USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 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= -0.0536 K(o=-0.054,f=-0.81) 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 20 LYS NZ :NH3+ 172:sc= 0.777 (180deg=0.726) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 12.516 23.170 21.582 1.00 0.00 N ATOM 34 CA CYS A 3 12.894 23.582 20.233 1.00 0.00 C ATOM 35 C CYS A 3 12.629 22.494 19.174 1.00 0.00 C ATOM 36 O CYS A 3 12.646 21.299 19.466 1.00 0.00 O ATOM 37 CB CYS A 3 14.339 24.080 20.276 1.00 0.00 C ATOM 38 SG CYS A 3 14.614 25.677 21.081 1.00 0.00 S ATOM 0 HA CYS A 3 12.257 24.403 19.905 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.944 23.331 20.787 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.709 24.145 19.253 1.00 0.00 H new ATOM 43 N ASN A 4 12.468 22.900 17.910 1.00 0.00 N ATOM 44 CA ASN A 4 12.386 22.010 16.744 1.00 0.00 C ATOM 45 C ASN A 4 13.773 21.481 16.332 1.00 0.00 C ATOM 46 O ASN A 4 14.208 21.601 15.187 1.00 0.00 O ATOM 47 CB ASN A 4 11.595 22.713 15.626 1.00 0.00 C ATOM 48 CG ASN A 4 10.095 22.680 15.856 1.00 0.00 C ATOM 49 OD1 ASN A 4 9.535 21.690 16.308 1.00 0.00 O ATOM 50 ND2 ASN A 4 9.405 23.741 15.525 1.00 0.00 N ATOM 0 H ASN A 4 12.389 23.886 17.661 1.00 0.00 H new ATOM 0 HA ASN A 4 11.830 21.107 16.995 1.00 0.00 H new ATOM 0 HB2 ASN A 4 11.924 23.750 15.551 1.00 0.00 H new ATOM 0 HB3 ASN A 4 11.822 22.237 14.672 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.392 23.748 15.643 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.880 24.562 15.149 1.00 0.00 H new ATOM 57 N LEU A 5 14.480 20.901 17.303 1.00 0.00 N ATOM 58 CA LEU A 5 15.908 20.576 17.288 1.00 0.00 C ATOM 59 C LEU A 5 16.303 19.534 16.233 1.00 0.00 C ATOM 60 O LEU A 5 17.444 19.551 15.773 1.00 0.00 O ATOM 61 CB LEU A 5 16.291 20.106 18.701 1.00 0.00 C ATOM 62 CG LEU A 5 16.066 21.170 19.793 1.00 0.00 C ATOM 63 CD1 LEU A 5 16.306 20.557 21.165 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.071 22.314 19.639 1.00 0.00 C ATOM 0 H LEU A 5 14.040 20.627 18.181 1.00 0.00 H new ATOM 0 HA LEU A 5 16.459 21.473 17.004 1.00 0.00 H new ATOM 0 HB2 LEU A 5 15.710 19.217 18.948 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.341 19.812 18.704 1.00 0.00 H new ATOM 0 HG LEU A 5 15.045 21.538 19.695 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.146 21.313 21.934 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.614 19.729 21.320 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.330 20.189 21.225 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.899 23.057 20.418 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.084 21.923 19.729 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.947 22.778 18.661 1.00 0.00 H new ATOM 76 N ARG A 6 15.345 18.724 15.764 1.00 0.00 N ATOM 77 CA ARG A 6 15.479 17.872 14.556 1.00 0.00 C ATOM 78 C ARG A 6 15.890 18.650 13.290 1.00 0.00 C ATOM 79 O ARG A 6 16.356 18.029 12.334 1.00 0.00 O ATOM 80 CB ARG A 6 14.160 17.117 14.281 1.00 0.00 C ATOM 81 CG ARG A 6 13.843 15.911 15.187 1.00 0.00 C ATOM 82 CD ARG A 6 14.503 14.591 14.742 1.00 0.00 C ATOM 83 NE ARG A 6 15.908 14.514 15.159 1.00 0.00 N ATOM 84 CZ ARG A 6 16.802 13.590 14.867 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.555 12.558 14.115 1.00 0.00 N ATOM 86 NH2 ARG A 6 18.001 13.698 15.353 1.00 0.00 N ATOM 0 H ARG A 6 14.435 18.635 16.216 1.00 