USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 Single : A 4 ASN : amide:sc= 0.701 K(o=0.7,f=-6.4!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot -168:sc= 0.0172 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 22.393 26.868 30.841 1.00 0.00 N ATOM 44 CA ASN A 4 23.007 28.186 30.876 1.00 0.00 C ATOM 45 C ASN A 4 23.250 28.614 29.430 1.00 0.00 C ATOM 46 O ASN A 4 24.014 27.984 28.698 1.00 0.00 O ATOM 47 CB ASN A 4 24.312 28.146 31.674 1.00 0.00 C ATOM 48 CG ASN A 4 24.865 29.531 31.886 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.889 29.917 31.342 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.154 30.333 32.626 1.00 0.00 N ATOM 0 HA ASN A 4 22.356 28.906 31.372 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.137 27.670 32.639 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.045 27.536 31.146 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.449 31.300 32.759 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.302 29.994 33.073 1.00 0.00 H new ATOM 57 N LEU A 5 22.582 29.681 29.011 1.00 0.00 N ATOM 58 CA LEU A 5 22.673 30.208 27.647 1.00 0.00 C ATOM 59 C LEU A 5 24.119 30.579 27.305 1.00 0.00 C ATOM 60 O LEU A 5 24.619 30.194 26.249 1.00 0.00 O ATOM 61 CB LEU A 5 21.699 31.395 27.503 1.00 0.00 C ATOM 62 CG LEU A 5 21.772 32.132 26.151 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.466 31.209 24.969 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.761 33.279 26.136 1.00 0.00 C ATOM 0 H LEU A 5 21.954 30.214 29.612 1.00 0.00 H new ATOM 0 HA LEU A 5 22.380 29.444 26.927 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.682 31.031 27.648 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.899 32.110 28.301 1.00 0.00 H new ATOM 0 HG LEU A 5 22.791 32.503 26.044 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.530 31.775 24.040 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.189 30.393 24.948 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.461 30.801 25.077 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.814 33.799 25.179 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.756 32.880 26.277 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.991 33.977 26.941 1.00 0.00 H new ATOM 76 N ARG A 6 24.815 31.244 28.235 1.00 0.00 N ATOM 77 CA ARG A 6 26.221 31.637 28.048 1.00 0.00 C ATOM 78 C ARG A 6 27.142 30.426 27.916 1.00 0.00 C ATOM 79 O ARG A 6 27.901 30.372 26.958 1.00 0.00 O ATOM 80 CB ARG A 6 26.676 32.574 29.178 1.00 0.00 C ATOM 81 CG ARG A 6 26.113 34.000 29.058 1.00 0.00 C ATOM 82 CD ARG A 6 26.978 34.941 28.206 1.00 0.00 C ATOM 83 NE ARG A 6 26.772 34.812 26.748 1.00 0.00 N ATOM 84 CZ ARG A 6 27.178 35.697 25.852 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.930 36.720 26.143 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.834 35.592 24.609 1.00 0.00 N ATOM 0 H ARG A 6 24.424 31.525 29.134 1.00 0.00 H new ATOM 0 HA ARG A 6 26.289 32.183 27.107 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.371 32.151 30.135 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.765 32.621 29.183 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.114 33.950 28.626 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.008 34.424 30.057 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.770 35.970 28.500 1.00 0.00 H new ATOM 0 HD3 ARG A 6 28.028 34.751 28.430 1.00 0.00 H new ATOM 0 HE ARG A 6 26.283 33.983 26.409 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.236 36.871 27.104 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.212 37.370 25.410 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.241 34.819 24.307 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.155 36.283 23.931 1.00 0.00 