USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 486 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 1 MET N :NH3+ -166:sc= 1.27 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 15:sc= -0.741 USER MOD Single : A 1 MET CE :methyl -148:sc= -0.0673 (180deg=-0.384) USER MOD Single : A 2 TYR OH : rot -148:sc= 0.0558 USER MOD Single : A 3 LYS NZ :NH3+ -141:sc= 0.0551 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -7.76! C(o=-7.8!,f=-7.9!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.0019) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 41:sc= 1.09 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000177) USER MOD Single : A 37 LYS NZ :NH3+ -146:sc= -0.106 (180deg=-1.61!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -84:sc= 1.18 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot -169:sc= -0.347 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 55 ASN : amide:sc= -0.219 K(o=-0.22,f=-1.7!) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.206 7.797 1.274 1.00 0.00 N ATOM 2 CA MET A 1 -4.324 7.082 0.313 1.00 0.00 C ATOM 3 C MET A 1 -5.137 6.197 -0.626 1.00 0.00 C ATOM 4 O MET A 1 -5.883 5.322 -0.183 1.00 0.00 O ATOM 5 CB MET A 1 -3.326 6.236 1.107 1.00 0.00 C ATOM 6 CG MET A 1 -1.903 6.325 0.584 1.00 0.00 C ATOM 7 SD MET A 1 -0.737 5.370 1.574 1.00 0.00 S ATOM 8 CE MET A 1 -0.373 6.535 2.886 1.00 0.00 C ATOM 0 H1 MET A 1 -4.670 8.559 1.736 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.017 8.203 0.765 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.548 7.129 1.994 1.00 0.00 H new ATOM 0 HA MET A 1 -3.795 7.811 -0.301 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.342 6.554 2.150 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.648 5.195 1.086 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.876 5.969 -0.446 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.590 7.369 0.569 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.654 6.393 3.224 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.495 7.552 2.514 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.056 6.369 3.720 1.00 0.00 H new ATOM 20 N TYR A 2 -4.988 6.431 -1.926 1.00 0.00 N ATOM 21 CA TYR A 2 -5.711 5.657 -2.928 1.00 0.00 C ATOM 22 C TYR A 2 -5.001 4.336 -3.213 1.00 0.00 C ATOM 23 O TYR A 2 -3.788 4.218 -3.026 1.00 0.00 O ATOM 24 CB TYR A 2 -5.856 6.464 -4.220 1.00 0.00 C ATOM 25 CG TYR A 2 -7.202 7.134 -4.366 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.664 8.024 -3.403 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.013 6.879 -5.465 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.895 8.639 -3.532 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.244 7.490 -5.601 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.680 8.370 -4.633 1.00 0.00 C ATOM 31 OH TYR A 2 -10.900 8.980 -4.766 1.00 0.00 O ATOM 0 H TYR A 2 -4.374 7.149 -2.310 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.703 5.436 -2.534 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.075 7.224 -4.253 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.694 5.803 -5.072 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.051 8.238 -2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.675 6.191 -6.226 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.240 9.327 -2.774 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.862 7.280 -6.461 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.516 8.381 -5.238 1.00 0.00 H new ATOM 41 N LYS A 3 -5.764 3.348 -3.665 1.00 0.00 N ATOM 42 CA LYS A 3 -5.214 2.033 -3.976 1.00 0.00 C ATOM 43 C LYS A 3 -4.355 2.085 -5.235 1.00 0.00 C ATOM 44 O LYS A 3 -3.393 1.329 -5.373 1.00 0.00 O ATOM 45 CB LYS A 3 -6.347 1.019 -4.157 1.00 0.00 C ATOM 46 CG LYS A 3 -5.866 -0.379 -4.508 1.00 0.00 C ATOM 47 CD LYS A 3 -6.665 -0.973 -5.657 1.00 0.00 C ATOM 48 CE LYS A 3 -6.722 -2.490 -5.572 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.649 -3.071 -6.583 1.00 0.00 N ATOM 0 H LYS A 3 -6.768 3.432 -3.825 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.583 1.722 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.931 0.972 -3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.016 1.371 -4.942 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.810 -0.344 -4.778 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.951 -1.024 -3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.677 -0.569 -5.645 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.215 -0.678 -6.605 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.722 -2.899 -5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.044 -2.785 -4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.169 -3.866 -6.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.323 -2.343 -6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.103 -3.410 -7.400 1.00 0.00 H new ATOM 63 N LYS A 4 -4.708 2.982 -6.151 1.00 0.00 N ATOM 64 CA LYS A 4 -3.968 3.129 -7.399 1.00 0.00 C ATOM 65 C LYS A 4 -2.542 3.606 -7.140 1.00 0.00 C ATOM 66 O LYS A 4 -1.604 3.191 -7.820 1.00 0.00 O ATOM 67 CB LYS A 4 -4.685 4.114 -8.326 1.00 0.00 C ATOM 68 CG LYS A 4 -4.174 4.085 -9.757 1.00 0.00 C ATOM 69 CD LYS A 4 -4.799 5.188 -10.594 1.00 0.00 C ATOM 70 CE LYS A 4 -3.887 6.401 -10.690 1.00 0.00 C ATOM 71 NZ LYS A 4 -4.313 7.491 -9.768 1.00 0.00 N ATOM 0 H LYS A 4 -5.500 3.617 -6.052 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.921 2.152 -7.879 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.752 3.890 -8.325 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.571 5.123 -7.929 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.090 4.195 -9.759 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.397 3.116 -10.205 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.011 4.811 -11.595 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.753 5.482 -10.156 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.864 6.106 -10.455 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.884 6.773 -11.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.666 8.299 -9.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.279 7.791 -10.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.291 7.145 -8.788 1.00 0.00 H new ATOM 85 N ASP A 5 -2.386 4.482 -6.151 1.00 0.00 N ATOM 86 CA ASP A 5 -1.075 5.015 -5.804 1.00 0.00 C ATOM 87 C ASP A 5 -0.193 3.939 -5.177 1.00 0.00 C ATOM 88 O ASP A 5 0.952 3.744 -5.587 1.00 0.00 O ATOM 89 CB ASP A 5 -1.221 6.195 -4.839 1.00 0.00 C ATOM 90 CG ASP A 5 -0.234 7.307 -5.134 1.00 0.00 C ATOM 91 OD1 ASP A 5 0.936 7.190 -4.707 1.00 0.00 O ATOM 92 OD2 ASP A 5 -0.629 8.295 -5.788 1.00 0.00 O ATOM 0 H ASP A 5 -3.151 4.836 -5.577 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.598 5.358 -6.722 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.236 6.588 -4.900 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.076 5.845 -3.817 1.00 0.00 H new ATOM 97 N VAL A 6 -0.732 3.244 -4.181 1.00 0.00 N ATOM 98 CA VAL A 6 -0.004 2.194 -3.495 1.00 0.00 C ATOM 99 C VAL A 6 0.493 1.132 -4.473 1.00 0.00 C ATOM 100 O VAL A 6 1.665 0.756 -4.453 1.00 0.00 O ATOM 101 CB VAL A 6 -0.886 1.519 -2.427 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.021 0.775 -1.438 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.759 2.542 -1.711 1.00 0.00 C ATOM 0 H VAL A 6 -1.679 3.394 -3.832 1.00 0.00 H new ATOM 0 HA VAL A 6 0.854 2.663 -3.013 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.546 