USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=15 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 26 LYS NZ :NH3+ -151:sc= 1.26 (180deg=0) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 1.02 USER MOD Set 2.1: A 24 LYS NZ :NH3+ 179:sc= 1.17 (180deg=0) USER MOD Set 2.2: A 28 TYR OH : rot 30:sc= 1.02 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.0658 USER MOD Single : A 18 SER OG : rot 180:sc= -1.32 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.387 K(o=-0.39,f=-3.3!) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0308) USER MOD Single : A 34 THR OG1 : rot 150:sc= -0.263 USER MOD Single : A 37 LYS NZ :NH3+ -151:sc= 1.26 (180deg=0.25) USER MOD Single : A 39 MET CE :methyl -144:sc= -4.55! (180deg=-6.99!) USER MOD Single : A 45 HIS : no HE2:sc= -0.88 K(o=-0.88,f=-0.36) USER MOD Single : A 46 ASN : amide:sc= -0.0435 X(o=-0.044,f=-0.045) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.063 11.837 0.289 1.00 0.00 N ATOM 21 CA LYS A 2 0.435 11.441 -1.068 1.00 0.00 C ATOM 22 C LYS A 2 1.223 10.126 -0.986 1.00 0.00 C ATOM 23 O LYS A 2 1.773 9.791 0.050 1.00 0.00 O ATOM 24 CB LYS A 2 1.375 12.520 -1.624 1.00 0.00 C ATOM 25 CG LYS A 2 0.669 13.878 -1.721 1.00 0.00 C ATOM 26 CD LYS A 2 0.605 14.350 -3.178 1.00 0.00 C ATOM 27 CE LYS A 2 2.012 14.666 -3.703 1.00 0.00 C ATOM 28 NZ LYS A 2 2.245 16.140 -3.733 1.00 0.00 N ATOM 0 HA LYS A 2 -0.431 11.320 -1.719 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.251 12.608 -0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.732 12.222 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.339 13.800 -1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.200 14.614 -1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.144 13.579 -3.796 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.025 15.237 -3.252 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.758 14.188 -3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.133 14.253 -4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.202 16.333 -4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.545 16.590 -4.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.151 16.526 -2.772 1.00 0.00 H new ATOM 42 N LEU A 3 1.287 9.395 -2.076 1.00 0.00 N ATOM 43 CA LEU A 3 2.031 8.095 -2.134 1.00 0.00 C ATOM 44 C LEU A 3 3.500 8.324 -1.745 1.00 0.00 C ATOM 45 O LEU A 3 4.031 7.596 -0.924 1.00 0.00 O ATOM 46 CB LEU A 3 1.968 7.525 -3.557 1.00 0.00 C ATOM 47 CG LEU A 3 1.518 6.063 -3.525 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.428 5.522 -4.953 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.522 5.222 -2.732 1.00 0.00 C ATOM 0 H LEU A 3 0.839 9.656 -2.955 1.00 0.00 H new ATOM 0 HA LEU A 3 1.574 7.390 -1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.276 8.112 -4.161 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.947 7.601 -4.030 1.00 0.00 H new ATOM 0 HG LEU A 3 0.541 6.005 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.107 4.481 -4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.707 6.110 -5.520 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.406 5.589 -5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.193 4.183 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.502 5.284 -3.204 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.586 5.599 -1.711 1.00 0.00 H new ATOM 61 N ASP A 4 4.120 9.329 -2.330 1.00 0.00 N ATOM 62 CA ASP A 4 5.547 9.691 -2.052 1.00 0.00 C ATOM 63 C ASP A 4 5.710 10.004 -0.554 1.00 0.00 C ATOM 64 O ASP A 4 6.746 9.720 0.022 1.00 0.00 O ATOM 65 CB ASP A 4 5.922 10.916 -2.906 1.00 0.00 C ATOM 66 CG ASP A 4 7.174 10.665 -3.760 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.199 9.692 -4.498 1.00 0.00 O ATOM 68 OD2 ASP A 4 8.093 11.461 -3.676 1.00 0.00 O ATOM 0 H ASP A 4 3.672 9.935 -3.017 1.00 0.00 H new ATOM 0 HA ASP A 4 6.207 8.862 -2.307 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.086 11.173 -3.556 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.094 11.773 -2.254 1.00 0.00 H new ATOM 73 N GLU A 5 4.692 10.570 0.065 1.00 0.00 N ATOM 74 CA GLU A 5 4.708 10.917 1.515 1.00 0.00 C ATOM 75 C GLU A 5 4.596 9.624 2.332 1.00 0.00 C ATOM 76 O GLU A 5 5.384 9.398 3.229 1.00 0.00 O ATOM 77 CB GLU A 5 3.576 11.925 1.744 1.00 0.00 C ATOM 78 CG GLU A 5 2.404 11.449 2.612 1.00 0.00 C ATOM 79 CD GLU A 5 1.602 12.657 3.120 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.115 13.423 2.298 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.478 12.803 4.323 1.00 0.00 O ATOM 0 H GLU A 5 3.819 10.812 -0.404 1.00 0.00 H new ATOM 0 HA GLU A 5 5.635 11.388 1.842 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.001 12.817 2.203 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.182 12.223 0.772 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.757 10.790 2.034 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.778 10.869 3.456 1.00 0.00 H new ATOM 88 N ILE A 6 3.633 8.794 2.004 1.00 0.00 N ATOM 89 CA ILE A 6 3.404 7.486 2.693 1.00 0.00 C ATOM 90 C ILE A 6 4.654 6.610 2.501 1.00 0.00 C ATOM 91 O ILE A 6 5.005 5.850 3.385 1.00 0.00 O ATOM 92 CB ILE A 6 2.172 6.820 2.058 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.945 7.697 2.334 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.940 5.420 2.632 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.322 7.059 1.762 1.00 0.00 C ATOM 0 H ILE A 6 2.969 8.981 1.253 1.00 0.00 H new ATOM 0 HA ILE A 6 3.228 7.623 3.760 1.00 0.00 H new ATOM 0 HB ILE A 6 2.339 6.720 0.986 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.831 7.842 3.408 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.091 8.683 1.893 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.062 4.975 2.163 