H new ATOM 100 N ARG A 7 27.055 29.425 28.800 1.00 0.00 N ATOM 101 CA ARG A 7 27.889 28.205 28.715 1.00 0.00 C ATOM 102 C ARG A 7 27.639 27.434 27.417 1.00 0.00 C ATOM 103 O ARG A 7 28.586 26.960 26.794 1.00 0.00 O ATOM 104 CB ARG A 7 27.665 27.304 29.942 1.00 0.00 C ATOM 105 CG ARG A 7 28.824 26.311 30.133 1.00 0.00 C ATOM 106 CD ARG A 7 28.620 25.425 31.371 1.00 0.00 C ATOM 107 NE ARG A 7 27.775 24.256 31.085 1.00 0.00 N ATOM 108 CZ ARG A 7 28.145 23.052 30.689 1.00 0.00 C ATOM 109 NH1 ARG A 7 29.377 22.760 30.375 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 27.252 22.106 30.604 1.00 0.00 N ATOM 0 H ARG A 7 26.412 29.430 29.591 1.00 0.00 H new ATOM 0 HA ARG A 7 28.932 28.522 28.707 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.563 27.922 30.834 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.730 26.755 29.826 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.913 25.682 29.247 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.761 26.860 30.230 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.589 25.089 31.739 1.00 0.00 H new ATOM 0 HD3 ARG A 7 28.164 26.015 32.166 1.00 0.00 H new ATOM 0 HE ARG A 7 26.772 24.393 31.209 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.101 23.476 30.431 1.00 0.00 H new ATOM 0 HH12 ARG A 7 29.616 21.815 30.074 1.00 0.00 H new ATOM 0 HH21 ARG A 7 26.279 22.300 30.842 1.00 0.00 H new ATOM 0 HH22 ARG A 7 27.526 21.172 30.299 1.00 0.00 H new ATOM 124 N CYS A 8 26.380 27.361 26.982 1.00 0.00 N ATOM 125 CA CYS A 8 26.007 26.742 25.714 1.00 0.00 C ATOM 126 C CYS A 8 26.617 27.468 24.500 1.00 0.00 C ATOM 127 O CYS A 8 27.185 26.833 23.613 1.00 0.00 O ATOM 128 CB CYS A 8 24.478 26.683 25.646 1.00 0.00 C ATOM 129 SG CYS A 8 23.829 25.875 24.165 1.00 0.00 S ATOM 0 H CYS A 8 25.587 27.733 27.505 1.00 0.00 H new ATOM 0 HA CYS A 8 26.416 25.732 25.671 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.107 26.156 26.525 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.085 27.698 25.693 1.00 0.00 H new ATOM 134 N GLU A 9 26.574 28.804 24.473 1.00 0.00 N ATOM 135 CA GLU A 9 27.243 29.592 23.430 1.00 0.00 C ATOM 136 C GLU A 9 28.773 29.445 23.479 1.00 0.00 C ATOM 137 O GLU A 9 29.399 29.155 22.458 1.00 0.00 O ATOM 138 CB GLU A 9 26.874 31.080 23.573 1.00 0.00 C ATOM 139 CG GLU A 9 25.450 31.373 23.095 1.00 0.00 C ATOM 140 CD GLU A 9 25.064 32.842 23.291 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.219 33.392 24.404 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.625 33.489 22.302 1.00 0.00 O1- ATOM 0 H GLU A 9 26.080 29.366 25.166 1.00 0.00 H new ATOM 0 HA GLU A 9 26.898 29.208 22.470 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.973 31.378 24.617 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.579 31.684 23.001 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.362 31.114 22.040 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.749 30.739 23.638 1.00 0.00 H new ATOM 149 N LEU A 10 29.381 29.620 24.654 1.00 0.00 N ATOM 150 CA LEU A 10 30.834 29.647 24.864 1.00 0.00 C ATOM 151 C LEU A 10 31.499 28.280 24.633 1.00 0.00 C ATOM 152 O LEU A 10 32.631 28.238 24.145 1.00 0.00 O ATOM 153 CB LEU A 10 31.101 30.176 26.289 1.00 0.00 C ATOM 154 CG LEU A 10 31.140 31.712 26.467 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.530 32.240 26.118 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.122 32.522 25.659 1.00 0.00 C ATOM 0 H LEU A 10 28.857 29.752 25.519 1.00 0.00 H new ATOM 0 HA LEU A 10 31.285 30.309 24.125 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.331 29.777 26.949 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.054 29.770 26.629 1.00 0.00 H new ATOM 0 HG LEU A 10 30.875 31.854 27.515 