 0.00 O ATOM 285 CB ASN A 22 -6.423 7.195 -3.172 1.00 0.00 C ATOM 286 CG ASN A 22 -7.830 7.383 -3.714 1.00 0.00 C ATOM 287 OD1 ASN A 22 -8.810 6.970 -3.094 1.00 0.00 O ATOM 288 ND2 ASN A 22 -7.940 8.008 -4.876 1.00 0.00 N ATOM 0 H ASN A 22 -4.469 5.459 -1.508 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.161 6.416 -1.318 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.041 8.153 -2.820 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.767 6.867 -3.978 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.861 8.162 -5.287 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.104 8.336 -5.360 1.00 0.00 H new ATOM 295 N LYS A 23 -6.950 3.852 -1.676 1.00 0.00 N ATOM 296 CA LYS A 23 -7.191 2.445 -2.027 1.00 0.00 C ATOM 297 C LYS A 23 -5.901 1.747 -2.456 1.00 0.00 C ATOM 298 O LYS A 23 -5.923 0.608 -2.918 1.00 0.00 O ATOM 299 CB LYS A 23 -8.260 2.326 -3.122 1.00 0.00 C ATOM 300 CG LYS A 23 -9.493 1.547 -2.688 1.00 0.00 C ATOM 301 CD LYS A 23 -10.281 2.285 -1.614 1.00 0.00 C ATOM 302 CE LYS A 23 -10.144 1.612 -0.256 1.00 0.00 C ATOM 303 NZ LYS A 23 -11.149 0.531 -0.058 1.00 0.00 N ATOM 0 H LYS A 23 -7.083 4.058 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.560 1.944 -1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.563 3.326 -3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.822 1.840 -3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.134 1.371 -3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.191 0.570 -2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.930 3.315 -1.547 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.333 2.325 -1.897 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.141 1.195 -0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.257 2.359 0.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.017 0.102 0.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.107 0.931 -0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.026 -0.196 -0.792 1.00 0.00 H new ATOM 317 N VAL A 24 -4.784 2.432 -2.274 1.00 0.00 N ATOM 318 CA VAL A 24 -3.473 1.899 -2.604 1.00 0.00 C ATOM 319 C VAL A 24 -2.432 2.545 -1.695 1.00 0.00 C ATOM 320 O VAL A 24 -2.579 3.710 -1.312 1.00 0.00 O ATOM 321 CB VAL A 24 -3.120 2.121 -4.098 1.00 0.00 C ATOM 322 CG1 VAL A 24 -3.276 3.584 -4.489 1.00 0.00 C ATOM 323 CG2 VAL A 24 -1.714 1.626 -4.413 1.00 0.00 C ATOM 0 H VAL A 24 -4.761 3.377 -1.892 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.482 0.821 -2.442 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.823 1.536 -4.691 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.022 3.708 -5.542 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.307 3.896 -4.326 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.611 4.196 -3.880 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.496 1.795 -5.468 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.992 2.168 -3.802 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.646 0.560 -4.195 1.00 0.00 H new ATOM 333 N CYS A 25 -1.406 1.795 -1.331 1.00 0.00 N ATOM 334 CA CYS A 25 -0.368 2.310 -0.453 1.00 0.00 C ATOM 335 C CYS A 25 0.770 2.920 -1.256 1.00 0.00 C ATOM 336 O CYS A 25 1.327 2.283 -2.150 1.00 0.00 O ATOM 337 CB CYS A 25 0.152 1.201 0.457 1.00 0.00 C ATOM 338 SG CYS A 25 -0.975 0.800 1.830 1.00 0.00 S ATOM 0 H CYS A 25 -1.269 0.829 -1.629 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.802 3.096 0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.321 0.303 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.118 1.500 0.865 1.00 0.00 H new ATOM 343 N TYR A 26 1.106 4.160 -0.934 1.00 0.00 N ATOM 344 CA TYR A 26 2.171 4.866 -1.623 1.00 0.00 C ATOM 345 C TYR A 26 3.113 5.521 -0.624 1.00 0.00 C ATOM 346 O TYR A 26 2.697 5.919 0.464 1.00 0.00 O ATOM 347 CB TYR A 26 1.588 5.932 -2.554 1.00 0.00 C ATOM 348 CG TYR A 26 1.513 5.509 -4.003 1.00 0.00 C ATOM 349 CD1 TYR A 26 0.533 4.627 -4.439 1.00 0.00 C ATOM 350 CD2 TYR A 26 2.420 5.996 -4.936 1.00 0.00 C ATOM 351 