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.812 4.797 2.434 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.781 5.490 3.708 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.178 7.700 1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.214 6.938 0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.478 6.084 2.223 1.00 0.00 H new ATOM 107 N ALA A 7 5.312 6.725 1.364 1.00 0.00 N ATOM 108 CA ALA A 7 6.543 5.930 1.069 1.00 0.00 C ATOM 109 C ALA A 7 7.696 6.464 1.923 1.00 0.00 C ATOM 110 O ALA A 7 8.399 5.678 2.530 1.00 0.00 O ATOM 111 CB ALA A 7 6.916 6.041 -0.413 1.00 0.00 C ATOM 0 H ALA A 7 5.034 7.356 0.612 1.00 0.00 H new ATOM 0 HA ALA A 7 6.353 4.882 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.815 5.455 -0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.097 5.662 -1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.102 7.085 -0.664 1.00 0.00 H new ATOM 117 N ARG A 8 7.879 7.769 1.969 1.00 0.00 N ATOM 118 CA ARG A 8 8.979 8.376 2.782 1.00 0.00 C ATOM 119 C ARG A 8 8.695 8.223 4.287 1.00 0.00 C ATOM 120 O ARG A 8 9.623 8.134 5.073 1.00 0.00 O ATOM 121 CB ARG A 8 9.190 9.844 2.368 1.00 0.00 C ATOM 122 CG ARG A 8 8.162 10.791 3.001 1.00 0.00 C ATOM 123 CD ARG A 8 8.801 11.578 4.150 1.00 0.00 C ATOM 124 NE ARG A 8 9.093 12.975 3.710 1.00 0.00 N ATOM 125 CZ ARG A 8 10.172 13.253 3.025 1.00 0.00 C ATOM 126 NH1 ARG A 8 11.350 13.104 3.578 1.00 0.00 N ATOM 127 NH2 ARG A 8 10.061 13.680 1.794 1.00 0.00 N ATOM 0 H ARG A 8 7.301 8.444 1.468 1.00 0.00 H new ATOM 0 HA ARG A 8 9.909 7.843 2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.193 10.158 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.131 9.923 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.780 11.480 2.248 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.311 10.220 3.372 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.131 11.591 5.010 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.721 11.089 4.470 1.00 0.00 H new ATOM 0 HE ARG A 8 8.442 13.723 3.947 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.424 12.772 4.540 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.194 13.320 3.047 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.138 13.794 1.375 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.897 13.899 1.253 1.00 0.00 H new ATOM 141 N LEU A 9 7.437 8.187 4.679 1.00 0.00 N ATOM 142 CA LEU A 9 7.023 8.036 6.104 1.00 0.00 C ATOM 143 C LEU A 9 7.157 6.558 6.494 1.00 0.00 C ATOM 144 O LEU A 9 7.625 6.249 7.574 1.00 0.00 O ATOM 145 CB LEU A 9 5.560 8.478 6.231 1.00 0.00 C ATOM 146 CG LEU A 9 5.474 9.955 6.624 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.042 10.460 6.424 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.871 10.121 8.093 1.00 0.00 C ATOM 0 H LEU A 9 6.652 8.260 4.032 1.00 0.00 H new ATOM 0 HA LEU A 9 7.647 8.644 6.759 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.043 8.317 5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.054 7.867 6.979 1.00 0.00 H new ATOM 0 HG LEU A 9 6.153 10.532 5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.985 11.512 6.705 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.760 10.348 5.377 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.361 9.880 7.048 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.809 11.173 8.370 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.195 9.540 8.720 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.892 9.768 8.236 1.00 0.00 H new ATOM 160 N ALA A 10 6.754 5.666 5.613 1.00 0.00 N ATOM 161 CA ALA A 10 6.833 4.192 5.859 1.00 0.00 C ATOM 162 C ALA A 10 8.298 3.742 5.754 1.00 0.00 C ATOM 163 O ALA A 10 8.770 2.969 6.570 1.00 0.00 O ATOM 164 CB ALA A 10 6.014 3.458 4.797 1.00 0.00 C ATOM 0 H ALA A 10 6.361 5.912 4.705 1.00 0.00 H new ATOM 0 HA ALA A 10 6.442 3.965 6.851 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.069 2.384 4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.975 3.782 4.851 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.413 3.685 3.808 1.00 0.00 H new ATOM 170 N GLY A 11 8.993 4.234 4.752 1.00 0.00 N ATOM 171 CA GLY A 11 10.427 3.897 4.514 1.00 0.00 C ATOM 172 C GLY A 11 10.645 3.070 3.241 1.00 0.00 C ATOM 173 O GLY A 11 11.498 2.201 3.241 1.00 0.00 O ATOM 0 H GLY A 11 8.604 4.880 4.066 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.005 4.819 4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.811 3.343 5.371 1.00 0.00 H new ATOM 177 N VAL A 12 9.912 3.328 2.184 1.00 0.00 N ATOM 178 CA VAL A 12 10.084 2.559 0.900 1.00 0.00 C ATOM 179 C VAL A 12 10.087 3.519 -0.306 1.00 0.00 C ATOM 180 O VAL A 12 10.477 4.666 -0.163 1.00 0.00 O ATOM 181 CB VAL A 12 9.041 1.431 0.736 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.008 0.519 1.956 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.619 1.950 0.490 1.00 0.00 C ATOM 0 H VAL A 12 9.190 4.048 2.152 1.00 0.00 H new ATOM 0 HA VAL A 12 11.053 2.063 0.945 1.00 0.00 H new ATOM 0 HB VAL A 12 9.364 0.876 -0.145 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.263 -0.263 1.806 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.988 0.064 2.097 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.749 1.102 2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.937 1.106 0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.306 2.566 1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.602 2.547 -0.422 1.00 0.00 H new ATOM 193 N SER A 13 9.663 3.077 -1.471 1.00 0.00 N ATOM 194 CA SER A 13 9.629 3.941 -2.688 1.00 0.00 C ATOM 195 C SER A 13 8.173 4.174 -3.111 1.00 0.00 C ATOM 196 O SER A 13 7.253 3.526 -2.630 1.00 0.00 O ATOM 197 CB SER A 13 10.390 3.267 -3.835 1.00 0.00 C ATOM 198 OG SER A 13 11.769 3.598 -3.744 1.00 0.00 O ATOM 0 H SER A 