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.551 33.322 26.245 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.269 31.783 26.776 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.764 31.992 25.083 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.251 33.583 25.871 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.277 32.343 24.595 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.113 32.217 25.935 1.00 0.00 H new ATOM 168 N SER A 11 30.800 27.172 24.907 1.00 0.00 N ATOM 169 CA SER A 11 31.271 25.813 24.588 1.00 0.00 C ATOM 170 C SER A 11 31.249 25.514 23.077 1.00 0.00 C ATOM 171 O SER A 11 32.080 24.750 22.581 1.00 0.00 O ATOM 172 CB SER A 11 30.448 24.784 25.384 1.00 0.00 C ATOM 173 OG SER A 11 30.981 23.482 25.218 1.00 0.00 O ATOM 0 H SER A 11 29.886 27.190 25.359 1.00 0.00 H new ATOM 0 HA SER A 11 32.317 25.741 24.886 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.447 25.050 26.441 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.411 24.803 25.050 1.00 0.00 H new ATOM 0 HG SER A 11 30.446 22.842 25.732 1.00 0.00 H new ATOM 179 N CYS A 12 30.341 26.141 22.315 1.00 0.00 N ATOM 180 CA CYS A 12 30.228 25.976 20.859 1.00 0.00 C ATOM 181 C CYS A 12 30.928 27.077 20.048 1.00 0.00 C ATOM 182 O CYS A 12 31.162 26.900 18.854 1.00 0.00 O ATOM 183 CB CYS A 12 28.764 25.905 20.439 1.00 0.00 C ATOM 184 SG CYS A 12 27.791 24.570 21.179 1.00 0.00 S ATOM 0 H CYS A 12 29.653 26.788 22.700 1.00 0.00 H new ATOM 0 HA CYS A 12 30.740 25.040 20.635 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.289 26.854 20.686 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.722 25.801 19.355 1.00 0.00 H new ATOM 189 N ARG A 13 31.326 28.180 20.685 1.00 0.00 N ATOM 190 CA ARG A 13 32.192 29.223 20.108 1.00 0.00 C ATOM 191 C ARG A 13 33.497 28.618 19.597 1.00 0.00 C ATOM 192 O ARG A 13 33.947 28.973 18.512 1.00 0.00 O ATOM 193 CB ARG A 13 32.424 30.318 21.166 1.00 0.00 C ATOM 194 CG ARG A 13 33.342 31.453 20.677 1.00 0.00 C ATOM 195 CD ARG A 13 33.444 32.597 21.693 1.00 0.00 C ATOM 196 NE ARG A 13 32.160 33.302 21.874 1.00 0.00 N ATOM 197 CZ ARG A 13 31.892 34.212 22.788 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.744 34.604 23.687 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.715 34.747 22.847 1.00 0.00 N ATOM 0 H ARG A 13 31.049 28.383 21.645 1.00 0.00 H new ATOM 0 HA ARG A 13 31.707 29.679 19.245 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.462 30.739 21.460 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.860 29.866 22.057 1.00 0.00 H new ATOM 0 HG2 ARG A 13 34.337 31.054 20.482 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.963 31.842 19.732 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.776 32.200 22.652 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.202 33.307 21.362 1.00 0.00 H new ATOM 0 HE ARG A 13 31.407 33.061 21.229 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.681 34.202 23.711 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.476 35.314 24.369 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.992 34.464 22.185 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.510 35.451 23.556 1.00 0.00 H new ATOM 213 N SER A 14 34.029 27.617 20.309 1.00 0.00 N ATOM 214 CA SER A 14 35.192 26.826 19.877 1.00 0.00 C ATOM 215 C SER A 14 34.919 26.026 18.590 1.00 0.00 C ATOM 216 O SER A 14 35.787 25.900 17.726 1.00 0.00 O ATOM 217 CB SER A 14 35.623 25.878 21.007 1.00 0.00 C ATOM 218 OG SER A 14 35.994 26.648 22.143 1.00 0.00 O ATOM 0 H SER A 14 33.660 27.328 21.215 1.00 0.00 H new ATOM 0 HA SER A 14 35.996 27.527 19.651 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.808 25.201 21.261 1.00 0.00 H new ATOM 0 HB3 