USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 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 X(o=0,f=0) 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+ 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 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.771 24.460 15.449 1.00 0.00 N ATOM 34 CA CYS A 3 30.658 23.768 16.097 1.00 0.00 C ATOM 35 C CYS A 3 29.319 24.462 15.785 1.00 0.00 C ATOM 36 O CYS A 3 29.203 25.692 15.844 1.00 0.00 O ATOM 37 CB CYS A 3 30.932 23.666 17.606 1.00 0.00 C ATOM 38 SG CYS A 3 31.292 25.219 18.474 1.00 0.00 S ATOM 0 HA CYS A 3 30.575 22.756 15.701 1.00 0.00 H new ATOM 0 HB2 CYS A 3 30.065 23.204 18.079 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.774 22.990 17.754 1.00 0.00 H new ATOM 43 N ASN A 4 28.291 23.678 15.451 1.00 0.00 N ATOM 44 CA ASN A 4 26.958 24.194 15.103 1.00 0.00 C ATOM 45 C ASN A 4 26.157 24.502 16.379 1.00 0.00 C ATOM 46 O ASN A 4 25.218 23.798 16.760 1.00 0.00 O ATOM 47 CB ASN A 4 26.252 23.251 14.116 1.00 0.00 C ATOM 48 CG ASN A 4 27.101 23.010 12.880 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.352 23.912 12.091 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.614 21.823 12.682 1.00 0.00 N ATOM 0 H ASN A 4 28.357 22.661 15.413 1.00 0.00 H new ATOM 0 HA ASN A 4 27.050 25.144 14.576 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.041 22.300 14.606 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.293 23.679 13.823 1.00 0.00 H new ATOM 0 HD21 ASN A 4 28.217 21.656 11.876 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.411 21.065 13.333 1.00 0.00 H new ATOM 57 N LEU A 5 26.616 25.516 17.111 1.00 0.00 N ATOM 58 CA LEU A 5 26.140 25.845 18.449 1.00 0.00 C ATOM 59 C LEU A 5 24.684 26.329 18.443 1.00 0.00 C ATOM 60 O LEU A 5 23.877 25.859 19.241 1.00 0.00 O ATOM 61 CB LEU A 5 27.140 26.854 19.047 1.00 0.00 C ATOM 62 CG LEU A 5 26.888 27.337 20.486 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.901 28.499 20.549 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.448 26.213 21.427 1.00 0.00 C ATOM 0 H LEU A 5 27.347 26.145 16.780 1.00 0.00 H new ATOM 0 HA LEU A 5 26.109 24.960 19.084 1.00 0.00 H new ATOM 0 HB2 LEU A 5 28.132 26.405 19.012 1.00 0.00 H new ATOM 0 HB3 LEU A 5 27.163 27.729 18.398 1.00 0.00 H new ATOM 0 HG LEU A 5 27.855 27.697 20.836 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.759 28.800 21.587 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.292 29.340 19.977 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.945 28.188 20.128 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.286 26.617 22.426 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.521 25.773 21.059 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.223 25.447 21.467 1.00 0.00 H new ATOM 76 N ARG A 6 24.291 27.204 17.516 1.00 0.00 N ATOM 77 CA ARG A 6 22.907 27.712 17.452 1.00 0.00 C ATOM 78 C ARG A 6 21.916 26.618 17.030 1.00 0.00 C ATOM 79 O ARG A 6 20.786 26.620 17.522 1.00 0.00 O ATOM 80 CB ARG A 6 22.850 28.971 16.571 1.00 0.00 C ATOM 81 CG ARG A 6 23.754 30.071 17.162 1.00 0.00 C ATOM 82 CD ARG A 6 23.651 31.401 16.417 1.00 0.00 C ATOM 83 NE ARG A 6 24.101 31.302 15.019 1.00 0.00 N ATOM 84 CZ ARG A 6 25.274 31.634 14.517 1.00 0.00 C ATOM 85 NH1 ARG A 6 26.321 31.892 15.244 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.383 31.692 13.227 1.00 0.00 N ATOM 0 H ARG A 6 24.907 27.580 16.796 1.00 0.00 H new ATOM 0 HA ARG A 6 22.590 28.008 18.452 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.172 28.730 15.558 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.823 29.331 16.503 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.489 30.227 18.208 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.789 29.731 17.143 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.617 31.746 16.439 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.249 