USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.2 (180deg=-0.2) USER MOD Single : A 2 SER OG : rot 4:sc= 0.782 USER MOD Single : A 7 THR OG1 : rot 152:sc= 0.728 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 79:sc= 1.18 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00158 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0.864 (180deg=0.768) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.831 8.998 -0.036 1.00 0.00 N ATOM 2 CA GLY A 1 5.033 9.871 -0.879 1.00 0.00 C ATOM 3 C GLY A 1 4.691 9.255 -2.227 1.00 0.00 C ATOM 4 O GLY A 1 3.761 9.699 -2.897 1.00 0.00 O ATOM 0 H2 GLY A 1 6.030 9.474 0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.110 10.124 -0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.574 10.804 -1.040 1.00 0.00 H new ATOM 8 N SER A 2 5.441 8.239 -2.629 1.00 0.00 N ATOM 9 CA SER A 2 5.210 7.580 -3.906 1.00 0.00 C ATOM 10 C SER A 2 4.391 6.304 -3.726 1.00 0.00 C ATOM 11 O SER A 2 4.161 5.860 -2.603 1.00 0.00 O ATOM 12 CB SER A 2 6.551 7.273 -4.579 1.00 0.00 C ATOM 13 OG SER A 2 7.431 6.591 -3.699 1.00 0.00 O ATOM 0 H SER A 2 6.215 7.853 -2.089 1.00 0.00 H new ATOM 0 HA SER A 2 4.637 8.251 -4.546 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.382 6.666 -5.469 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.014 8.202 -4.910 1.00 0.00 H new ATOM 0 HG SER A 2 6.969 6.402 -2.856 1.00 0.00 H new ATOM 19 N LEU A 3 3.958 5.714 -4.832 1.00 0.00 N ATOM 20 CA LEU A 3 3.182 4.485 -4.776 1.00 0.00 C ATOM 21 C LEU A 3 4.089 3.321 -4.395 1.00 0.00 C ATOM 22 O LEU A 3 5.143 3.130 -4.995 1.00 0.00 O ATOM 23 CB LEU A 3 2.500 4.209 -6.118 1.00 0.00 C ATOM 24 CG LEU A 3 1.461 5.250 -6.545 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.889 4.902 -7.910 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.347 5.350 -5.510 1.00 0.00 C ATOM 0 H LEU A 3 4.130 6.065 -5.774 1.00 0.00 H new ATOM 0 HA LEU A 3 2.405 4.598 -4.019 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.266 4.145 -6.891 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.015 3.234 -6.068 1.00 0.00 H new ATOM 0 HG LEU A 3 1.954 6.220 -6.614 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.152 5.652 -8.198 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.692 4.881 -8.646 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.412 3.923 -7.866 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.382 6.095 -5.831 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.144 4.382 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.769 5.645 -4.549 1.00 0.00 H new ATOM 38 N CYS A 4 3.677 2.565 -3.391 1.00 0.00 N ATOM 39 CA CYS A 4 4.453 1.427 -2.913 1.00 0.00 C ATOM 40 C CYS A 4 4.513 0.327 -3.968 1.00 0.00 C ATOM 41 O CYS A 4 5.579 -0.201 -4.271 1.00 0.00 O ATOM 42 CB CYS A 4 3.827 0.895 -1.624 1.00 0.00 C ATOM 43 SG CYS A 4 4.715 -0.483 -0.836 1.00 0.00 S ATOM 0 H CYS A 4 2.804 2.718 -2.887 1.00 0.00 H new ATOM 0 HA CYS A 4 5.474 1.753 -2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.756 1.715 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.809 0.572 -1.841 1.00 0.00 H new ATOM 48 N GLY A 5 3.358 -0.006 -4.528 1.00 0.00 N ATOM 49 CA GLY A 5 3.299 -1.036 -5.543 1.00 0.00 C ATOM 50 C GLY A 5 2.191 -2.024 -5.272 1.00 0.00 C ATOM 51 O GLY A 5 1.450 -2.405 -6.178 1.00 0.00 O ATOM 0 H GLY A 5 2.461 0.420 -4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.146 -0.576 -6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.253 -1.561 -5.584 1.00 0.00 H new ATOM 55 N ASP A 6 2.075 -2.433 -4.017 1.00 0.00 N ATOM 56 CA ASP A 6 1.050 -3.388 -3.621 1.00 0.00 C ATOM 57 C ASP A 6 -0.241 -2.667 -3.268 1.00 0.00 C ATOM 58 O ASP A 6 -0.225 -1.534 -2.761 1.00 0.00 O ATOM 59 CB ASP A 6 1.488 -4.218 -2.407 1.00 0.00 C ATOM 60 CG ASP A 6 2.861 -4.844 -2.545 1.00 0.00 C ATOM 61 OD1 ASP A 6 3.124 -5.491 -3.578 1.00 0.00 O ATOM 62 OD2 ASP A 6 3.670 -4.703 -1.597 1.00 0.00 O ATOM 0 H ASP A 6 2.677 -2.119 -3.256 1.00 0.00 H new ATOM 0 HA ASP A 6 0.892 -4.054 -4.470 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.479 -3.581 -1.523 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.756 -5.008 -2.238 1.00 0.00 H new ATOM 67 N THR A 7 -1.356 -3.330 -3.516 1.00 0.00 N ATOM 68 CA THR A 7 -2.657 -2.780 -3.203 1.00 0.00 C ATOM 69 C THR A 7 -3.068 -3.217 -1.803 1.00 0.00 C ATOM 70 O THR A 7 -2.813 -4.350 -1.402 1.00 0.00 O ATOM 71 CB THR A 7 -3.717 -3.216 -4.225 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.606 -4.623 -4.478 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.563 -2.448 -5.528 1.00 0.00 C ATOM 0 H THR A 7 -1.383 -4.259 -3.937 1.00 0.00 H new ATOM 0 HA THR A 7 -2.587 -1.693 -3.246 1.00 0.00 H new ATOM 0 HB THR A 7 -4.701 -2.998 -3.809 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.480 -4.978 -4.743 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.325 -2.775 -6.235 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.679 -1.381 -5.337 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.575 -2.637 -5.947 1.00 0.00 H new ATOM 81 N CYS A 8 -3.683 -2.324 -1.053 1.00 0.00 N ATOM 82 CA CYS A 8 -4.084 -2.648 0.309 1.00 0.00 C ATOM 83 C CYS A 8 -5.589 -2.874 0.413 1.00 0.00 C ATOM 84 O CYS A 8 -6.203 -2.583 1.435 1.00 0.00 O ATOM 85 CB CYS A 8 -3.637 -1.543 1.272 1.00 0.00 C ATOM 86 SG CYS A 8 -3.593 -2.051 3.023 1.00 0.00 S ATOM 0 H CYS A 8 -3.916 -1.378 -1.355 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.592 -3.580 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.644 -1.201 0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.310 -0.692 1.169 1.00 0.00 H new ATOM 91 N PHE A 9 -6.189 -3.408 -0.642 1.00 0.00 N ATOM 92 CA PHE A 9 -7.609 -3.678 -0.624 1.00 0.00 C ATOM 93 C PHE A 9 -7.853 -5.128 -0.218 1.00 0.00 C ATOM 94 O PHE A 9 -8.961 -5.503 0.154 1.00 0.00 O ATOM 95 CB PHE A 9 -8.245 -3.345 -1.983 1.00 0.00 C ATOM 96 CG PHE A 9 -7.925 -4.288 -3.114 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.553 -5.521 -3.216 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.023 -3.921 -4.094 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.276 -6.371 -4.270 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.745 -4.764 -5.153 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.371 -5.992 -5.240 1.00 0.00 C ATOM 0 H PHE A 9 -5.715 -3.659 -1.510 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.088 -3.036 0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.327 -3.315 -1.857 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.930 -2.343 -2.273 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.267 -5.820 -2.463 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.529 -2.963 -4.032 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.767 -7.331 -4.334 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.039 -4.463 -5.912 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.153 -6.654 -6.065 1.00 0.00 H new ATOM 111 N VAL A 10 -6.796 -5.936 -0.297 1.00 0.00 N ATOM 112 CA VAL A 10 -6.880 -7.347 0.061 1.00 0.00 C ATOM 113 C VAL A 10 -6.681 -7.541 1.561 1.00 0.00 C ATOM 114 O VAL A 10 -7.584 -7.983 2.267 1.00 0.00 O ATOM 115 CB VAL A 10 -5.825 -8.187 -0.695 1.00 0.00 C ATOM 116 CG1 VAL A 10 -6.018 -9.671 -0.420 1.00 0.00 C ATOM 117 CG2 VAL A 10 -5.874 -7.907 -2.188 1.00 0.00 C ATOM 0 H VAL A 10 -5.872 -5.635 -0.606 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.876 -7.687 -0.224 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.840 -7.897 -0.329 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.265 -10.243 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.917 -9.859 0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.011 -9.976 -0.749 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.122 -8.511 -2.696 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.862 -8.159 -2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.673 -6.851 -2.367 1.00 0.00 H new ATOM 127 N LEU A 11 -5.487 -7.210 2.036 1.00 0.00 N ATOM 128 CA LEU A 11 -5.161 -7.348 3.452 1.00 0.00 C ATOM 129 C LEU A 11 -4.089 -6.335 3.842 1.00 0.00 C ATOM 130 O LEU A 11 -4.218 -5.627 4.838 1.00 0.00 O ATOM 131 CB LEU A 11 -4.686 -8.783 3.743 1.00 0.00 C ATOM 132 CG LEU A 11 -4.808 -9.261 5.201 1.00 0.00 C ATOM 133 CD1 LEU A 11 -3.755 -8.615 6.091 1.00 0.00 C ATOM 134 CD2 LEU A 11 -6.204 -8.978 5.737 1.00 0.00 C ATOM 0 H LEU A 11 -4.727 -6.844 1.462 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.053 -7.151 4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.254 -9.466 3.111 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.641 -8.865 3.443 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.637 -10.337 5.213 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.871 -8.976 7.113 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.761 -8.874 5.726 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.877 -7.532 6.072 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.274 -9.322 6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.399 -7.906 5.698 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.941 -9.503 5.129 1.00 0.00 H new ATOM 146 N GLY A 12 -3.032 -6.277 3.043 1.00 0.00 N ATOM 147 CA GLY A 12 -1.948 -5.354 3.306 1.00 0.00 C ATOM 148 C GLY A 12 -0.951 -5.326 2.169 1.00 0.00 C ATOM 149 O GLY A 12 -1.318 -5.572 1.022 1.00 0.00 O ATOM 0 H GLY A 12 -2.907 -6.857 2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.351 -4.353 3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.441 -5.640 4.228 1.00 0.00 H new ATOM 153 N CYS A 13 0.307 -5.037 2.484 1.00 0.00 N ATOM 154 CA CYS A 13 1.357 -4.975 1.475 1.00 0.00 C ATOM 155 C CYS A 13 2.657 -5.558 2.019 1.00 0.00 C ATOM 156 O CYS A 13 2.767 -5.825 3.218 1.00 0.00 O ATOM 157 CB CYS A 13 1.558 -3.528 1.022 1.00 0.00 C ATOM 158 SG CYS A 13 0.061 -2.776 0.298 1.00 0.00 S ATOM 0 H CYS A 13 0.625 -4.841 3.433 1.00 0.00 H new ATOM 0 HA CYS A 13 1.056 -5.571 0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.879 -2.930 1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.363 -3.494 0.288 1.00 0.00 H new ATOM 163 N ASN A 14 3.622 -5.789 1.132 1.00 0.00 N ATOM 164 CA ASN A 14 4.899 -6.380 1.514 1.00 0.00 C ATOM 165 C ASN A 14 5.750 -5.458 2.387 1.00 0.00 C ATOM 166 O ASN A 14 6.173 -5.852 3.476 1.00 0.00 O ATOM 167 CB ASN A 14 5.687 -6.796 0.268 1.00 0.00 C ATOM 168 CG ASN A 14 5.214 -8.122 -0.300 1.00 0.00 C ATOM 169 OD1 ASN A 14 4.032 -8.312 -0.576 1.00 0.00 O ATOM 170 ND2 ASN A 14 6.138 -9.054 -0.480 1.00 0.00 N ATOM 0 H ASN A 14 3.541 -5.574 0.138 1.00 0.00 H new ATOM 0 HA ASN A 14 4.666 -7.259 2.115 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.591 -6.023 -0.494 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.745 -6.868 0.518 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.877 -9.964 -0.859 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.110 -8.861 -0.240 1.00 0.00 H new ATOM 177 N ASP A 15 6.018 -4.245 1.915 1.00 0.00 N ATOM 178 CA ASP A 15 6.837 -3.304 2.682 1.00 0.00 C ATOM 179 C ASP A 15 6.049 -2.769 3.877 1.00 0.00 C ATOM 180 O ASP A 15 4.905 -2.328 3.736 1.00 0.00 O ATOM 181 CB ASP A 15 7.325 -2.149 1.796 1.00 0.00 C ATOM 182 CG ASP A 15 8.473 -1.366 2.420 