0.00 H new ATOM 0 HA ARG A 6 16.284 17.171 14.776 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.339 17.829 14.364 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.177 16.770 13.248 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.165 16.140 16.203 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.763 15.770 15.220 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.953 13.750 15.163 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.441 14.502 13.657 1.00 0.00 H new ATOM 0 HE ARG A 6 16.236 15.276 15.753 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.626 12.430 13.714 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.290 11.877 13.926 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.240 14.489 15.951 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.704 12.992 15.137 1.00 0.00 H new ATOM 100 N ARG A 7 15.745 19.984 13.260 1.00 0.00 N ATOM 101 CA ARG A 7 16.310 20.866 12.220 1.00 0.00 C ATOM 102 C ARG A 7 17.815 21.096 12.411 1.00 0.00 C ATOM 103 O ARG A 7 18.565 20.957 11.446 1.00 0.00 O ATOM 104 CB ARG A 7 15.535 22.200 12.179 1.00 0.00 C ATOM 105 CG ARG A 7 14.152 22.045 11.515 1.00 0.00 C ATOM 106 CD ARG A 7 13.152 23.155 11.870 1.00 0.00 C ATOM 107 NE ARG A 7 13.674 24.518 11.637 1.00 0.00 N ATOM 108 CZ ARG A 7 13.824 25.473 12.540 1.00 0.00 C ATOM 109 NH1 ARG A 7 13.516 25.304 13.788 1.00 0.00 N ATOM 110 NH2 ARG A 7 14.303 26.635 12.217 1.00 0.00 N ATOM 0 H ARG A 7 15.221 20.493 13.972 1.00 0.00 H new ATOM 0 HA ARG A 7 16.195 20.366 11.258 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.410 22.578 13.194 1.00 0.00 H new ATOM 0 HB3 ARG A 7 16.118 22.941 11.633 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.282 22.022 10.433 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.728 21.084 11.806 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.245 23.017 11.282 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.870 23.057 12.918 1.00 0.00 H new ATOM 0 HE ARG A 7 13.947 24.746 10.681 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.143 24.409 14.105 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.647 26.066 14.453 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.572 26.825 11.252 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.411 27.358 12.928 1.00 0.00 H new ATOM 124 N CYS A 8 18.265 21.414 13.627 1.00 0.00 N ATOM 125 CA CYS A 8 19.623 21.853 13.901 1.00 0.00 C ATOM 126 C CYS A 8 20.617 20.744 14.277 1.00 0.00 C ATOM 127 O CYS A 8 21.701 20.674 13.699 1.00 0.00 O ATOM 128 CB CYS A 8 19.548 22.937 14.978 1.00 0.00 C ATOM 129 SG CYS A 8 19.094 22.463 16.667 1.00 0.00 S ATOM 0 H CYS A 8 17.679 21.371 14.461 1.00 0.00 H new ATOM 0 HA CYS A 8 20.035 22.240 12.969 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.522 23.425 15.023 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.831 23.686 14.642 1.00 0.00 H new ATOM 134 N GLU A 9 20.309 19.881 15.251 1.00 0.00 N ATOM 135 CA GLU A 9 21.368 19.103 15.920 1.00 0.00 C ATOM 136 C GLU A 9 22.019 18.050 15.009 1.00 0.00 C ATOM 137 O GLU A 9 23.246 17.923 15.003 1.00 0.00 O ATOM 138 CB GLU A 9 20.941 18.553 17.288 1.00 0.00 C ATOM 139 CG GLU A 9 19.904 17.426 17.340 1.00 0.00 C ATOM 140 CD GLU A 9 19.692 16.892 18.773 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.681 16.747 19.533 1.00 0.00 O ATOM 142 OE2 GLU A 9 18.532 16.592 19.156 1.00 