CE1 TYR A 26 0.458 4.240 -5.762 1.00 0.00 C ATOM 352 CE2 TYR A 26 2.350 5.614 -6.263 1.00 0.00 C ATOM 353 CZ TYR A 26 1.368 4.736 -6.670 1.00 0.00 C ATOM 354 OH TYR A 26 1.297 4.352 -7.989 1.00 0.00 O ATOM 0 H TYR A 26 0.653 4.699 -0.196 1.00 0.00 H new ATOM 0 HA TYR A 26 2.731 4.142 -2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.587 6.192 -2.210 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.195 6.835 -2.481 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.183 4.237 -3.731 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.191 6.683 -4.620 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.310 3.552 -6.084 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.061 6.002 -6.977 1.00 0.00 H new ATOM 0 HH TYR A 26 2.010 4.793 -8.497 1.00 0.00 H new ATOM 364 N ASN A 27 4.375 5.633 -1.009 1.00 0.00 N ATOM 365 CA ASN A 27 5.398 6.249 -0.172 1.00 0.00 C ATOM 366 C ASN A 27 6.556 6.690 -1.050 1.00 0.00 C ATOM 367 O ASN A 27 7.609 6.051 -1.086 1.00 0.00 O ATOM 368 CB ASN A 27 5.890 5.279 0.905 1.00 0.00 C ATOM 369 CG ASN A 27 6.850 5.937 1.882 1.00 0.00 C ATOM 370 OD1 ASN A 27 6.794 7.143 2.112 1.00 0.00 O ATOM 371 ND2 ASN A 27 7.737 5.145 2.464 1.00 0.00 N ATOM 0 H ASN A 27 4.721 5.300 -1.909 1.00 0.00 H new ATOM 0 HA ASN A 27 4.967 7.113 0.334 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.034 4.883 1.452 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.384 4.432 0.429 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.406 5.531 3.130 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.751 4.149 2.246 1.00 0.00 H new ATOM 378 N GLY A 28 6.340 7.763 -1.797 1.00 0.00 N ATOM 379 CA GLY A 28 7.357 8.256 -2.704 1.00 0.00 C ATOM 380 C GLY A 28 7.365 7.469 -3.999 1.00 0.00 C ATOM 381 O GLY A 28 7.216 8.030 -5.082 1.00 0.00 O ATOM 0 H GLY A 28 5.475 8.303 -1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.178 9.310 -2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.336 8.189 -2.229 1.00 0.00 H new ATOM 385 N ILE A 29 7.514 6.161 -3.871 1.00 0.00 N ATOM 386 CA ILE A 29 7.519 5.266 -5.014 1.00 0.00 C ATOM 387 C ILE A 29 6.250 4.416 -5.012 1.00 0.00 C ATOM 388 O ILE A 29 5.589 4.286 -3.978 1.00 0.00 O ATOM 389 CB ILE A 29 8.757 4.340 -5.001 1.00 0.00 C ATOM 390 CG1 ILE A 29 9.015 3.801 -3.591 1.00 0.00 C ATOM 391 CG2 ILE A 29 9.979 5.080 -5.524 1.00 0.00 C ATOM 392 CD1 ILE A 29 9.060 2.290 -3.519 1.00 0.00 C ATOM 0 H ILE A 29 7.635 5.691 -2.974 1.00 0.00 H new ATOM 0 HA ILE A 29 7.557 5.876 -5.916 1.00 0.00 H new ATOM 0 HB ILE A 29 8.559 3.493 -5.658 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.960 4.202 -3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.234 4.165 -2.923 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.842 4.414 -5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.794 5.411 -6.546 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.178 5.946 -4.893 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.246 1.980 -2.491 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.107 1.881 -3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.859 1.919 -4.160 1.00 0.00 H new ATOM 404 N PRO A 30 5.879 3.841 -6.167 1.00 0.00 N ATOM 405 CA PRO A 30 4.679 3.012 -6.290 1.00 0.00 C ATOM 406 C PRO A 30 4.839 1.661 -5.598 1.00 0.00 C ATOM 407 O PRO A 30 5.421 0.729 -6.158 1.00 0.00 O ATOM 408 CB PRO A 30 4.513 2.820 -7.807 1.00 0.00 C ATOM 409 CG PRO A 30 5.479 3.765 -8.443 1.00 0.00 C ATOM 410 CD PRO A 30 6.583 3.958 -7.448 1.00 0.00 C ATOM 0 HA PRO A 30 3.816 3.480 -5.816 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.724 1.791 -8.097 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.491 3.036 -8.119 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.863 3.359 -9.379 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.998 4.714 -8.681 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.361 3.202 -7.554 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.065 4.930 -7.559 1.00 0.00 H new