USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 223 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= 0.0779 K(o=0.078,f=-3.9!) USER MOD Single : A 11 SER OG : rot -39:sc= 1.31 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0183 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 12.406 22.414 20.966 1.00 0.00 N ATOM 34 CA CYS A 3 13.088 23.019 19.816 1.00 0.00 C ATOM 35 C CYS A 3 12.924 22.183 18.529 1.00 0.00 C ATOM 36 O CYS A 3 12.596 20.998 18.601 1.00 0.00 O ATOM 37 CB CYS A 3 14.535 23.354 20.225 1.00 0.00 C ATOM 38 SG CYS A 3 15.558 24.078 18.921 1.00 0.00 S ATOM 0 HA CYS A 3 12.616 23.962 19.540 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.506 24.045 21.068 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.016 22.442 20.577 1.00 0.00 H new ATOM 43 N ASN A 4 13.196 22.757 17.346 1.00 0.00 N ATOM 44 CA ASN A 4 13.373 22.038 16.070 1.00 0.00 C ATOM 45 C ASN A 4 14.677 21.208 16.024 1.00 0.00 C ATOM 46 O ASN A 4 15.411 21.200 15.035 1.00 0.00 O ATOM 47 CB ASN A 4 13.238 22.989 14.860 1.00 0.00 C ATOM 48 CG ASN A 4 14.263 24.110 14.776 1.00 0.00 C ATOM 49 OD1 ASN A 4 14.737 24.641 15.771 1.00 0.00 O ATOM 50 ND2 ASN A 4 14.621 24.535 13.586 1.00 0.00 N ATOM 0 H ASN A 4 13.303 23.766 17.246 1.00 0.00 H new ATOM 0 HA ASN A 4 12.560 21.314 16.004 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.302 22.396 13.948 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.243 23.434 14.882 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.289 25.301 13.498 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.232 24.099 12.750 1.00 0.00 H new ATOM 57 N LEU A 5 14.971 20.506 17.115 1.00 0.00 N ATOM 58 CA LEU A 5 16.114 19.638 17.360 1.00 0.00 C ATOM 59 C LEU A 5 16.324 18.623 16.224 1.00 0.00 C ATOM 60 O LEU A 5 17.460 18.465 15.774 1.00 0.00 O ATOM 61 CB LEU A 5 15.878 18.957 18.726 1.00 0.00 C ATOM 62 CG LEU A 5 15.695 19.951 19.900 1.00 0.00 C ATOM 63 CD1 LEU A 5 15.319 19.193 21.169 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.997 20.713 20.172 1.00 0.00 C ATOM 0 H LEU A 5 14.354 20.535 17.927 1.00 0.00 H new ATOM 0 HA LEU A 5 17.036 20.219 17.386 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.993 18.324 18.657 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.722 18.303 18.945 1.00 0.00 H new ATOM 0 HG LEU A 5 14.907 20.652 19.625 1.00 0.00 H new ATOM 0 HD11 LEU A 5 15.192 19.899 21.990 1.00 0.00 H new ATOM 0 HD12 LEU A 5 14.386 18.653 21.007 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.110 18.485 21.418 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.847 21.406 21.000 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.786 20.006 20.429 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.286 21.270 19.281 1.00 0.00 H new ATOM 76 N ARG A 6 15.238 18.068 15.658 1.00 0.00 N ATOM 77 CA ARG A 6 15.261 17.161 14.487 1.00 0.00 C ATOM 78 C ARG A 6 15.836 17.782 13.198 1.00 0.00 C ATOM 79 O ARG A 6 16.060 17.052 12.231 1.00 0.00 O ATOM 80 CB ARG A 6 13.847 16.600 14.214 1.00 0.00 C ATOM 81 CG ARG A 6 13.177 15.830 15.367 1.00 0.00 C ATOM 82 CD ARG A 6 13.962 14.627 15.894 1.00 0.00 C ATOM 83 NE ARG A 6 13.195 13.946 16.956 1.00 0.00 N ATOM 84 CZ ARG A 6 13.659 13.273 17.993 1.00 0.00 C ATOM 85 NH1 ARG A 6 14.912 13.259 18.343 1.00 0.00 N ATOM 86 NH2 ARG A 6 12.819 12.593 18.718 1.00 0.00 N ATOM 0 H ARG A 6 14.295 18.239 