USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 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 Set 1.1: A 18 SER OG : rot 180:sc= -1.04 USER MOD Set 1.2: A 22 ASN : amide:sc= 0.469 X(o=-0.57,f=-0.56) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0.563 (180deg=0.563) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0443 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.449 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 0.658 (180deg=0.649) USER MOD Single : A 27 GLN : amide:sc= -0.653 K(o=-0.65,f=-4.7!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.178 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.291 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -132:sc= -6.82! (180deg=-9.75!) USER MOD Single : A 45 HIS : no HE2:sc= -1.69 X(o=-1.7,f=-2.2) USER MOD Single : A 46 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.23) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 0.031 11.919 0.441 1.00 0.00 N ATOM 21 CA LYS A 2 0.482 11.545 -0.938 1.00 0.00 C ATOM 22 C LYS A 2 1.169 10.174 -0.909 1.00 0.00 C ATOM 23 O LYS A 2 1.743 9.778 0.091 1.00 0.00 O ATOM 24 CB LYS A 2 1.483 12.562 -1.502 1.00 0.00 C ATOM 25 CG LYS A 2 0.840 13.945 -1.689 1.00 0.00 C ATOM 26 CD LYS A 2 0.911 14.799 -0.413 1.00 0.00 C ATOM 27 CE LYS A 2 2.351 15.224 -0.104 1.00 0.00 C ATOM 28 NZ LYS A 2 2.420 15.858 1.246 1.00 0.00 N ATOM 0 HA LYS A 2 -0.404 11.524 -1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.336 12.645 -0.829 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.865 12.205 -2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.341 14.469 -2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.202 13.822 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.286 15.684 -0.531 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.508 14.234 0.428 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.010 14.357 -0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.702 15.924 -0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.400 16.143 1.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.805 16.696 1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.103 15.177 1.966 1.00 0.00 H new ATOM 42 N LEU A 3 1.111 9.457 -2.008 1.00 0.00 N ATOM 43 CA LEU A 3 1.744 8.101 -2.119 1.00 0.00 C ATOM 44 C LEU A 3 3.243 8.186 -1.798 1.00 0.00 C ATOM 45 O LEU A 3 3.738 7.426 -0.986 1.00 0.00 O ATOM 46 CB LEU A 3 1.597 7.578 -3.554 1.00 0.00 C ATOM 47 CG LEU A 3 1.133 6.120 -3.576 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.240 5.591 -5.009 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.006 5.245 -2.666 1.00 0.00 C ATOM 0 H LEU A 3 0.637 9.765 -2.857 1.00 0.00 H new ATOM 0 HA LEU A 3 1.248 7.433 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.882 8.197 -4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.551 7.665 -4.073 1.00 0.00 H new ATOM 0 HG LEU A 3 0.105 6.079 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.912 4.552 -5.039 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.609 6.190 -5.666 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.275 5.654 -5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.652 4.215 -2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.041 5.285 -3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.947 5.613 -1.642 1.00 0.00 H new ATOM 61 N ASP A 4 3.935 9.107 -2.438 1.00 0.00 N ATOM 62 CA ASP A 4 5.404 9.307 -2.227 1.00 0.00 C ATOM 63 C ASP A 4 5.673 9.673 -0.754 1.00 0.00 C ATOM 64 O ASP A 4 6.715 9.329 -0.217 1.00 0.00 O ATOM 65 CB ASP A 4 5.876 10.422 -3.172 1.00 0.00 C ATOM 66 CG ASP A 4 6.893 9.907 -4.201 1.00 0.00 C ATOM 67 OD1 ASP A 4 8.035 9.681 -3.838 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.513 9.749 -5.352 1.00 0.00 O ATOM 0 H ASP A 4 3.524 9.746 -3.119 1.00 0.00 H new ATOM 0 HA ASP A 4 5.954 8.392 -2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.017 10.846 -3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.325 11.226 -2.589 1.00 0.00 H new ATOM 73 N GLU A 5 4.740 10.352 -0.110 1.00 0.00 N ATOM 74 CA GLU A 5 4.859 10.766 1.321 1.00 0.00 C ATOM 75 C GLU A 5 4.759 9.516 2.207 1.00 0.00 C ATOM 76 O GLU A 5 5.605 9.292 3.052 1.00 0.00 O ATOM 77 CB GLU A 5 3.778 11.827 1.572 1.00 0.00 C ATOM 78 CG GLU A 5 2.665 11.438 2.550 1.00 0.00 C ATOM 79 CD GLU A 5 2.110 12.692 3.239 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.380 13.438 2.602 1.00 0.00 O ATOM 81 OE2 GLU A 5 2.425 12.892 4.399 1.00 0.00 O ATOM 0 H GLU A 5 3.866 10.644 -0.546 1.00 0.00 H new ATOM 0 HA GLU A 5 5.820 11.219 1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.263 12.729 1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.321 12.083 0.616 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.866 10.922 2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.051 10.744 3.296 1.00 0.00 H new ATOM 88 N ILE A 6 3.735 8.723 1.983 1.00 0.00 N ATOM 89 CA ILE A 6 3.467 7.449 2.725 1.00 0.00 C ATOM 90 C ILE A 6 4.703 6.537 2.614 1.00 0.00 C ATOM 91 O ILE A 6 5.037 5.831 3.549 1.00 0.00 O ATOM 92 CB ILE A 6 2.244 6.792 2.065 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.031 7.710 2.244 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.932 5.426 2.682 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.093 7.277 1.306 1.00 0.00 C ATOM 0 H ILE A 6 3.033 8.924 1.271 1.00 0.00 H new ATOM 0 HA ILE A 6 3.270 7.629 3.782 1.00 0.00 H new ATOM 0 HB ILE A 6 2.467 6.642 1.009 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.687 7.675 3.278 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.312 8.743 2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.061 4.994 2.189 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.788 4.764 2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.724 