32.151 16.935 1.00 0.00 H new ATOM 0 HE ARG A 6 23.421 30.930 14.356 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.260 31.843 16.261 1.00 0.00 H new ATOM 0 HH12 ARG A 6 27.203 32.144 14.797 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.577 31.484 12.637 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.275 31.945 12.801 1.00 0.00 H new ATOM 100 N ARG A 7 22.361 25.627 16.241 1.00 0.00 N ATOM 101 CA ARG A 7 21.618 24.387 15.928 1.00 0.00 C ATOM 102 C ARG A 7 21.421 23.490 17.162 1.00 0.00 C ATOM 103 O ARG A 7 20.445 22.748 17.237 1.00 0.00 O ATOM 104 CB ARG A 7 22.398 23.646 14.821 1.00 0.00 C ATOM 105 CG ARG A 7 21.721 22.409 14.205 1.00 0.00 C ATOM 106 CD ARG A 7 20.393 22.700 13.500 1.00 0.00 C ATOM 107 NE ARG A 7 20.575 23.653 12.393 1.00 0.00 N ATOM 108 CZ ARG A 7 19.632 24.223 11.676 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.367 23.971 11.844 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.931 25.084 10.753 1.00 0.00 N ATOM 0 H ARG A 7 23.274 25.664 15.788 1.00 0.00 H new ATOM 0 HA ARG A 7 20.614 24.644 15.589 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.605 24.355 14.019 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.360 23.338 15.231 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.406 21.953 13.490 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.547 21.675 14.992 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.970 21.771 13.118 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.678 23.104 14.217 1.00 0.00 H new ATOM 0 HE ARG A 7 21.537 23.898 12.157 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.070 23.305 12.557 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.672 24.439 11.262 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.906 25.325 10.577 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.191 25.520 10.203 1.00 0.00 H new ATOM 124 N CYS A 8 22.330 23.560 18.132 1.00 0.00 N ATOM 125 CA CYS A 8 22.258 22.850 19.414 1.00 0.00 C ATOM 126 C CYS A 8 21.370 23.574 20.447 1.00 0.00 C ATOM 127 O CYS A 8 20.493 22.949 21.039 1.00 0.00 O ATOM 128 CB CYS A 8 23.701 22.672 19.895 1.00 0.00 C ATOM 129 SG CYS A 8 24.019 21.940 21.513 1.00 0.00 S ATOM 0 H CYS A 8 23.169 24.133 18.047 1.00 0.00 H new ATOM 0 HA CYS A 8 21.776 21.880 19.287 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.218 22.062 19.154 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.172 23.655 19.884 1.00 0.00 H new ATOM 134 N GLU A 9 21.522 24.892 20.620 1.00 0.00 N ATOM 135 CA GLU A 9 20.745 25.693 21.586 1.00 0.00 C ATOM 136 C GLU A 9 19.223 25.584 21.383 1.00 0.00 C ATOM 137 O GLU A 9 18.490 25.352 22.348 1.00 0.00 O ATOM 138 CB GLU A 9 21.180 27.165 21.488 1.00 0.00 C ATOM 139 CG GLU A 9 22.570 27.422 22.087 1.00 0.00 C ATOM 140 CD GLU A 9 22.923 28.910 22.174 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.671 29.294 23.106 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.452 29.743 21.358 1.00 0.00 O1- ATOM 0 H GLU A 9 22.195 25.444 20.089 1.00 0.00 H new ATOM 0 HA GLU A 9 20.954 25.292 22.578 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.180 27.469 20.441 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.448 27.789 22.001 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.615 26.985 23.085 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.319 26.912 21.482 1.00 0.00 H new ATOM 149 N LEU A 10 18.745 25.633 20.129 1.00 0.00 N ATOM 150 CA LEU A 10 17.316 25.469 19.819 1.00 0.00 C ATOM 151 C LEU A 10 16.773 24.077 20.191 1.00 0.00 C ATOM 152 O LEU A 10 15.580 23.950 20.468 1.00 0.00 O ATOM 153 CB LEU A 10 17.037 25.860 18.350 1.00 0.00 C ATOM 154 CG LEU A 10 17.618 24.952 17.246 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.708 23.770 16.897 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.802 25.746 15.950 1.00 