13 9.331 2.125 -1.627 1.00 0.00 H new ATOM 0 HA SER A 13 10.102 4.895 -2.458 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.260 2.186 -3.787 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.989 3.594 -4.794 1.00 0.00 H new ATOM 0 HG SER A 13 12.258 3.167 -4.476 1.00 0.00 H new ATOM 204 N ARG A 14 7.993 5.111 -4.015 1.00 0.00 N ATOM 205 CA ARG A 14 6.656 5.497 -4.564 1.00 0.00 C ATOM 206 C ARG A 14 5.774 4.276 -4.868 1.00 0.00 C ATOM 207 O ARG A 14 4.600 4.303 -4.548 1.00 0.00 O ATOM 208 CB ARG A 14 6.861 6.315 -5.845 1.00 0.00 C ATOM 209 CG ARG A 14 5.713 7.307 -6.024 1.00 0.00 C ATOM 210 CD ARG A 14 6.025 8.228 -7.206 1.00 0.00 C ATOM 211 NE ARG A 14 4.863 9.133 -7.426 1.00 0.00 N ATOM 212 CZ ARG A 14 5.047 10.417 -7.597 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.454 11.141 -6.585 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.824 10.963 -8.766 1.00 0.00 N ATOM 0 H ARG A 14 8.763 5.649 -4.412 1.00 0.00 H new ATOM 0 HA ARG A 14 6.140 6.087 -3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.810 6.850 -5.796 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.914 5.649 -6.706 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.779 6.773 -6.200 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.578 7.894 -5.115 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.924 8.810 -7.004 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.221 7.639 -8.102 1.00 0.00 H new ATOM 0 HE ARG A 14 3.918 8.750 -7.443 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.623 10.703 -5.680 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.602 12.143 -6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.506 10.387 -9.546 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.968 11.964 -8.897 1.00 0.00 H new ATOM 228 N THR A 15 6.308 3.235 -5.469 1.00 0.00 N ATOM 229 CA THR A 15 5.489 2.026 -5.788 1.00 0.00 C ATOM 230 C THR A 15 5.511 0.997 -4.657 1.00 0.00 C ATOM 231 O THR A 15 4.479 0.421 -4.384 1.00 0.00 O ATOM 232 CB THR A 15 5.923 1.295 -7.061 1.00 0.00 C ATOM 233 OG1 THR A 15 7.058 1.891 -7.678 1.00 0.00 O ATOM 234 CG2 THR A 15 4.753 1.263 -8.041 1.00 0.00 C ATOM 0 H THR A 15 7.286 3.175 -5.753 1.00 0.00 H new ATOM 0 HA THR A 15 4.487 2.431 -5.932 1.00 0.00 H new ATOM 0 HB THR A 15 6.214 0.283 -6.779 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.295 1.386 -8.484 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.054 0.744 -8.951 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.912 0.740 -7.586 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.456 2.283 -8.287 1.00 0.00 H new ATOM 242 N THR A 16 6.630 0.759 -4.011 1.00 0.00 N ATOM 243 CA THR A 16 6.681 -0.245 -2.898 1.00 0.00 C ATOM 244 C THR A 16 5.624 0.099 -1.854 1.00 0.00 C ATOM 245 O THR A 16 4.956 -0.777 -1.338 1.00 0.00 O ATOM 246 CB THR A 16 8.040 -0.360 -2.197 1.00 0.00 C ATOM 247 OG1 THR A 16 9.018 0.527 -2.735 1.00 0.00 O ATOM 248 CG2 THR A 16 8.514 -1.815 -2.268 1.00 0.00 C ATOM 0 H THR A 16 7.517 1.221 -4.209 1.00 0.00 H new ATOM 0 HA THR A 16 6.494 -1.210 -3.368 1.00 0.00 H new ATOM 0 HB THR A 16 7.911 -0.062 -1.157 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.898 0.306 -2.366 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.480 -1.908 -1.772 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.788 -2.459 -1.771 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.611 -2.115 -3.311 1.00 0.00 H new ATOM 256 N ALA A 17 5.478 1.366 -1.573 1.00 0.00 N ATOM 257 CA ALA A 17 4.466 1.827 -0.583 1.00 0.00 C ATOM 258 C ALA A 17 3.099 1.629 -1.245 1.00 0.00 C ATOM 259 O ALA A 17 2.185 1.175 -0.588 1.00 0.00 O ATOM 260 CB ALA A 17 4.748 3.282 -0.199 1.00 0.00 C ATOM 0 H ALA A 17 6.028 2.113 -1.996 1.00 0.00 H new ATOM 0 HA ALA A 17 4.497 1.263 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.006 3.617 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.743 3.356 0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.696 3.910 -1.089 1.00 0.00 H new ATOM 266 N SER A 18 2.993 1.938 -2.523 1.00 0.00 N ATOM 267 CA SER A 18 1.738 1.780 -3.335 1.00 0.00 C ATOM 268 C SER A 18 1.186 0.356 -3.155 1.00 0.00 C ATOM 269 O SER A 18 -0.016 0.151 -3.136 1.00 0.00 O ATOM 270 CB SER A 18 2.118 1.967 -4.809 1.00 0.00 C ATOM 271 OG SER A 18 0.999 2.401 -5.567 1.00 0.00 O ATOM 0 H SER A 18 3.773 2.314 -3.062 1.00 0.00 H new ATOM 0 HA SER A 18 0.987 2.505 -3.020 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.924 2.696 -4.892 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.495 1.028 -5.214 1.00 0.00 H new ATOM 0 HG SER A 18 1.263 2.516 -6.504 1.00 0.00 H new ATOM 277 N TYR A 19 2.079 -0.604 -3.018 1.00 0.00 N ATOM 278 CA TYR A 19 1.720 -2.039 -2.825 1.00 0.00 C ATOM 279 C TYR A 19 0.925 -2.129 -1.520 1.00 0.00 C ATOM 280 O TYR A 19 -0.162 -2.669 -1.456 1.00 0.00 O ATOM 281 CB TYR A 19 3.001 -2.857 -2.623 1.00 0.00 C ATOM 282 CG TYR A 19 3.970 -2.808 -3.792 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.636 -2.201 -5.014 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.233 -3.392 -3.639 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.553 -2.180 -6.068 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.153 -3.371 -4.694 1.00 0.00 C ATOM 287 CZ TYR A 19 5.815 -2.764 -5.911 1.00 0.00 C ATOM 288 OH TYR A 19 6.723 -2.743 -6.950 1.00 0.00 O ATOM 0 H TYR A 19 3.085 -0.434 -3.034 1.00 0.00 H new ATOM 0 HA TYR A 19 1.161 -2.410 -3.684 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.511 -2.496 -1.730 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.728 -3.896 -2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.664 -1.748 -5.140 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.499 -3.861 -2.703 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.288 -1.713 -7.005 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.126 -3.824 -4.570 1.00 0.00 H new ATOM 0 HH TYR A 19 7.549 -3.191 -6.672 1.00 0.00 H new ATOM 298 N VAL A 20 1.527 -1.573 -0.501 1.00 0.00 N ATOM 299 CA VAL A 20 0.970 -1.530 0.876 1.00 0.00 C ATOM 300 C VAL A 20 -0.297 -0.662 1.018 1.00 0.00 C ATOM 301 O VAL A 20 -1.099 -0.926 1.898 1.00 0.00 O ATOM 302 CB VAL A 20 2.083 -1.030 1.797 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.605 -0.961 3.246 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.281 -1.984 1.707 1.00 0.00 C ATOM 0 H VAL A 20 2.438 -1.121 -0.580 1.00 0.00 H new ATOM 0 HA VAL A 20 0.642 -2.534 1.147 1.00 0.00 H new ATOM 0 HB VAL A 20 2.371 -0.028 1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.416 -0.602 3.880 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.759 -0.278 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.299 -1.954 3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.077 -1.631 2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.974 -2.984 2.015 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.644 -2.016 0.680 1.00 0.00 H new ATOM 314 N ILE A 21 -0.483 0.344 0.192 1.00 0.00 N ATOM 315 CA ILE A 21 -1.683 1.232 0.275 1.00 0.00 C ATOM 316 C ILE A 21 -2.954 0.454 -0.085 1.00 0.00 C ATOM 317 O ILE A 21 -3.927 0.471 0.646 1.00 0.00 O ATOM 318 CB ILE A 21 -1.522 2.416 -0.683 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.160 3.075 -0.445 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.640 3.419 -0.413 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.117 4.529 -0.919 1.00 0.00 C ATOM 0 H ILE A 21 0.167 0.590 -0.555 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.771 1.599 1.298 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.578 2.076 -1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.077 3.037 0.618 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.611 2.505 -0.964 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.538 4.268 -1.089 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.606 2.940 -0.576 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.576 3.766 0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.871 4.946 -0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.325 4.569 -1.988 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.867 5.109 -0.381 1.00 0.00 H new ATOM 333 N ASN A 22 -2.916 -0.214 -1.216 1.00 0.00 N ATOM 334 CA ASN A 22 -4.063 -1.024 -1.727 1.00 0.00 C ATOM 335 C ASN A 22 -4.107 -2.442 -1.124 1.00 0.00 C ATOM 336 O ASN A 22 -5.047 -3.166 -1.402 1.00 0.00 O ATOM 337 CB ASN A 22 -3.899 -1.151 -3.247 1.00 0.00 C ATOM 338 CG ASN A 22 -3.985 0.215 -3.937 1.00 0.00 C ATOM 339 OD1 ASN A 22 -5.024 0.846 -3.942 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.927 0.701 -4.530 1.00 0.00 N ATOM 0 H ASN A 22 -2.100 -0.228 -1.828 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.988 -0.520 -1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.939 -1.614 -3.473 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.672 -1.810 -3.644 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.974 1.607 -4.995 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.054 0.174 -4.528 1.00 0.00 H new ATOM 347 N GLY A 23 -3.134 -2.851 -0.337 1.00 0.00 N ATOM 348 CA GLY A 23 -3.125 -4.224 0.261 1.00 0.00 C ATOM 349 C GLY A 23 -2.673 -5.217 -0.819 1.00 0.00 C ATOM 350 O GLY A 23 -3.202 -6.308 -0.923 1.00 0.00 O ATOM 0 H GLY A 23 -2.331 -2.276 -0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.451 -4.261 1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.118 -4.486 0.626 1.00 0.00 H new ATOM 354 N LYS A 24 -1.701 -4.818 -1.610 1.00 0.00 N ATOM 355 CA LYS A 24 -1.133 -5.640 -2.716 1.00 0.00 C ATOM 356 C LYS A 24 0.285 -6.136 -2.389 1.00 0.00 C ATOM 357 O LYS A 24 0.930 -6.697 -3.256 1.00 0.00 O ATOM 358 CB LYS A 24 -1.049 -4.743 -3.944 1.00 0.00 C ATOM 359 CG LYS A 24 -2.217 -4.990 -4.901 1.00 0.00 C ATOM 360 CD LYS A 24 -2.552 -3.702 -5.663 1.00 0.00 C ATOM 361 CE LYS A 24 -3.111 -4.025 -7.054 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.309 -3.330 -8.103 1.00 0.00 N ATOM 0 H LYS A 24 -1.260 -3.903 -1.521 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.768 -6.511 -2.874 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.047 -3.698 -3.633 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.108 -4.923 -4.463 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.960 -5.782 -5.604 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.090 -5.330 -4.343 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.280 -3.119 -5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.657 -3.087 -5.759 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.089 -5.102 -7.222 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.154 -3.714 -7.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.685 -3.569 -9.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.365 -2.302 -7.