5.546 3.745 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.952 7.935 1.439 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.252 7.335 0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.383 6.251 1.534 1.00 0.00 H new ATOM 107 N ALA A 7 5.366 6.575 1.478 1.00 0.00 N ATOM 108 CA ALA A 7 6.590 5.754 1.235 1.00 0.00 C ATOM 109 C ALA A 7 7.725 6.296 2.115 1.00 0.00 C ATOM 110 O ALA A 7 8.451 5.522 2.705 1.00 0.00 O ATOM 111 CB ALA A 7 6.975 5.855 -0.244 1.00 0.00 C ATOM 0 H ALA A 7 5.096 7.161 0.688 1.00 0.00 H new ATOM 0 HA ALA A 7 6.405 4.709 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.868 5.258 -0.429 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.156 5.483 -0.859 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.176 6.896 -0.498 1.00 0.00 H new ATOM 117 N ARG A 8 7.866 7.602 2.205 1.00 0.00 N ATOM 118 CA ARG A 8 8.933 8.243 3.041 1.00 0.00 C ATOM 119 C ARG A 8 8.601 8.040 4.524 1.00 0.00 C ATOM 120 O ARG A 8 9.461 7.661 5.299 1.00 0.00 O ATOM 121 CB ARG A 8 9.011 9.747 2.743 1.00 0.00 C ATOM 122 CG ARG A 8 9.412 9.991 1.285 1.00 0.00 C ATOM 123 CD ARG A 8 10.816 10.604 1.216 1.00 0.00 C ATOM 124 NE ARG A 8 11.864 9.546 1.344 1.00 0.00 N ATOM 125 CZ ARG A 8 11.968 8.601 0.448 1.00 0.00 C ATOM 126 NH1 ARG A 8 12.432 8.885 -0.746 1.00 0.00 N ATOM 127 NH2 ARG A 8 11.608 7.381 0.759 1.00 0.00 N ATOM 0 H ARG A 8 7.266 8.267 1.718 1.00 0.00 H new ATOM 0 HA ARG A 8 9.893 7.784 2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.046 10.213 2.943 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.735 10.217 3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.390 9.052 0.732 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.693 10.658 0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.941 11.133 0.271 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.936 11.339 2.012 1.00 0.00 H new ATOM 0 HE ARG A 8 12.504 9.562 2.138 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.710 9.840 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.515 8.151 -1.449 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.251 7.177 1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.685 6.635 0.068 1.00 0.00 H new ATOM 141 N LEU A 9 7.364 8.287 4.892 1.00 0.00 N ATOM 142 CA LEU A 9 6.878 8.131 6.294 1.00 0.00 C ATOM 143 C LEU A 9 6.981 6.659 6.725 1.00 0.00 C ATOM 144 O LEU A 9 7.194 6.388 7.892 1.00 0.00 O ATOM 145 CB LEU A 9 5.419 8.599 6.340 1.00 0.00 C ATOM 146 CG LEU A 9 5.348 10.066 6.778 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.019 10.682 6.337 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.462 10.152 8.300 1.00 0.00 C ATOM 0 H LEU A 9 6.644 8.604 4.243 1.00 0.00 H new ATOM 0 HA LEU A 9 7.485 8.725 6.977 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.961 8.482 5.358 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.851 7.977 7.032 1.00 0.00 H new ATOM 0 HG LEU A 9 6.169 10.613 6.315 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.978 11.724 6.653 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.936 10.628 5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.195 10.133 6.792 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.411 11.196 8.610 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.643 9.597 8.758 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.413 9.725 8.618 1.00 0.00 H new ATOM 160 N ALA A 10 6.832 5.731 5.801 1.00 0.00 N ATOM 161 CA ALA A 10 6.913 4.270 6.112 1.00 0.00 C ATOM 162 C ALA A 10 8.358 3.769 5.978 1.00 0.00 C ATOM 163 O ALA A 10 8.858 3.103 6.867 1.00 0.00 O ATOM 164 CB ALA A 10 6.035 3.487 5.137 1.00 0.00 C ATOM 0 H ALA A 10 6.653 5.937 4.818 1.00 0.00 H new ATOM 0 HA ALA A 10 6.570 4.119 7.136 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.096 2.423 5.366 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.001 3.820 5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.380 3.659 4.118 1.00 0.00 H new ATOM 170 N GLY A 11 9.014 4.088 4.881 1.00 0.00 N ATOM 171 CA GLY A 11 10.426 3.665 4.625 1.00 0.00 C ATOM 172 C GLY A 11 10.633 2.951 3.279 1.00 0.00 C ATOM 173 O GLY A 11 11.450 2.048 3.201 1.00 0.00 O ATOM 0 H GLY A 11 8.609 4.645 4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.069 4.544 4.661 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.747 3.002 5.429 1.00 0.00 H new ATOM 177 N VAL A 12 9.925 3.347 2.246 1.00 0.00 N ATOM 178 CA VAL A 12 10.050 2.735 0.880 1.00 0.00 C ATOM 179 C VAL A 12 9.937 3.836 -0.198 1.00 0.00 C ATOM 180 O VAL A 12 10.239 4.990 0.070 1.00 0.00 O ATOM 181 CB VAL A 12 9.018 1.607 0.648 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.995 0.603 1.794 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.589 2.128 0.464 1.00 0.00 C ATOM 0 H VAL A 12 9.238 4.099 2.296 1.00 0.00 H new ATOM 0 HA VAL A 12 11.033 2.269 0.806 1.00 0.00 H new ATOM 0 HB VAL A 12 9.348 1.124 -0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.255 -0.170 1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.979 0.145 1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.734 1.114 2.721 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.913 1.288 0.305 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.284 2.676 1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.552 2.792 -0.400 1.00 0.00 H new ATOM 193 N SER A 13 9.508 3.495 -1.398 1.00 0.00 N ATOM 194 CA SER A 13 9.356 4.474 -2.517 1.00 0.00 C ATOM 195 C SER A 13 7.904 4.470 -3.021 1.00 0.00 C ATOM 196 O SER A 13 7.121 3.601 -2.663 1.00 0.00 O ATOM 197 CB SER A 13 10.314 4.100 -3.652 1.00 0.00 C ATOM 198 OG SER A 13 11.653 4.312 -3.221 1.00 0.00 O ATOM 0 H SER A 13 9.249 2.541 -1.649 1.00 0.00 H new ATOM 0 HA SER A 13 9.598 5.476 -2.161 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.171 