0.00 O ATOM 0 H GLU A 9 19.364 19.703 15.590 1.00 0.00 H new ATOM 0 HA GLU A 9 22.162 19.818 16.135 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.838 18.200 17.796 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.552 19.387 17.872 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.955 17.790 16.946 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.225 16.609 16.694 1.00 0.00 H new ATOM 149 N LEU A 10 21.237 17.428 14.123 1.00 0.00 N ATOM 150 CA LEU A 10 21.734 16.481 13.113 1.00 0.00 C ATOM 151 C LEU A 10 22.554 17.142 11.986 1.00 0.00 C ATOM 152 O LEU A 10 23.129 16.450 11.142 1.00 0.00 O ATOM 153 CB LEU A 10 20.588 15.586 12.591 1.00 0.00 C ATOM 154 CG LEU A 10 19.283 16.261 12.120 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.493 17.281 10.998 1.00 0.00 C ATOM 156 CD2 LEU A 10 18.337 15.178 11.600 1.00 0.00 C ATOM 0 H LEU A 10 20.227 17.568 14.084 1.00 0.00 H new ATOM 0 HA LEU A 10 22.454 15.834 13.614 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.978 15.001 11.758 1.00 0.00 H new ATOM 0 HB3 LEU A 10 20.330 14.882 13.382 1.00 0.00 H new ATOM 0 HG LEU A 10 18.876 16.797 12.978 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.534 17.716 10.717 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.161 18.070 11.344 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.934 16.785 10.133 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.408 15.638 11.262 1.00 0.00 H new ATOM 0 HD22 LEU A 10 18.806 14.654 10.767 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.121 14.469 12.399 1.00 0.00 H new ATOM 168 N SER A 11 22.671 18.469 12.003 1.00 0.00 N ATOM 169 CA SER A 11 23.503 19.280 11.105 1.00 0.00 C ATOM 170 C SER A 11 24.642 20.000 11.847 1.00 0.00 C ATOM 171 O SER A 11 25.679 20.280 11.250 1.00 0.00 O ATOM 172 CB SER A 11 22.589 20.272 10.382 1.00 0.00 C ATOM 173 OG SER A 11 21.750 19.583 9.466 1.00 0.00 O ATOM 0 H SER A 11 22.163 19.041 12.678 1.00 0.00 H new ATOM 0 HA SER A 11 23.994 18.626 10.384 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.982 20.814 11.107 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.189 21.012 9.852 1.00 0.00 H new ATOM 0 HG SER A 11 21.167 20.225 9.009 1.00 0.00 H new ATOM 179 N CYS A 12 24.508 20.240 13.156 1.00 0.00 N ATOM 180 CA CYS A 12 25.540 20.859 13.996 1.00 0.00 C ATOM 181 C CYS A 12 26.558 19.858 14.572 1.00 0.00 C ATOM 182 O CYS A 12 27.729 20.204 14.734 1.00 0.00 O ATOM 183 CB CYS A 12 24.844 21.667 15.100 1.00 0.00 C ATOM 184 SG CYS A 12 24.012 23.146 14.469 1.00 0.00 S ATOM 0 H CYS A 12 23.661 20.004 13.672 1.00 0.00 H new ATOM 0 HA CYS A 12 26.138 21.518 13.367 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.115 21.032 15.603 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.580 21.961 15.848 1.00 0.00 H new ATOM 189 N ARG A 13 26.161 18.608 14.847 1.00 0.00 N ATOM 190 CA ARG A 13 27.041 17.583 15.449 1.00 0.00 C ATOM 191 C ARG A 13 28.283 17.258 14.613 1.00 0.00 C ATOM 192 O ARG A 13 29.325 16.921 15.177 1.00 0.00 O ATOM 193 CB ARG A 13 26.217 16.316 15.710 1.00 0.00 C ATOM 194 CG ARG A 13 25.323 16.456 16.952 1.00 0.00 C ATOM 195 CD ARG A 13 24.328 15.294 16.979 1.00 0.00 C ATOM 196 NE ARG A 13 23.424 15.368 18.139 1.00 0.00 N ATOM 197 CZ ARG A 13 23.647 14.875 19.341 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.761 14.287 19.675 1.00 0.00 N ATOM 199 NH2 ARG A 13 