16.007 1.00 0.00 H new ATOM 0 HA ARG A 6 15.947 16.359 14.760 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.198 17.431 13.937 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.904 15.938 13.350 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.006 16.521 16.192 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.199 15.486 15.032 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.167 13.932 15.080 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.926 14.954 16.284 1.00 0.00 H new ATOM 0 HE ARG A 6 12.179 14.002 16.879 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.598 13.788 17.805 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.209 12.719 19.156 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.827 12.588 18.480 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.152 12.065 19.524 1.00 0.00 H new ATOM 100 N ARG A 7 16.076 19.103 13.144 1.00 0.00 N ATOM 101 CA ARG A 7 16.855 19.780 12.081 1.00 0.00 C ATOM 102 C ARG A 7 18.051 20.569 12.618 1.00 0.00 C ATOM 103 O ARG A 7 19.092 20.607 11.960 1.00 0.00 O ATOM 104 CB ARG A 7 15.936 20.679 11.231 1.00 0.00 C ATOM 105 CG ARG A 7 14.789 19.931 10.527 1.00 0.00 C ATOM 106 CD ARG A 7 15.273 18.922 9.475 1.00 0.00 C ATOM 107 NE ARG A 7 14.146 18.134 8.945 1.00 0.00 N ATOM 108 CZ ARG A 7 13.832 16.884 9.226 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.506 16.132 10.047 1.00 0.00 N ATOM 110 NH2 ARG A 7 12.789 16.371 8.657 1.00 0.00 N ATOM 0 H ARG A 7 15.728 19.749 13.852 1.00 0.00 H new ATOM 0 HA ARG A 7 17.271 18.995 11.449 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.511 21.452 11.871 1.00 0.00 H new ATOM 0 HB3 ARG A 7 16.539 21.186 10.478 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.194 19.407 11.275 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.132 20.657 10.048 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.768 19.450 8.660 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.012 18.255 9.918 1.00 0.00 H new ATOM 0 HE ARG A 7 13.536 18.612 8.282 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.332 16.503 10.517 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.208 15.172 10.220 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.234 16.931 8.010 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.522 15.407 8.855 1.00 0.00 H new ATOM 124 N CYS A 8 17.926 21.134 13.817 1.00 0.00 N ATOM 125 CA CYS A 8 18.946 21.931 14.499 1.00 0.00 C ATOM 126 C CYS A 8 20.183 21.091 14.871 1.00 0.00 C ATOM 127 O CYS A 8 21.296 21.447 14.482 1.00 0.00 O ATOM 128 CB CYS A 8 18.296 22.594 15.725 1.00 0.00 C ATOM 129 SG CYS A 8 19.318 23.792 16.626 1.00 0.00 S ATOM 0 H CYS A 8 17.071 21.045 14.366 1.00 0.00 H new ATOM 0 HA CYS A 8 19.318 22.704 13.827 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.385 23.097 15.400 1.00 0.00 H new ATOM 0 HB3 CYS A 8 17.996 21.809 16.420 1.00 0.00 H new ATOM 134 N GLU A 9 20.011 19.927 15.515 1.00 0.00 N ATOM 135 CA GLU A 9 21.139 19.051 15.879 1.00 0.00 C ATOM 136 C GLU A 9 21.871 18.519 14.635 1.00 0.00 C ATOM 137 O GLU A 9 23.101 18.479 14.617 1.00 0.00 O ATOM 138 CB GLU A 9 20.683 17.882 16.775 1.00 0.00 C ATOM 139 CG GLU A 9 20.108 18.335 18.129 1.00 0.00 C ATOM 140 CD GLU A 9 19.956 17.152 19.096 1.00 0.00 C ATOM 141 OE1 GLU A 9 18.961 16.394 18.993 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.857 16.957 19.952 1.00 0.00 