3.057 -3.936 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.104 4.703 -4.535 1.00 0.00 H new ATOM 0 HG SER A 13 12.271 4.073 -3.943 1.00 0.00 H new ATOM 204 N ARG A 14 7.573 5.451 -3.837 1.00 0.00 N ATOM 205 CA ARG A 14 6.210 5.637 -4.434 1.00 0.00 C ATOM 206 C ARG A 14 5.421 4.334 -4.649 1.00 0.00 C ATOM 207 O ARG A 14 4.401 4.157 -4.011 1.00 0.00 O ATOM 208 CB ARG A 14 6.324 6.392 -5.764 1.00 0.00 C ATOM 209 CG ARG A 14 4.947 6.926 -6.169 1.00 0.00 C ATOM 210 CD ARG A 14 5.049 7.703 -7.483 1.00 0.00 C ATOM 211 NE ARG A 14 4.103 8.856 -7.452 1.00 0.00 N ATOM 212 CZ ARG A 14 4.339 9.922 -8.168 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.347 10.696 -7.859 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.563 10.200 -9.186 1.00 0.00 N ATOM 0 H ARG A 14 8.237 6.169 -4.126 1.00 0.00 H new ATOM 0 HA ARG A 14 5.644 6.213 -3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.031 7.216 -5.667 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.711 5.729 -6.538 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.246 6.099 -6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.554 7.573 -5.385 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.069 8.059 -7.629 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.816 7.050 -8.324 1.00 0.00 H new ATOM 0 HE ARG A 14 3.268 8.811 -6.869 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.942 10.465 -7.064 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.538 11.531 -8.414 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.781 9.586 -9.414 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.740 11.031 -9.751 1.00 0.00 H new ATOM 228 N THR A 15 5.855 3.445 -5.515 1.00 0.00 N ATOM 229 CA THR A 15 5.101 2.175 -5.749 1.00 0.00 C ATOM 230 C THR A 15 5.338 1.131 -4.661 1.00 0.00 C ATOM 231 O THR A 15 4.398 0.442 -4.319 1.00 0.00 O ATOM 232 CB THR A 15 5.409 1.518 -7.095 1.00 0.00 C ATOM 233 OG1 THR A 15 6.386 2.239 -7.838 1.00 0.00 O ATOM 234 CG2 THR A 15 4.115 1.403 -7.897 1.00 0.00 C ATOM 0 H THR A 15 6.704 3.548 -6.071 1.00 0.00 H new ATOM 0 HA THR A 15 4.059 2.495 -5.736 1.00 0.00 H new ATOM 0 HB THR A 15 5.826 0.529 -6.903 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.552 1.782 -8.689 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.324 0.935 -8.859 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.398 0.794 -7.346 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.698 2.397 -8.059 1.00 0.00 H new ATOM 242 N THR A 16 6.530 1.007 -4.126 1.00 0.00 N ATOM 243 CA THR A 16 6.798 -0.004 -3.053 1.00 0.00 C ATOM 244 C THR A 16 5.791 0.205 -1.928 1.00 0.00 C ATOM 245 O THR A 16 5.281 -0.746 -1.367 1.00 0.00 O ATOM 246 CB THR A 16 8.201 0.066 -2.444 1.00 0.00 C ATOM 247 OG1 THR A 16 8.996 1.113 -2.999 1.00 0.00 O ATOM 248 CG2 THR A 16 8.894 -1.294 -2.588 1.00 0.00 C ATOM 0 H THR A 16 7.338 1.570 -4.391 1.00 0.00 H new ATOM 0 HA THR A 16 6.711 -0.980 -3.531 1.00 0.00 H new ATOM 0 HB THR A 16 8.090 0.305 -1.386 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.923 1.016 -2.695 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.892 -1.241 -2.154 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.312 -2.056 -2.069 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.971 -1.553 -3.644 1.00 0.00 H new ATOM 256 N ALA A 17 5.511 1.447 -1.627 1.00 0.00 N ATOM 257 CA ALA A 17 4.531 1.784 -0.561 1.00 0.00 C ATOM 258 C ALA A 17 3.161 1.436 -1.141 1.00 0.00 C ATOM 259 O ALA A 17 2.377 0.802 -0.464 1.00 0.00 O ATOM 260 CB ALA A 17 4.654 3.261 -0.179 1.00 0.00 C ATOM 0 H ALA A 17 5.931 2.255 -2.087 1.00 0.00 H new ATOM 0 HA ALA A 17 4.702 1.228 0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.931 3.496 0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.661 3.460 0.187 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.457 3.881 -1.054 1.00 0.00 H new ATOM 266 N SER A 18 2.912 1.827 -2.375 1.00 0.00 N ATOM 267 CA SER A 18 1.629 1.542 -3.094 1.00 0.00 C ATOM 268 C SER A 18 1.297 0.046 -2.998 1.00 0.00 C ATOM 269 O SER A 18 0.136 -0.317 -2.907 1.00 0.00 O ATOM 270 CB SER A 18 1.790 1.917 -4.569 1.00 0.00 C ATOM 271 OG SER A 18 0.535 2.362 -5.066 1.00 0.00 O ATOM 0 H SER A 18 3.581 2.356 -2.934 1.00 0.00 H new ATOM 0 HA SER A 18 0.826 2.123 -2.640 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.540 2.701 -4.680 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.140 1.058 -5.141 1.00 0.00 H new ATOM 0 HG SER A 18 0.625 2.607 -6.011 1.00 0.00 H new ATOM 277 N TYR A 19 2.312 -0.797 -3.008 1.00 0.00 N ATOM 278 CA TYR A 19 2.139 -2.276 -2.908 1.00 0.00 C ATOM 279 C TYR A 19 1.353 -2.530 -1.627 1.00 0.00 C ATOM 280 O TYR A 19 0.365 -3.235 -1.615 1.00 0.00 O ATOM 281 CB TYR A 19 3.507 -2.937 -2.726 1.00 0.00 C ATOM 282 CG TYR A 19 4.411 -2.789 -3.934 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.953 -2.222 -5.133 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.733 -3.235 -3.842 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.806 -2.101 -6.231 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.588 -3.113 -4.941 1.00 0.00 C ATOM 287 CZ TYR A 19 6.128 -2.546 -6.137 1.00 0.00 C ATOM 288 OH TYR A 19 6.975 -2.431 -7.220 1.00 0.00 O ATOM 0 H TYR A 19 3.285 -0.501 -3.084 1.00 0.00 H new ATOM 0 HA TYR A 19 1.646 -2.667 -3.798 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.000 -2.502 -1.857 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.365 -3.997 -2.515 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.932 -1.877 -5.207 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.093 -3.673 -2.923 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.446 -1.665 -7.151 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.609 -3.458 -4.868 1.00 0.00 H new