22.725 14.976 20.247 1.00 0.00 N ATOM 0 H ARG A 13 25.216 18.272 14.659 1.00 0.00 H new ATOM 0 HA ARG A 13 27.425 17.995 16.382 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.597 16.101 14.840 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.888 15.467 15.841 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.931 16.453 17.857 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.791 17.407 16.929 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.741 15.298 16.061 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.873 14.350 17.004 1.00 0.00 H new ATOM 0 HE ARG A 13 22.536 15.849 17.998 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.512 14.191 18.991 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.882 13.923 20.620 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.840 15.433 20.026 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.884 14.599 21.181 1.00 0.00 H new ATOM 213 N SER A 14 28.220 17.426 13.290 1.00 0.00 N ATOM 214 CA SER A 14 29.352 17.175 12.379 1.00 0.00 C ATOM 215 C SER A 14 30.581 18.056 12.653 1.00 0.00 C ATOM 216 O SER A 14 31.709 17.581 12.513 1.00 0.00 O ATOM 217 CB SER A 14 28.922 17.340 10.918 1.00 0.00 C ATOM 218 OG SER A 14 27.963 16.355 10.565 1.00 0.00 O ATOM 0 H SER A 14 27.377 17.743 12.811 1.00 0.00 H new ATOM 0 HA SER A 14 29.653 16.145 12.570 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.502 18.335 10.767 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.792 17.259 10.266 1.00 0.00 H new ATOM 0 HG SER A 14 27.698 16.477 9.629 1.00 0.00 H new ATOM 224 N LEU A 15 30.399 19.303 13.108 1.00 0.00 N ATOM 225 CA LEU A 15 31.493 20.193 13.537 1.00 0.00 C ATOM 226 C LEU A 15 31.921 19.972 15.003 1.00 0.00 C ATOM 227 O LEU A 15 32.757 20.708 15.522 1.00 0.00 O ATOM 228 CB LEU A 15 31.099 21.664 13.298 1.00 0.00 C ATOM 229 CG LEU A 15 31.024 22.134 11.843 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.516 23.575 11.787 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.385 22.080 11.147 1.00 0.00 C ATOM 0 H LEU A 15 29.476 19.730 13.191 1.00 0.00 H new ATOM 0 HA LEU A 15 32.362 19.943 12.929 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.126 21.834 13.760 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.816 22.296 13.822 1.00 0.00 H new ATOM 0 HG LEU A 15 30.342 21.459 11.327 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.465 23.903 10.749 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.523 23.628 12.233 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.197 24.223 12.339 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.281 22.423 10.118 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.089 22.724 11.674 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.756 21.055 11.152 1.00 0.00 H new ATOM 243 N GLY A 16 31.344 18.991 15.699 1.00 0.00 N ATOM 244 CA GLY A 16 31.593 18.752 17.124 1.00 0.00 C ATOM 245 C GLY A 16 30.882 19.745 18.051 1.00 0.00 C ATOM 246 O GLY A 16 31.268 19.878 19.213 1.00 0.00 O ATOM 0 H GLY A 16 30.684 18.332 15.286 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.272 17.741 17.375 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.666 18.801 17.309 1.00 0.00 H new ATOM 250 N LEU A 17 29.859 20.448 17.551 1.00 0.00 N ATOM 251 CA LEU A 17 28.978 21.304 18.356 1.00 0.00 C ATOM 252 C LEU A 17 27.817 20.461 18.919 1.00 0.00 C ATOM 253 O LEU A 