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.317 -3.635 -8.040 1.00 0.00 H new ATOM 376 N ALA A 25 0.766 -5.935 -1.178 1.00 0.00 N ATOM 377 CA ALA A 25 2.136 -6.370 -0.750 1.00 0.00 C ATOM 378 C ALA A 25 2.450 -7.802 -1.200 1.00 0.00 C ATOM 379 O ALA A 25 3.424 -8.004 -1.907 1.00 0.00 O ATOM 380 CB ALA A 25 2.248 -6.264 0.774 1.00 0.00 C ATOM 0 H ALA A 25 0.238 -5.467 -0.441 1.00 0.00 H new ATOM 0 HA ALA A 25 2.863 -5.713 -1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.243 -6.580 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.081 -5.231 1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.500 -6.906 1.239 1.00 0.00 H new ATOM 386 N LYS A 26 1.642 -8.763 -0.800 1.00 0.00 N ATOM 387 CA LYS A 26 1.826 -10.196 -1.165 1.00 0.00 C ATOM 388 C LYS A 26 1.816 -10.374 -2.691 1.00 0.00 C ATOM 389 O LYS A 26 2.548 -11.199 -3.206 1.00 0.00 O ATOM 390 CB LYS A 26 0.699 -11.027 -0.542 1.00 0.00 C ATOM 391 CG LYS A 26 0.708 -10.955 0.992 1.00 0.00 C ATOM 392 CD LYS A 26 1.992 -11.565 1.568 1.00 0.00 C ATOM 393 CE LYS A 26 1.715 -12.931 2.207 1.00 0.00 C ATOM 394 NZ LYS A 26 2.665 -13.181 3.331 1.00 0.00 N ATOM 0 H LYS A 26 0.828 -8.594 -0.209 1.00 0.00 H new ATOM 0 HA LYS A 26 2.790 -10.534 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.262 -10.672 -0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.799 -12.066 -0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.621 -9.916 1.311 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.159 -11.484 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.734 -11.674 0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.417 -10.891 2.312 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.689 -12.967 2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.813 -13.717 1.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.823 -14.204 3.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.570 -12.709 3.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.265 -12.805 4.214 1.00 0.00 H new ATOM 408 N GLN A 27 1.007 -9.605 -3.391 1.00 0.00 N ATOM 409 CA GLN A 27 0.912 -9.676 -4.887 1.00 0.00 C ATOM 410 C GLN A 27 2.269 -9.352 -5.523 1.00 0.00 C ATOM 411 O GLN A 27 2.618 -9.907 -6.549 1.00 0.00 O ATOM 412 CB GLN A 27 -0.047 -8.606 -5.418 1.00 0.00 C ATOM 413 CG GLN A 27 -1.392 -8.661 -4.696 1.00 0.00 C ATOM 414 CD GLN A 27 -2.546 -8.620 -5.699 1.00 0.00 C ATOM 415 OE1 GLN A 27 -3.351 -7.711 -5.686 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.673 -9.570 -6.585 1.00 0.00 N ATOM 0 H GLN A 27 0.390 -8.910 -2.971 1.00 0.00 H new ATOM 0 HA GLN A 27 0.573 -10.682 -5.134 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.398 -7.619 -5.289 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.200 -8.749 -6.488 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.454 -9.572 -4.100 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.474 -7.822 -4.005 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.004 -10.340 -6.607 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.441 -9.543 -7.255 1.00 0.00 H new ATOM 425 N TYR A 28 3.001 -8.449 -4.914 1.00 0.00 N ATOM 426 CA TYR A 28 4.326 -8.011 -5.409 1.00 0.00 C ATOM 427 C TYR A 28 5.448 -8.803 -4.720 1.00 0.00 C ATOM 428 O TYR A 28 5.684 -9.937 -5.099 1.00 0.00 O ATOM 429 CB TYR A 28 4.339 -6.503 -5.134 1.00 0.00 C ATOM 430 CG TYR A 28 3.263 -5.817 -5.949 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.199 -5.999 -7.335 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.331 -4.990 -5.315 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.207 -5.359 -8.086 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.343 -4.349 -6.066 1.00 0.00 C ATOM 435 CZ TYR A 28 1.281 -4.533 -7.447 1.00 0.00 C ATOM 436 OH TYR A 28 0.304 -3.890 -8.174 1.00 0.00 O ATOM 0 H TYR A 28 2.710 -7.983 -4.055 1.00 0.00 H new ATOM 0 HA TYR A 28 4.498 -8.201 -6.468 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.176 -6.318 -4.072 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.316 -6.088 -5.384 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.919 -6.636 -7.827 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.375 -4.847 -4.245 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.158 -5.503 -9.155 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.625 -3.709 -5.576 1.00 0.00 H new ATOM 0 HH TYR A 28 0.074 -4.428 -8.960 1.00 0.00 H new ATOM 446 N ARG A 29 6.126 -8.237 -3.743 1.00 0.00 N ATOM 447 CA ARG A 29 7.230 -8.941 -3.026 1.00 0.00 C ATOM 448 C ARG A 29 7.589 -8.276 -1.684 1.00 0.00 C ATOM 449 O ARG A 29 8.747 -8.116 -1.339 1.00 0.00 O ATOM 450 CB ARG A 29 8.439 -9.092 -3.961 1.00 0.00 C ATOM 451 CG ARG A 29 8.893 -7.738 -4.524 1.00 0.00 C ATOM 452 CD ARG A 29 10.174 -7.929 -5.341 1.00 0.00 C ATOM 453 NE ARG A 29 10.528 -6.660 -6.045 1.00 0.00 N ATOM 454 CZ ARG A 29 11.524 -5.927 -5.622 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.729 -6.145 -6.081 1.00 0.00 N ATOM 456 NH2 ARG A 29 11.302 -4.983 -4.743 1.00 0.00 N ATOM 0 H ARG A 29 5.950 -7.290 -3.409 1.00 0.00 H new ATOM 0 HA ARG A 29 6.882 -9.938 -2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.263 -9.555 -3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.182 -9.760 -4.783 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.110 -7.311 -5.150 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.069 -7.034 -3.710 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.991 -8.230 -4.686 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.036 -8.730 -6.067 1.00 0.00 H new ATOM 0 HE ARG A 29 9.990 -6.364 -6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.888 -6.884 -6.766 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.510 -5.576 -5.754 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.357 -4.824 -4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.074 -4.407 -4.408 1.00 0.00 H new ATOM 470 N VAL A 30 6.585 -7.909 -0.925 1.00 0.00 N ATOM 471 CA VAL A 30 6.787 -7.267 0.412 1.00 0.00 C ATOM 472 C VAL A 30 5.930 -8.047 1.435 1.00 0.00 C ATOM 473 O VAL A 30 5.291 -7.482 2.299 1.00 0.00 O ATOM 474 CB VAL A 30 6.459 -5.757 0.333 1.00 0.00 C ATOM 475 CG1 VAL A 30 6.935 -5.114 -0.969 1.00 0.00 C ATOM 476 CG2 VAL A 30 4.966 -5.467 0.391 1.00 0.00 C ATOM 0 H VAL A 30 5.606 -8.032 -1.185 1.00 0.00 H new ATOM 0 HA VAL A 30 7.826 -7.316 0.738 1.00 0.00 H new ATOM 0 HB VAL A 30 6.978 -5.344 1.198 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.677 -4.055 -0.967 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.016 -5.224 -1.055 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.452 -5.604 -1.815 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.802 -4.391 0.331 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.467 -5.957 -0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.558 -5.845 1.329 1.00 0.00 H new ATOM 486 N SER A 31 5.939 -9.360 1.293 1.00 0.00 N ATOM 487 CA SER A 31 5.203 -10.379 2.116 1.00 0.00 C ATOM 488 C SER A 31 4.907 -10.024 3.583 1.00 0.00 C ATOM 489 O SER A 31 3.823 -10.319 4.057 1.00 0.00 O ATOM 490 CB SER A 31 5.982 -11.699 2.023 1.00 0.00 C ATOM 491 OG SER A 31 5.244 -12.768 2.608 1.00 0.00 O ATOM 0 H SER A 31 6.490 -9.802 0.557 1.00 0.00 H new ATOM 0 HA SER A 31 4.203 -10.440 1.687 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.195 -11.927 0.979 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.942 -11.595 2.528 1.00 0.00 H new ATOM 0 HG SER A 31 5.759 -13.599 2.536 1.00 0.00 H new ATOM 497 N ASP A 32 5.836 -9.417 4.277 1.00 0.00 N ATOM 498 CA ASP A 32 5.627 -9.042 5.715 1.00 0.00 C ATOM 499 C ASP A 32 6.545 -7.895 6.141 1.00 0.00 C ATOM 500 O ASP A 32 6.083 -6.945 6.741 1.00 0.00 O ATOM 501 CB ASP A 32 5.870 -10.271 6.598 1.00 0.00 C ATOM 502 CG ASP A 32 4.645 -10.592 7.464 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.688 -11.148 6.946 1.00 0.00 O ATOM 504 OD2 ASP A 32 4.686 -10.284 8.643 1.00 0.00 O ATOM 0 H ASP A 32 6.749 -9.159 3.903 1.00 0.00 H new ATOM 0 HA ASP A 32 4.600 -8.697 5.834 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.108 -11.130 5.970 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.734 -10.095 7.239 1.00 0.00 H new ATOM 509 N LYS A 33 7.815 -7.996 5.828 1.00 0.00 N ATOM 510 CA LYS A 33 8.859 -6.974 6.159 1.00 0.00 C ATOM 511 C LYS A 33 8.324 -5.544 5.984 1.00 0.00 C ATOM 512 O LYS A 33 8.333 -4.771 6.924 1.00 0.00 O ATOM 513 CB LYS A 33 10.045 -7.189 5.219 1.00 0.00 C ATOM 514 CG LYS A 33 10.703 -8.554 5.457 1.00 0.00 C ATOM 515 CD LYS A 33 10.586 -9.415 4.193 1.00 0.00 C ATOM 516 CE LYS A 33 11.861 -9.306 3.348 1.00 0.00 C ATOM 517 NZ LYS A 33 11.926 -7.980 2.659 1.00 0.00 N ATOM 0 H LYS A 33 8.191 -8.799 5.324 1.00 0.00 H new ATOM 0 HA LYS A 33 9.154 -7.092 7.202 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.709 -7.120 4.184 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.779 -6.398 5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.752 -8.421 5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.224 -9.057 6.297 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.414 -10.455 4.469 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.725 -9.094 3.606 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.737 -9.434 3.984 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.883 -10.107 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.751 -7.958 2.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.059 -7.835 2.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.013 -7.224 3.368 1.00 0.00 H new ATOM 531 N THR A 34 7.863 -5.218 4.795 1.00 0.00 N ATOM 532 CA THR A 34 7.307 -3.860 4.500 1.00 0.00 C ATOM 533 C THR A 34 5.829 -3.786 4.903 1.00 0.00 C ATOM 534 O THR A 34 5.334 -2.687 5.035 1.00 0.00 O ATOM 535 CB THR A 34 7.503 -3.493 3.017 1.00 0.00 C ATOM 536 OG1 THR A 34 8.384 -2.385 2.922 1.00 0.00 O ATOM 537 CG2 THR A 34 6.192 -3.135 2.301 1.00 0.00 C ATOM 0 H THR A 34 7.850 -5.856 3.999 1.00 0.00 H new ATOM 0 HA THR A 34 7.855 -3.128 5.093 1.00 0.00 H new ATOM 0 HB THR A 34 7.913 -4.377 2.528 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.883 -2.435 2.080 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.402 -2.887 1.261 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.512 -3.986 2.341 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.731 -2.278 2.793 1.00 0.00 H new ATOM 545 N VAL A 35 5.134 -4.890 5.095 1.00 0.00 N ATOM 546 CA VAL A 35 3.696 -4.854 5.491 1.00 0.00 C ATOM 547 C VAL A 35 3.640 -4.048 6.790 1.00 0.00 C ATOM 548 O VAL A 35 3.251 -2.906 6.748 1.00 0.00 O ATOM 549 CB VAL A 35 3.178 -6.293 5.645 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.701 -6.332 6.018 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.315 -7.005 4.307 1.00 0.00 C ATOM 0 H VAL A 35 5.518 -5.829 4.990 1.00 0.00 H new ATOM 0 HA VAL A 35 3.054 -4.383 4.747 1.00 0.00 H new ATOM 0 HB VAL A 35 3.760 -6.769 6.434 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.378 -7.368 6.116 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.551 -5.814 6.965 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.116 -5.842 5.240 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.951 -8.028 4.400 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.729 -6.479 3.553 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.363 -7.019 4.008 1.00 0.00 H new ATOM 561 N GLU A 36 4.028 -4.595 7.914 1.00 0.00 N ATOM 562 CA GLU A 36 3.988 -3.802 9.191 1.00 0.00 C ATOM 563 C GLU A 36 4.768 -2.474 9.058 1.00 0.00 C ATOM 564 O GLU A 36 4.393 -1.494 9.674 1.00 0.00 O ATOM 565 CB GLU A 36 4.510 -4.607 10.394 1.00 0.00 C ATOM 566 CG GLU A 36 5.709 -5.498 10.021 1.00 0.00 C ATOM 567 CD GLU A 36 5.287 -6.973 9.923 1.00 0.00 C ATOM 568 OE1 GLU A 36 4.501 -7.300 9.045 1.00 0.00 O ATOM 569 OE2 GLU A 36 5.759 -7.757 10.731 1.00 0.00 O ATOM 0 H GLU A 36 4.370 -5.551 8.008 1.00 0.00 H new ATOM 0 HA GLU A 36 2.939 -3.571 9.376 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.803 -3.921 11.189 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.707 -5.229 10.789 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.128 -5.171 9.069 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.495 -5.389 10.769 1.00 0.00 H new ATOM 576 N LYS A 37 5.823 -2.442 8.270 1.00 0.00 N