O ATOM 0 H GLU A 9 19.099 19.568 15.796 1.00 0.00 H new ATOM 0 HA GLU A 9 21.840 19.662 16.448 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.928 17.301 16.245 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.530 17.219 16.952 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.762 19.087 18.571 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.138 18.808 17.974 1.00 0.00 H new ATOM 149 N LEU A 10 21.135 18.232 13.553 1.00 0.00 N ATOM 150 CA LEU A 10 21.688 17.755 12.274 1.00 0.00 C ATOM 151 C LEU A 10 22.541 18.815 11.550 1.00 0.00 C ATOM 152 O LEU A 10 23.236 18.501 10.586 1.00 0.00 O ATOM 153 CB LEU A 10 20.546 17.293 11.343 1.00 0.00 C ATOM 154 CG LEU A 10 19.562 16.250 11.905 1.00 0.00 C ATOM 155 CD1 LEU A 10 18.615 15.800 10.792 1.00 0.00 C ATOM 156 CD2 LEU A 10 20.268 15.014 12.458 1.00 0.00 C ATOM 0 H LEU A 10 20.119 18.326 13.540 1.00 0.00 H new ATOM 0 HA LEU A 10 22.346 16.920 12.513 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.974 18.172 11.047 1.00 0.00 H new ATOM 0 HB3 LEU A 10 20.993 16.883 10.437 1.00 0.00 H new ATOM 0 HG LEU A 10 19.022 16.727 12.723 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.916 15.061 11.185 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.061 16.660 10.416 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.192 15.357 9.980 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.527 14.312 12.841 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.843 14.537 11.664 1.00 0.00 H new ATOM 0 HD23 LEU A 10 20.939 15.309 13.265 1.00 0.00 H new ATOM 168 N SER A 11 22.481 20.071 12.001 1.00 0.00 N ATOM 169 CA SER A 11 23.263 21.192 11.470 1.00 0.00 C ATOM 170 C SER A 11 24.536 21.495 12.263 1.00 0.00 C ATOM 171 O SER A 11 25.351 22.313 11.841 1.00 0.00 O ATOM 172 CB SER A 11 22.347 22.405 11.348 1.00 0.00 C ATOM 173 OG SER A 11 22.119 23.120 12.554 1.00 0.00 O ATOM 0 H SER A 11 21.868 20.345 12.769 1.00 0.00 H new ATOM 0 HA SER A 11 23.635 20.910 10.485 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.774 23.089 10.615 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.386 22.075 10.954 1.00 0.00 H new ATOM 0 HG SER A 11 22.022 22.487 13.296 1.00 0.00 H new ATOM 179 N CYS A 12 24.695 20.834 13.408 1.00 0.00 N ATOM 180 CA CYS A 12 25.721 21.137 14.411 1.00 0.00 C ATOM 181 C CYS A 12 26.580 19.923 14.811 1.00 0.00 C ATOM 182 O CYS A 12 27.800 20.065 14.946 1.00 0.00 O ATOM 183 CB CYS A 12 25.019 21.799 15.607 1.00 0.00 C ATOM 184 SG CYS A 12 24.246 23.368 15.136 1.00 0.00 S ATOM 0 H CYS A 12 24.098 20.051 13.674 1.00 0.00 H new ATOM 0 HA CYS A 12 26.450 21.824 13.980 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.262 21.124 16.005 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.742 21.973 16.404 1.00 0.00 H new ATOM 189 N ARG A 13 26.005 18.715 14.931 1.00 0.00 N ATOM 190 CA ARG A 13 26.763 17.509 15.326 1.00 0.00 C ATOM 191 C ARG A 13 27.908 17.188 14.353 1.00 0.00 C ATOM 192 O ARG A 13 28.940 16.683 14.793 1.00 0.00 O ATOM 193 CB ARG A 13 25.800 16.316 15.481 1.00 0.00 C ATOM 194 CG ARG A 13 24.899 16.431 16.725 1.00 0.00 C ATOM 195 CD ARG A 13 24.176 15.121 17.085 1.00 0.00 C ATOM 196 NE ARG A 13 23.391 14.558 15.967 1.00 0.00 N ATOM 197 CZ ARG A 13 22.274 13.856 16.026 1.00 0.00 C ATOM 198 NH1 ARG A 13 21.599 13.653 17.124 1.00 0.00 N ATOM 199 NH2 ARG A 13 21.805 13.338 14.935 1.00 0.00 N ATOM 0 H