SER A 14 36.460 25.261 20.681 1.00 0.00 H new ATOM 0 HG SER A 14 36.269 26.049 22.869 1.00 0.00 H new ATOM 224 N LEU A 15 33.687 25.545 18.416 1.00 0.00 N ATOM 225 CA LEU A 15 33.212 24.829 17.223 1.00 0.00 C ATOM 226 C LEU A 15 32.743 25.768 16.090 1.00 0.00 C ATOM 227 O LEU A 15 32.386 25.298 15.012 1.00 0.00 O ATOM 228 CB LEU A 15 32.089 23.858 17.638 1.00 0.00 C ATOM 229 CG LEU A 15 32.423 22.910 18.802 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.214 22.026 19.107 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.617 22.008 18.495 1.00 0.00 C ATOM 0 H LEU A 15 32.963 25.645 19.127 1.00 0.00 H new ATOM 0 HA LEU A 15 34.056 24.276 16.810 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.211 24.443 17.911 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.815 23.257 16.771 1.00 0.00 H new ATOM 0 HG LEU A 15 32.679 23.534 19.658 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.453 21.355 19.932 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.366 22.652 19.383 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.960 21.439 18.224 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.811 21.358 19.348 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.397 21.399 17.618 1.00 0.00 H new ATOM 0 HD23 LEU A 15 34.496 22.622 18.299 1.00 0.00 H new ATOM 243 N GLY A 16 32.726 27.087 16.312 1.00 0.00 N ATOM 244 CA GLY A 16 32.264 28.078 15.333 1.00 0.00 C ATOM 245 C GLY A 16 30.743 28.077 15.119 1.00 0.00 C ATOM 246 O GLY A 16 30.285 28.167 13.974 1.00 0.00 O ATOM 0 H GLY A 16 33.037 27.502 17.190 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.575 29.070 15.660 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.756 27.889 14.379 1.00 0.00 H new ATOM 250 N LEU A 17 29.971 27.912 16.205 1.00 0.00 N ATOM 251 CA LEU A 17 28.503 27.811 16.201 1.00 0.00 C ATOM 252 C LEU A 17 27.866 28.747 17.245 1.00 0.00 C ATOM 253 O LEU A 17 28.385 28.894 18.356 1.00 0.00 O ATOM 254 CB LEU A 17 28.024 26.369 16.495 1.00 0.00 C ATOM 255 CG LEU A 17 28.890 25.200 16.029 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.373 23.884 16.590 1.00 0.00 C ATOM 257 CD2 LEU A 17 28.948 25.025 14.512 1.00 0.00 C ATOM 0 H LEU A 17 30.366 27.843 17.143 1.00 0.00 H new ATOM 0 HA LEU A 17 28.187 28.105 15.200 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.896 26.276 17.574 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.038 26.250 16.046 1.00 0.00 H new ATOM 0 HG LEU A 17 29.887 25.446 16.395 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.006 23.067 16.244 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.391 23.921 17.679 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.351 23.720 16.249 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.583 24.174 14.268 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.943 24.850 14.127 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.359 25.926 14.057 1.00 0.00 H new ATOM 269 N LEU A 18 26.704 29.322 16.927 1.00 0.00 N ATOM 270 CA LEU A 18 25.846 30.037 17.880 1.00 0.00 C ATOM 271 C LEU A 18 25.118 29.018 18.751 1.00 0.00 C ATOM 272 O LEU A 18 24.487 28.119 18.203 1.00 0.00 O ATOM 273 CB LEU A 18 24.775 30.851 17.133 1.00 0.00 C ATOM 274 CG LEU A 18 25.330 31.976 16.262 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.246 32.480 15.315 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.860 33.148 17.090 1.00 0.00 C ATOM 0 H LEU A 18 26.324 29.304 15.981 1.00 0.00 H new ATOM 0 HA LEU A 18 26.471 30.701 18.478 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.195 30.175 16.505 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.087 31.279 17.862 1.00 0.00 H new ATOM 0 HG LEU A 18 26.166 31.562 15.698 