ATOM 577 CA LYS A 37 6.664 -1.216 8.049 1.00 0.00 C ATOM 578 C LYS A 37 5.875 -0.094 7.347 1.00 0.00 C ATOM 579 O LYS A 37 5.727 1.001 7.859 1.00 0.00 O ATOM 580 CB LYS A 37 7.841 -1.601 7.140 1.00 0.00 C ATOM 581 CG LYS A 37 8.955 -0.555 7.210 1.00 0.00 C ATOM 582 CD LYS A 37 9.826 -0.631 5.951 1.00 0.00 C ATOM 583 CE LYS A 37 11.020 0.315 6.110 1.00 0.00 C ATOM 584 NZ LYS A 37 11.962 0.194 4.957 1.00 0.00 N ATOM 0 H LYS A 37 6.148 -3.256 7.748 1.00 0.00 H new ATOM 0 HA LYS A 37 6.994 -0.851 9.022 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.232 -2.574 7.438 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.494 -1.699 6.111 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.524 0.442 7.304 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.567 -0.722 8.096 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.174 -1.652 5.795 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.242 -0.355 5.073 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.665 1.343 6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.546 0.089 7.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.927 0.421 5.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.937 -0.778 4.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.679 0.855 4.206 1.00 0.00 H new ATOM 598 N VAL A 38 5.396 -0.398 6.167 1.00 0.00 N ATOM 599 CA VAL A 38 4.618 0.540 5.307 1.00 0.00 C ATOM 600 C VAL A 38 3.133 0.551 5.685 1.00 0.00 C ATOM 601 O VAL A 38 2.540 1.615 5.670 1.00 0.00 O ATOM 602 CB VAL A 38 4.856 0.108 3.850 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.064 0.940 2.847 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.336 0.249 3.494 1.00 0.00 C ATOM 0 H VAL A 38 5.524 -1.317 5.743 1.00 0.00 H new ATOM 0 HA VAL A 38 4.951 1.568 5.448 1.00 0.00 H new ATOM 0 HB VAL A 38 4.524 -0.928 3.786 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.273 0.588 1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.998 0.840 3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.354 1.987 2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.493 -0.060 2.460 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.641 1.289 3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.931 -0.381 4.155 1.00 0.00 H new ATOM 614 N MET A 39 2.548 -0.582 6.020 1.00 0.00 N ATOM 615 CA MET A 39 1.100 -0.634 6.405 1.00 0.00 C ATOM 616 C MET A 39 0.899 0.209 7.664 1.00 0.00 C ATOM 617 O MET A 39 -0.120 0.858 7.793 1.00 0.00 O ATOM 618 CB MET A 39 0.599 -2.052 6.706 1.00 0.00 C ATOM 619 CG MET A 39 0.825 -3.027 5.543 1.00 0.00 C ATOM 620 SD MET A 39 -0.684 -3.202 4.557 1.00 0.00 S ATOM 621 CE MET A 39 0.065 -3.967 3.097 1.00 0.00 C ATOM 0 H MET A 39 3.023 -1.484 6.042 1.00 0.00 H new ATOM 0 HA MET A 39 0.534 -0.257 5.554 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.106 -2.430 7.594 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.465 -2.014 6.939 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.638 -2.668 4.913 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.128 -4.000 5.930 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.438 -3.607 2.199 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.122 -3.705 3.051 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.038 -5.050 3.161 1.00 0.00 H new ATOM 631 N ALA A 40 1.863 0.200 8.564 1.00 0.00 N ATOM 632 CA ALA A 40 1.782 0.997 9.829 1.00 0.00 C ATOM 633 C ALA A 40 1.482 2.467 9.500 1.00 0.00 C ATOM 634 O ALA A 40 0.803 3.113 10.270 1.00 0.00 O ATOM 635 CB ALA A 40 3.111 0.930 10.587 1.00 0.00 C ATOM 0 H ALA A 40 2.722 -0.342 8.467 1.00 0.00 H new ATOM 0 HA ALA A 40 0.987 0.580 10.447 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.037 1.514 11.504 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.337 -0.107 10.835 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.907 1.335 9.962 1.00 0.00 H new ATOM 641 N VAL A 41 1.969 2.971 8.383 1.00 0.00 N ATOM 642 CA VAL A 41 1.740 4.382 7.951 1.00 0.00 C ATOM 643 C VAL A 41 0.452 4.413 7.112 1.00 0.00 C ATOM 644 O VAL A 41 -0.399 5.250 7.344 1.00 0.00 O ATOM 645 CB VAL A 41 3.010 4.845 7.201 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.781 5.169 5.725 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.613 6.064 7.903 1.00 0.00 C ATOM 0 H VAL A 41 2.539 2.432 7.731 1.00 0.00 H new ATOM 0 HA VAL A 41 1.587 5.078 8.776 1.00 0.00 H new ATOM 0 HB VAL A 41 3.698 4.000 7.227 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.720 5.486 5.272 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.411 4.282 5.211 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.048 5.971 5.638 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.508 6.385 7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.885 6.875 7.913 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.876 5.801 8.927 1.00 0.00 H new ATOM 657 N VAL A 42 0.295 3.520 6.160 1.00 0.00 N ATOM 658 CA VAL A 42 -0.935 3.479 5.303 1.00 0.00 C ATOM 659 C VAL A 42 -2.180 3.418 6.202 1.00 0.00 C ATOM 660 O VAL A 42 -3.107 4.182 5.999 1.00 0.00 O ATOM 661 CB VAL A 42 -0.859 2.271 4.353 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.151 2.116 3.548 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.309 2.453 3.375 1.00 0.00 C ATOM 0 H VAL A 42 0.984 2.802 5.937 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.002 4.380 4.694 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.712 1.378 4.961 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.066 1.254 2.886 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.989 1.969 4.230 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.320 3.014 2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.359 1.595 2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.157 