17 27.652 19.291 18.559 1.00 0.00 O ATOM 254 CB LEU A 17 28.429 22.507 17.537 1.00 0.00 C ATOM 255 CG LEU A 17 29.116 22.938 16.229 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.323 24.078 15.585 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.563 23.410 16.362 1.00 0.00 C ATOM 0 H LEU A 17 29.616 20.438 16.560 1.00 0.00 H new ATOM 0 HA LEU A 17 29.564 21.717 19.177 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.389 22.285 17.297 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.425 23.373 18.199 1.00 0.00 H new ATOM 0 HG LEU A 17 29.136 22.031 15.624 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.810 24.382 14.659 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.310 23.739 15.368 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.283 24.925 16.269 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.947 23.689 15.380 1.00 0.00 H new ATOM 0 HD22 LEU A 17 30.605 24.273 17.026 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.172 22.605 16.774 1.00 0.00 H new ATOM 269 N LEU A 18 26.961 21.086 19.728 1.00 0.00 N ATOM 270 CA LEU A 18 25.594 20.648 20.001 1.00 0.00 C ATOM 271 C LEU A 18 24.594 21.717 19.560 1.00 0.00 C ATOM 272 O LEU A 18 24.934 22.899 19.453 1.00 0.00 O ATOM 273 CB LEU A 18 25.432 20.351 21.496 1.00 0.00 C ATOM 274 CG LEU A 18 26.291 19.177 21.973 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.136 19.038 23.486 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.902 17.839 21.333 1.00 0.00 C ATOM 0 H LEU A 18 27.210 21.940 20.228 1.00 0.00 H new ATOM 0 HA LEU A 18 25.395 19.738 19.436 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.695 21.241 22.067 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.384 20.135 21.706 1.00 0.00 H new ATOM 0 HG LEU A 18 27.317 19.397 21.680 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.743 18.204 23.839 1.00 0.00 H new ATOM 0 HD12 LEU A 18 26.464 19.957 23.971 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.090 18.853 23.729 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.550 17.051 21.715 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.865 17.607 21.577 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.013 17.907 20.251 1.00 0.00 H new ATOM 288 N GLY A 19 23.350 21.299 19.336 1.00 0.00 N ATOM 289 CA GLY A 19 22.227 22.212 19.122 1.00 0.00 C ATOM 290 C GLY A 19 21.623 22.625 20.463 1.00 0.00 C ATOM 291 O GLY A 19 21.074 21.781 21.174 1.00 0.00 O ATOM 0 H GLY A 19 23.090 20.313 19.297 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.564 23.095 18.579 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.468 21.729 18.506 1.00 0.00 H new ATOM 295 N LYS A 20 21.728 23.907 20.828 1.00 0.00 N ATOM 296 CA LYS A 20 21.227 24.463 22.096 1.00 0.00 C ATOM 297 C LYS A 20 19.918 25.223 21.864 1.00 0.00 C ATOM 298 O LYS A 20 19.835 26.081 20.984 1.00 0.00 O ATOM 299 CB LYS A 20 22.279 25.377 22.753 1.00 0.00 C ATOM 300 CG LYS A 20 23.632 24.726 23.098 1.00 0.00 C ATOM 301 CD LYS A 20 23.604 23.656 24.201 1.00 0.00 C ATOM 302 CE LYS A 20 25.049 23.244 24.537 1.00 0.00 C ATOM 303 NZ LYS A 20 25.133 22.311 25.687 1.00 0.00 N ATOM 0 H LYS A 20 22.175 24.608 20.236 1.00 0.00 H new ATOM 0 HA LYS A 20 21.031 23.635 22.778 1.00 0.00 H new ATOM 0 HB2 LYS A 20 22.465 26.219 22.086 1.00 0.00 H new ATOM 0 HB3 LYS A 20 21.853 25.785 23.669 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.037 24.275 22.192 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.324 25.512 23.400 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.107 24.045 25.090 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.033 22.789 23.870 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.500 22.775 23.662 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.634 24.137 24.