ARG A 13 25.014 18.544 14.760 1.00 0.00 H new ATOM 0 HA ARG A 13 27.235 17.710 16.288 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.175 16.242 14.591 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.378 15.394 15.541 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.505 16.747 17.574 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.157 17.211 16.555 1.00 0.00 H new ATOM 0 HD2 ARG A 13 24.912 14.385 17.409 1.00 0.00 H new ATOM 0 HD3 ARG A 13 23.512 15.301 17.931 1.00 0.00 H new ATOM 0 HE ARG A 13 23.758 14.734 15.032 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.928 14.047 18.005 1.00 0.00 H new ATOM 0 HH12 ARG A 13 20.742 13.100 17.101 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.297 13.476 14.052 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.944 12.792 14.959 1.00 0.00 H new ATOM 213 N SER A 14 27.780 17.577 13.079 1.00 0.00 N ATOM 214 CA SER A 14 28.788 17.460 12.009 1.00 0.00 C ATOM 215 C SER A 14 30.164 18.068 12.326 1.00 0.00 C ATOM 216 O SER A 14 31.184 17.562 11.841 1.00 0.00 O ATOM 217 CB SER A 14 28.228 18.125 10.738 1.00 0.00 C ATOM 218 OG SER A 14 27.791 19.456 10.982 1.00 0.00 O ATOM 0 H SER A 14 26.919 18.009 12.743 1.00 0.00 H new ATOM 0 HA SER A 14 28.967 16.392 11.884 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.995 18.131 9.964 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.395 17.534 10.356 1.00 0.00 H new ATOM 0 HG SER A 14 27.444 19.844 10.151 1.00 0.00 H new ATOM 224 N LEU A 15 30.224 19.113 13.164 1.00 0.00 N ATOM 225 CA LEU A 15 31.450 19.839 13.540 1.00 0.00 C ATOM 226 C LEU A 15 31.813 19.708 15.032 1.00 0.00 C ATOM 227 O LEU A 15 32.671 20.442 15.527 1.00 0.00 O ATOM 228 CB LEU A 15 31.309 21.323 13.153 1.00 0.00 C ATOM 229 CG LEU A 15 31.109 21.630 11.667 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.078 23.143 11.457 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.214 21.052 10.782 1.00 0.00 C ATOM 0 H LEU A 15 29.391 19.491 13.616 1.00 0.00 H new ATOM 0 HA LEU A 15 32.270 19.379 12.989 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.465 21.739 13.703 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.201 21.849 13.492 1.00 0.00 H new ATOM 0 HG LEU A 15 30.167 21.164 11.379 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.936 23.361 10.398 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.256 23.573 12.030 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.020 23.576 11.793 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.015 21.304 9.740 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.175 21.471 11.079 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.241 19.968 10.895 1.00 0.00 H new ATOM 243 N GLY A 16 31.139 18.830 15.776 1.00 0.00 N ATOM 244 CA GLY A 16 31.312 18.742 17.227 1.00 0.00 C ATOM 245 C GLY A 16 30.792 19.981 17.972 1.00 0.00 C ATOM 246 O GLY A 16 31.423 20.430 18.933 1.00 0.00 O ATOM 0 H GLY A 16 30.465 18.166 15.395 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.791 17.858 17.596 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.370 18.607 17.453 1.00 0.00 H new ATOM 250 N LEU A 17 29.673 20.552 17.506 1.00 0.00 N ATOM 251 CA LEU A 17 28.860 21.518 18.255 1.00 0.00 C ATOM 252 C LEU A 17 27.546 20.848 18.687 1.00 0.00 C ATOM 253 O LEU A 17 26.951 20.093 17.918 1.00 0.00 O ATOM 254 CB LEU A 17 28.592 22.849 17.506 1.00 0.00 C ATOM 