3.361 2.792 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.242 2.532 3.933 1.00 0.00 H new ATOM 673 N ARG A 43 -2.197 2.533 7.171 1.00 0.00 N ATOM 674 CA ARG A 43 -3.348 2.394 8.098 1.00 0.00 C ATOM 675 C ARG A 43 -3.345 3.459 9.211 1.00 0.00 C ATOM 676 O ARG A 43 -4.386 3.697 9.797 1.00 0.00 O ATOM 677 CB ARG A 43 -3.358 0.960 8.642 1.00 0.00 C ATOM 678 CG ARG A 43 -2.338 0.773 9.773 1.00 0.00 C ATOM 679 CD ARG A 43 -3.038 0.846 11.134 1.00 0.00 C ATOM 680 NE ARG A 43 -3.333 -0.534 11.616 1.00 0.00 N ATOM 681 CZ ARG A 43 -4.567 -0.922 11.803 1.00 0.00 C ATOM 682 NH1 ARG A 43 -5.202 -0.543 12.883 1.00 0.00 N ATOM 683 NH2 ARG A 43 -5.157 -1.678 10.912 1.00 0.00 N ATOM 0 H ARG A 43 -1.432 1.884 7.357 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.275 2.574 7.554 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.355 0.717 9.008 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.137 0.263 7.834 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.836 -0.189 9.665 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.569 1.543 9.710 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.405 1.366 11.853 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.962 1.418 11.050 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.566 -1.180 11.801 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.734 0.049 13.569 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.165 -0.840 13.039 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.654 -1.964 10.072 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.120 -1.981 11.058 1.00 0.00 H new ATOM 697 N GLU A 44 -2.225 4.090 9.486 1.00 0.00 N ATOM 698 CA GLU A 44 -2.136 5.150 10.541 1.00 0.00 C ATOM 699 C GLU A 44 -2.891 6.361 9.985 1.00 0.00 C ATOM 700 O GLU A 44 -3.682 6.985 10.669 1.00 0.00 O ATOM 701 CB GLU A 44 -0.653 5.459 10.827 1.00 0.00 C ATOM 702 CG GLU A 44 -0.347 6.946 11.072 1.00 0.00 C ATOM 703 CD GLU A 44 -0.831 7.424 12.452 1.00 0.00 C ATOM 704 OE1 GLU A 44 -0.314 6.939 13.446 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.708 8.274 12.491 1.00 0.00 O ATOM 0 H GLU A 44 -1.343 3.907 9.007 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.577 4.845 11.490 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.338 4.888 11.700 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.054 5.112 9.985 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.727 7.112 10.989 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.823 7.545 10.295 1.00 0.00 H new ATOM 712 N HIS A 45 -2.631 6.665 8.736 1.00 0.00 N ATOM 713 CA HIS A 45 -3.272 7.802 8.027 1.00 0.00 C ATOM 714 C HIS A 45 -4.608 7.367 7.398 1.00 0.00 C ATOM 715 O HIS A 45 -5.395 8.217 7.023 1.00 0.00 O ATOM 716 CB HIS A 45 -2.264 8.247 6.973 1.00 0.00 C ATOM 717 CG HIS A 45 -0.980 8.660 7.651 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.857 9.796 8.434 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.256 8.063 7.675 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.410 9.841 8.886 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.133 8.808 8.452 1.00 0.00 N ATOM 0 H HIS A 45 -1.970 6.143 8.160 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.516 8.622 8.702 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.073 7.435 6.271 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.668 9.079 6.396 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.592 10.475 8.632 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.510 7.146 7.163 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.796 10.622 9.525 1.00 0.00 H new ATOM 729 N ASN A 46 -4.853 6.073 7.286 1.00 0.00 N ATOM 730 CA ASN A 46 -6.102 5.485 6.697 1.00 0.00 C ATOM 731 C ASN A 46 -6.126 5.660 5.170 1.00 0.00 C ATOM 732 O ASN A 46 -7.180 5.662 4.549 1.00 0.00 O ATOM 733 CB ASN A 46 -7.315 6.158 7.344 1.00 0.00 C ATOM 734 CG ASN A 46 -8.578 5.300 7.199 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.451 5.617 6.416 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.731 4.220 7.916 1.00 0.00 N ATOM 0 H ASN A 46 -4.191 5.364 7.601 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.129 4.414 6.899 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.114 6.335 8.400 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.481 7.132 6.883 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.575 3.656 7.814 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.007 3.940 8.578 1.00 0.00 H new ATOM 743 N TYR A 47 -4.969 5.802 4.567 1.00 0.00 N ATOM 744 CA TYR A 47 -4.862 5.978 3.089 1.00 0.00 C ATOM 745 C TYR A 47 -5.129 4.662 2.343 1.00 0.00 C ATOM 746 O TYR A 47 -4.260 3.820 2.198 1.00 0.00 O ATOM 747 CB TYR A 47 -3.487 6.548 2.725 1.00 0.00 C ATOM 748 CG TYR A 47 -3.631 7.323 1.441 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.345 8.525 1.438 1.00 0.00 C ATOM 750 CD2 TYR A 47 -3.063 6.837 0.260 1.00 0.00 C ATOM 751 CE1 TYR A 47 -4.495 9.244 0.249 1.00 0.00 C ATOM 752 CE2 TYR A 47 -3.208 7.556 -0.930 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.926 8.760 -0.936 1.00 0.00 C ATOM 754 OH TYR A 47 -4.076 9.471 -2.109 1.00 0.00 O ATOM 0 H TYR A 47 -4.073 5.803 5.054 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.628 6.687 2.775 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.119 7.195 3.522 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.760 5.744 2.606 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.780 8.898 2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.513 5.908 0.267 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.049 10.171 0.244 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.768 7.184 -1.843 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.621 9.000 -2.838 1.00 0.00 H new