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.109 21.964 25.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.856 22.808 26.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.493 21.507 25.529 1.00 0.00 H new ATOM 317 N CYS A 21 18.898 24.926 22.663 1.00 0.00 N ATOM 318 CA CYS A 21 17.605 25.603 22.603 1.00 0.00 C ATOM 319 C CYS A 21 17.676 26.967 23.310 1.00 0.00 C ATOM 320 O CYS A 21 17.925 27.027 24.514 1.00 0.00 O ATOM 321 CB CYS A 21 16.536 24.684 23.214 1.00 0.00 C ATOM 322 SG CYS A 21 14.825 25.270 23.066 1.00 0.00 S ATOM 0 H CYS A 21 18.945 24.201 23.379 1.00 0.00 H new ATOM 0 HA CYS A 21 17.333 25.805 21.567 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.609 23.705 22.739 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.763 24.544 24.271 1.00 0.00 H new ATOM 327 N ILE A 22 17.453 28.060 22.575 1.00 0.00 N ATOM 328 CA ILE A 22 17.517 29.450 23.056 1.00 0.00 C ATOM 329 C ILE A 22 16.090 29.968 23.316 1.00 0.00 C ATOM 330 O ILE A 22 15.573 30.881 22.666 1.00 0.00 O ATOM 331 CB ILE A 22 18.367 30.330 22.102 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.688 29.668 21.634 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.701 31.684 22.756 1.00 0.00 C ATOM 334 CD1 ILE A 22 20.650 29.207 22.740 1.00 0.00 C ATOM 0 H ILE A 22 17.212 28.002 21.586 1.00 0.00 H new ATOM 0 HA ILE A 22 18.039 29.500 24.012 1.00 0.00 H new ATOM 0 HB ILE A 22 17.743 30.468 21.219 1.00 0.00 H new ATOM 0 HG12 ILE A 22 19.438 28.805 21.017 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.216 30.375 20.994 1.00 0.00 H new ATOM 0 HG21 ILE A 22 19.297 32.283 22.068 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.777 32.213 22.990 1.00 0.00 H new ATOM 0 HG23 ILE A 22 19.265 31.516 23.673 1.00 0.00 H new ATOM 0 HD11 ILE A 22 21.536 28.761 22.289 1.00 0.00 H new ATOM 0 HD12 ILE A 22 20.944 30.063 23.347 1.00 0.00 H new ATOM 0 HD13 ILE A 22 20.153 28.469 23.370 1.00 0.00 H new ATOM 346 N GLY A 23 15.402 29.298 24.239 1.00 0.00 N ATOM 347 CA GLY A 23 14.018 29.561 24.634 1.00 0.00 C ATOM 348 C GLY A 23 13.044 28.760 23.777 1.00 0.00 C ATOM 349 O GLY A 23 12.457 27.790 24.253 1.00 0.00 O ATOM 0 H GLY A 23 15.813 28.521 24.756 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.881 29.304 25.684 1.00 0.00 H new ATOM 0 HA3 GLY A 23 13.804 30.625 24.536 1.00 0.00 H new ATOM 353 N GLU A 24 12.914 29.137 22.504 1.00 0.00 N ATOM 354 CA GLU A 24 12.072 28.433 21.520 1.00 0.00 C ATOM 355 C GLU A 24 12.695 28.294 20.116 1.00 0.00 C ATOM 356 O GLU A 24 12.032 27.803 19.203 1.00 0.00 O ATOM 357 CB GLU A 24 10.650 29.030 21.487 1.00 0.00 C ATOM 358 CG GLU A 24 10.537 30.450 20.917 1.00 0.00 C ATOM 359 CD GLU A 24 9.068 30.899 20.873 1.00 0.00 C ATOM 360 OE1 GLU A 24 8.313 30.429 19.979 1.00 0.00 O ATOM 361 OE2 GLU A 24 8.664 31.741 21.713 1.00 0.00 O ATOM 0 H GLU A 24 13.394 29.949 22.117 1.00 0.00 H new ATOM 0 HA GLU A 24 12.001 27.404 21.871 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.013 