255 CG LEU A 17 29.147 23.055 16.083 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.459 24.259 15.438 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.648 23.326 16.073 1.00 0.00 C ATOM 0 H LEU A 17 29.300 20.351 16.578 1.00 0.00 H new ATOM 0 HA LEU A 17 29.442 21.807 19.130 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.511 22.981 17.455 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.983 23.655 18.127 1.00 0.00 H new ATOM 0 HG LEU A 17 28.954 22.133 15.534 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.851 24.406 14.431 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.385 24.080 15.387 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.650 25.150 16.035 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.986 23.463 15.046 1.00 0.00 H new ATOM 0 HD22 LEU A 17 30.859 24.228 16.648 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.173 22.481 16.518 1.00 0.00 H new ATOM 269 N LEU A 18 27.060 21.164 19.890 1.00 0.00 N ATOM 270 CA LEU A 18 25.766 20.686 20.386 1.00 0.00 C ATOM 271 C LEU A 18 24.664 21.699 20.104 1.00 0.00 C ATOM 272 O LEU A 18 24.877 22.912 20.193 1.00 0.00 O ATOM 273 CB LEU A 18 25.832 20.362 21.885 1.00 0.00 C ATOM 274 CG LEU A 18 26.659 19.113 22.223 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.757 18.986 23.744 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.054 17.813 21.689 1.00 0.00 C ATOM 0 H LEU A 18 27.556 21.762 20.551 1.00 0.00 H new ATOM 0 HA LEU A 18 25.528 19.766 19.852 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.255 21.217 22.412 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.818 20.225 22.261 1.00 0.00 H new ATOM 0 HG LEU A 18 27.631 19.246 21.748 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.342 18.102 23.998 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.242 19.872 24.153 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.757 18.893 24.167 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.692 16.974 21.966 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.062 17.671 22.117 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.977 17.867 20.603 1.00 0.00 H new ATOM 288 N GLY A 19 23.474 21.183 19.804 1.00 0.00 N ATOM 289 CA GLY A 19 22.269 21.972 19.561 1.00 0.00 C ATOM 290 C GLY A 19 21.590 22.365 20.875 1.00 0.00 C ATOM 291 O GLY A 19 20.926 21.542 21.499 1.00 0.00 O ATOM 0 H GLY A 19 23.317 20.178 19.721 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.526 22.870 18.999 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.574 21.399 18.947 1.00 0.00 H new ATOM 295 N LYS A 20 21.772 23.620 21.297 1.00 0.00 N ATOM 296 CA LYS A 20 21.282 24.185 22.570 1.00 0.00 C ATOM 297 C LYS A 20 20.483 25.466 22.275 1.00 0.00 C ATOM 298 O LYS A 20 21.034 26.567 22.235 1.00 0.00 O ATOM 299 CB LYS A 20 22.490 24.429 23.495 1.00 0.00 C ATOM 300 CG LYS A 20 23.173 23.127 23.952 1.00 0.00 C ATOM 301 CD LYS A 20 24.470 23.416 24.717 1.00 0.00 C ATOM 302 CE LYS A 20 25.012 22.124 25.350 1.00 0.00 C ATOM 303 NZ LYS A 20 26.326 22.345 25.995 1.00 0.00 N ATOM 0 H LYS A 20 22.286 24.304 20.741 1.00 0.00 H new ATOM 0 HA LYS A 20 20.608 23.498 23.082 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.218 25.051 22.975 1.00 0.00 H new ATOM 0 HB3 LYS A 20 22.162 24.987 24.372 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.492 22.561 24.587 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.391 22.505 23.084 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.213 23.838 24.041 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.286 24.160 25.492 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.301 21.753 26.088 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.106 21.354 24.