USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0833 (180deg=-0.0833) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 80:sc= 0.796 USER MOD Single : A 16 SER OG : rot -59:sc= -1.21 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 31:sc= 0.667 USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= 1.28 (180deg=1.15) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0992 X(o=-0.099,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.092 4.483 1.511 1.00 0.00 N ATOM 2 CA GLY A 1 8.587 5.808 1.814 1.00 0.00 C ATOM 3 C GLY A 1 7.662 6.371 0.748 1.00 0.00 C ATOM 4 O GLY A 1 6.828 7.225 1.044 1.00 0.00 O ATOM 0 H2 GLY A 1 9.715 4.164 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.053 5.775 2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.430 6.487 1.945 1.00 0.00 H new ATOM 8 N ILE A 2 7.803 5.906 -0.486 1.00 0.00 N ATOM 9 CA ILE A 2 6.974 6.391 -1.583 1.00 0.00 C ATOM 10 C ILE A 2 5.783 5.468 -1.807 1.00 0.00 C ATOM 11 O ILE A 2 5.956 4.262 -1.963 1.00 0.00 O ATOM 12 CB ILE A 2 7.793 6.501 -2.892 1.00 0.00 C ATOM 13 CG1 ILE A 2 8.997 7.431 -2.695 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.921 6.993 -4.042 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.624 8.842 -2.286 1.00 0.00 C ATOM 0 H ILE A 2 8.483 5.194 -0.753 1.00 0.00 H new ATOM 0 HA ILE A 2 6.613 7.382 -1.308 1.00 0.00 H new ATOM 0 HB ILE A 2 8.159 5.507 -3.147 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.652 7.005 -1.936 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.568 7.471 -3.623 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.521 7.061 -4.950 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.100 6.294 -4.201 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.518 7.976 -3.798 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.529 9.437 -2.167 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.994 9.289 -3.055 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.080 8.815 -1.342 1.00 0.00 H new ATOM 27 N PRO A 3 4.556 6.014 -1.820 1.00 0.00 N ATOM 28 CA PRO A 3 3.344 5.219 -2.024 1.00 0.00 C ATOM 29 C PRO A 3 3.374 4.440 -3.326 1.00 0.00 C ATOM 30 O PRO A 3 3.688 4.982 -4.385 1.00 0.00 O ATOM 31 CB PRO A 3 2.225 6.257 -2.069 1.00 0.00 C ATOM 32 CG PRO A 3 2.769 7.419 -1.331 1.00 0.00 C ATOM 33 CD PRO A 3 4.243 7.440 -1.632 1.00 0.00 C ATOM 0 HA PRO A 3 3.223 4.473 -1.238 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.970 6.522 -3.095 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.315 5.880 -1.602 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.291 8.345 -1.651 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.590 7.322 -0.260 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.466 8.024 -2.525 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.817 7.876 -0.814 1.00 0.00 H new ATOM 41 N CYS A 4 3.028 3.170 -3.236 1.00 0.00 N ATOM 42 CA CYS A 4 2.992 2.303 -4.395 1.00 0.00 C ATOM 43 C CYS A 4 1.781 2.627 -5.259 1.00 0.00 C ATOM 44 O CYS A 4 1.639 2.117 -6.367 1.00 0.00 O ATOM 45 CB CYS A 4 2.943 0.843 -3.955 1.00 0.00 C ATOM 46 SG CYS A 4 4.394 0.327 -2.991 1.00 0.00 S ATOM 0 H CYS A 4 2.766 2.714 -2.362 1.00 0.00 H new ATOM 0 HA CYS A 4 3.896 2.467 -4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.045 0.681 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.859 0.209 -4.837 1.00 0.00 H new ATOM 51 N GLY A 5 0.901 3.471 -4.731 1.00 0.00 N ATOM 52 CA GLY A 5 -0.296 3.843 -5.454 1.00 0.00 C ATOM 53 C GLY A 5 -1.493 3.038 -5.002 1.00 0.00 C ATOM 54 O GLY A 5 -2.620 3.529 -5.007 1.00 0.00 O ATOM 0 H GLY A 5 0.998 3.904 -3.813 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.495 4.905 -5.308 