0.00 C ATOM 0 H LEU A 10 19.332 25.786 19.309 1.00 0.00 H new ATOM 0 HA LEU A 10 16.758 26.157 20.454 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.956 25.905 18.214 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.420 26.868 18.192 1.00 0.00 H new ATOM 0 HG LEU A 10 18.562 24.580 17.644 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.174 23.171 16.115 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.555 23.154 17.783 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.746 24.143 16.544 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.213 25.094 15.179 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.838 26.134 15.621 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.487 26.576 16.126 1.00 0.00 H new ATOM 168 N SER A 11 17.629 23.050 20.239 1.00 0.00 N ATOM 169 CA SER A 11 17.263 21.716 20.730 1.00 0.00 C ATOM 170 C SER A 11 17.147 21.719 22.256 1.00 0.00 C ATOM 171 O SER A 11 16.107 21.349 22.802 1.00 0.00 O ATOM 172 CB SER A 11 18.289 20.676 20.259 1.00 0.00 C ATOM 173 OG SER A 11 17.887 19.381 20.652 1.00 0.00 O ATOM 0 H SER A 11 18.601 23.121 19.937 1.00 0.00 H new ATOM 0 HA SER A 11 16.290 21.447 20.319 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.390 20.720 19.175 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.268 20.904 20.680 1.00 0.00 H new ATOM 0 HG SER A 11 18.548 18.726 20.345 1.00 0.00 H new ATOM 179 N CYS A 12 18.161 22.244 22.953 1.00 0.00 N ATOM 180 CA CYS A 12 18.206 22.273 24.414 1.00 0.00 C ATOM 181 C CYS A 12 17.018 23.044 25.020 1.00 0.00 C ATOM 182 O CYS A 12 16.396 22.570 25.976 1.00 0.00 O ATOM 183 CB CYS A 12 19.543 22.873 24.866 1.00 0.00 C ATOM 184 SG CYS A 12 21.036 22.119 24.157 1.00 0.00 S ATOM 0 H CYS A 12 18.979 22.664 22.512 1.00 0.00 H new ATOM 0 HA CYS A 12 18.124 21.249 24.779 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.544 23.935 24.619 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.603 22.798 25.952 1.00 0.00 H new ATOM 189 N ARG A 13 16.627 24.179 24.418 1.00 0.00 N ATOM 190 CA ARG A 13 15.445 24.960 24.839 1.00 0.00 C ATOM 191 C ARG A 13 14.127 24.187 24.688 1.00 0.00 C ATOM 192 O ARG A 13 13.187 24.415 25.449 1.00 0.00 O ATOM 193 CB ARG A 13 15.414 26.281 24.049 1.00 0.00 C ATOM 194 CG ARG A 13 14.598 27.365 24.778 1.00 0.00 C ATOM 195 CD ARG A 13 14.577 28.697 24.014 1.00 0.00 C ATOM 196 NE ARG A 13 15.935 29.228 23.772 1.00 0.00 N ATOM 197 CZ ARG A 13 16.646 30.027 24.546 1.00 0.00 C ATOM 198 NH1 ARG A 13 16.207 30.534 25.659 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 17.851 30.353 24.191 1.00 0.00 N ATOM 0 H ARG A 13 17.121 24.585 23.623 1.00 0.00 H new ATOM 0 HA ARG A 13 15.539 25.167 25.905 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.433 26.636 23.894 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.985 26.105 23.063 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.576 27.014 24.918 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.018 27.526 25.771 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.069 28.558 23.060 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.999 29.428 24.579 1.00 0.00 H new ATOM 0 HE ARG A 13 16.378 28.942 22.899 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.262 30.320 25.979 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.807 31.146 26.212 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.241 29.992 23.320 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.408 30.970 24.783 1.00 0.00 H new ATOM 213 N SER A 14 14.066 23.227 23.762 1.00 0.00 N ATOM 214 CA SER A 14 12.913 22.328 23.599 1.00 0.00 C ATOM 215 C SER A 14 12.820 21.268 24.716 1.00 0.00 C ATOM 216 O SER A 14 11.734 20.775 25.021 1.00 0.00 O ATOM 217 CB SER A 14 12.983 21.660 22.221 1.00 0.00 C ATOM 218 OG SER A 14 11.679 21.478 21.696 1.00 0.00 O ATOM 0 H SER A 14 14.819 23.048 23.098 1.00 