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.662 21.454 26.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.010 22.675 25.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.230 23.062 26.742 1.00 0.00 H new ATOM 317 N CYS A 21 19.193 25.314 22.006 1.00 0.00 N ATOM 318 CA CYS A 21 18.336 26.388 21.478 1.00 0.00 C ATOM 319 C CYS A 21 18.002 27.455 22.534 1.00 0.00 C ATOM 320 O CYS A 21 18.159 27.235 23.735 1.00 0.00 O ATOM 321 CB CYS A 21 17.062 25.762 20.900 1.00 0.00 C ATOM 322 SG CYS A 21 17.367 24.378 19.779 1.00 0.00 S ATOM 0 H CYS A 21 18.698 24.433 22.147 1.00 0.00 H new ATOM 0 HA CYS A 21 18.884 26.910 20.693 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.433 25.419 21.721 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.501 26.530 20.368 1.00 0.00 H new ATOM 327 N ILE A 22 17.518 28.619 22.099 1.00 0.00 N ATOM 328 CA ILE A 22 17.346 29.802 22.979 1.00 0.00 C ATOM 329 C ILE A 22 15.893 30.297 23.108 1.00 0.00 C ATOM 330 O ILE A 22 15.651 31.463 23.418 1.00 0.00 O ATOM 331 CB ILE A 22 18.336 30.918 22.599 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.109 31.437 21.166 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.786 30.453 22.824 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.723 32.820 21.007 1.00 0.00 C ATOM 0 H ILE A 22 17.232 28.780 21.133 1.00 0.00 H new ATOM 0 HA ILE A 22 17.592 29.469 23.987 1.00 0.00 H new ATOM 0 HB ILE A 22 18.150 31.766 23.258 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.553 30.749 20.447 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.041 31.478 20.951 1.00 0.00 H new ATOM 0 HG21 ILE A 22 20.472 31.255 22.550 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.927 30.197 23.874 1.00 0.00 H new ATOM 0 HG23 ILE A 22 19.987 29.577 22.207 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.557 33.177 19.991 1.00 0.00 H new ATOM 0 HD12 ILE A 22 18.259 33.508 21.714 1.00 0.00 H new ATOM 0 HD13 ILE A 22 19.794 32.767 21.202 1.00 0.00 H new ATOM 346 N GLY A 23 14.899 29.442 22.850 1.00 0.00 N ATOM 347 CA GLY A 23 13.470 29.737 23.022 1.00 0.00 C ATOM 348 C GLY A 23 12.851 30.546 21.884 1.00 0.00 C ATOM 349 O GLY A 23 11.645 30.438 21.664 1.00 0.00 O ATOM 0 H GLY A 23 15.070 28.497 22.505 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.927 28.797 23.121 1.00 0.00 H new ATOM 0 HA3 GLY A 23 13.334 30.283 23.955 1.00 0.00 H new ATOM 353 N GLU A 24 13.661 31.299 21.134 1.00 0.00 N ATOM 354 CA GLU A 24 13.239 32.027 19.919 1.00 0.00 C ATOM 355 C GLU A 24 13.975 31.594 18.628 1.00 0.00 C ATOM 356 O GLU A 24 13.531 31.963 17.542 1.00 0.00 O ATOM 357 CB GLU A 24 13.352 33.544 20.172 1.00 0.00 C ATOM 358 CG GLU A 24 14.779 34.088 20.310 1.00 0.00 C ATOM 359 CD GLU A 24 14.794 35.545 20.790 1.00 0.00 C ATOM 360 OE1 GLU A 24 14.345 36.460 20.052 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.254 35.783 21.934 1.00 0.00 O ATOM 0 H GLU A 24 14.649 31.426 21.353 1.00 0.00 H new ATOM 0 HA GLU A 24 12.199 31.763 19.729 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.860 34.068 