28.370 20.898 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.254 29.033 22.502 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.116 31.141 21.530 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.962 30.480 19.914 1.00 0.00 H new ATOM 368 N GLU A 25 13.973 28.647 19.920 1.00 0.00 N ATOM 369 CA GLU A 25 14.696 28.347 18.665 1.00 0.00 C ATOM 370 C GLU A 25 16.159 27.937 18.881 1.00 0.00 C ATOM 371 O GLU A 25 16.780 28.299 19.876 1.00 0.00 O ATOM 372 CB GLU A 25 14.578 29.503 17.649 1.00 0.00 C ATOM 373 CG GLU A 25 13.692 29.163 16.434 1.00 0.00 C ATOM 374 CD GLU A 25 14.309 28.093 15.520 1.00 0.00 C ATOM 375 OE1 GLU A 25 14.390 26.911 15.917 1.00 0.00 O ATOM 376 OE2 GLU A 25 14.718 28.415 14.375 1.00 0.00 O ATOM 0 H GLU A 25 14.533 29.142 20.614 1.00 0.00 H new ATOM 0 HA GLU A 25 14.201 27.473 18.242 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.170 30.379 18.153 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.575 29.772 17.299 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.721 28.816 16.786 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.516 30.070 15.855 1.00 0.00 H new ATOM 383 N CYS A 26 16.710 27.144 17.956 1.00 0.00 N ATOM 384 CA CYS A 26 18.056 26.572 18.080 1.00 0.00 C ATOM 385 C CYS A 26 19.156 27.478 17.506 1.00 0.00 C ATOM 386 O CYS A 26 19.040 27.930 16.362 1.00 0.00 O ATOM 387 CB CYS A 26 18.083 25.215 17.377 1.00 0.00 C ATOM 388 SG CYS A 26 19.489 24.144 17.754 1.00 0.00 S ATOM 0 H CYS A 26 16.232 26.879 17.095 1.00 0.00 H new ATOM 0 HA CYS A 26 18.269 26.466 19.144 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.168 24.680 17.631 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.063 25.387 16.301 1.00 0.00 H new ATOM 393 N LYS A 27 20.243 27.646 18.271 1.00 0.00 N ATOM 394 CA LYS A 27 21.602 28.029 17.823 1.00 0.00 C ATOM 395 C LYS A 27 22.564 26.873 18.177 1.00 0.00 C ATOM 396 O LYS A 27 22.165 25.955 18.894 1.00 0.00 O ATOM 397 CB LYS A 27 22.040 29.362 18.476 1.00 0.00 C ATOM 398 CG LYS A 27 21.554 30.671 17.816 1.00 0.00 C ATOM 399 CD LYS A 27 20.032 30.888 17.776 1.00 0.00 C ATOM 400 CE LYS A 27 19.624 32.356 17.565 1.00 0.00 C ATOM 401 NZ LYS A 27 20.107 32.928 16.284 1.00 0.00 N ATOM 0 H LYS A 27 20.202 27.512 19.281 1.00 0.00 H new ATOM 0 HA LYS A 27 21.615 28.193 16.746 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.697 29.359 19.511 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.130 29.382 18.502 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.006 31.510 18.346 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.931 30.699 16.794 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.608 30.283 16.974 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.598 30.530 18.709 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.537 32.431 17.600 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.012 32.954 18.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.797 33.918 16.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.146 32.887 16.