0.00 H new ATOM 0 HA SER A 14 12.008 22.930 23.674 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.574 22.274 21.541 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.488 20.697 22.301 1.00 0.00 H new ATOM 0 HG SER A 14 11.737 21.052 20.815 1.00 0.00 H new ATOM 224 N LEU A 15 13.947 20.952 25.367 1.00 0.00 N ATOM 225 CA LEU A 15 14.029 20.081 26.552 1.00 0.00 C ATOM 226 C LEU A 15 13.859 20.849 27.881 1.00 0.00 C ATOM 227 O LEU A 15 13.567 20.234 28.912 1.00 0.00 O ATOM 228 CB LEU A 15 15.383 19.338 26.546 1.00 0.00 C ATOM 229 CG LEU A 15 15.764 18.621 25.237 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.128 17.949 25.393 1.00 0.00 C ATOM 231 CD2 LEU A 15 14.740 17.559 24.834 1.00 0.00 C ATOM 0 H LEU A 15 14.858 21.306 25.076 1.00 0.00 H new ATOM 0 HA LEU A 15 13.202 19.374 26.491 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.168 20.056 26.783 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.372 18.601 27.349 1.00 0.00 H new ATOM 0 HG LEU A 15 15.792 19.380 24.455 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.393 17.443 24.464 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.881 18.703 25.623 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.084 17.221 26.203 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.055 17.083 23.905 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.667 16.807 25.620 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.767 18.028 24.689 1.00 0.00 H new ATOM 243 N GLY A 16 14.059 22.174 27.868 1.00 0.00 N ATOM 244 CA GLY A 16 13.996 23.057 29.040 1.00 0.00 C ATOM 245 C GLY A 16 15.351 23.386 29.693 1.00 0.00 C ATOM 246 O GLY A 16 15.384 23.687 30.890 1.00 0.00 O ATOM 0 H GLY A 16 14.277 22.679 27.009 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.518 23.991 28.745 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.354 22.593 29.789 1.00 0.00 H new ATOM 250 N LEU A 17 16.466 23.298 28.956 1.00 0.00 N ATOM 251 CA LEU A 17 17.831 23.592 29.419 1.00 0.00 C ATOM 252 C LEU A 17 18.645 24.358 28.347 1.00 0.00 C ATOM 253 O LEU A 17 18.157 24.630 27.250 1.00 0.00 O ATOM 254 CB LEU A 17 18.500 22.298 29.933 1.00 0.00 C ATOM 255 CG LEU A 17 18.298 21.003 29.119 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.506 20.093 29.324 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.095 20.182 29.593 1.00 0.00 C ATOM 0 H LEU A 17 16.442 23.008 27.979 1.00 0.00 H new ATOM 0 HA LEU A 17 17.792 24.275 30.267 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.572 22.483 30.005 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.139 22.115 30.945 1.00 0.00 H new ATOM 0 HG LEU A 17 18.152 21.315 28.085 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.371 19.175 28.752 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.408 20.603 28.985 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.603 19.850 30.382 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.004 19.284 28.983 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.236 19.899 30.636 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.187 20.778 29.498 1.00 0.00 H new ATOM 269 N LEU A 18 19.866 24.787 28.680 1.00 0.00 N ATOM 270 CA LEU A 18 20.759 25.562 27.808 1.00 0.00 C ATOM 271 C LEU A 18 21.667 24.651 26.971 1.00 0.00 C ATOM 272 O LEU A 18 21.846 23.481 27.307 1.00 0.00 O ATOM 273 CB LEU A 18 21.639 26.516 28.636 1.00 0.00 C ATOM 274 CG LEU A 18 20.970 27.659 29.410 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.154 28.591 28.519 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.108 27.183 30.580 1.00 0.00 C ATOM 0 H LEU A 18 20.276 24.599 29.595 1.00 0.00 H new ATOM 0 HA LEU A 18 20.122 26.137 27.136 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.194 25.912 29.354 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.370 26.960 27.960 1.00 0.00 H new ATOM 0 HG LEU A 18 21.808 