0.808 -2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.653 0.301 -0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.556 0.012 -1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.659 1.474 -0.951 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.371 2.038 -0.963 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.126 3.283 -1.223 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.406 3.038 -2.434 1.00 0.00 H new ATOM 113 N ILE A 7 -0.407 0.654 -5.325 1.00 0.00 N ATOM 114 CA ILE A 7 -0.062 -0.364 -6.311 1.00 0.00 C ATOM 115 C ILE A 7 1.001 0.147 -7.281 1.00 0.00 C ATOM 116 O ILE A 7 1.797 -0.631 -7.809 1.00 0.00 O ATOM 117 CB ILE A 7 -1.307 -0.814 -7.106 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.290 -1.537 -6.182 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.909 -1.713 -8.270 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.519 -2.063 -6.894 1.00 0.00 C ATOM 0 H ILE A 7 -1.381 0.955 -5.353 1.00 0.00 H new ATOM 0 HA ILE A 7 0.338 -1.218 -5.765 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.795 0.071 -7.513 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.777 -2.369 -5.699 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.603 -0.854 -5.392 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.802 -2.018 -8.816 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.243 -1.168 -8.939 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.397 -2.597 -7.889 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.169 -2.563 -6.176 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.056 -1.233 -7.354 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.217 -2.772 -7.665 1.00 0.00 H new ATOM 132 N ASP A 8 1.013 1.454 -7.509 1.00 0.00 N ATOM 133 CA ASP A 8 1.980 2.065 -8.410 1.00 0.00 C ATOM 134 C ASP A 8 3.344 2.165 -7.742 1.00 0.00 C ATOM 135 O ASP A 8 4.376 2.202 -8.414 1.00 0.00 O ATOM 136 CB ASP A 8 1.500 3.453 -8.844 1.00 0.00 C ATOM 137 CG ASP A 8 1.417 3.592 -10.351 1.00 0.00 C ATOM 138 OD1 ASP A 8 2.479 3.578 -11.008 1.00 0.00 O ATOM 139 OD2 ASP A 8 0.289 3.712 -10.875 1.00 0.00 O ATOM 0 H ASP A 8 0.362 2.112 -7.081 1.00 0.00 H new ATOM 0 HA ASP A 8 2.073 1.434 -9.294 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.519 3.647 -8.410 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.179 4.209 -8.449 1.00 0.00 H new ATOM 144 N HIS A 9 3.343 2.206 -6.414 1.00 0.00 N ATOM 145 CA HIS A 9 4.580 2.298 -5.655 1.00 0.00 C ATOM 146 C HIS A 9 5.181 0.911 -5.441 1.00 0.00 C ATOM 147 O HIS A 9 6.400 0.748 -5.409 1.00 0.00 O ATOM 148 CB HIS A 9 4.325 2.981 -4.307 1.00 0.00 C ATOM 149 CG HIS A 9 5.478 2.892 -3.353 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.323 3.950 -3.089 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.923 1.859 -2.597 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.238 3.572 -2.213 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.017 2.309 -1.899 1.00 0.00 N ATOM 0 H HIS A 9 2.498 2.177 -5.843 1.00 0.00 H new ATOM 0 HA HIS A 9 5.291 2.898 -6.223 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.091 4.031 -4.481 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.447 2.531 -3.843 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.497 0.868 -2.552 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.031 4.191 -1.821 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.570 1.756 -1.244 1.00 0.00 H new ATOM 162 N PHE A 10 4.311 -0.083 -5.295 1.00 0.00 N ATOM 163 CA PHE A 10 4.745 -1.457 -5.083 1.00 0.00 C ATOM 164 C PHE A 10 4.944 -2.183 -6.409 1.00 0.00 C ATOM 165 O PHE A 10 5.909 -2.928 -6.582 1.00 0.00 O ATOM 166 CB PHE A 10 3.722 -2.202 -4.230 1.00 0.00 C ATOM 167 CG PHE A 10 3.906 -1.977 -2.759 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.777 -2.769 -2.033 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.213 -0.973 -2.106 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.954 -2.566 -0.678 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.384 -0.763 -0.751 1.00 0.00 C ATOM 172 CZ PHE A 10 4.255 -1.561 -0.035 1.00 0.00 C ATOM 0 H PHE A 10 3.299 0.039 -5.320 1.00 0.00 H new ATOM 0 HA PHE A 10 5.702 -1.433 -4.562 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.719 -1.886 -4.517 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.792 -3.269 -4.440 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.325 -3.555 -2.531 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.531 -0.347 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.637 -3.191 -0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.837 0.024 -0.252 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.390 -1.400 1.024 1.00 0.00 H new ATOM 182 N GLY A 11 4.022 -1.964 -7.341 1.00 0.00 N ATOM 183 CA GLY A 11 4.111 -2.610 -8.638 1.00 0.00 C ATOM 184 C GLY A 11 3.283 -3.879 -8.706 1.00 0.00 C ATOM 185 O GLY A 11 2.800 -4.259 -9.774 1.00 0.00 O ATOM 0 H GLY A 11 3.215 -1.351 -7.222 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.775 -1.918 -9.410 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.153 -2.847 -8.853 1.00 0.00 H new ATOM 189 N THR A 12 3.116 -4.532 -7.560 1.00 0.00 N ATOM 190 CA THR A 12 2.341 -5.762 -7.482 1.00 0.00 C ATOM 191 C THR A 12 1.631 -5.864 -6.137 1.00 0.00 C ATOM 192 O THR A 12 2.217 -5.575 -5.092 1.00 0.00 O ATOM 193 CB THR A 12 3.247 -6.979 -7.689 1.00 0.00 C ATOM 194 OG1 THR A 12 4.541 -6.734 -7.164 1.00 0.00 O ATOM 195 CG2 THR A 12 3.408 -7.365 -9.143 1.00 0.00 C ATOM 0 H THR A 12 3.510 -4.227 -6.670 1.00 0.00 H new ATOM 0 HA THR A 12 1.591 -5.743 -8.273 1.00 0.00 H new ATOM 0 HB THR A 12 2.755 -7.799 -7.165 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.105 -7.523 -7.304 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.062 -8.234 -9.219 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.433 -7.607 -9.565 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.846 -6.533 -9.694 1.00 0.00 H new ATOM 203 N GLN A 13 0.367 -6.271 -6.166 1.00 0.00 N ATOM 204 CA GLN A 13 -0.424 -6.405 -4.946 1.00 0.00 C ATOM 205 C GLN A 13 0.314 -7.235 -3.896 1.00 0.00 C ATOM 206 O GLN A 13 0.431 -6.827 -2.741 1.00 0.00 O ATOM 207 CB GLN A 13 -1.779 -7.046 -5.258 1.00 0.00 C ATOM 208 CG GLN A 13 -1.673 -8.354 -6.025 1.00 0.00 C ATOM 209 CD GLN A 13 -3.013 -8.838 -6.539 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.418 -9.972 -6.282 1.00 0.00 O ATOM 211 NE2 GLN A 13 -3.711 -7.979 -7.274 1.00 0.00 N ATOM 0 H GLN A 13 -0.133 -6.514 -7.021 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.584 -5.406 -4.541 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.310 -7.225 -4.323 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.379 -6.343 -5.836 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.991 -8.224 -6.865 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.239 -9.116 -5.378 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.338 -7.049 -7.463 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.620 -8.250 -7.649 1.00 0.00 H new ATOM 220 N ARG A 14 0.808 -8.399 -4.309 1.00 0.00 N ATOM 221 CA ARG A 14 1.533 -9.294 -3.408 1.00 0.00 C ATOM 222 C ARG A 14 2.560 -8.533 -2.572 1.00 0.00 C ATOM 223 O ARG A 14 2.702 -8.778 -1.374 1.00 0.00 O ATOM 224 CB ARG A 14 2.233 -10.397 -4.207 1.00 0.00 C ATOM 225 CG ARG A 14 2.328 -11.718 -3.462 1.00 0.00 C ATOM 226 CD ARG A 14 3.705 -12.348 -3.608 1.00 0.00 C ATOM 227 NE ARG A 14 4.718 -11.640 -2.826 1.00 0.00 N ATOM 228 CZ ARG A 14 5.566 -10.745 -3.333 1.00 0.00 C ATOM 229 NH1 ARG A 14 5.532 -10.435 -4.624 1.00 0.00 N ATOM 230 NH2 ARG A 14 6.453 -10.156 -2.542 1.00 0.00 N ATOM 0 H ARG A 14 0.720 -8.746 -5.264 1.00 0.00 H new ATOM 0 HA ARG A 14 0.806 -9.741 -2.730 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.695 -10.554 -5.142 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.237 -10.064 -4.469 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.112 -11.557 -2.406 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.571 -12.405 -3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.663 -13.389 -3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.994 -12.349 -4.659 1.00 0.00 H new ATOM 0 HE ARG A 14 4.780 -11.844 -1.829 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.852 -10.883 -5.238 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.186 -9.749 -5.001 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.485 -10.388 -1.549 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.103 -9.471 -2.926 1.00 0.00 H new ATOM 244 N ALA A 15 3.273 -7.611 -3.210 1.00 0.00 N ATOM 245 CA ALA A 15 4.283 -6.817 -2.524 1.00 0.00 C ATOM 246 C ALA A 15 3.672 -6.033 -1.367 1.00 0.00 C ATOM 247 O ALA A 15 4.185 -6.057 -0.247 1.00 0.00 O ATOM 248 CB ALA A 15 4.967 -5.874 -3.501 1.00 0.00 C ATOM 0 H ALA A 15 3.169 -7.396 -4.202 1.00 0.00 H new ATOM 0 HA ALA A 15 5.028 -7.498 -2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.719 -5.287 -2.974 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.446 -6.453 -4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.227 -5.205 -3.940 1.00 0.00 H new ATOM 254 N VAL A 16 2.574 -5.338 -1.644 1.00 0.00 N ATOM 255 CA VAL A 16 1.891 -4.547 -0.630 1.00 0.00 C ATOM 256 C VAL A 16 1.460 -5.416 0.546 1.00 0.00 C ATOM 257 O VAL A 16 1.713 -5.081 1.704 1.00 0.00 O ATOM 258 CB VAL A 16 0.649 -3.829 -1.202 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.430 -2.519 -0.477 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.781 -3.587 -2.699 1.00 0.00 C ATOM 0 H VAL A 16 2.138 -5.307 -2.566 1.00 0.00 H new ATOM 0 HA VAL A 16 2.605 -3.798 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.214 -4.477 -1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.448 -2.019 -0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.276 -2.712 0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.304 -1.881 -0.606 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.112 -3.080 -3.066 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.656 -2.966 -2.891 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.893 -4.541 -3.213 1.00 0.00 H new ATOM 270 N ALA A 17 0.809 -6.534 0.242 1.00 0.00 N ATOM 271 CA ALA A 17 0.343 -7.452 1.277 1.00 0.00 C ATOM 272 C ALA A 17 1.509 -7.979 2.107 1.00 0.00 C ATOM 273 O ALA A 17 1.356 -8.268 3.294 1.00 0.00 O ATOM 274 CB ALA A 17 -0.426 -8.605 0.649 1.00 0.00 C ATOM 0 H ALA A 17 0.592 -6.827 -0.711 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.324 -6.905 1.943 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.768 -9.283 1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.286 -8.215 0.105 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.225 -9.144 -0.039 1.00 0.00 H new ATOM 280 N LYS A 18 2.671 -8.100 1.475 1.00 0.00 N ATOM 281 CA LYS A 18 3.863 -8.593 2.156 1.00 0.00 C ATOM 282 C LYS A 18 4.439 -7.527 3.082 1.00 0.00 C ATOM 283 O LYS A 18 4.970 -7.839 4.150 1.00 0.00 O ATOM 284 CB LYS A 18 4.918 -9.021 1.134 1.00 0.00 C ATOM 285 CG LYS A 18 4.818 -10.485 0.735 1.00 0.00 C ATOM 286 CD LYS A 18 5.899 -11.321 1.401 1.00 0.00 C ATOM 287 CE LYS A 18 6.014 -12.696 0.763 1.00 0.00 C ATOM 288 NZ LYS A 18 7.428 -13.151 0.674 1.00 0.00 N ATOM 0 H LYS A 18 2.813 -7.864 0.493 1.00 0.00 H new ATOM 0 HA LYS A 18 3.578 -9.456 2.757 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.820 -8.402 0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.909 -8.832 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.837 -10.872 1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.903 -10.574 -0.348 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.856 -10.804 1.329 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.675 -11.429 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.437 -13.415 1.345 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.578 -12.670 -0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.463 -14.092 0.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.973 -12.479 0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.838 -13.200 1.629 1.00 0.00 H new ATOM 302 N ALA A 19 4.335 -6.270 2.668 1.00 0.00 N ATOM 303 CA ALA A 19 4.847 -5.157 3.459 1.00 0.00 C ATOM 304 C ALA A 19 3.971 -4.903 4.681 1.00 0.00 C ATOM 305 O ALA A 19 4.475 -4.648 5.776 1.00 0.00 O ATOM 306 CB ALA A 19 4.942 -3.901 2.605 1.00 0.00 C ATOM 0 H ALA A 19 3.900 -5.995 1.787 1.00 0.00 H new ATOM 0 HA ALA A 19 5.845 -5.421 3.808 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.326 -3.079 3.209 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.615 -4.081 1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.953 -3.643 2.227 1.00 0.00 H new ATOM 312 N LEU A 20 2.659 -4.971 4.488 1.00 0.00 N ATOM 313 CA LEU A 20 1.713 -4.747 5.575 1.00 0.00 C ATOM 314 C LEU A 20 1.520 -6.013 6.402 1.00 0.00 C ATOM 315 O LEU A 20 1.266 -5.948 7.603 1.00 0.00 O ATOM 316 CB LEU A 20 0.368 -4.276 5.019 1.00 0.00 C ATOM 317 CG LEU A 20 0.415 -2.971 4.221 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.884 -2.762 3.461 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.692 -1.794 5.145 1.00 0.00 C ATOM 0 H LEU A 20 2.226 -5.180 3.588 1.00 0.00 H new ATOM 0 HA LEU A 20 2.122 -3.972 6.224 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.038 -5.060 4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.327 -4.151 5.849 1.00 0.00 H new ATOM 0 HG LEU A 20 1.226 -3.038 3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.831 -1.829 2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.040 -3.592 2.772 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.714 -2.715 4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.722 -0.873 4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.098 -1.724 5.893 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.651 -1.940 5.643 1.00 0.00 H new ATOM 331 N GLY A 21 1.643 -7.165 5.749 1.00 0.00 N ATOM 332 CA GLY A 21 1.478 -8.430 6.440 1.00 0.00 C ATOM 333 C GLY A 21 0.171 -9.121 6.097 1.00 0.00 C ATOM 334 O GLY A 21 -0.052 -10.267 6.490 1.00 0.00 O ATOM 0 H GLY A 21 1.854 -7.244 4.754 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.309 -9.088 6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.522 -8.260 7.516 1.00 0.00 H new ATOM 338 N ILE A 22 -0.697 -8.429 5.363 1.00 0.00 N ATOM 339 CA ILE A 22 -1.984 -8.991 4.973 1.00 0.00 C ATOM 340 C ILE A 22 -1.835 -9.926 3.777 1.00 0.00 C ATOM 341 O ILE A 22 -0.730 -10.139 3.279 1.00 0.00 O ATOM 342 CB ILE A 22 -2.995 -7.883 4.619 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.450 -7.003 3.493 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.313 -7.044 5.848 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.472 -6.039 2.931 1.00 0.00 C ATOM 0 H ILE A 22 -0.531 -7.480 5.028 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.356 -9.555 5.828 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.917 -8.351 