19.353 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.801 33.785 21.081 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.337 33.469 21.013 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.289 34.017 19.349 1.00 0.00 H new ATOM 368 N GLU A 25 15.072 30.830 18.740 1.00 0.00 N ATOM 369 CA GLU A 25 15.962 30.387 17.651 1.00 0.00 C ATOM 370 C GLU A 25 16.674 29.062 17.973 1.00 0.00 C ATOM 371 O GLU A 25 16.982 28.782 19.139 1.00 0.00 O ATOM 372 CB GLU A 25 17.070 31.427 17.397 1.00 0.00 C ATOM 373 CG GLU A 25 16.659 32.634 16.549 1.00 0.00 C ATOM 374 CD GLU A 25 16.420 32.294 15.080 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.378 31.885 14.376 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.261 32.435 14.623 1.00 0.00 O ATOM 0 H GLU A 25 15.382 30.483 19.648 1.00 0.00 H new ATOM 0 HA GLU A 25 15.319 30.260 16.780 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.433 31.788 18.359 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.907 30.929 16.907 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.750 33.068 16.966 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.436 33.396 16.616 1.00 0.00 H new ATOM 383 N CYS A 26 17.019 28.300 16.928 1.00 0.00 N ATOM 384 CA CYS A 26 18.044 27.249 16.983 1.00 0.00 C ATOM 385 C CYS A 26 19.425 27.900 17.141 1.00 0.00 C ATOM 386 O CYS A 26 19.767 28.825 16.401 1.00 0.00 O ATOM 387 CB CYS A 26 17.980 26.409 15.693 1.00 0.00 C ATOM 388 SG CYS A 26 19.425 25.357 15.331 1.00 0.00 S ATOM 0 H CYS A 26 16.589 28.397 16.008 1.00 0.00 H new ATOM 0 HA CYS A 26 17.867 26.593 17.835 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.098 25.770 15.746 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.833 27.087 14.852 1.00 0.00 H new ATOM 393 N LYS A 27 20.233 27.418 18.095 1.00 0.00 N ATOM 394 CA LYS A 27 21.575 27.926 18.426 1.00 0.00 C ATOM 395 C LYS A 27 22.489 26.756 18.822 1.00 0.00 C ATOM 396 O LYS A 27 22.000 25.748 19.338 1.00 0.00 O ATOM 397 CB LYS A 27 21.440 28.980 19.551 1.00 0.00 C ATOM 398 CG LYS A 27 22.236 30.270 19.308 1.00 0.00 C ATOM 399 CD LYS A 27 21.629 31.143 18.196 1.00 0.00 C ATOM 400 CE LYS A 27 22.660 32.144 17.671 1.00 0.00 C ATOM 401 NZ LYS A 27 22.062 33.142 16.752 1.00 0.00 N ATOM 0 H LYS A 27 19.960 26.631 18.683 1.00 0.00 H new ATOM 0 HA LYS A 27 22.033 28.409 17.563 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.387 29.234 19.670 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.769 28.536 20.490 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.279 30.845 20.233 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.262 30.014 19.044 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.280 30.510 17.380 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.759 31.676 18.580 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.122 32.660 18.512 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.453 31.606 17.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.800 33.797 16.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.643 32.654 15.