28.223 29.819 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.707 29.377 29.127 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.805 29.039 27.768 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.366 28.023 28.024 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.667 28.045 31.081 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.315 26.534 30.208 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.727 26.630 31.287 1.00 0.00 H new ATOM 288 N GLY A 19 22.290 25.195 25.923 1.00 0.00 N ATOM 289 CA GLY A 19 23.342 24.542 25.125 1.00 0.00 C ATOM 290 C GLY A 19 24.732 25.176 25.294 1.00 0.00 C ATOM 291 O GLY A 19 24.841 26.382 25.549 1.00 0.00 O ATOM 0 H GLY A 19 22.072 26.135 25.591 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.396 23.490 25.404 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.062 24.578 24.072 1.00 0.00 H new ATOM 295 N LYS A 20 25.806 24.385 25.139 1.00 0.00 N ATOM 296 CA LYS A 20 27.211 24.852 25.128 1.00 0.00 C ATOM 297 C LYS A 20 28.101 24.035 24.180 1.00 0.00 C ATOM 298 O LYS A 20 28.066 22.803 24.181 1.00 0.00 O ATOM 299 CB LYS A 20 27.758 24.955 26.571 1.00 0.00 C ATOM 300 CG LYS A 20 28.036 23.613 27.273 1.00 0.00 C ATOM 301 CD LYS A 20 29.499 23.160 27.142 1.00 0.00 C ATOM 302 CE LYS A 20 30.395 23.854 28.179 1.00 0.00 C ATOM 303 NZ LYS A 20 31.778 23.325 28.150 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.724 23.376 25.014 1.00 0.00 H new ATOM 0 HA LYS A 20 27.231 25.859 24.711 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.682 25.532 26.550 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.044 25.518 27.172 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.782 23.702 28.329 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.385 22.847 26.852 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.560 22.079 27.271 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.862 23.382 26.138 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.412 24.927 27.986 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.973 23.716 29.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.353 23.817 28.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.764 22.306 28.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.189 23.479 27.207 1.00 0.00 H new ATOM 317 N CYS A 21 28.908 24.718 23.364 1.00 0.00 N ATOM 318 CA CYS A 21 29.867 24.082 22.455 1.00 0.00 C ATOM 319 C CYS A 21 31.073 23.517 23.228 1.00 0.00 C ATOM 320 O CYS A 21 31.632 24.183 24.103 1.00 0.00 O ATOM 321 CB CYS A 21 30.279 25.073 21.355 1.00 0.00 C ATOM 322 SG CYS A 21 31.729 24.611 20.368 1.00 0.00 S ATOM 0 H CYS A 21 28.915 25.737 23.315 1.00 0.00 H new ATOM 0 HA CYS A 21 29.391 23.230 21.969 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.434 25.208 20.680 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.474 26.040 21.819 1.00 0.00 H new ATOM 327 N ILE A 22 31.469 22.285 22.893 1.00 0.00 N ATOM 328 CA ILE A 22 32.611 21.545 23.459 1.00 0.00 C ATOM 329 C ILE A 22 33.930 21.942 22.772 1.00 0.00 C ATOM 330 O ILE A 22 34.972 22.061 23.416 1.00 0.00 O ATOM 331 CB ILE A 22 32.366 20.019 23.311 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.974 19.551 23.801 1.00 0.00 C ATOM 333 CG2 ILE A 22 33.473 19.206 24.007 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.690 19.822 25.280 1.00 0.00 C ATOM 0 H ILE A 22 30.977 21.744 22.181 1.00 0.00 H new ATOM 0 HA ILE A 22 32.697 21.799 24.515 1.00 0.00 H new ATOM 0 HB ILE A 22 32.394 19.829 22.238 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.209 20.045 23.202 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.881 18.481 23.618 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.273 18.141 23.886 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.437 19.448 23.560 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.493 19.453 25.068 