4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.596 -6.438 3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.084 -7.641 2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.028 -6.266 5.582 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.741 -7.681 6.622 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.398 -6.584 6.221 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.016 -5.447 2.137 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.316 -6.598 2.528 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.821 -5.376 3.723 1.00 0.00 H new ATOM 357 N SER A 23 -2.954 -10.478 3.322 1.00 0.00 N ATOM 358 CA SER A 23 -2.947 -11.391 2.184 1.00 0.00 C ATOM 359 C SER A 23 -3.015 -10.620 0.869 1.00 0.00 C ATOM 360 O SER A 23 -3.531 -9.504 0.819 1.00 0.00 O ATOM 361 CB SER A 23 -4.119 -12.368 2.279 1.00 0.00 C ATOM 362 OG SER A 23 -4.354 -12.757 3.621 1.00 0.00 O ATOM 0 H SER A 23 -3.877 -10.310 3.723 1.00 0.00 H new ATOM 0 HA SER A 23 -2.014 -11.954 2.206 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.016 -11.904 1.869 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.911 -13.250 1.673 1.00 0.00 H new ATOM 0 HG SER A 23 -5.110 -13.380 3.653 1.00 0.00 H new ATOM 368 N ASP A 24 -2.492 -11.225 -0.192 1.00 0.00 N ATOM 369 CA ASP A 24 -2.493 -10.594 -1.507 1.00 0.00 C ATOM 370 C ASP A 24 -3.918 -10.311 -1.974 1.00 0.00 C ATOM 371 O ASP A 24 -4.165 -9.343 -2.694 1.00 0.00 O ATOM 372 CB ASP A 24 -1.780 -11.488 -2.526 1.00 0.00 C ATOM 373 CG ASP A 24 -2.254 -12.927 -2.464 1.00 0.00 C ATOM 374 OD1 ASP A 24 -3.465 -13.162 -2.660 1.00 0.00 O ATOM 375 OD2 ASP A 24 -1.414 -13.819 -2.220 1.00 0.00 O ATOM 0 H ASP A 24 -2.063 -12.150 -0.167 1.00 0.00 H new ATOM 0 HA ASP A 24 -1.960 -9.647 -1.427 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.948 -11.096 -3.529 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -0.706 -11.454 -2.346 1.00 0.00 H new ATOM 380 N ALA A 25 -4.851 -11.160 -1.558 1.00 0.00 N ATOM 381 CA ALA A 25 -6.252 -11.000 -1.932 1.00 0.00 C ATOM 382 C ALA A 25 -6.837 -9.730 -1.324 1.00 0.00 C ATOM 383 O ALA A 25 -7.605 -9.017 -1.972 1.00 0.00 O ATOM 384 CB ALA A 25 -7.056 -12.216 -1.497 1.00 0.00 C ATOM 0 H ALA A 25 -4.663 -11.966 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.308 -10.912 -3.017 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.100 -12.083 -1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.658 -13.108 -1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.987 -12.330 -0.415 1.00 0.00 H new ATOM 390 N ALA A 26 -6.469 -9.451 -0.078 1.00 0.00 N ATOM 391 CA ALA A 26 -6.957 -8.266 0.616 1.00 0.00 C ATOM 392 C ALA A 26 -6.577 -6.997 -0.139 1.00 0.00 C ATOM 393 O ALA A 26 -7.304 -6.004 -0.112 1.00 0.00 O ATOM 394 CB ALA A 26 -6.412 -8.222 2.035 1.00 0.00 C ATOM 0 H ALA A 26 -5.834 -10.030 0.472 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.045 -8.322 0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.785 -7.331 2.541 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.737 -9.110 2.577 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.323 -8.193 2.006 1.00 0.00 H new ATOM 400 N VAL A 27 -5.433 -7.038 -0.815 1.00 0.00 N ATOM 401 CA VAL A 27 -4.955 -5.894 -1.581 1.00 0.00 C ATOM 402 C VAL A 27 -5.836 -5.647 -2.801 1.00 0.00 C ATOM 403 O VAL A 27 -6.173 -4.506 -3.116 1.00 0.00 O ATOM 404 CB VAL A 27 -3.499 -6.096 -2.043 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.993 -4.867 -2.783 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.604 -6.418 -0.856 1.00 0.00 C ATOM 0 H VAL A 27 -4.820 -7.852 -0.847 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.000 -5.028 -0.921 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.471 -6.940 -2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.963 -5.032 -3.100 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.618 -4.686 -3.658 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.035 -4.001 -2.122 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.579 -6.558 -1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.638 -5.596 -0.141 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.953 -7.332 -0.375 1.00 0.00 H new ATOM 416 N SER A 28 -6.206 -6.725 -3.485 1.00 0.00 N ATOM 417 CA SER A 28 -7.046 -6.624 -4.672 1.00 0.00 C ATOM 418 C SER A 28 -8.473 -6.232 -4.297 1.00 0.00 C ATOM 419 O SER A 28 -9.179 -5.597 -5.082 1.00 0.00 O ATOM 420 CB SER A 28 -7.053 -7.951 -5.433 1.00 0.00 C ATOM 421 OG SER A 28 -6.826 -9.043 -4.558 1.00 0.00 O ATOM 0 H SER A 28 -5.937 -7.677 -3.238 1.00 0.00 H new ATOM 0 HA SER A 28 -6.631 -5.847 -5.315 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.010 -8.079 -5.938 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.284 -7.935 -6.206 1.00 0.00 H new ATOM 0 HG SER A 28 -7.318 -8.900 -3.722 1.00 0.00 H new ATOM 427 N GLN A 29 -8.892 -6.614 -3.095 1.00 0.00 N ATOM 428 CA GLN A 29 -10.230 -6.301 -2.617 1.00 0.00 C ATOM 429 C GLN A 29 -10.350 -4.829 -2.229 1.00 0.00 C ATOM 430 O GLN A 29 -11.460 -4.313 -2.060 1.00 0.00 O ATOM 431 CB GLN A 29 -10.580 -7.186 -1.420 1.00 0.00 C ATOM 432 CG GLN A 29 -12.070 -7.197 -1.091 1.00 0.00 C ATOM 433 CD GLN A 29 -12.430 -8.269 -0.082 1.00 0.00 C ATOM 434 OE1 GLN A 29 -12.710 -7.973 1.081 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.430 -9.521 -0.521 1.00 0.00 N ATOM 0 H GLN A 29 -8.321 -7.142 -2.434 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.931 -6.496 -3.428 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.253 -8.206 -1.623 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.025 -6.841 -0.548 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.360 -6.222 -0.700 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.640 -7.357 -2.006 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.192 -9.721 -1.492 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.668 -10.284 0.113 1.00 0.00 H new ATOM 444 N TRP A 30 -9.220 -4.151 -2.086 1.00 0.00 N ATOM 445 CA TRP A 30 -9.209 -2.739 -1.716 1.00 0.00 C ATOM 446 C TRP A 30 -10.100 -1.920 -2.644 1.00 0.00 C ATOM 447 O TRP A 30 -10.560 -2.414 -3.673 1.00 0.00 O ATOM 448 CB TRP A 30 -7.780 -2.189 -1.757 1.00 0.00 C ATOM 449 CG TRP A 30 -6.985 -2.490 -0.522 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.463 -2.937 0.678 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.567 -2.363 -0.366 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.429 -3.095 1.569 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.256 -2.750 0.951 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.531 -1.961 -1.213 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.951 -2.746 1.440 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.236 -1.957 -0.727 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.956 -2.348 0.588 1.00 0.00 C ATOM 0 H TRP A 30 -8.294 -4.557 -2.221 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.599 -2.658 -0.701 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.264 -2.606 -2.622 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.819 -1.109 -1.899 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.502 -3.137 0.894 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.520 -3.417 2.533 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.738 -1.659 -2.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.733 -3.046 2.