ATOM 0 HH TYR A 19 7.857 -2.787 -6.985 1.00 0.00 H new ATOM 298 N VAL A 20 1.836 -1.923 -0.574 1.00 0.00 N ATOM 299 CA VAL A 20 1.220 -2.034 0.763 1.00 0.00 C ATOM 300 C VAL A 20 -0.127 -1.292 0.818 1.00 0.00 C ATOM 301 O VAL A 20 -1.100 -1.860 1.274 1.00 0.00 O ATOM 302 CB VAL A 20 2.215 -1.495 1.793 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.504 -0.919 3.016 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.142 -2.629 2.235 1.00 0.00 C ATOM 0 H VAL A 20 2.667 -1.333 -0.598 1.00 0.00 H new ATOM 0 HA VAL A 20 1.000 -3.077 0.989 1.00 0.00 H new ATOM 0 HB VAL A 20 2.786 -0.692 1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.243 -0.546 3.725 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.853 -0.101 2.707 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.907 -1.698 3.490 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.854 -2.252 2.969 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.551 -3.429 2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.682 -3.015 1.371 1.00 0.00 H new ATOM 314 N ILE A 21 -0.162 -0.054 0.364 1.00 0.00 N ATOM 315 CA ILE A 21 -1.394 0.798 0.355 1.00 0.00 C ATOM 316 C ILE A 21 -2.577 0.038 -0.253 1.00 0.00 C ATOM 317 O ILE A 21 -3.648 -0.021 0.325 1.00 0.00 O ATOM 318 CB ILE A 21 -1.162 2.056 -0.488 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.089 2.781 0.016 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.385 2.968 -0.386 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.083 4.281 -0.294 1.00 0.00 C ATOM 0 H ILE A 21 0.658 0.417 -0.018 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.615 1.066 1.388 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.014 1.781 -1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.174 2.640 1.093 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.971 2.327 -0.435 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.222 3.864 -0.985 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.264 2.440 -0.755 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.542 3.251 0.655 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.997 4.735 0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.029 4.429 -1.372 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.781 4.747 0.180 1.00 0.00 H new ATOM 333 N ASN A 22 -2.357 -0.526 -1.417 1.00 0.00 N ATOM 334 CA ASN A 22 -3.405 -1.298 -2.148 1.00 0.00 C ATOM 335 C ASN A 22 -3.592 -2.730 -1.611 1.00 0.00 C ATOM 336 O ASN A 22 -4.443 -3.436 -2.122 1.00 0.00 O ATOM 337 CB ASN A 22 -2.983 -1.332 -3.618 1.00 0.00 C ATOM 338 CG ASN A 22 -3.112 0.065 -4.232 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.201 0.557 -4.449 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.038 0.744 -4.528 1.00 0.00 N ATOM 0 H ASN A 22 -1.462 -0.479 -1.904 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.369 -0.809 -2.010 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.954 -1.681 -3.702 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.605 -2.039 -4.167 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.120 1.675 -4.936 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.117 0.344 -4.351 1.00 0.00 H new ATOM 347 N GLY A 23 -2.839 -3.166 -0.622 1.00 0.00 N ATOM 348 CA GLY A 23 -2.974 -4.548 -0.064 1.00 0.00 C ATOM 349 C GLY A 23 -2.368 -5.577 -1.029 1.00 0.00 C ATOM 350 O GLY A 23 -2.802 -6.713 -1.052 1.00 0.00 O ATOM 0 H GLY A 23 -2.119 -2.603 -0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.473 -4.607 0.902 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.026 -4.777 0.108 1.00 0.00 H new ATOM 354 N LYS A 24 -1.384 -5.183 -1.804 1.00 0.00 N ATOM 355 CA LYS A 24 -0.704 -6.077 -2.784 1.00 0.00 C ATOM 356 C LYS A 24 0.757 -6.369 -2.402 1.00 0.00 C ATOM 357 O LYS A 24 1.501 -6.884 -3.217 1.00 0.00 O ATOM 358 CB LYS A 24 -0.712 -5.342 -4.113 1.00 0.00 C ATOM 359 CG LYS A 24 -1.963 -5.673 -4.931 1.00 0.00 C ATOM 360 CD LYS A 24 -2.848 -4.428 -5.048 1.00 0.00 C ATOM 361 CE LYS A 24 -4.223 -4.807 -5.610 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.114 -5.190 -7.050 1.00 0.00 N ATOM 0 H LYS A 24 -1.012 -4.233 -1.792 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.226 -7.033 -2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.666 -4.267 -3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.178 -5.609 -4.683 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.678 -6.023 -5.923 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.517 -6.482 -4.455 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.963 -3.961 -4.070 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.371 -3.694 -5.697 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.640 -5.636 -5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.910 -3.968 -5.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.055 -5.444 -7.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.736 -4.389 -7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.475 -6.005 -7.145 1.00 0.00 H new ATOM 376 N ALA A 25 1.173 -6.053 -1.195 1.00 0.00 N ATOM 377 CA ALA A 25 2.578 -6.294 -0.729 1.00 0.00 C ATOM 378 C ALA A 25 3.048 -7.715 -1.076 1.00 0.00 C ATOM 379 O ALA A 25 4.061 -7.863 -1.741 1.00 0.00 O ATOM 380 CB ALA A 25 2.681 -6.063 0.781 1.00 0.00 C ATOM 0 H ALA A 25 0.574 -5.623 -0.491 1.00 0.00 H new ATOM 0 HA ALA A 25 3.227 -5.588 -1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.706 -6.241 1.107 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.400 -5.035 1.012 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.011 -6.748 1.300 1.00 0.00 H new ATOM 386 N LYS A 26 2.319 -8.722 -0.638 1.00 0.00 N ATOM 387 CA LYS A 26 2.653 -10.149 -0.910 1.00 0.00 C ATOM 388 C LYS A 26 2.699 -10.407 -2.428 1.00 0.00 C ATOM 389 O LYS A 26 3.493 -11.214 -2.874 1.00 