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.138 3.693 -6.522 1.00 0.00 H new ATOM 58 N GLU A 6 -1.244 1.801 -4.594 1.00 0.00 N ATOM 59 CA GLU A 6 -2.295 0.932 -4.127 1.00 0.00 C ATOM 60 C GLU A 6 -2.705 1.320 -2.724 1.00 0.00 C ATOM 61 O GLU A 6 -1.871 1.665 -1.881 1.00 0.00 O ATOM 62 CB GLU A 6 -1.849 -0.521 -4.171 1.00 0.00 C ATOM 63 CG GLU A 6 -1.579 -1.023 -5.578 1.00 0.00 C ATOM 64 CD GLU A 6 -0.966 -2.410 -5.604 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.792 -3.009 -4.526 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.648 -2.906 -6.698 1.00 0.00 O ATOM 0 H GLU A 6 -0.314 1.382 -4.580 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.156 1.042 -4.786 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.945 -0.635 -3.572 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.617 -1.144 -3.711 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.513 -1.034 -6.140 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.911 -0.327 -6.084 1.00 0.00 H new ATOM 73 N SER A 7 -3.990 1.278 -2.494 1.00 0.00 N ATOM 74 CA SER A 7 -4.550 1.636 -1.205 1.00 0.00 C ATOM 75 C SER A 7 -5.203 0.430 -0.539 1.00 0.00 C ATOM 76 O SER A 7 -5.975 -0.299 -1.162 1.00 0.00 O ATOM 77 CB SER A 7 -5.572 2.754 -1.378 1.00 0.00 C ATOM 78 OG SER A 7 -5.073 3.769 -2.233 1.00 0.00 O ATOM 0 H SER A 7 -4.682 0.996 -3.188 1.00 0.00 H new ATOM 0 HA SER A 7 -3.740 1.982 -0.562 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.495 2.347 -1.790 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.818 3.181 -0.406 1.00 0.00 H new ATOM 0 HG SER A 7 -5.746 4.475 -2.331 1.00 0.00 H new ATOM 84 N CYS A 8 -4.903 0.248 0.733 1.00 0.00 N ATOM 85 CA CYS A 8 -5.460 -0.844 1.517 1.00 0.00 C ATOM 86 C CYS A 8 -6.652 -0.344 2.326 1.00 0.00 C ATOM 87 O CYS A 8 -6.728 -0.532 3.540 1.00 0.00 O ATOM 88 CB CYS A 8 -4.381 -1.441 2.429 1.00 0.00 C ATOM 89 SG CYS A 8 -3.154 -0.223 3.018 1.00 0.00 S ATOM 0 H CYS A 8 -4.267 0.851 1.254 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.808 -1.631 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.862 -1.903 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.862 -2.234 1.891 1.00 0.00 H new ATOM 94 N VAL A 9 -7.575 0.315 1.631 1.00 0.00 N ATOM 95 CA VAL A 9 -8.768 0.873 2.257 1.00 0.00 C ATOM 96 C VAL A 9 -9.636 -0.228 2.860 1.00 0.00 C ATOM 97 O VAL A 9 -10.193 -0.067 3.951 1.00 0.00 O ATOM 98 CB VAL A 9 -9.604 1.691 1.248 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.770 2.381 1.943 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.732 2.710 0.530 1.00 0.00 C ATOM 0 H VAL A 9 -7.517 0.476 0.625 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.430 1.538 3.052 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.009 1.002 0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.344 2.951 1.212 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.413 1.632 2.405 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.389 3.055 2.710 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.340 3.276 -0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.294 3.392 1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.937 2.194 -0.008 1.00 0.00 H new ATOM 110 N TRP A 10 -9.747 -1.340 2.150 1.00 0.00 N ATOM 111 CA TRP A 10 -10.539 -2.464 2.609 1.00 0.00 C ATOM 112 C TRP A 10 -9.721 -3.748 2.552 1.00 0.00 C ATOM 113 O TRP A 10 -9.664 -4.507 3.516 1.00 0.00 O ATOM 114 CB TRP A 10 -11.791 -2.614 1.746 1.00 0.00 C ATOM 115 CG TRP A 10 -12.695 -1.418 1.777 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.846 -0.479 0.798 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.559 -1.024 2.848 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.761 