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.365 -0.971 3.599 1.00 0.00 O ATOM 184 OD2 ASP A 15 9.481 -1.130 1.725 1.00 0.00 O ATOM 0 H ASP A 15 5.687 -3.891 1.018 1.00 0.00 H new ATOM 0 HA ASP A 15 7.714 -3.836 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.645 -2.547 0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.494 -1.471 1.601 1.00 0.00 H new ATOM 189 N SER A 16 6.665 -2.825 5.051 1.00 0.00 N ATOM 190 CA SER A 16 6.037 -2.369 6.287 1.00 0.00 C ATOM 191 C SER A 16 6.019 -0.844 6.397 1.00 0.00 C ATOM 192 O SER A 16 5.320 -0.283 7.240 1.00 0.00 O ATOM 193 CB SER A 16 6.771 -2.972 7.483 1.00 0.00 C ATOM 194 OG SER A 16 6.897 -4.377 7.339 1.00 0.00 O ATOM 0 H SER A 16 7.611 -3.186 5.174 1.00 0.00 H new ATOM 0 HA SER A 16 5.000 -2.704 6.278 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.759 -2.521 7.574 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.230 -2.743 8.401 1.00 0.00 H new ATOM 0 HG SER A 16 7.371 -4.744 8.114 1.00 0.00 H new ATOM 200 N SER A 17 6.793 -0.181 5.554 1.00 0.00 N ATOM 201 CA SER A 17 6.868 1.274 5.570 1.00 0.00 C ATOM 202 C SER A 17 5.793 1.869 4.671 1.00 0.00 C ATOM 203 O SER A 17 5.627 3.088 4.595 1.00 0.00 O ATOM 204 CB SER A 17 8.247 1.735 5.097 1.00 0.00 C ATOM 205 OG SER A 17 9.246 0.791 5.441 1.00 0.00 O ATOM 0 H SER A 17 7.380 -0.626 4.848 1.00 0.00 H new ATOM 0 HA SER A 17 6.706 1.618 6.592 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.235 1.879 4.017 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.485 2.700 5.545 1.00 0.00 H new ATOM 0 HG SER A 17 9.220 0.042 4.810 1.00 0.00 H new ATOM 211 N CYS A 18 5.065 1.003 3.987 1.00 0.00 N ATOM 212 CA CYS A 18 4.013 1.440 3.092 1.00 0.00 C ATOM 213 C CYS A 18 2.696 1.579 3.843 1.00 0.00 C ATOM 214 O CYS A 18 2.192 0.620 4.424 1.00 0.00 O ATOM 215 CB CYS A 18 3.873 0.455 1.933 1.00 0.00 C ATOM 216 SG CYS A 18 5.371 0.324 0.905 1.00 0.00 S ATOM 0 H CYS A 18 5.185 -0.009 4.036 1.00 0.00 H new ATOM 0 HA CYS A 18 4.277 2.418 2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.628 -0.530 2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.037 0.762 1.305 1.00 0.00 H new ATOM 221 N SER A 19 2.149 2.786 3.827 1.00 0.00 N ATOM 222 CA SER A 19 0.896 3.064 4.502 1.00 0.00 C ATOM 223 C SER A 19 -0.272 2.511 3.700 1.00 0.00 C ATOM 224 O SER A 19 -0.270 2.553 2.467 1.00 0.00 O ATOM 225 CB SER A 19 0.731 4.563 4.703 1.00 0.00 C ATOM 226 OG SER A 19 1.978 5.172 4.994 1.00 0.00 O ATOM 0 H SER A 19 2.558 3.590 3.351 1.00 0.00 H new ATOM 0 HA SER A 19 0.910 2.577 5.477 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.303 5.010 3.805 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.031 4.750 5.517 1.00 0.00 H new ATOM 0 HG SER A 19 1.850 6.136 5.118 1.00 0.00 H new ATOM 232 N CYS A 20 -1.257 1.992 4.408 1.00 0.00 N ATOM 233 CA CYS A 20 -2.438 1.413 3.784 1.00 0.00 C ATOM 234 C CYS A 20 -3.434 2.496 3.374 1.00 0.00 C ATOM 235 O CYS A 20 -4.473 2.676 4.008 1.00 0.00 O ATOM 236 CB CYS A 20 -3.099 0.410 4.735 1.00 0.00 C ATOM 237 SG CYS A 20 -4.487 -0.516 4.004 1.00 0.00 S ATOM 0 H CYS A 20 -1.264 1.958 5.427 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.123 0.890 2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.345 -0.299 5.077 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.457 0.944 5.615 1.00 0.00 H new ATOM 242 N ASN A 21 -3.120 3.206 2.302 1.00 0.00 N ATOM 243 CA ASN A 21 -3.998 4.251 1.793 1.00 0.00 C ATOM 244 C ASN A 21 -4.976 3.625 0.810 1.00 0.00 C ATOM 245 O ASN A 21 -4.781 3.700 -0.403 1.00 0.00 O ATOM 246 CB ASN A 21 -3.187 5.356 1.107 1.00 0.00 C ATOM 247 CG ASN A 21 -4.043 6.547 0.715 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.593 7.239 1.569 