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.693 19.460 25.531 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.429 19.305 25.893 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.746 20.894 25.471 1.00 0.00 H new ATOM 346 N GLY A 23 33.872 22.167 21.457 1.00 0.00 N ATOM 347 CA GLY A 23 34.991 22.532 20.582 1.00 0.00 C ATOM 348 C GLY A 23 34.657 22.172 19.136 1.00 0.00 C ATOM 349 O GLY A 23 34.605 23.036 18.264 1.00 0.00 O ATOM 0 H GLY A 23 32.993 22.095 20.944 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.194 23.600 20.663 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.895 22.011 20.896 1.00 0.00 H new ATOM 353 N GLU A 24 34.341 20.896 18.918 1.00 0.00 N ATOM 354 CA GLU A 24 33.763 20.347 17.688 1.00 0.00 C ATOM 355 C GLU A 24 32.267 20.037 17.896 1.00 0.00 C ATOM 356 O GLU A 24 31.425 20.415 17.079 1.00 0.00 O ATOM 357 CB GLU A 24 34.523 19.071 17.265 1.00 0.00 C ATOM 358 CG GLU A 24 36.037 19.243 17.029 1.00 0.00 C ATOM 359 CD GLU A 24 36.921 19.204 18.290 1.00 0.00 C ATOM 360 OE1 GLU A 24 38.077 19.694 18.226 1.00 0.00 O ATOM 361 OE2 GLU A 24 36.509 18.652 19.339 1.00 0.00 O1- ATOM 0 H GLU A 24 34.488 20.180 19.629 1.00 0.00 H new ATOM 0 HA GLU A 24 33.858 21.087 16.894 1.00 0.00 H new ATOM 0 HB2 GLU A 24 34.377 18.312 18.033 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.072 18.688 16.349 1.00 0.00 H new ATOM 0 HG2 GLU A 24 36.371 18.459 16.350 1.00 0.00 H new ATOM 0 HG3 GLU A 24 36.201 20.194 16.523 1.00 0.00 H new ATOM 368 N ALA A 25 31.937 19.395 19.021 1.00 0.00 N ATOM 369 CA ALA A 25 30.584 19.003 19.418 1.00 0.00 C ATOM 370 C ALA A 25 29.839 20.090 20.224 1.00 0.00 C ATOM 371 O ALA A 25 30.393 21.145 20.546 1.00 0.00 O ATOM 372 CB ALA A 25 30.715 17.696 20.215 1.00 0.00 C ATOM 0 H ALA A 25 32.638 19.123 19.710 1.00 0.00 H new ATOM 0 HA ALA A 25 29.973 18.863 18.526 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.727 17.364 20.534 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.170 16.931 19.586 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.341 17.865 21.091 1.00 0.00 H new ATOM 378 N CYS A 26 28.590 19.808 20.611 1.00 0.00 N ATOM 379 CA CYS A 26 27.797 20.602 21.557 1.00 0.00 C ATOM 380 C CYS A 26 26.916 19.705 22.441 1.00 0.00 C ATOM 381 O CYS A 26 26.404 18.687 21.967 1.00 0.00 O ATOM 382 CB CYS A 26 26.969 21.641 20.795 1.00 0.00 C ATOM 383 SG CYS A 26 25.889 22.677 21.826 1.00 0.00 S ATOM 0 H CYS A 26 28.086 18.993 20.262 1.00 0.00 H new ATOM 0 HA CYS A 26 28.475 21.130 22.227 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.649 22.290 20.243 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.354 21.123 20.059 1.00 0.00 H new ATOM 388 N LYS A 27 26.727 20.089 23.710 1.00 0.00 N ATOM 389 CA LYS A 27 25.892 19.386 24.703 1.00 0.00 C ATOM 390 C LYS A 27 24.957 20.361 25.422 1.00 0.00 C ATOM 391 O LYS A 27 25.243 21.557 25.500 1.00 0.00 O ATOM 392 CB LYS A 27 26.767 18.647 25.739 1.00 0.00 C ATOM 393 CG LYS A 27 27.702 17.561 25.181 1.00 0.00 C ATOM 394 CD LYS A 27 26.981 16.333 24.612 1.00 0.00 C ATOM 395 CE LYS A 27 28.051 15.301 24.232 1.00 0.00 C ATOM 396 NZ LYS A 27 27.479 14.094 23.592 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.165 20.927 24.091 1.00 0.00 H new ATOM 0 HA LYS A 27 25.291 18.654 24.164 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.373 19.385 26.265 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.110 18.188 26.478 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.320 17.999 24.398 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.375 17.236 25.974 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.293 15.918 25.348 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.387 16.608 23.740 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.769 15.761 23.553 1.00 0.00 H new ATOM 0 HE3 LYS A 27 28.601 15.007 25.