0.468 1.190 1.00 0.00 N ATOM 119 CE2 TRP A 10 -14.212 0.156 2.446 1.00 0.00 C ATOM 120 CE3 TRP A 10 -13.848 -1.558 4.107 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -15.135 0.810 3.258 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -14.764 -0.907 4.913 1.00 0.00 C ATOM 123 CH2 TRP A 10 -15.398 0.266 4.485 1.00 0.00 C ATOM 0 H TRP A 10 -9.294 -1.486 1.248 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.835 -2.278 3.641 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.490 -2.804 0.716 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.349 -3.488 2.081 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.323 -0.480 -0.147 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.056 1.272 0.636 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.365 -2.463 4.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.626 1.715 2.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.994 -1.310 5.888 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -16.109 0.751 5.137 1.00 0.00 H new ATOM 134 N ILE A 11 -9.091 -3.981 1.410 1.00 0.00 N ATOM 135 CA ILE A 11 -8.277 -5.161 1.205 1.00 0.00 C ATOM 136 C ILE A 11 -6.813 -4.773 1.029 1.00 0.00 C ATOM 137 O ILE A 11 -6.514 -3.661 0.591 1.00 0.00 O ATOM 138 CB ILE A 11 -8.742 -5.979 -0.027 1.00 0.00 C ATOM 139 CG1 ILE A 11 -8.596 -5.181 -1.339 1.00 0.00 C ATOM 140 CG2 ILE A 11 -10.176 -6.456 0.159 1.00 0.00 C ATOM 141 CD1 ILE A 11 -9.639 -4.099 -1.550 1.00 0.00 C ATOM 0 H ILE A 11 -9.132 -3.357 0.604 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.390 -5.786 2.091 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.091 -6.850 -0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.608 -4.721 -1.359 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.641 -5.877 -2.177 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -10.485 -7.028 -0.716 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -10.238 -7.087 1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -10.833 -5.595 0.280 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.453 -3.594 -2.498 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.632 -4.549 -1.567 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.582 -3.376 -0.737 1.00 0.00 H new ATOM 153 N PRO A 12 -5.883 -5.679 1.370 1.00 0.00 N ATOM 154 CA PRO A 12 -4.449 -5.423 1.238 1.00 0.00 C ATOM 155 C PRO A 12 -4.037 -5.272 -0.221 1.00 0.00 C ATOM 156 O PRO A 12 -4.626 -5.888 -1.111 1.00 0.00 O ATOM 157 CB PRO A 12 -3.782 -6.658 1.854 1.00 0.00 C ATOM 158 CG PRO A 12 -4.864 -7.376 2.590 1.00 0.00 C ATOM 159 CD PRO A 12 -6.150 -7.022 1.900 1.00 0.00 C ATOM 0 HA PRO A 12 -4.159 -4.494 1.729 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.345 -7.293 1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.974 -6.372 2.527 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.697 -8.453 2.573 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.889 -7.074 3.637 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.389 -7.729 1.106 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.992 -7.023 2.592 1.00 0.00 H new ATOM 167 N CYS A 13 -3.037 -4.443 -0.457 1.00 0.00 N ATOM 168 CA CYS A 13 -2.546 -4.191 -1.799 1.00 0.00 C ATOM 169 C CYS A 13 -1.835 -5.414 -2.371 1.00 0.00 C ATOM 170 O CYS A 13 -1.237 -6.201 -1.634 1.00 0.00 O ATOM 171 CB CYS A 13 -1.594 -3.004 -1.768 1.00 0.00 C ATOM 172 SG CYS A 13 -2.192 -1.611 -0.763 1.00 0.00 S ATOM 0 H CYS A 13 -2.544 -3.928 0.272 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.397 -3.970 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.630 -3.333 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.425 -2.658 -2.788 1.00 