0.00 O ATOM 390 CB LYS A 26 1.588 -11.043 -0.258 1.00 0.00 C ATOM 391 CG LYS A 26 2.089 -11.659 1.057 1.00 0.00 C ATOM 392 CD LYS A 26 1.375 -11.009 2.248 1.00 0.00 C ATOM 393 CE LYS A 26 1.540 -11.872 3.508 1.00 0.00 C ATOM 394 NZ LYS A 26 1.499 -11.019 4.733 1.00 0.00 N ATOM 0 H LYS A 26 1.473 -8.598 -0.081 1.00 0.00 H new ATOM 0 HA LYS A 26 3.633 -10.378 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.689 -10.457 -0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.308 -11.838 -0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.908 -12.734 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.166 -11.517 1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.783 -10.014 2.425 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.316 -10.884 2.021 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.748 -12.619 3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.486 -12.412 3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.544 -11.623 5.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.310 -10.368 4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.615 -10.471 4.745 1.00 0.00 H new ATOM 408 N GLN A 27 1.868 -9.733 -3.199 1.00 0.00 N ATOM 409 CA GLN A 27 1.818 -9.892 -4.693 1.00 0.00 C ATOM 410 C GLN A 27 3.132 -9.465 -5.355 1.00 0.00 C ATOM 411 O GLN A 27 3.590 -10.101 -6.288 1.00 0.00 O ATOM 412 CB GLN A 27 0.769 -8.957 -5.307 1.00 0.00 C ATOM 413 CG GLN A 27 -0.605 -9.151 -4.668 1.00 0.00 C ATOM 414 CD GLN A 27 -1.696 -9.218 -5.743 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.644 -8.461 -5.718 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.617 -10.098 -6.705 1.00 0.00 N ATOM 0 H GLN A 27 1.198 -9.054 -2.837 1.00 0.00 H new ATOM 0 HA GLN A 27 1.599 -10.946 -4.864 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.086 -7.922 -5.181 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.701 -9.141 -6.379 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.611 -10.068 -4.078 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.812 -8.329 -3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.828 -10.743 -6.743 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.345 -10.140 -7.418 1.00 0.00 H new ATOM 425 N TYR A 28 3.697 -8.384 -4.878 1.00 0.00 N ATOM 426 CA TYR A 28 4.958 -7.818 -5.418 1.00 0.00 C ATOM 427 C TYR A 28 6.182 -8.491 -4.779 1.00 0.00 C ATOM 428 O TYR A 28 6.565 -9.558 -5.228 1.00 0.00 O ATOM 429 CB TYR A 28 4.837 -6.312 -5.154 1.00 0.00 C ATOM 430 CG TYR A 28 3.675 -5.735 -5.935 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.597 -5.901 -7.324 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.669 -5.024 -5.271 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.525 -5.361 -8.042 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.599 -4.485 -5.988 1.00 0.00 C ATOM 435 CZ TYR A 28 1.523 -4.651 -7.375 1.00 0.00 C ATOM 436 OH TYR A 28 0.467 -4.118 -8.085 1.00 0.00 O ATOM 0 H TYR A 28 3.311 -7.851 -4.099 1.00 0.00 H new ATOM 0 HA TYR A 28 5.105 -8.000 -6.483 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.693 -6.133 -4.089 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.761 -5.810 -5.440 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.369 -6.449 -7.843 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.720 -4.892 -4.200 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.472 -5.493 -9.113 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.826 -3.937 -5.469 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.141 -3.657 -7.470 1.00 0.00 H new ATOM 446 N ARG A 29 6.778 -7.900 -3.767 1.00 0.00 N ATOM 447 CA ARG A 29 7.972 -8.487 -3.083 1.00 0.00 C ATOM 448 C ARG A 29 8.197 -7.867 -1.695 1.00 0.00 C ATOM 449 O ARG A 29 9.317 -7.662 -1.255 1.00 0.00 O ATOM 450 CB ARG A 29 9.214 -8.372 -3.980 1.00 0.00 C ATOM 451 CG ARG A 29 9.474 -9.709 -4.675 1.00 0.00 C ATOM 452 CD ARG A 29 10.966 -9.864 -4.981 1.00 0.00 C ATOM 453 NE ARG A 29 11.225 -11.224 -5.539 1.00 0.00 N ATOM 454 CZ ARG A 29 12.306 -11.452 -6.236 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.310 -11.216 -7.523 1.00 0.00 N ATOM 456 NH2 ARG A 29 13.374 -11.915 -5.639 1.00 0.00 N ATOM 0 H ARG A 29 6.474 -7.008 -3.378 1.00 0.00 H new ATOM 0 HA ARG A 29 7.781 -9.547 -2.915 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.067 -7.588 -4.723 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.080 -8.087 -3.383 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.138 -10.529 -4.040 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.898 -9.765 -5.599 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.282 -9.102 -5.693 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.551 -9.715 -4.073 1.00 0.00 H new ATOM 0 HE ARG A 29 10.556 -11.977 -5.376 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.471 -10.855 -7.978 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.152 -11.393 -8.071 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.359 -12.096 -4.635 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.221 -12.095 -6.177 1.00 0.00 H new ATOM 470 N VAL A 30 7.120 -7.588 -1.006 1.00 0.00 N ATOM 471 CA VAL A 30 7.182 -6.996 0.364 1.00 0.00 C ATOM 472 C VAL A 30 6.215 -7.801 1.256 1.00 0.00 C ATOM 473 O VAL A 30 5.521 -7.260 2.094 1.00 0.00 O ATOM 474 CB VAL A 30 6.865 -5.485 0.300 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.428 -4.811 -0.951 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.372 -5.186 0.280 1.00 0.00 C ATOM 0 H VAL A 30 6.173 -7.751 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 30 8.179 -7.064 0.798 1.00 0.00 H new ATOM 0 HB VAL A 30 7.331 -5.095 1.205 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.173 -3.751 -0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.512 -4.923 -0.968 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.001 -5.277 -1.839 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.217 -4.108 0.235 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.919 -5.655 -0.594 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.910 -5.581 1.185 1.00 0.00 H new ATOM 486 N SER A 31 6.187 -9.105 1.042 1.00 0.00 N ATOM 487 CA SER A 31 5.334 -10.110 1.757 1.00 0.00 C ATOM 488 C SER A 31 4.979 -9.768 3.211 1.00 0.00 C ATOM 489 O SER A 31 3.842 -9.945 3.610 1.00 0.00 O ATOM 490 CB SER A 31 6.016 -11.481 1.662 1.00 0.00 C ATOM 491 OG SER A 31 5.152 -12.498 2.156 1.00 0.00 O ATOM 0 H SER A 31 6.779 -9.540 0.334 1.00 0.00 H new ATOM 0 HA SER A 31 4.368 -10.109 1.253 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.282 -11.692 0.626 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.944 -11.473 2.234 1.00 0.00 H new ATOM 0 HG SER A 31 5.598 -13.368 2.088 1.00 0.00 H new ATOM 497 N ASP A 32 5.929 -9.290 3.973 1.00 0.00 N ATOM 498 CA ASP A 32 5.671 -8.926 5.403 1.00 0.00 C ATOM 499 C ASP A 32 6.584 -7.807 5.900 1.00 0.00 C ATOM 500 O ASP A 32 6.127 -6.928 6.608 1.00 0.00 O ATOM 501 CB ASP A 32 5.806 -10.160 6.300 1.00 0.00 C ATOM 502 CG ASP A 32 4.464 -10.428 6.991 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.159 -9.727 7.944 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.758 -11.325 6.559 1.00 0.00 O ATOM 0 H ASP A 32 6.888 -9.133 3.662 1.00 0.00 H new ATOM 0 HA ASP A 32 4.649 -8.550 5.455 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.103 -11.025 5.707 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.587 -10.000 7.044 1.00 0.00 H new ATOM 509 N LYS A 33 7.842 -7.851 5.527 1.00 0.00 N ATOM 510 CA LYS A 33 8.872 -6.838 5.918 1.00 0.00 C ATOM 511 C LYS A 33 8.306 -5.416 5.790 1.00 0.00 C ATOM 512 O LYS A 33 8.287 -4.679 6.761 1.00 0.00 O ATOM 513 CB LYS A 33 10.069 -6.989 4.979 1.00 0.00 C ATOM 514 CG LYS A 33 10.772 -8.337 5.183 1.00 0.00 C ATOM 515 CD LYS A 33 10.671 -9.182 3.906 1.00 0.00 C ATOM 516 CE LYS A 33 12.016 -9.194 3.168 1.00 0.00 C ATOM 517 NZ LYS A 33 12.203 -7.942 2.369 1.00 0.00 N ATOM 0 H LYS A 33 8.214 -8.592 4.933 1.00 0.00 H new ATOM 0 HA LYS A 33 9.168 -7.000 6.954 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.735 -6.903 3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.776 -6.178 5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.819 -8.175 5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.318 -8.870 6.018 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.378 -10.201 4.158 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.895 -8.779 3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.828 -9.295 3.888 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.065 -10.061 2.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.120 -7.976 1.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.440 -7.861 1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.179 -7.118 3.004 1.00 0.00 H new ATOM 531 N THR A 34 7.850 -5.050 4.611 1.00 0.00 N ATOM 532 CA THR A 34 7.271 -3.690 4.385 1.00 0.00 C ATOM 533 C THR A 34 5.784 -3.677 4.763 1.00 0.00 C ATOM 534 O THR A 34 5.256 -2.600 4.933 1.00 0.00 O ATOM 535 CB THR A 34 7.512 -3.224 2.939 1.00 0.00 C ATOM 536 OG1 THR A 34 8.423 -2.137 2.958 1.00 0.00 O ATOM 537 CG2 THR A 34 6.231 -2.777 2.218 1.00 0.00 C ATOM 0 H THR A 34 7.857 -5.649 3.785 1.00 0.00 H new ATOM 0 HA THR A 34 7.779 -2.976 5.033 1.00 0.00 H new ATOM 0 HB THR A 34 7.907 -4.079 2.390 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.052 -2.224 2.211 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.476 -2.462 1.204 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.526 -3.608 2.180 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.781 -1.944 2.758 1.00 0.00 H new ATOM 545 N VAL A 35 5.113 -4.806 4.897 1.00 0.00 N ATOM 546 CA VAL A 35 3.667 -4.810 5.271 1.00 0.00 C ATOM 547 C VAL A 35 3.568 -4.030 6.586 1.00 0.00 C ATOM 548 O VAL A 35 3.126 -2.905 6.579 1.00 0.00 O ATOM 549 CB VAL A 35 3.182 -6.262 5.406 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.733 -6.334 5.878 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.255 -6.932 4.041 1.00 0.00 C ATOM 0 H VAL A 35 5.518 -5.732 4.760 1.00 0.00 H new ATOM 0 HA VAL A 35 3.032 -4.342 4.519 1.00 0.00 H new ATOM 0 HB VAL A 35 3.818 -6.759 6.139 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.429 -7.377 5.961 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.643 -5.852 6.851 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.091 -5.824 5.160 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.913 -7.964 4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.620 -6.394 3.337 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.285 -6.918 3.684 1.00 0.00 H new ATOM 561 N GLU A 36 3.983 -4.591 7.691 1.00 0.00 N ATOM 562 CA GLU A 36 3.916 -3.855 8.998 1.00 0.00 C ATOM 563 C GLU A 36 4.629 -2.486 8.916 1.00 0.00 C ATOM 564 O GLU A 36 4.200 -1.541 9.550 1.00 0.00 O ATOM 565 CB GLU A 36 4.514 -4.698 10.134 1.00 0.00 C ATOM 566 CG GLU A 36 5.837 -5.354 9.705 1.00 0.00 C ATOM 567 CD GLU A 36 6.900 -5.186 10.795 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.603 -4.188 10.765 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.996 -6.057 11.643 1.00 0.00 O ATOM 0 H GLU A 36 4.369 -5.533 7.749 1.00 0.00 H new ATOM 0 HA GLU A 36 2.863 -3.675 9.214 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.684 -4.068 11.007 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.803 -5.469 10.431 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.676 -6.414 9.506 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.187 -4.905 8.776 1.00 0.00 H new ATOM 576 N LYS A 37 5.691 -2.387 8.148 1.00 0.00 N ATOM 