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.648 33.282 14.696 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.912 31.662 14.677 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.403 32.856 15.894 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.243 33.921 16.423 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.053 33.559 17.696 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.662 32.800 17.741 1.00 0.00 H new ATOM 288 N GLY A 19 25.164 29.146 20.077 1.00 0.00 N ATOM 289 CA GLY A 19 24.380 28.301 20.984 1.00 0.00 C ATOM 290 C GLY A 19 23.095 28.931 21.530 1.00 0.00 C ATOM 291 O GLY A 19 22.971 30.144 21.683 1.00 0.00 O ATOM 0 H GLY A 19 25.744 29.836 20.554 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.119 27.382 20.460 1.00 0.00 H new ATOM 0 HA3 GLY A 19 25.012 28.019 21.826 1.00 0.00 H new ATOM 295 N ALA A 20 22.140 28.069 21.855 1.00 0.00 N ATOM 296 CA ALA A 20 20.921 28.347 22.608 1.00 0.00 C ATOM 297 C ALA A 20 20.641 27.174 23.560 1.00 0.00 C ATOM 298 O ALA A 20 20.658 26.011 23.156 1.00 0.00 O ATOM 299 CB ALA A 20 19.747 28.595 21.654 1.00 0.00 C ATOM 0 H ALA A 20 22.200 27.088 21.581 1.00 0.00 H new ATOM 0 HA ALA A 20 21.050 29.253 23.201 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.846 28.801 22.232 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.971 29.449 21.015 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.588 27.712 21.036 1.00 0.00 H new ATOM 305 N CYS A 21 20.380 27.474 24.831 1.00 0.00 N ATOM 306 CA CYS A 21 19.956 26.474 25.812 1.00 0.00 C ATOM 307 C CYS A 21 18.440 26.560 26.032 1.00 0.00 C ATOM 308 O CYS A 21 17.907 27.660 26.209 1.00 0.00 O ATOM 309 CB CYS A 21 20.785 26.609 27.095 1.00 0.00 C ATOM 310 SG CYS A 21 20.998 25.047 27.981 1.00 0.00 S ATOM 0 H CYS A 21 20.456 28.418 25.211 1.00 0.00 H new ATOM 0 HA CYS A 21 20.148 25.469 25.436 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.766 27.012 26.844 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.303 27.330 27.756 1.00 0.00 H new ATOM 0 HG CYS A 21 21.478 25.282 29.166 1.00 0.00 H new ATOM 315 N ILE A 22 17.754 25.415 26.006 1.00 0.00 N ATOM 316 CA ILE A 22 16.292 25.289 26.008 1.00 0.00 C ATOM 317 C ILE A 22 15.849 24.473 27.231 1.00 0.00 C ATOM 318 O ILE A 22 15.786 23.236 27.183 1.00 0.00 O ATOM 319 CB ILE A 22 15.805 24.682 24.667 1.00 0.00 C ATOM 320 CG1 ILE A 22 16.340 25.423 23.415 1.00 0.00 C ATOM 321 CG2 ILE A 22 14.266 24.615 24.625 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.925 26.896 23.278 1.00 0.00 C ATOM 0 H ILE A 22 18.222 24.509 25.982 1.00 0.00 H new ATOM 0 HA ILE A 22 15.829 26.273 26.090 1.00 0.00 H new ATOM 0 HB ILE A 22 16.219 23.674 24.630 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.429 25.372 23.424 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.003 24.887 22.528 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.946 24.186 23.675 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.906 23.992 25.444 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.855 25.620 24.726 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.356 27.312 22.367 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.838 26.965 23.230 1.00 0.00 H new ATOM 0 HD13 ILE A 22 16.286 27.457 24.140 1.00 0.00 H new ATOM 334 N GLY A 23 15.585 25.172 28.341 1.00 0.00 N ATOM 335 CA GLY A 23 15.113 24.628 29.625 1.00 0.00 C ATOM 336 C GLY A 23 16.146 23.800 30.405 1.00 0.00 C ATOM 337 O GLY A 23 16.500 24.128 31.535 1.00 0.00 O ATOM 0 H GLY A 23 15.700 26.185 28.372 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.786 25.456 30.254 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.238 24.005 29.438 1.00 0.00 H new ATOM 341 N GLU A 24 16.670 