0.00 H new ATOM 177 N ILE A 14 -1.889 -5.560 -3.686 1.00 0.00 N ATOM 178 CA ILE A 14 -1.239 -6.673 -4.361 1.00 0.00 C ATOM 179 C ILE A 14 0.276 -6.505 -4.298 1.00 0.00 C ATOM 180 O ILE A 14 1.017 -7.462 -4.061 1.00 0.00 O ATOM 181 CB ILE A 14 -1.687 -6.776 -5.837 1.00 0.00 C ATOM 182 CG1 ILE A 14 -3.213 -6.900 -5.928 1.00 0.00 C ATOM 183 CG2 ILE A 14 -1.013 -7.957 -6.527 1.00 0.00 C ATOM 184 CD1 ILE A 14 -3.776 -8.114 -5.215 1.00 0.00 C ATOM 0 H ILE A 14 -2.379 -4.918 -4.310 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.530 -7.591 -3.851 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.383 -5.863 -6.349 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.666 -6.002 -5.508 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.502 -6.942 -6.978 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.344 -8.009 -7.564 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.069 -7.827 -6.497 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.282 -8.880 -6.014 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.860 -8.130 -5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.353 -9.020 -5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.520 -8.066 -4.157 1.00 0.00 H new ATOM 196 N SER A 15 0.726 -5.272 -4.499 1.00 0.00 N ATOM 197 CA SER A 15 2.144 -4.947 -4.467 1.00 0.00 C ATOM 198 C SER A 15 2.724 -5.060 -3.053 1.00 0.00 C ATOM 199 O SER A 15 3.939 -4.957 -2.862 1.00 0.00 O ATOM 200 CB SER A 15 2.373 -3.545 -5.031 1.00 0.00 C ATOM 201 OG SER A 15 1.990 -3.478 -6.394 1.00 0.00 O ATOM 0 H SER A 15 0.120 -4.474 -4.688 1.00 0.00 H new ATOM 0 HA SER A 15 2.667 -5.673 -5.090 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.802 -2.819 -4.453 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.425 -3.276 -4.931 1.00 0.00 H new ATOM 0 HG SER A 15 1.017 -3.383 -6.456 1.00 0.00 H new ATOM 207 N SER A 16 1.864 -5.289 -2.062 1.00 0.00 N ATOM 208 CA SER A 16 2.315 -5.435 -0.684 1.00 0.00 C ATOM 209 C SER A 16 3.230 -6.647 -0.553 1.00 0.00 C ATOM 210 O SER A 16 4.197 -6.629 0.204 1.00 0.00 O ATOM 211 CB SER A 16 1.126 -5.561 0.268 1.00 0.00 C ATOM 212 OG SER A 16 0.361 -4.369 0.281 1.00 0.00 O ATOM 0 H SER A 16 0.856 -5.377 -2.189 1.00 0.00 H new ATOM 0 HA SER A 16 2.875 -4.541 -0.412 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.498 -6.398 -0.037 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.482 -5.780 1.274 1.00 0.00 H new ATOM 0 HG SER A 16 0.927 -3.620 0.562 1.00 0.00 H new ATOM 218 N ALA A 17 2.924 -7.691 -1.317 1.00 0.00 N ATOM 219 CA ALA A 17 3.723 -8.910 -1.310 1.00 0.00 C ATOM 220 C ALA A 17 5.106 -8.651 -1.896 1.00 0.00 C ATOM 221 O ALA A 17 6.064 -9.360 -1.600 1.00 0.00 O ATOM 222 CB ALA A 17 3.014 -10.012 -2.082 1.00 0.00 C ATOM 0 H ALA A 17 2.125 -7.716 -1.951 1.00 0.00 H new ATOM 0 HA ALA A 17 3.846 -9.235 -0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.623 -10.916 -2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.049 -10.217 -1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.861 -9.694 -3.113 1.00 0.00 H new ATOM 228 N ILE A 18 5.190 -7.623 -2.728 1.00 0.00 N ATOM 229 CA ILE A 18 6.442 -7.243 -3.365 1.00 0.00 C ATOM 230 C ILE A 18 7.320 -6.467 -2.390 1.00 0.00 C ATOM 231 O ILE A 18 8.546 -6.581 -2.405 1.00 0.00 O ATOM 232 CB ILE A 18 6.200 -6.409 -4.653 1.00 0.00 C ATOM 233 CG1 ILE A 18 5.649 -7.288 -5.787 1.00 0.00 C ATOM 234 CG2 ILE A 18 7.476 -5.713 -5.112 1.00 0.00 C ATOM 235 CD1 ILE A 18 4.200 -7.698 -5.615 1.00 0.00 C ATOM 0 H ILE A 18 4.397 -7.032 -2.979 1.00 0.00 H new ATOM 0 HA ILE A 18 6.956 -8.159 -3.655 1.00 0.00 H new ATOM 0 HB ILE A 18 5.459 -5.648 -4.408 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.752 -6.750 -6.730 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.261 -8.186 -5.864 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.272 -5.138 -6.015 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.828 -5.043 -4.327 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.242 -6.459 -5.322 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.894 -8.316 -6.459 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.090 -8.266 -4.691 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.573 -6.808 -5.570 1.00 0.00 H new ATOM 247 N GLY A 19 6.682 -5.689 -1.534 1.00 0.00 N ATOM 248 CA GLY A 19 7.420 -4.915 -0.557 1.00 0.00 C ATOM 249 C GLY A 19 6.626 -3.755 0.014 1.00 0.00 C ATOM 250 O GLY A 19 7.025 -3.161 1.015 1.00 0.00 O ATOM 0 H GLY A 19 5.669 -5.578 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.729 -5.570 0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.329 -4.531 -1.020 1.00 0.00 H new ATOM 254 N CYS A 20 5.516 -3.409 -0.625 1.00 0.00 N ATOM 255 CA CYS A 20 4.699 -2.294 -0.161 1.00 0.00 C ATOM 256 C CYS A 20 4.067 -2.593 1.193 1.00 0.00 C ATOM 257 O CYS A 20 3.497 -3.659 1.414 1.00 0.00 O ATOM 258 CB CYS A 20 3.610 -1.964 -1.171 1.00 0.00 C ATOM 259 SG CYS A 20 4.228 -1.690 -2.863 1.00 0.00 S ATOM 0 H CYS A 20 5.163 -3.879 -1.458 1.00 0.00 H new ATOM 0 HA CYS A 20 5.359 -1.433 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.885 -2.778 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.080 -1.071 -0.840 1.00 0.00 H new ATOM 264 N SER A 21 4.169 -1.635 2.087 1.00 0.00 N ATOM 265 CA SER A 21 3.615 -1.758 3.423 1.00 0.00 C ATOM 266 C SER A 21 2.379 -0.878 3.562 1.00 0.00 C ATOM 267 O SER A 21 2.380 0.276 3.125 1.00 0.00 O ATOM 268 CB SER A 21 4.669 -1.361 4.456 1.00 0.00 C ATOM 269 OG SER A 21 5.893 -2.035 4.212 1.00 0.00 O ATOM 0 H SER A 21 4.638 -0.747 1.911 1.00 0.00 H new ATOM 0 HA SER A 21 3.323 -2.794 3.595 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.829 -0.283 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.311 -1.599 5.458 1.00 0.00 H new ATOM 0 HG SER A 21 6.554 -1.765 4.883 1.00 0.00 H new ATOM 275 N CYS A 22 1.328 -1.423 4.159 1.00 0.00 N ATOM 276 CA CYS A 22 0.088 -0.683 4.346 1.00 0.00 C ATOM 277 C CYS A 22 0.247 0.370 5.440 1.00 0.00 C ATOM 278 O CYS A 22 0.522 0.046 6.594 1.00 0.00 O ATOM 279 CB CYS A 22 -1.056 -1.642 4.695 1.00 0.00 C ATOM 280 SG CYS A 22 -2.680 -0.836 4.894 1.00 0.00 S ATOM 0 H CYS A 22 1.310 -2.376 4.522 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.152 -0.175 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.132 -2.397 3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.807 -2.164 5.619 1.00 0.00 H new ATOM 285 N LYS A 23 0.069 1.629 5.066 1.00 0.00 N ATOM 286 CA LYS A 23 0.181 2.741 6.002 1.00 0.00 C ATOM 287 C LYS A 23 -1.016 3.660 5.834 1.00 0.00 C ATOM 288 O LYS A 23 -1.214 4.216 4.758 1.00 0.00 O ATOM 289 CB LYS A 23 1.461 3.541 5.747 1.00 0.00 C ATOM 290 CG LYS A 23 2.749 2.769 5.980 1.00 0.00 C ATOM 291 CD LYS A 23 3.963 3.612 5.616 1.00 0.00 C ATOM 292 CE LYS A 23 3.999 4.909 6.412 1.00 0.00 C ATOM 293 NZ LYS A 23 5.084 5.818 5.949 1.00 0.00 N ATOM 0 H LYS A 23 -0.156 1.909 4.111 1.00 0.00 H new ATOM 0 HA LYS A 23 0.213 2.339 7.015 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.450 3.900 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.458 4.420 6.392 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.812 2.466 7.025 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.743 1.856 5.384 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.873 3.042 5.805 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.944 3.838 4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.038 5.416 6.322 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.142 4.682 7.