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.717 32.380 15.490 1.00 0.00 H new ATOM 415 N CYS A 28 23.822 26.879 17.725 1.00 0.00 N ATOM 416 CA CYS A 28 24.750 25.770 17.991 1.00 0.00 C ATOM 417 C CYS A 28 26.150 26.206 18.414 1.00 0.00 C ATOM 418 O CYS A 28 26.749 27.128 17.846 1.00 0.00 O ATOM 419 CB CYS A 28 24.900 24.847 16.791 1.00 0.00 C ATOM 420 SG CYS A 28 23.380 24.101 16.145 1.00 0.00 S ATOM 0 H CYS A 28 24.223 27.638 17.174 1.00 0.00 H new ATOM 0 HA CYS A 28 24.285 25.247 18.827 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.372 25.410 15.986 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.585 24.044 17.063 1.00 0.00 H new ATOM 425 N VAL A 29 26.685 25.481 19.391 1.00 0.00 N ATOM 426 CA VAL A 29 27.934 25.805 20.081 1.00 0.00 C ATOM 427 C VAL A 29 28.556 24.541 20.710 1.00 0.00 C ATOM 428 O VAL A 29 27.814 23.609 21.043 1.00 0.00 O ATOM 429 CB VAL A 29 27.671 26.855 21.178 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.236 28.236 20.667 1.00 0.00 C ATOM 431 CG2 VAL A 29 26.622 26.418 22.212 1.00 0.00 C ATOM 0 H VAL A 29 26.250 24.626 19.737 1.00 0.00 H new ATOM 0 HA VAL A 29 28.634 26.210 19.350 1.00 0.00 H new ATOM 0 HB VAL A 29 28.656 26.937 21.638 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.076 28.903 21.514 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.013 28.647 20.023 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.310 28.139 20.101 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.490 27.207 22.952 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.673 26.229 21.710 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.958 25.508 22.708 1.00 0.00 H new ATOM 441 N PRO A 30 29.891 24.464 20.889 1.00 0.00 N ATOM 442 CA PRO A 30 30.546 23.391 21.635 1.00 0.00 C ATOM 443 C PRO A 30 30.804 23.774 23.114 1.00 0.00 C ATOM 444 O PRO A 30 31.265 24.882 23.408 1.00 0.00 O ATOM 445 CB PRO A 30 31.842 23.133 20.864 1.00 0.00 C ATOM 446 CG PRO A 30 32.198 24.486 20.240 1.00 0.00 C ATOM 447 CD PRO A 30 30.892 25.284 20.219 1.00 0.00 C ATOM 0 HA PRO A 30 29.924 22.498 21.701 1.00 0.00 H new ATOM 0 HB2 PRO A 30 32.633 22.781 21.526 1.00 0.00 H new ATOM 0 HB3 PRO A 30 31.703 22.369 20.100 1.00 0.00 H new ATOM 0 HG2 PRO A 30 32.962 24.999 20.825 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.598 24.361 19.234 1.00 0.00 H new ATOM 0 HD2 PRO A 30 31.014 26.240 20.729 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.590 25.505 19.195 1.00 0.00 H new ATOM 455 N TYR A 31 30.579 22.892 24.098 1.00 0.00 N ATOM 456 CA TYR A 31 29.866 21.610 24.059 1.00 0.00 C ATOM 457 C TYR A 31 29.203 21.372 25.427 1.00 0.00 C ATOM 458 O TYR A 31 27.979 21.616 25.547 1.00 0.00 O ATOM 459 CB TYR A 31 30.867 20.512 23.654 1.00 0.00 C ATOM 460 CG TYR A 31 30.262 19.139 23.473 1.00 0.00 C ATOM 461 CD1 TYR A 31 30.030 18.331 24.599 1.00 0.00 C ATOM 462 CD2 TYR A 31 29.937 18.666 22.193 1.00 0.00 C ATOM 463 CE1 TYR A 31 29.436 17.063 24.459 1.00 0.00 C ATOM 464 CE2 TYR A 31 29.365 17.387 22.040 1.00 0.00 C ATOM 465 CZ TYR A 31 29.094 16.592 23.170 1.00 0.00 C ATOM 466 OH TYR A 31 28.482 15.392 23.009 1.00 0.00 O ATOM 467 OXT TYR A 31 29.927 21.086 26.413 1.00 0.00 O ATOM 0 H TYR A 31 30.929 23.080 25.038 1.00 0.00 H new ATOM 0 HA TYR A 31 29.066 21.603 23.319 1.00 0.00 H new ATOM 0 HB2 TYR A 31 31.351 20.806 22.723 1.00 0.00 H new ATOM 0 HB3 TYR A 31 31.647 20.453 24.413 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.310 18.686 25.580 1.00 0.00 H new ATOM 0 HD2 TYR A 31 30.125 19.281 21.326 1.00 0.00 H new ATOM 0 HE1 TYR A 31 29.243 16.454 25.330 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.134 17.015 21.053 1.00 0.00 H new ATOM 0 HH TYR A 31 28.322 15.232 22.056 1.00 0.00 H new