22.745 29.783 1.00 0.00 N ATOM 342 CA GLU A 24 17.626 21.796 30.375 1.00 0.00 C ATOM 343 C GLU A 24 18.712 21.307 29.399 1.00 0.00 C ATOM 344 O GLU A 24 19.724 20.773 29.854 1.00 0.00 O ATOM 345 CB GLU A 24 16.841 20.600 30.935 1.00 0.00 C ATOM 346 CG GLU A 24 16.166 19.759 29.840 1.00 0.00 C ATOM 347 CD GLU A 24 15.250 18.699 30.452 1.00 0.00 C ATOM 348 OE1 GLU A 24 15.734 17.857 31.245 1.00 0.00 O ATOM 349 OE2 GLU A 24 14.033 18.703 30.130 1.00 0.00 O1- ATOM 0 H GLU A 24 16.435 22.515 28.817 1.00 0.00 H new ATOM 0 HA GLU A 24 18.161 22.326 31.164 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.517 19.965 31.508 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.081 20.963 31.627 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.588 20.408 29.182 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.926 19.277 29.226 1.00 0.00 H new ATOM 356 N GLU A 25 18.534 21.496 28.085 1.00 0.00 N ATOM 357 CA GLU A 25 19.391 20.962 27.015 1.00 0.00 C ATOM 358 C GLU A 25 19.998 22.090 26.163 1.00 0.00 C ATOM 359 O GLU A 25 19.299 23.035 25.795 1.00 0.00 O ATOM 360 CB GLU A 25 18.556 19.988 26.157 1.00 0.00 C ATOM 361 CG GLU A 25 19.174 19.526 24.822 1.00 0.00 C ATOM 362 CD GLU A 25 20.384 18.592 24.959 1.00 0.00 C ATOM 363 OE1 GLU A 25 20.509 17.658 24.129 1.00 0.00 O ATOM 364 OE2 GLU A 25 21.206 18.755 25.889 1.00 0.00 O1- ATOM 0 H GLU A 25 17.757 22.048 27.722 1.00 0.00 H new ATOM 0 HA GLU A 25 20.231 20.426 27.456 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.345 19.103 26.757 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.598 20.462 25.941 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.406 19.018 24.239 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.475 20.406 24.254 1.00 0.00 H new ATOM 371 N CYS A 26 21.277 21.970 25.805 1.00 0.00 N ATOM 372 CA CYS A 26 21.972 22.909 24.915 1.00 0.00 C ATOM 373 C CYS A 26 21.995 22.425 23.454 1.00 0.00 C ATOM 374 O CYS A 26 22.277 21.251 23.183 1.00 0.00 O ATOM 375 CB CYS A 26 23.384 23.154 25.462 1.00 0.00 C ATOM 376 SG CYS A 26 24.538 23.976 24.327 1.00 0.00 S ATOM 0 H CYS A 26 21.871 21.207 26.129 1.00 0.00 H new ATOM 0 HA CYS A 26 21.424 23.851 24.899 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.303 23.756 26.367 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.812 22.195 25.754 1.00 0.00 H new ATOM 381 N LYS A 27 21.789 23.353 22.510 1.00 0.00 N ATOM 382 CA LYS A 27 21.911 23.150 21.058 1.00 0.00 C ATOM 383 C LYS A 27 22.604 24.337 20.384 1.00 0.00 C ATOM 384 O LYS A 27 22.290 25.491 20.677 1.00 0.00 O ATOM 385 CB LYS A 27 20.527 22.867 20.441 1.00 0.00 C ATOM 386 CG LYS A 27 19.502 23.996 20.683 1.00 0.00 C ATOM 387 CD LYS A 27 18.125 23.679 20.100 1.00 0.00 C ATOM 388 CE LYS A 27 18.116 23.728 18.564 1.00 0.00 C ATOM 389 NZ LYS A 27 16.854 23.190 18.007 1.00 0.00 N1+ ATOM 0 H LYS A 27 21.521 24.308 22.747 1.00 0.00 H new ATOM 0 HA LYS A 27 22.542 22.278 20.883 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.641 22.714 19.368 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.136 21.938 20.855 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.407 24.171 21.755 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.875 24.920 20.241 1.00 0.00 H new ATOM 0 HD2 LYS A 27 17.812 22.689 20.431 1.00 0.00 H new ATOM 0 HD3 LYS A 27 17.396 24.390 20.488 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.251 24.757 18.232 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.958 23.155 18.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.884 23.239 16.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.738 22.200 18.