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.427 -1.647 -1.373 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.934 -2.335 0.937 1.00 0.00 H new ATOM 468 N LYS A 31 -10.340 -0.668 -2.270 1.00 0.00 N ATOM 469 CA LYS A 31 -11.180 0.220 -3.065 1.00 0.00 C ATOM 470 C LYS A 31 -10.460 1.534 -3.353 1.00 0.00 C ATOM 471 O LYS A 31 -9.244 1.630 -3.189 1.00 0.00 O ATOM 472 CB LYS A 31 -12.500 0.488 -2.338 1.00 0.00 C ATOM 473 CG LYS A 31 -12.350 1.317 -1.071 1.00 0.00 C ATOM 474 CD LYS A 31 -12.890 0.588 0.145 1.00 0.00 C ATOM 475 CE LYS A 31 -11.800 -0.162 0.886 1.00 0.00 C ATOM 476 NZ LYS A 31 -11.830 -1.622 0.596 1.00 0.00 N ATOM 0 H LYS A 31 -9.965 -0.245 -1.421 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.392 -0.269 -4.016 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -13.180 1.002 -3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.963 -0.465 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.298 1.555 -0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -12.877 2.264 -1.191 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -13.360 1.305 0.819 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.665 -0.112 -0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.827 0.243 0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.915 -0.003 1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.058 -2.094 1.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.742 -2.018 0.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.711 -1.776 -0.426 1.00 0.00 H new ATOM 490 N GLU A 32 -11.210 2.546 -3.781 1.00 0.00 N ATOM 491 CA GLU A 32 -10.630 3.853 -4.091 1.00 0.00 C ATOM 492 C GLU A 32 -9.737 4.340 -2.960 1.00 0.00 C ATOM 493 O GLU A 32 -8.785 5.087 -3.189 1.00 0.00 O ATOM 494 CB GLU A 32 -11.740 4.873 -4.349 1.00 0.00 C ATOM 495 CG GLU A 32 -12.060 5.071 -5.823 1.00 0.00 C ATOM 496 CD GLU A 32 -13.260 5.961 -6.050 1.00 0.00 C ATOM 497 OE1 GLU A 32 -14.400 5.462 -5.918 1.00 0.00 O ATOM 498 OE2 GLU A 32 -13.070 7.156 -6.357 1.00 0.00 O ATOM 0 H GLU A 32 -12.219 2.488 -3.921 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.020 3.746 -4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.643 4.552 -3.830 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.448 5.831 -3.918 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.193 5.504 -6.323 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.242 4.100 -6.284 1.00 0.00 H new ATOM 505 N VAL A 33 -10.040 3.909 -1.739 1.00 0.00 N ATOM 506 CA VAL A 33 -9.256 4.296 -0.573 1.00 0.00 C ATOM 507 C VAL A 33 -8.977 3.093 0.321 1.00 0.00 C ATOM 508 O VAL A 33 -9.901 2.460 0.831 1.00 0.00 O ATOM 509 CB VAL A 33 -9.973 5.381 0.253 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.065 5.896 1.362 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.420 6.523 -0.644 1.00 0.00 C ATOM 0 H VAL A 33 -10.824 3.291 -1.532 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.313 4.699 -0.944 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.857 4.937 0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.588 6.662 1.935 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.793 5.072 2.022 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.163 6.324 0.924 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.925 7.281 -0.044 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.551 6.965 -1.131 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.106 6.144 -1.401 1.00 0.00 H new ATOM 521 N ILE A 34 -7.698 2.781 0.502 1.00 0.00 N ATOM 522 CA ILE A 34 -7.300 1.649 1.331 1.00 0.00 C ATOM 523 C ILE A 34 -7.753 1.836 2.778 1.00 0.00 C ATOM 524 O ILE A 34 -8.015 2.957 3.214 1.00 0.00 O ATOM 525 CB ILE A 34 -5.773 1.440 1.306 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.053 2.719 1.737 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.322 1.014 -0.083 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.549 2.571 1.791 1.00 0.00 C ATOM 0 H ILE A 34 -6.921 3.295 0.087 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.786 0.768 0.912 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.517 0.648 2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.307 3.521 1.045 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.417 3.019 2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.242 0.870 -0.086 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.814 0.080 -0.355 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.587 1.787 -0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.102 3.515 2.103 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.286 1.790 2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.174 2.301 0.804 1.00 0.00 H new ATOM 540 N PRO A 35 -7.855 0.733 3.541 1.00 0.00 N ATOM 541 CA PRO A 35 -8.283 0.780 4.942 1.00 0.00 C ATOM 542 C PRO A 35 -7.499 1.801 5.761 1.00 0.00 C ATOM 543 O PRO A 35 -6.385 2.183 5.398 1.00 0.00 O ATOM 544 CB PRO A 35 -8.003 -0.639 5.445 1.00 0.00 C ATOM 545 CG PRO A 35 -8.080 -1.491 4.227 1.00 0.00 C ATOM 546 CD PRO A 35 -7.565 -0.644 3.096 1.00 0.00 C ATOM 0 HA PRO A 35 -9.325 1.085 5.037 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -7.022 -0.707 5.915 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.736 -0.947 6.191 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.480 -2.393 4.343 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.105 -1.812 4.039 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.498 -0.797 2.933 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -8.068 -0.877 2.158 1.00 0.00 H new ATOM 554 N GLU A 36 -8.092 2.240 6.867 1.00 0.00 N ATOM 555 CA GLU A 36 -7.459 3.220 7.742 1.00 0.00 C ATOM 556 C GLU A 36 -6.127 2.706 8.281 1.00 0.00 C ATOM 557 O GLU A 36 -5.114 3.402 8.225 1.00 0.00 O ATOM 558 CB GLU A 36 -8.393 3.562 8.906 1.00 0.00 C ATOM 559 CG GLU A 36 -8.250 4.990 9.402 1.00 0.00 C ATOM 560 CD GLU A 36 -7.397 5.090 10.652 1.00 0.00 C ATOM 561 OE1 GLU A 36 -6.600 4.162 10.902 1.00 0.00 O ATOM 562 OE2 GLU A 36 -7.528 6.096 11.380 1.00 0.00 O ATOM 0 H GLU A 36 -9.013 1.931 7.179 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.263 4.118 7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.424 3.396 8.594 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.196 2.878 9.732 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.808 5.602 8.615 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.239 5.400 9.607 1.00 0.00 H new ATOM 569 N LYS A 37 -6.139 1.488 8.814 1.00 0.00 N ATOM 570 CA LYS A 37 -4.933 0.887 9.375 1.00 0.00 C ATOM 571 C LYS A 37 -3.978 0.413 8.282 1.00 0.00 C ATOM 572 O LYS A 37 -2.805 0.148 8.549 1.00 0.00 O ATOM 573 CB LYS A 37 -5.303 -0.286 10.286 1.00 0.00 C ATOM 574 CG LYS A 37 -6.219 0.103 11.436 1.00 0.00 C ATOM 575 CD LYS A 37 -5.585 -0.201 12.784 1.00 0.00 C ATOM 576 CE LYS A 37 -5.001 1.050 13.420 1.00 0.00 C ATOM 577 NZ LYS A 37 -3.993 1.702 12.540 1.00 0.00 N ATOM 0 H LYS A 37 -6.969 0.898 8.869 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.423 1.654 9.957 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.789 -1.059 9.690 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.390 -0.723 10.691 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.451 1.166 11.374 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.163 -0.435 11.348 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.332 -0.634 13.449 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.800 -0.947 12.658 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.803 1.755 13.637 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.538 0.791 14.