577 CA LYS A 37 6.485 -1.124 7.968 1.00 0.00 C ATOM 578 C LYS A 37 5.673 -0.014 7.269 1.00 0.00 C ATOM 579 O LYS A 37 5.490 1.070 7.794 1.00 0.00 O ATOM 580 CB LYS A 37 7.689 -1.476 7.081 1.00 0.00 C ATOM 581 CG LYS A 37 8.833 -0.471 7.234 1.00 0.00 C ATOM 582 CD LYS A 37 9.659 -0.454 5.942 1.00 0.00 C ATOM 583 CE LYS A 37 10.998 0.255 6.176 1.00 0.00 C ATOM 584 NZ LYS A 37 12.131 -0.696 5.963 1.00 0.00 N ATOM 0 H LYS A 37 6.058 -3.173 7.611 1.00 0.00 H new ATOM 0 HA LYS A 37 6.777 -0.747 8.948 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.047 -2.473 7.336 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.373 -1.508 6.038 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.436 0.523 7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.463 -0.744 8.080 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.835 -1.474 5.601 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.103 0.054 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.093 1.102 5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.034 0.654 7.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.033 -0.204 6.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.047 -1.491 6.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.103 -1.056 4.988 1.00 0.00 H new ATOM 598 N VAL A 38 5.215 -0.314 6.080 1.00 0.00 N ATOM 599 CA VAL A 38 4.420 0.608 5.213 1.00 0.00 C ATOM 600 C VAL A 38 2.920 0.575 5.537 1.00 0.00 C ATOM 601 O VAL A 38 2.291 1.616 5.453 1.00 0.00 O ATOM 602 CB VAL A 38 4.722 0.197 3.761 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.906 0.976 2.733 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.205 0.418 3.452 1.00 0.00 C ATOM 0 H VAL A 38 5.373 -1.225 5.649 1.00 0.00 H new ATOM 0 HA VAL A 38 4.705 1.645 5.388 1.00 0.00 H new ATOM 0 HB VAL A 38 4.450 -0.856 3.683 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.167 0.638 1.730 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.844 0.807 2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.124 2.040 2.826 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.410 0.125 2.422 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.451 1.471 3.585 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.811 -0.184 4.128 1.00 0.00 H new ATOM 614 N MET A 39 2.359 -0.561 5.896 1.00 0.00 N ATOM 615 CA MET A 39 0.897 -0.634 6.220 1.00 0.00 C ATOM 616 C MET A 39 0.644 0.188 7.481 1.00 0.00 C ATOM 617 O MET A 39 -0.323 0.927 7.535 1.00 0.00 O ATOM 618 CB MET A 39 0.393 -2.064 6.457 1.00 0.00 C ATOM 619 CG MET A 39 0.769 -3.026 5.322 1.00 0.00 C ATOM 620 SD MET A 39 -0.660 -3.359 4.262 1.00 0.00 S ATOM 621 CE MET A 39 0.217 -4.379 3.050 1.00 0.00 C ATOM 0 H MET A 39 2.858 -1.447 5.978 1.00 0.00 H new ATOM 0 HA MET A 39 0.355 -0.245 5.358 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.804 -2.438 7.395 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.691 -2.048 6.569 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.576 -2.597 4.728 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.143 -3.961 5.740 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.032 -4.043 2.043 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.292 -4.288 3.207 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.080 -5.421 3.168 1.00 0.00 H new ATOM 631 N ALA A 40 1.516 0.059 8.461 1.00 0.00 N ATOM 632 CA ALA A 40 1.392 0.817 9.745 1.00 0.00 C ATOM 633 C ALA A 40 1.219 2.315 9.453 1.00 0.00 C ATOM 634 O ALA A 40 0.534 2.976 10.203 1.00 0.00 O ATOM 635 CB ALA A 40 2.655 0.635 10.593 1.00 0.00 C ATOM 0 H ALA A 40 2.327 -0.557 8.418 1.00 0.00 H new ATOM 0 HA ALA A 40 0.525 0.435 10.285 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.551 1.192 11.524 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.794 -0.423 10.816 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.519 1.006 10.043 1.00 0.00 H new ATOM 641 N VAL A 41 1.818 2.825 8.393 1.00 0.00 N ATOM 642 CA VAL A 41 1.718 4.264 8.009 1.00 0.00 C ATOM 643 C VAL A 41 0.414 4.486 7.222 1.00 0.00 C ATOM 644 O VAL A 41 -0.318 5.405 7.536 1.00 0.00 O ATOM 645 CB VAL A 41 3.017 4.610 7.244 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.798 5.034 5.792 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.779 5.710 7.987 1.00 0.00 C ATOM 0 H VAL A 41 2.394 2.272 7.758 1.00 0.00 H new ATOM 0 HA VAL A 41 1.650 4.942 8.860 1.00 0.00 H new ATOM 0 HB VAL A 41 3.597 3.688 7.208 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.759 5.258 5.330 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.313 4.225 5.246 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.166 5.921 5.764 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.693 5.950 7.444 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.155 6.601 8.058 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.033 5.364 8.989 1.00 0.00 H new ATOM 657 N VAL A 42 0.108 3.675 6.234 1.00 0.00 N ATOM 658 CA VAL A 42 -1.153 3.835 5.432 1.00 0.00 C ATOM 659 C VAL A 42 -2.363 3.858 6.380 1.00 0.00 C ATOM 660 O VAL A 42 -3.254 4.672 6.213 1.00 0.00 O ATOM 661 CB VAL A 42 -1.268 2.692 4.407 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.538 2.827 3.560 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.061 2.712 3.464 1.00 0.00 C ATOM 0 H VAL A 42 0.692 2.891 5.943 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.127 4.777 4.885 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.306 1.756 4.965 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.589 2.004 2.847 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.413 2.799 4.209 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.517 3.774 3.021 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.150 1.900 2.742 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.027 