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.164 6.792 -0.581 1.00 0.00 N ATOM 0 H ASN A 21 -2.262 3.078 1.766 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.542 4.705 2.621 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.393 5.688 1.776 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.706 4.950 0.217 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.729 7.578 -0.901 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.692 6.194 -1.259 1.00 0.00 H new ATOM 256 N TYR A 22 -5.995 2.965 1.362 1.00 0.00 N ATOM 257 CA TYR A 22 -7.012 2.254 0.587 1.00 0.00 C ATOM 258 C TYR A 22 -7.324 2.928 -0.750 1.00 0.00 C ATOM 259 O TYR A 22 -7.592 4.127 -0.808 1.00 0.00 O ATOM 260 CB TYR A 22 -8.301 2.127 1.402 1.00 0.00 C ATOM 261 CG TYR A 22 -8.185 1.237 2.622 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.580 1.694 3.787 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.695 -0.055 2.612 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.485 0.889 4.905 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.604 -0.867 3.727 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.997 -0.391 4.870 1.00 0.00 C ATOM 267 OH TYR A 22 -7.906 -1.196 5.983 1.00 0.00 O ATOM 0 H TYR A 22 -6.139 2.909 2.370 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.602 1.268 0.367 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.614 3.121 1.721 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.088 1.737 0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.177 2.696 3.818 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.170 -0.431 1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.012 1.260 5.802 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.006 -1.869 3.703 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.316 -2.065 5.792 1.00 0.00 H new ATOM 277 N PRO A 23 -7.278 2.155 -1.851 1.00 0.00 N ATOM 278 CA PRO A 23 -6.969 0.730 -1.839 1.00 0.00 C ATOM 279 C PRO A 23 -5.522 0.391 -2.241 1.00 0.00 C ATOM 280 O PRO A 23 -5.259 -0.711 -2.721 1.00 0.00 O ATOM 281 CB PRO A 23 -7.933 0.225 -2.909 1.00 0.00 C ATOM 282 CG PRO A 23 -8.011 1.338 -3.915 1.00 0.00 C ATOM 283 CD PRO A 23 -7.553 2.605 -3.220 1.00 0.00 C ATOM 0 HA PRO A 23 -7.068 0.294 -0.845 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.569 -0.696 -3.366 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.913 0.005 -2.486 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.379 1.122 -4.777 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.030 1.450 -4.286 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.665 3.025 -3.692 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.322 3.378 -3.243 1.00 0.00 H new ATOM 291 N ILE A 24 -4.584 1.317 -2.054 1.00 0.00 N ATOM 292 CA ILE A 24 -3.186 1.059 -2.425 1.00 0.00 C ATOM 293 C ILE A 24 -2.219 1.548 -1.350 1.00 0.00 C ATOM 294 O ILE A 24 -2.513 2.477 -0.612 1.00 0.00 O ATOM 295 CB ILE A 24 -2.786 1.714 -3.780 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.767 3.253 -3.692 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.707 1.253 -4.901 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.135 3.905 -3.640 1.00 0.00 C ATOM 0 H ILE A 24 -4.757 2.240 -1.655 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.114 -0.024 -2.527 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.772 1.386 -4.008 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.207 3.545 -2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.226 3.645 -4.553 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.406 1.725 -5.836 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.641 0.170 -5.004 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.734 1.534 -4.667 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.020 