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.244 13.430 23.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.813 13.636 24.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.977 14.367 22.723 1.00 0.00 H new ATOM 410 N CYS A 28 23.860 19.846 25.976 1.00 0.00 N ATOM 411 CA CYS A 28 22.927 20.615 26.799 1.00 0.00 C ATOM 412 C CYS A 28 23.233 20.505 28.310 1.00 0.00 C ATOM 413 O CYS A 28 23.598 19.428 28.798 1.00 0.00 O ATOM 414 CB CYS A 28 21.479 20.213 26.485 1.00 0.00 C ATOM 415 SG CYS A 28 20.994 20.168 24.739 1.00 0.00 S ATOM 0 H CYS A 28 23.590 18.869 25.864 1.00 0.00 H new ATOM 0 HA CYS A 28 23.058 21.666 26.542 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.302 19.225 26.911 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.816 20.906 27.002 1.00 0.00 H new ATOM 420 N VAL A 29 23.022 21.595 29.060 1.00 0.00 N ATOM 421 CA VAL A 29 23.168 21.714 30.529 1.00 0.00 C ATOM 422 C VAL A 29 22.136 22.704 31.110 1.00 0.00 C ATOM 423 O VAL A 29 21.805 23.686 30.453 1.00 0.00 O ATOM 424 CB VAL A 29 24.590 22.161 30.944 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.640 21.076 30.693 1.00 0.00 C ATOM 426 CG2 VAL A 29 25.055 23.466 30.279 1.00 0.00 C ATOM 0 H VAL A 29 22.726 22.475 28.637 1.00 0.00 H new ATOM 0 HA VAL A 29 22.990 20.719 30.936 1.00 0.00 H new ATOM 0 HB VAL A 29 24.504 22.345 32.015 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.620 21.440 31.001 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.387 20.185 31.267 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.662 20.829 29.631 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.060 23.711 30.622 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.061 23.341 29.196 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.374 24.274 30.547 1.00 0.00 H new ATOM 436 N PRO A 30 21.610 22.515 32.338 1.00 0.00 N ATOM 437 CA PRO A 30 20.514 23.338 32.887 1.00 0.00 C ATOM 438 C PRO A 30 20.899 24.748 33.389 1.00 0.00 C ATOM 439 O PRO A 30 20.038 25.477 33.891 1.00 0.00 O ATOM 440 CB PRO A 30 19.950 22.491 34.029 1.00 0.00 C ATOM 441 CG PRO A 30 21.148 21.683 34.520 1.00 0.00 C ATOM 442 CD PRO A 30 21.917 21.406 33.233 1.00 0.00 C ATOM 0 HA PRO A 30 19.805 23.564 32.091 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.538 23.115 34.822 1.00 0.00 H new ATOM 0 HB3 PRO A 30 19.146 21.841 33.684 1.00 0.00 H new ATOM 0 HG2 PRO A 30 21.748 22.244 35.237 1.00 0.00 H new ATOM 0 HG3 PRO A 30 20.840 20.761 35.014 1.00 0.00 H new ATOM 0 HD2 PRO A 30 22.988 21.343 33.424 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.615 20.455 32.794 1.00 0.00 H new ATOM 450 N TYR A 31 22.174 25.123 33.279 1.00 0.00 N ATOM 451 CA TYR A 31 22.809 26.299 33.908 1.00 0.00 C ATOM 452 C TYR A 31 22.644 27.642 33.171 1.00 0.00 C ATOM 453 O TYR A 31 23.400 27.923 32.207 1.00 0.00 O ATOM 454 CB TYR A 31 24.278 25.948 34.212 1.00 0.00 C ATOM 455 CG TYR A 31 24.482 24.622 34.930 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.351 23.653 34.388 1.00 0.00 C ATOM 457 CD2 TYR A 31 23.777 24.342 36.118 1.00 0.00 C ATOM 458 CE1 TYR A 31 25.494 22.397 35.013 1.00 0.00 C ATOM 459 CE2 TYR A 31 23.918 23.087 36.744 1.00 0.00 C ATOM 460 CZ TYR A 31 24.769 22.109 36.189 1.00 0.00 C ATOM 461 OH TYR A 31 24.881 20.898 36.791 1.00 0.00 O ATOM 462 OXT TYR A 31 21.810 28.460 33.632 1.00 0.00 O1- ATOM 0 H TYR A 31 22.836 24.588 32.717 1.00 0.00 H new ATOM 0 HA TYR A 31 22.265 26.498 34.831 1.00 0.00 H new ATOM 0 HB2 TYR A 31 24.833 25.926 33.274 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.709 26.744 34.819 1.00 0.00 H new ATOM 0 HD1 TYR A 31 25.910 23.874 33.490 1.00 0.00 H new ATOM 0 HD2 TYR A 31 23.128 25.090 36.549 1.00 0.00 H new ATOM 0 HE1 TYR A 31 26.158 21.656 34.592 1.00 0.00 H new ATOM 0 HE2 TYR A 31 23.373 22.874 37.651 1.00 0.00 H new ATOM 0 HH TYR A 31 24.312 20.875 37.589 1.00 0.00 H new