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.073 6.689 6.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.004 5.345 6.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.934 6.056 4.948 1.00 0.00 H new ATOM 307 N SER A 24 -1.812 3.810 6.891 1.00 0.00 N ATOM 308 CA SER A 24 -3.011 4.658 6.864 1.00 0.00 C ATOM 309 C SER A 24 -3.885 4.337 5.650 1.00 0.00 C ATOM 310 O SER A 24 -4.410 5.224 4.981 1.00 0.00 O ATOM 311 CB SER A 24 -2.649 6.149 6.908 1.00 0.00 C ATOM 312 OG SER A 24 -1.569 6.468 6.045 1.00 0.00 O ATOM 0 H SER A 24 -1.649 3.352 7.787 1.00 0.00 H new ATOM 0 HA SER A 24 -3.589 4.437 7.761 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.521 6.740 6.629 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.389 6.427 7.929 1.00 0.00 H new ATOM 0 HG SER A 24 -1.583 5.870 5.269 1.00 0.00 H new ATOM 318 N LYS A 25 -4.013 3.040 5.396 1.00 0.00 N ATOM 319 CA LYS A 25 -4.798 2.499 4.284 1.00 0.00 C ATOM 320 C LYS A 25 -4.184 2.823 2.920 1.00 0.00 C ATOM 321 O LYS A 25 -4.854 2.747 1.891 1.00 0.00 O ATOM 322 CB LYS A 25 -6.256 2.962 4.353 1.00 0.00 C ATOM 323 CG LYS A 25 -6.999 2.403 5.555 1.00 0.00 C ATOM 324 CD LYS A 25 -8.503 2.477 5.371 1.00 0.00 C ATOM 325 CE LYS A 25 -9.232 1.739 6.482 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.654 1.477 6.133 1.00 0.00 N ATOM 0 H LYS A 25 -3.568 2.319 5.965 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.780 1.414 4.391 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.285 4.051 4.389 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.771 2.660 3.441 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.703 1.366 5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.714 2.958 6.449 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.819 3.520 5.356 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.775 2.048 4.407 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.727 0.794 6.682 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.185 2.326 7.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.065 0.817 6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.186 2.371 6.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.707 1.060 5.182 1.00 0.00 H new ATOM 340 N VAL A 26 -2.895 3.128 2.916 1.00 0.00 N ATOM 341 CA VAL A 26 -2.162 3.410 1.689 1.00 0.00 C ATOM 342 C VAL A 26 -0.851 2.634 1.720 1.00 0.00 C ATOM 343 O VAL A 26 -0.095 2.729 2.678 1.00 0.00 O ATOM 344 CB VAL A 26 -1.834 4.911 1.519 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.247 5.177 0.140 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.055 5.783 1.755 1.00 0.00 C ATOM 0 H VAL A 26 -2.328 3.187 3.761 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.795 3.112 0.853 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.092 5.173 2.273 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.022 6.239 0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.331 4.599 0.017 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.967 4.884 -0.624 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.784 6.831 1.626 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.834 5.519 1.040 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.424 5.625 2.768 1.00 0.00 H new ATOM 356 N CYS A 27 -0.586 1.855 0.697 1.00 0.00 N ATOM 357 CA CYS A 27 0.636 1.070 0.653 1.00 0.00 C ATOM 358 C CYS A 27 1.812 1.888 0.130 1.00 0.00 C ATOM 359 O CYS A 27 1.755 2.453 -0.961 1.00 0.00 O ATOM 360 CB CYS A 27 0.414 -0.186 -0.186 1.00 0.00 C ATOM 361 SG CYS A 27 -0.718 -1.371 0.603 1.00 0.00 S ATOM 0 H CYS A 27 -1.194 1.745 