4.987 -3.579 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.694 3.649 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.675 3.548 -2.763 1.00 0.00 H new ATOM 310 N CYS A 25 -1.060 0.926 -1.262 1.00 0.00 N ATOM 311 CA CYS A 25 -0.080 1.336 -0.271 1.00 0.00 C ATOM 312 C CYS A 25 0.823 2.433 -0.818 1.00 0.00 C ATOM 313 O CYS A 25 1.220 2.405 -1.985 1.00 0.00 O ATOM 314 CB CYS A 25 0.762 0.151 0.193 1.00 0.00 C ATOM 315 SG CYS A 25 -0.130 -1.011 1.269 1.00 0.00 S ATOM 0 H CYS A 25 -0.775 0.146 -1.854 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.627 1.729 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.128 -0.387 -0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.636 0.526 0.725 1.00 0.00 H new ATOM 320 N VAL A 26 1.145 3.393 0.033 1.00 0.00 N ATOM 321 CA VAL A 26 2.011 4.499 -0.345 1.00 0.00 C ATOM 322 C VAL A 26 3.275 4.473 0.502 1.00 0.00 C ATOM 323 O VAL A 26 3.240 4.060 1.660 1.00 0.00 O ATOM 324 CB VAL A 26 1.307 5.868 -0.198 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.177 5.998 -1.208 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.780 6.065 1.217 1.00 0.00 C ATOM 0 H VAL A 26 0.817 3.429 0.998 1.00 0.00 H new ATOM 0 HA VAL A 26 2.265 4.374 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 26 2.043 6.647 -0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.307 6.968 -1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.580 5.914 -2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.553 5.206 -1.042 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.290 7.036 1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.063 5.278 1.451 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.609 6.022 1.923 1.00 0.00 H new ATOM 336 N LYS A 27 4.386 4.894 -0.073 1.00 0.00 N ATOM 337 CA LYS A 27 5.650 4.896 0.638 1.00 0.00 C ATOM 338 C LYS A 27 6.510 6.047 0.148 1.00 0.00 C ATOM 339 O LYS A 27 6.689 6.222 -1.059 1.00 0.00 O ATOM 340 CB LYS A 27 6.379 3.566 0.419 1.00 0.00 C ATOM 341 CG LYS A 27 7.620 3.402 1.279 1.00 0.00 C ATOM 342 CD LYS A 27 8.443 2.197 0.856 1.00 0.00 C ATOM 343 CE LYS A 27 9.722 2.082 1.671 1.00 0.00 C ATOM 344 NZ LYS A 27 10.581 3.291 1.536 1.00 0.00 N ATOM 0 H LYS A 27 4.438 5.239 -1.031 1.00 0.00 H new ATOM 0 HA LYS A 27 5.460 5.020 1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.692 2.746 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.662 3.485 -0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.231 4.302 1.211 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.327 3.294 2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.851 1.290 0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.691 2.278 -0.202 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.470 1.932 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.280 1.203 1.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.486 3.130 2.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.759 3.480 0.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.099 4.109 1.961 1.00 0.00 H new ATOM 358 N ASP A 28 7.027 6.827 1.092 1.00 0.00 N ATOM 359 CA ASP A 28 7.876 7.979 0.783 1.00 0.00 C ATOM 360 C ASP A 28 7.156 8.938 -0.164 1.00 0.00 C ATOM 361 O ASP A 28 7.776 9.605 -0.989 1.00 0.00 O ATOM 362 CB ASP A 28 9.212 7.523 0.172 1.00 0.00 C ATOM 363 CG ASP A 28 10.054 6.687 1.125 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.549 5.659 1.632 1.00 0.00 O ATOM 365 OD2 ASP A 28 11.226 7.032 1.352 1.00 0.00 O ATOM 0 H ASP A 28 6.872 6.682 2.090 1.00 0.00 H new ATOM 0 HA ASP A 28 8.087 8.505 1.714 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.013 6.944 -0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.783 8.400 -0.132 1.00 0.00 H new