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.247 2.130 13.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.573 0.991 11.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.454 2.441 11.972 1.00 0.00 H new ATOM 591 N ASP A 38 -4.476 0.305 7.055 1.00 0.00 N ATOM 592 CA ASP A 38 -3.649 -0.138 5.940 1.00 0.00 C ATOM 593 C ASP A 38 -2.785 1.003 5.418 1.00 0.00 C ATOM 594 O ASP A 38 -1.579 0.846 5.225 1.00 0.00 O ATOM 595 CB ASP A 38 -4.523 -0.690 4.813 1.00 0.00 C ATOM 596 CG ASP A 38 -4.829 -2.167 4.986 1.00 0.00 C ATOM 597 OD1 ASP A 38 -4.603 -2.694 6.096 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.293 -2.795 4.012 1.00 0.00 O ATOM 0 H ASP A 38 -5.443 0.517 6.809 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.994 -0.931 6.300 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.458 -0.130 4.775 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.020 -0.536 3.858 1.00 0.00 H new ATOM 603 N ALA A 39 -3.408 2.156 5.195 1.00 0.00 N ATOM 604 CA ALA A 39 -2.692 3.326 4.700 1.00 0.00 C ATOM 605 C ALA A 39 -1.660 3.806 5.715 1.00 0.00 C ATOM 606 O ALA A 39 -0.679 4.457 5.357 1.00 0.00 O ATOM 607 CB ALA A 39 -3.672 4.442 4.369 1.00 0.00 C ATOM 0 H ALA A 39 -4.405 2.305 5.349 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.163 3.042 3.790 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.125 5.310 4.001 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.368 4.100 3.603 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.227 4.717 5.266 1.00 0.00 H new ATOM 613 N TYR A 40 -1.888 3.480 6.985 1.00 0.00 N ATOM 614 CA TYR A 40 -0.977 3.880 8.049 1.00 0.00 C ATOM 615 C TYR A 40 0.373 3.183 7.904 1.00 0.00 C ATOM 616 O TYR A 40 1.377 3.813 7.573 1.00 0.00 O ATOM 617 CB TYR A 40 -1.588 3.557 9.414 1.00 0.00 C ATOM 618 CG TYR A 40 -0.683 3.890 10.578 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.346 5.207 10.864 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.166 2.889 11.387 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.482 5.517 11.924 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.663 3.190 12.452 1.00 0.00 C ATOM 623 CZ TYR A 40 0.983 4.505 12.716 1.00 0.00 C ATOM 624 OH TYR A 40 1.809 4.808 13.774 1.00 0.00 O ATOM 0 H TYR A 40 -2.695 2.941 7.300 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.817 4.956 7.973 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.523 4.107 9.523 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.836 2.496 9.450 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.738 6.002 10.247 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.415 1.858 11.182 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.736 6.546 12.132 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.058 2.400 13.073 1.00 0.00 H new ATOM 0 HH TYR A 40 2.073 3.982 14.230 1.00 0.00 H new ATOM 634 N ARG A 41 0.388 1.877 8.155 1.00 0.00 N ATOM 635 CA ARG A 41 1.614 1.092 8.055 1.00 0.00 C ATOM 636 C ARG A 41 2.212 1.181 6.654 1.00 0.00 C ATOM 637 O ARG A 41 3.424 1.057 6.478 1.00 0.00 O ATOM 638 CB ARG A 41 1.336 -0.371 8.408 1.00 0.00 C ATOM 639 CG ARG A 41 0.648 -0.554 9.750 1.00 0.00 C ATOM 640 CD ARG A 41 -0.326 -1.721 9.723 1.00 0.00 C ATOM 641 NE ARG A 41 0.360 -3.009 9.791 1.00 0.00 N ATOM 642 CZ ARG A 41 0.826 -3.543 10.919 1.00 0.00 C ATOM 643 NH1 ARG A 41 0.685 -2.903 12.072 1.00 0.00 N ATOM 644 NH2 ARG A 41 1.433 -4.721 10.892 1.00 0.00 N ATOM 0 H ARG A 41 -0.435 1.340 8.429 1.00 0.00 H new ATOM 0 HA ARG A 41 2.334 1.503 8.763 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.715 -0.812 7.628 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.278 -0.920 8.414 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.397 -0.722 10.524 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.115 0.360 10.014 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.018 -1.635 10.560 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.921 -1.675 8.811 1.00 0.00 H new ATOM 0 HE ARG A 41 0.490 -3.530 8.924 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.218 -1.997 12.098 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.044 -3.317 12.932 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.543 -5.218 10.008 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.790 -5.131 11.755 1.00 0.00 H new ATOM 658 N LEU A 42 1.355 1.393 5.660 1.00 0.00 N ATOM 659 CA LEU A 42 1.800 1.493 4.275 1.00 0.00 C ATOM 660 C LEU A 42 2.805 2.628 4.101 1.00 0.00 C ATOM 661 O LEU A 42 3.735 2.528 3.300 1.00 0.00 O ATOM 662 CB LEU A 42 0.602 1.706 3.346 1.00 0.00 C ATOM 663 CG LEU A 42 0.069 0.436 2.679 1.00 0.00 C ATOM 664 CD1 LEU A 42 -1.112 0.764 1.776 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.176 -0.256 1.892 1.00 0.00 C ATOM 0 H LEU A 42 0.349 1.499 5.788 1.00 0.00 H new ATOM 0 HA LEU A 42 2.293 0.557 4.012 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.205 2.165 3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.885 2.415 2.569 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.276 -0.246 3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.479 -0.151 1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.909 1.214 2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.795 1.464 1.003 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.781 -1.157 1.424 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.551 0.418 1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.989 -0.524 2.567 1.00 0.00 H new ATOM 677 N GLU A 43 2.615 3.705 4.853 1.00 0.00 N ATOM 678 CA GLU A 43 3.508 4.855 4.777 1.00 0.00 C ATOM 679 C GLU A 43 4.866 4.534 5.393 1.00 0.00 C ATOM 680 O GLU A 43 5.888 5.088 4.989 1.00 0.00 O ATOM 681 CB GLU A 43 2.885 6.060 5.486 1.00 0.00 C ATOM 682 CG GLU A 43 3.616 7.366 5.220 1.00 0.00 C ATOM 683 CD GLU A 43 3.568 8.312 6.404 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.596 9.089 6.505 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.504 8.274 7.231 1.00 0.00 O ATOM 0 H GLU A 43 1.852 3.806 5.522 1.00 0.00 H new ATOM 0 HA GLU A 43 3.656 5.098 3.725 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.848 6.162 5.167 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.872 5.873 6.560 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.656 7.152 4.972 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.175 7.855 4.351 1.00 0.00 H new ATOM 692 N ILE A 44 4.869 3.635 6.372 1.00 0.00 N ATOM 693 CA ILE A 44 6.103 3.241 7.043 1.00 0.00 C ATOM 694 C ILE A 44 6.896 2.246 6.202 1.00 0.00 C ATOM 695 O ILE A 44 8.109 2.379 6.046 1.00 0.00 O ATOM 696 CB ILE A 44 5.816 2.620 8.421 1.00 0.00 C ATOM 697 CG1 ILE A 44 4.887 3.541 9.225 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.121 2.365 9.164 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.067 3.449 10.726 1.00 0.00 C ATOM 0 H ILE A 44 4.032 3.166 6.718 1.00 0.00 H new ATOM 0 HA ILE A 44 6.694 4.147 7.176 1.00 0.00 H new ATOM 0 HB ILE A 44 5.314 1.662 8.288 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.057 4.571 8.913 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.853 3.299 8.979 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.905 1.925 10.138 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.741 1.680 8.586 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.652 3.307 9.301 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.374 4.131 