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.323 33.676 17.252 1.00 0.00 H new ATOM 415 N CYS A 28 23.801 26.864 18.594 1.00 0.00 N ATOM 416 CA CYS A 28 24.745 25.773 18.829 1.00 0.00 C ATOM 417 C CYS A 28 26.130 26.264 19.235 1.00 0.00 C ATOM 418 O CYS A 28 26.612 27.296 18.755 1.00 0.00 O ATOM 419 CB CYS A 28 24.955 24.920 17.578 1.00 0.00 C ATOM 420 SG CYS A 28 23.498 24.144 16.849 1.00 0.00 S ATOM 0 H CYS A 28 24.238 27.715 18.240 1.00 0.00 H new ATOM 0 HA CYS A 28 24.293 25.196 19.635 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.419 25.547 16.817 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.669 24.134 17.822 1.00 0.00 H new ATOM 425 N VAL A 29 26.799 25.462 20.055 1.00 0.00 N ATOM 426 CA VAL A 29 28.131 25.754 20.592 1.00 0.00 C ATOM 427 C VAL A 29 28.905 24.459 20.917 1.00 0.00 C ATOM 428 O VAL A 29 28.283 23.438 21.217 1.00 0.00 O ATOM 429 CB VAL A 29 28.026 26.645 21.846 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.818 28.128 21.522 1.00 0.00 C ATOM 431 CG2 VAL A 29 26.948 26.209 22.848 1.00 0.00 C ATOM 0 H VAL A 29 26.425 24.569 20.375 1.00 0.00 H new ATOM 0 HA VAL A 29 28.686 26.292 19.824 1.00 0.00 H new ATOM 0 HB VAL A 29 29.000 26.511 22.317 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.753 28.697 22.449 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.658 28.493 20.931 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.895 28.251 20.955 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.944 26.891 23.698 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.972 26.228 22.363 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.161 25.198 23.195 1.00 0.00 H new ATOM 441 N PRO A 30 30.249 24.466 20.860 1.00 0.00 N ATOM 442 CA PRO A 30 31.088 23.302 21.176 1.00 0.00 C ATOM 443 C PRO A 30 31.110 22.959 22.676 1.00 0.00 C ATOM 444 O PRO A 30 30.680 23.758 23.517 1.00 0.00 O ATOM 445 CB PRO A 30 32.473 23.657 20.631 1.00 0.00 C ATOM 446 CG PRO A 30 32.519 25.176 20.753 1.00 0.00 C ATOM 447 CD PRO A 30 31.084 25.586 20.448 1.00 0.00 C ATOM 0 HA PRO A 30 30.693 22.394 20.719 1.00 0.00 H new ATOM 0 HB2 PRO A 30 33.266 23.183 21.209 1.00 0.00 H new ATOM 0 HB3 PRO A 30 32.594 23.333 19.597 1.00 0.00 H new ATOM 0 HG2 PRO A 30 32.826 25.492 21.750 1.00 0.00 H new ATOM 0 HG3 PRO A 30 33.224 25.617 20.048 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.814 26.493 20.989 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.956 25.798 19.386 1.00 0.00 H new ATOM 455 N TYR A 31 31.596 21.759 23.016 1.00 0.00 N ATOM 456 CA TYR A 31 31.596 21.202 24.382 1.00 0.00 C ATOM 457 C TYR A 31 32.449 22.022 25.360 1.00 0.00 C ATOM 458 O TYR A 31 31.903 22.497 26.382 1.00 0.00 O ATOM 459 CB TYR A 31 32.043 19.722 24.364 1.00 0.00 C ATOM 460 CG TYR A 31 31.667 18.909 23.136 1.00 0.00 C ATOM 461 CD1 TYR A 31 32.548 18.883 22.039 1.00 0.00 C ATOM 462 CD2 TYR A 31 30.479 18.149 23.088 1.00 0.00 C ATOM 463 CE1 TYR A 31 32.265 18.092 20.912 1.00 0.00 C ATOM 464 CE2 TYR A 31 30.183 17.363 21.952 1.00 0.00 C ATOM 465 CZ TYR A 31 31.081 17.330 20.861 1.00 0.00 C ATOM 466 OH TYR A 31 30.842 16.556 19.765 1.00 0.00 O ATOM 467 OXT TYR A 31 33.666 22.199 25.112 1.00 0.00 O ATOM 0 H TYR A 31 32.013 21.128 22.332 1.00 0.00 H new ATOM 0 HA TYR A 31 30.570 21.257 24.747 1.00 0.00 H new ATOM 0 HB2 TYR A 31 33.127 19.693 24.472 1.00 0.00 H new ATOM 0 HB3 TYR A 31 31.622 19.229 25.240 1.00 0.00 H new ATOM 0 HD1 TYR A 31 33.450 19.476 22.063 1.00 0.00 H new ATOM 0 HD2 TYR A 31 29.794 18.168 23.923 1.00 0.00 H new ATOM 0 HE1 TYR A 31 32.957 18.068 20.083 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.270 16.787 21.917 1.00 0.00 H new ATOM 0 HH TYR A 31 29.988 16.088 19.875 1.00 0.00 H new