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.052 23.753 18.357 1.00 0.00 H new ATOM 403 N CYS A 28 23.508 24.079 19.442 1.00 0.00 N ATOM 404 CA CYS A 28 24.210 25.126 18.698 1.00 0.00 C ATOM 405 C CYS A 28 24.215 24.876 17.175 1.00 0.00 C ATOM 406 O CYS A 28 24.032 23.743 16.721 1.00 0.00 O ATOM 407 CB CYS A 28 25.585 25.378 19.335 1.00 0.00 C ATOM 408 SG CYS A 28 26.633 23.943 19.631 1.00 0.00 S ATOM 0 H CYS A 28 23.777 23.133 19.171 1.00 0.00 H new ATOM 0 HA CYS A 28 23.660 26.063 18.782 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.132 26.069 18.694 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.428 25.883 20.288 1.00 0.00 H new ATOM 413 N VAL A 29 24.352 25.945 16.379 1.00 0.00 N ATOM 414 CA VAL A 29 24.161 25.976 14.909 1.00 0.00 C ATOM 415 C VAL A 29 25.219 26.842 14.190 1.00 0.00 C ATOM 416 O VAL A 29 25.647 27.849 14.759 1.00 0.00 O ATOM 417 CB VAL A 29 22.732 26.431 14.533 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.664 25.486 15.101 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.406 27.860 14.986 1.00 0.00 C ATOM 0 H VAL A 29 24.611 26.858 16.753 1.00 0.00 H new ATOM 0 HA VAL A 29 24.297 24.952 14.562 1.00 0.00 H new ATOM 0 HB VAL A 29 22.713 26.405 13.443 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.674 25.841 14.814 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.818 24.482 14.705 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.740 25.462 16.188 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.388 28.113 14.689 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.495 27.927 16.070 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.103 28.557 14.521 1.00 0.00 H new ATOM 429 N PRO A 30 25.668 26.505 12.960 1.00 0.00 N ATOM 430 CA PRO A 30 26.826 27.153 12.327 1.00 0.00 C ATOM 431 C PRO A 30 26.716 28.674 12.101 1.00 0.00 C ATOM 432 O PRO A 30 25.669 29.155 11.655 1.00 0.00 O ATOM 433 CB PRO A 30 27.057 26.405 11.006 1.00 0.00 C ATOM 434 CG PRO A 30 26.444 25.031 11.253 1.00 0.00 C ATOM 435 CD PRO A 30 25.260 25.351 12.161 1.00 0.00 C ATOM 0 HA PRO A 30 27.670 27.083 13.013 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.577 26.913 10.170 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.118 26.332 10.768 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.126 24.557 10.325 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.150 24.353 11.732 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.369 25.577 11.576 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.016 24.501 12.798 1.00 0.00 H new ATOM 443 N TYR A 31 27.833 29.378 12.342 1.00 0.00 N ATOM 444 CA TYR A 31 28.063 30.815 12.119 1.00 0.00 C ATOM 445 C TYR A 31 27.740 31.320 10.710 1.00 0.00 C ATOM 446 O TYR A 31 27.480 32.535 10.590 1.00 0.00 O ATOM 447 CB TYR A 31 29.540 31.130 12.452 1.00 0.00 C ATOM 448 CG TYR A 31 29.967 31.248 13.910 1.00 0.00 C ATOM 449 CD1 TYR A 31 29.041 31.205 14.972 1.00 0.00 C ATOM 450 CD2 TYR A 31 31.327 31.479 14.184 1.00 0.00 C ATOM 451 CE1 TYR A 31 29.472 31.427 16.294 1.00 0.00 C ATOM 452 CE2 TYR A 31 31.763 31.696 15.504 1.00 0.00 C ATOM 453 CZ TYR A 31 30.830 31.676 16.560 1.00 0.00 C ATOM 454 OH TYR A 31 31.231 31.927 17.828 1.00 0.00 O ATOM 455 OXT TYR A 31 27.797 30.548 9.714 1.00 0.00 O1- ATOM 0 H TYR A 31 28.661 28.924 12.727 1.00 0.00 H new ATOM 0 HA TYR A 31 27.367 31.339 12.774 1.00 0.00 H new ATOM 0 HB2 TYR A 31 30.152 30.353 11.993 1.00 0.00 H new ATOM 0 HB3 TYR A 31 29.794 32.069 11.959 1.00 0.00 H new ATOM 0 HD1 TYR A 31 27.999 31.001 14.771 1.00 0.00 H new ATOM 0 HD2 TYR A 31 32.042 31.490 13.375 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.759 31.406 17.105 1.00 0.00 H new ATOM 0 HE2 TYR A 31 32.808 31.877 15.707 1.00 0.00 H new ATOM 0 HH TYR A 31 30.642 31.458 18.456 1.00 0.00 H new