11.218 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.868 2.429 11.055 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.090 3.721 10.987 1.00 0.00 H new ATOM 711 N VAL A 45 6.202 1.248 5.662 1.00 0.00 N ATOM 712 CA VAL A 45 6.843 0.227 4.839 1.00 0.00 C ATOM 713 C VAL A 45 7.565 0.847 3.649 1.00 0.00 C ATOM 714 O VAL A 45 8.666 0.428 3.289 1.00 0.00 O ATOM 715 CB VAL A 45 5.820 -0.792 4.311 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.327 -1.692 5.433 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.657 -0.081 3.636 1.00 0.00 C ATOM 0 H VAL A 45 5.196 1.125 5.779 1.00 0.00 H new ATOM 0 HA VAL A 45 7.564 -0.280 5.480 1.00 0.00 H new ATOM 0 HB VAL A 45 6.313 -1.419 3.568 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.604 -2.405 5.037 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.170 -2.232 5.864 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.853 -1.085 6.204 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.943 -0.819 3.269 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.164 0.574 4.355 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.029 0.512 2.800 1.00 0.00 H new ATOM 727 N THR A 46 6.930 1.838 3.035 1.00 0.00 N ATOM 728 CA THR A 46 7.493 2.516 1.876 1.00 0.00 C ATOM 729 C THR A 46 8.480 3.613 2.275 1.00 0.00 C ATOM 730 O THR A 46 8.599 4.627 1.586 1.00 0.00 O ATOM 731 CB THR A 46 6.363 3.113 1.042 1.00 0.00 C ATOM 732 OG1 THR A 46 5.571 3.988 1.827 1.00 0.00 O ATOM 733 CG2 THR A 46 5.442 2.072 0.445 1.00 0.00 C ATOM 0 H THR A 46 6.018 2.191 3.324 1.00 0.00 H new ATOM 0 HA THR A 46 8.044 1.780 1.291 1.00 0.00 H new ATOM 0 HB THR A 46 6.855 3.646 0.228 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.902 3.469 2.320 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.662 2.566 -0.135 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.014 1.410 -0.205 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.985 1.489 1.245 1.00 0.00 H new ATOM 741 N ALA A 47 9.192 3.409 3.382 1.00 0.00 N ATOM 742 CA ALA A 47 10.172 4.382 3.857 1.00 0.00 C ATOM 743 C ALA A 47 9.605 5.800 3.848 1.00 0.00 C ATOM 744 O ALA A 47 10.309 6.757 3.526 1.00 0.00 O ATOM 745 CB ALA A 47 11.434 4.312 3.011 1.00 0.00 C ATOM 0 H ALA A 47 9.108 2.578 3.967 1.00 0.00 H new ATOM 0 HA ALA A 47 10.419 4.131 4.888 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.157 5.042 3.375 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.863 3.312 3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.188 4.532 1.972 1.00 0.00 H new ATOM 751 N GLY A 48 8.331 5.927 4.201 1.00 0.00 N ATOM 752 CA GLY A 48 7.696 7.232 4.226 1.00 0.00 C ATOM 753 C GLY A 48 7.564 7.841 2.843 1.00 0.00 C ATOM 754 O GLY A 48 7.454 9.060 2.704 1.00 0.00 O ATOM 0 H GLY A 48 7.727 5.151 4.470 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.707 7.143 4.676 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.276 7.902 4.861 1.00 0.00 H new ATOM 758 N ALA A 49 7.574 6.995 1.818 1.00 0.00 N ATOM 759 CA ALA A 49 7.453 7.462 0.442 1.00 0.00 C ATOM 760 C ALA A 49 6.135 8.196 0.230 1.00 0.00 C ATOM 761 O ALA A 49 6.058 9.146 -0.549 1.00 0.00 O ATOM 762 CB ALA A 49 7.571 6.292 -0.524 1.00 0.00 C ATOM 0 H ALA A 49 7.665 5.984 1.914 1.00 0.00 H new ATOM 0 HA ALA A 49 8.265 8.162 0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.479 6.655 -1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.540 5.810 -0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.778 5.572 -0.322 1.00 0.00 H new ATOM 768 N LEU A 50 5.098 7.750 0.933 1.00 0.00 N ATOM 769 CA LEU A 50 3.780 8.363 0.827 1.00 0.00 C ATOM 770 C LEU A 50 3.468 9.189 2.070 1.00 0.00 C ATOM 771 O LEU A 50 4.303 9.324 2.964 1.00 0.00 O ATOM 772 CB LEU A 50 2.708 7.288 0.630 1.00 0.00 C ATOM 773 CG LEU A 50 2.370 6.972 -0.828 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.120 5.483 -1.010 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.159 7.776 -1.278 1.00 0.00 C ATOM 0 H LEU A 50 5.146 6.965 1.583 1.00 0.00 H new ATOM 0 HA LEU A 50 3.781 9.025 -0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.040 6.371 1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.798 7.607 1.138 1.00 0.00 H new ATOM 0 HG LEU A 50 3.222 7.253 -1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.881 5.279 -2.054 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.014 4.927 -0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.286 5.174 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.931 7.540 -2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.302 7.524 -0.653 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.375 8.841 -1.187 1.00 0.00 H new ATOM 787 N LYS A 51 2.261 9.742 2.121 1.00 0.00 N ATOM 788 CA LYS A 51 1.841 10.555 3.256 1.00 0.00 C ATOM 789 C LYS A 51 0.404 10.233 3.655 1.00 0.00 C ATOM 790 O LYS A 51 -0.525 10.408 2.866 1.00 0.00 O ATOM 791 CB LYS A 51 1.966 12.043 2.919 1.00 0.00 C ATOM 792 CG LYS A 51 1.256 12.439 1.634 1.00 0.00 C ATOM 793 CD LYS A 51 0.473 13.731 1.804 1.00 0.00 C ATOM 794 CE LYS A 51 1.381 14.948 1.716 1.00 0.00 C ATOM 795 NZ LYS A 51 1.050 15.964 2.752 1.00 0.00 N ATOM 0 H LYS A 51 1.557 9.642 1.390 1.00 0.00 H new ATOM 0 HA LYS A 51 2.494 10.323 4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.560 12.629 3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.022 12.300 2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.988 12.559 0.835 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.580 11.640 1.330 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -0.298 13.794 1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -0.037 13.725 2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.419 14.636 1.832 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.292 15.396 0.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.691 16.777 2.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.068 16.281 2.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.159 15.544 3.697 1.00 0.00 H new ATOM 809 N TYR A 52 0.230 9.761 4.885 1.00 0.00 N ATOM 810 CA TYR A 52 -1.094 9.414 5.388 1.00 0.00 C ATOM 811 C TYR A 52 -2.010 10.635 5.393 1.00 0.00 C ATOM 812 O TYR A 52 -1.564 11.757 5.630 1.00 0.00 O ATOM 813 CB TYR A 52 -0.990 8.835 6.801 1.00 0.00 C ATOM 814 CG TYR A 52 -2.239 8.113 7.250 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.278 8.800 7.866 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.380 6.745 7.058 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.421 8.143 8.279 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.521 6.081 7.468 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.538 6.785 8.077 1.00 0.00 C ATOM 820 OH TYR A 52 -5.674 6.127 8.486 1.00 0.00 O ATOM 0 H TYR A 52 0.988 9.610 5.551 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.522 8.662 4.725 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.147 8.145 6.841 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.775 9.642 7.501 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.191 9.865 8.024 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.585 6.191 6.581 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.219 8.691 8.758 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.615 5.016 7.312 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.530 5.159 8.430 1.00 0.00 H new ATOM 830 N GLN A 53 -3.292 10.407 5.130 1.00 0.00 N ATOM 831 CA GLN A 53 -4.270 11.489 5.105 1.00 0.00 