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 27 0.890 0.771 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.014 0.099 -1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.373 -0.671 -0.366 1.00 0.00 H new ATOM 366 N TYR A 28 2.878 1.940 0.922 1.00 0.00 N ATOM 367 CA TYR A 28 4.082 2.671 0.571 1.00 0.00 C ATOM 368 C TYR A 28 5.243 1.706 0.408 1.00 0.00 C ATOM 369 O TYR A 28 5.265 0.640 1.020 1.00 0.00 O ATOM 370 CB TYR A 28 4.463 3.681 1.655 1.00 0.00 C ATOM 371 CG TYR A 28 3.487 4.819 1.883 1.00 0.00 C ATOM 372 CD1 TYR A 28 2.182 4.596 2.288 1.00 0.00 C ATOM 373 CD2 TYR A 28 3.898 6.127 1.720 1.00 0.00 C ATOM 374 CE1 TYR A 28 1.315 5.646 2.524 1.00 0.00 C ATOM 375 CE2 TYR A 28 3.040 7.185 1.947 1.00 0.00 C ATOM 376 CZ TYR A 28 1.749 6.939 2.352 1.00 0.00 C ATOM 377 OH TYR A 28 0.894 7.988 2.588 1.00 0.00 O ATOM 0 H TYR A 28 2.927 1.473 1.828 1.00 0.00 H new ATOM 0 HA TYR A 28 3.879 3.200 -0.360 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.588 3.144 2.595 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.433 4.108 1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.835 3.582 2.422 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.912 6.327 1.408 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.301 5.452 2.842 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.381 8.200 1.807 1.00 0.00 H new ATOM 0 HH TYR A 28 1.360 8.834 2.420 1.00 0.00 H new ATOM 387 N ARG A 29 6.217 2.102 -0.381 1.00 0.00 N ATOM 388 CA ARG A 29 7.408 1.303 -0.599 1.00 0.00 C ATOM 389 C ARG A 29 8.609 2.226 -0.586 1.00 0.00 C ATOM 390 O ARG A 29 8.732 3.108 -1.436 1.00 0.00 O ATOM 391 CB ARG A 29 7.325 0.546 -1.922 1.00 0.00 C ATOM 392 CG ARG A 29 8.567 -0.263 -2.259 1.00 0.00 C ATOM 393 CD ARG A 29 8.375 -1.055 -3.546 1.00 0.00 C ATOM 394 NE ARG A 29 7.849 -0.225 -4.637 1.00 0.00 N ATOM 395 CZ ARG A 29 8.519 0.771 -5.225 1.00 0.00 C ATOM 396 NH1 ARG A 29 9.779 1.030 -4.885 1.00 0.00 N ATOM 397 NH2 ARG A 29 7.929 1.501 -6.166 1.00 0.00 N ATOM 0 H ARG A 29 6.208 2.986 -0.890 1.00 0.00 H new ATOM 0 HA ARG A 29 7.500 0.560 0.193 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.466 -0.125 -1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.142 1.260 -2.725 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.422 0.405 -2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.794 -0.945 -1.439 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.328 -1.488 -3.849 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.692 -1.884 -3.361 1.00 0.00 H new ATOM 0 HE ARG A 29 6.905 -0.422 -4.970 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.241 0.467 -4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.283 1.792 -5.339 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.967 1.301 -6.438 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.439 2.261 -6.616 1.00 0.00 H new ATOM 411 N ASN A 30 9.467 2.040 0.409 1.00 0.00 N ATOM 412 CA ASN A 30 10.652 2.872 0.584 1.00 0.00 C ATOM 413 C ASN A 30 10.227 4.321 0.830 1.00 0.00 C ATOM 414 O ASN A 30 10.897 5.265 0.420 1.00 0.00 O ATOM 415 CB ASN A 30 11.579 2.777 -0.638 1.00 0.00 C ATOM 416 CG ASN A 30 12.981 3.284 -0.351 1.00 0.00 C ATOM 417 OD1 ASN A 30 13.689 2.735 0.489 1.00 0.00 O ATOM 418 ND2 ASN A 30 13.390 4.336 -1.044 1.00 0.00 N ATOM 0 H ASN A 30 9.362 1.311 1.115 1.00 0.00 H new ATOM 0 HA ASN A 30 11.210 2.511 1.448 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.633 1.740 -0.968 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.151 3.351 -1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.323 4.718 -0.888 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.772 4.764 -1.733 1.00 0.00 H new