3.665 2.936 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.854 2.585 4.042 1.00 0.00 H new ATOM 673 N ARG A 43 -2.385 2.981 7.357 1.00 0.00 N ATOM 674 CA ARG A 43 -3.498 2.911 8.340 1.00 0.00 C ATOM 675 C ARG A 43 -3.339 3.977 9.441 1.00 0.00 C ATOM 676 O ARG A 43 -4.324 4.395 10.020 1.00 0.00 O ATOM 677 CB ARG A 43 -3.534 1.502 8.933 1.00 0.00 C ATOM 678 CG ARG A 43 -4.444 0.594 8.103 1.00 0.00 C ATOM 679 CD ARG A 43 -5.013 -0.530 8.975 1.00 0.00 C ATOM 680 NE ARG A 43 -5.998 0.022 9.953 1.00 0.00 N ATOM 681 CZ ARG A 43 -5.964 -0.356 11.204 1.00 0.00 C ATOM 682 NH1 ARG A 43 -5.204 0.283 12.058 1.00 0.00 N ATOM 683 NH2 ARG A 43 -6.694 -1.372 11.590 1.00 0.00 N ATOM 0 H ARG A 43 -1.650 2.291 7.512 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.442 3.119 7.837 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.526 1.088 8.962 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.892 1.543 9.962 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.258 1.178 7.674 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.883 0.169 7.270 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.495 -1.279 8.346 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.205 -1.032 9.506 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.699 0.696 9.644 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.640 1.074 11.747 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.176 -0.010 13.035 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.283 -1.862 10.917 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.674 -1.674 12.564 1.00 0.00 H new ATOM 697 N GLU A 44 -2.130 4.413 9.712 1.00 0.00 N ATOM 698 CA GLU A 44 -1.851 5.457 10.751 1.00 0.00 C ATOM 699 C GLU A 44 -2.448 6.769 10.232 1.00 0.00 C ATOM 700 O GLU A 44 -3.154 7.467 10.937 1.00 0.00 O ATOM 701 CB GLU A 44 -0.325 5.546 10.964 1.00 0.00 C ATOM 702 CG GLU A 44 0.222 6.972 11.129 1.00 0.00 C ATOM 703 CD GLU A 44 -0.062 7.541 12.527 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.496 7.027 13.482 1.00 0.00 O ATOM 705 OE2 GLU A 44 -0.832 8.483 12.616 1.00 0.00 O ATOM 0 H GLU A 44 -1.294 4.074 9.236 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.297 5.222 11.717 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.062 4.967 11.849 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.174 5.077 10.116 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.297 6.970 10.950 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.225 7.621 10.376 1.00 0.00 H new ATOM 712 N HIS A 45 -2.153 7.074 8.992 1.00 0.00 N ATOM 713 CA HIS A 45 -2.644 8.304 8.316 1.00 0.00 C ATOM 714 C HIS A 45 -4.063 8.099 7.761 1.00 0.00 C ATOM 715 O HIS A 45 -4.747 9.071 7.498 1.00 0.00 O ATOM 716 CB HIS A 45 -1.645 8.592 7.198 1.00 0.00 C ATOM 717 CG HIS A 45 -0.281 8.827 7.795 1.00 0.00 C ATOM 718 ND1 HIS A 45 0.052 9.961 8.520 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.852 8.052 7.785 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.333 9.829 8.908 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.870 8.684 8.487 1.00 0.00 N ATOM 0 H HIS A 45 -1.564 6.489 8.399 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.711 9.142 9.010 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.610 7.754 6.502 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.961 9.466 6.629 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.562 10.750 8.722 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.939 7.090 7.301 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.865 10.565 9.493 1.00 0.00 H new ATOM 729 N ASN A 46 -4.486 6.859 7.588 1.00 0.00 N ATOM 730 CA ASN A 46 -5.839 6.481 7.057 1.00 0.00 C ATOM 731 C ASN A 46 -5.930 6.731 5.542 1.00 0.00 C ATOM 732 O ASN A 46 -6.991 7.014 5.000 1.00 0.00 O ATOM 733 CB ASN A 46 -6.910 7.270 7.811 1.00 0.00 C ATOM 734 CG ASN A 46 -8.308 6.664 7.628 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.521 5.494 7.870 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.293 7.413 7.209 1.00 0.00 N ATOM 0 H ASN A 46 -3.906 6.049 7.809 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.001 5.415 7.215 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.662 7.295 8.872 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.914 8.302 7.460 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.223 7.012 7.090 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.132 8.398 7.001 1.00 0.00 H new ATOM 743 N TYR A 47 -4.813 6.618 4.866 1.00 0.00 N ATOM 744 CA TYR A 47 -4.756 6.827 3.386 1.00 0.00 C ATOM 745 C TYR A 47 -5.517 5.700 2.665 1.00 0.00 C ATOM 746 O TYR A 47 -5.387 4.532 2.998 1.00 0.00 O ATOM 747 CB TYR A 47 -3.301 6.899 2.902 1.00 0.00 C ATOM 748 CG TYR A 47 -3.305 7.146 1.410 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.754 8.367 0.894 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.871 6.138 0.545 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.767 8.578 -0.490 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.887 6.348 -0.839 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.335 7.569 -1.359 1.00 0.00 C ATOM 754 OH TYR A 47 -3.353 7.773 -2.724 1.00 0.00 O ATOM 0 H TYR A 47 -3.916 6.383 5.290 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.234 7.777 3.149 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.769 7.699 3.417 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.779 5.970 3.131 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.090 9.146 1.563 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.523 5.197 0.944 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.111 9.521 -0.888 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.553 5.567 -1.507 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.019 6.972 -3.179 1.00 0.00 H new