C ATOM 832 C GLN A 53 -5.506 11.128 5.923 1.00 0.00 C ATOM 833 O GLN A 53 -6.472 10.577 5.398 1.00 0.00 O ATOM 834 CB GLN A 53 -4.673 11.804 3.662 1.00 0.00 C ATOM 835 CG GLN A 53 -3.490 12.024 2.734 1.00 0.00 C ATOM 836 CD GLN A 53 -3.890 12.040 1.271 1.00 0.00 C ATOM 837 OE1 GLN A 53 -5.034 12.339 0.933 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.946 11.714 0.396 1.00 0.00 N ATOM 0 H GLN A 53 -3.678 9.484 4.931 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.810 12.371 5.549 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.279 10.985 3.276 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.300 12.695 3.655 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.007 12.968 2.985 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.754 11.237 2.897 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.010 11.473 0.722 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.157 11.705 -0.602 1.00 0.00 H new ATOM 847 N GLU A 54 -5.466 11.446 7.212 1.00 0.00 N ATOM 848 CA GLU A 54 -6.581 11.158 8.108 1.00 0.00 C ATOM 849 C GLU A 54 -7.864 11.840 7.632 1.00 0.00 C ATOM 850 O GLU A 54 -8.964 11.445 8.016 1.00 0.00 O ATOM 851 CB GLU A 54 -6.249 11.613 9.530 1.00 0.00 C ATOM 852 CG GLU A 54 -5.891 13.087 9.628 1.00 0.00 C ATOM 853 CD GLU A 54 -5.635 13.531 11.055 1.00 0.00 C ATOM 854 OE1 GLU A 54 -5.264 12.675 11.886 1.00 0.00 O ATOM 855 OE2 GLU A 54 -5.807 14.735 11.343 1.00 0.00 O ATOM 0 H GLU A 54 -4.673 11.904 7.661 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.744 10.080 8.103 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.103 11.411 10.176 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.417 11.019 9.908 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.004 13.282 9.026 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.700 13.683 9.206 1.00 0.00 H new ATOM 862 N ASN A 55 -7.715 12.868 6.799 1.00 0.00 N ATOM 863 CA ASN A 55 -8.863 13.603 6.278 1.00 0.00 C ATOM 864 C ASN A 55 -9.892 12.661 5.655 1.00 0.00 C ATOM 865 O ASN A 55 -11.080 12.747 5.949 1.00 0.00 O ATOM 866 CB ASN A 55 -8.405 14.634 5.243 1.00 0.00 C ATOM 867 CG ASN A 55 -9.001 16.007 5.492 1.00 0.00 C ATOM 868 OD1 ASN A 55 -9.336 16.355 6.623 1.00 0.00 O ATOM 869 ND2 ASN A 55 -9.136 16.793 4.431 1.00 0.00 N ATOM 0 H ASN A 55 -6.811 13.210 6.471 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.337 14.117 7.114 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.317 14.704 5.261 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -8.686 14.294 4.246 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -9.531 17.727 4.536 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -8.844 16.463 3.511 1.00 0.00 H new ATOM 876 N ALA A 56 -9.424 11.762 4.795 1.00 0.00 N ATOM 877 CA ALA A 56 -10.300 10.808 4.132 1.00 0.00 C ATOM 878 C ALA A 56 -10.520 9.557 4.985 1.00 0.00 C ATOM 879 O ALA A 56 -11.140 8.594 4.538 1.00 0.00 O ATOM 880 CB ALA A 56 -9.742 10.428 2.773 1.00 0.00 C ATOM 0 H ALA A 56 -8.440 11.676 4.542 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.267 11.291 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.410 9.714 2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -9.657 11.320 2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.758 9.977 2.897 1.00 0.00 H new ATOM 886 N TYR A 57 -10.000 9.573 6.211 1.00 0.00 N ATOM 887 CA TYR A 57 -10.140 8.437 7.115 1.00 0.00 C ATOM 888 C TYR A 57 -10.960 8.806 8.349 1.00 0.00 C ATOM 889 O TYR A 57 -11.450 7.930 9.064 1.00 0.00 O ATOM 890 CB TYR A 57 -8.767 7.930 7.540 1.00 0.00 C ATOM 891 CG TYR A 57 -7.935 7.406 6.393 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.400 6.373 5.588 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.686 7.946 6.110 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.644 5.892 4.535 1.00 0.00 C ATOM 895 CE2 TYR A 57 -5.924 7.470 5.059 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.407 6.444 4.275 1.00 0.00 C ATOM 897 OH TYR A 57 -5.651 5.968 3.227 1.00 0.00 O ATOM 0 H TYR A 57 -9.479 10.359 6.599 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.667 7.648 6.579 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.226 8.739 8.031 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.894 7.138 8.278 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.368 5.939 5.788 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.304 8.751 6.721 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -8.020 5.088 3.919 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.955 7.900 4.853 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.215 5.425 2.637 1.00 0.00 H new ATOM 907 N ARG A 58 -11.110 10.105 8.599 1.00 0.00 N ATOM 908 CA ARG A 58 -11.870 10.579 9.749 1.00 0.00 C ATOM 909 C ARG A 58 -13.370 10.535 9.464 1.00 0.00 C ATOM 910 O ARG A 58 -13.880 11.305 8.652 1.00 0.00 O ATOM 911 CB ARG A 58 -11.450 12.007 10.112 1.00 0.00 C ATOM 912 CG ARG A 58 -11.400 12.948 8.919 1.00 0.00 C ATOM 913 CD ARG A 58 -12.080 14.276 9.224 1.00 0.00 C ATOM 914 NE ARG A 58 -12.160 15.131 8.041 1.00 0.00 N ATOM 915 CZ ARG A 58 -12.960 16.190 7.946 1.00 0.00 C ATOM 916 NH1 ARG A 58 -13.750 16.528 8.960 1.00 0.00 N ATOM 917 NH2 ARG A 58 -12.980 16.913 6.835 1.00 0.00 N ATOM 0 H ARG A 58 -10.715 10.846 8.020 1.00 0.00 H new ATOM 0 HA ARG A 58 -11.657 9.920 10.591 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.147 12.405 10.850 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.468 11.979 10.584 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.362 13.126 8.639 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.885 12.478 8.064 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -13.084 14.091 9.607 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.530 14.794 10.010 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.568 14.903 7.242 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -13.745 15.975 9.817 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.361 17.341 8.881 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -12.381 16.658 6.050 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.594 17.724 6.765 1.00 0.00 H new ATOM 931 N GLN A 59 -14.070 9.627 10.140 1.00 0.00 N ATOM 932 CA GLN A 59 -15.510 9.481 9.961 1.00 0.00 C ATOM 933 C GLN A 59 -16.180 9.107 11.275 1.00 0.00 C ATOM 934 O GLN A 59 -15.750 8.183 11.966 1.00 0.00 O ATOM 935 CB GLN A 59 -15.800 8.421 8.900 1.00 0.00 C ATOM 936 CG GLN A 59 -17.140 8.616 8.202 1.00 0.00 C ATOM 937 CD GLN A 59 -17.930 7.329 8.088 1.00 0.00 C ATOM 938 OE1 GLN A 59 -19.070 7.239 8.563 1.00 0.00 O ATOM 939 NE2 GLN A 59 -17.340 6.322 7.455 1.00 0.00 N ATOM 0 H GLN A 59 -13.662 8.982 10.817 1.00 0.00 H new ATOM 0 HA GLN A 59 -15.916 10.436 9.629 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -15.005 8.436 8.155 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -15.781 7.436 9.366 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -17.728 9.351 8.751 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -16.970 9.023 7.205 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -16.399 6.438 7.078 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -17.828 5.433 7.345 1.00 0.00 H new ATOM 948 N ALA A 60 -17.250 9.829 11.616 1.00 0.00 N ATOM 949 CA ALA A 60 -17.980 9.571 12.847 1.00 0.00 C ATOM 950 C ALA A 60 -19.490 9.602 12.602 1.00 0.00 C ATOM 951 O ALA A 60 -20.130 10.635 12.774 1.00 0.00 O ATOM 952 CB ALA A 60 -17.600 10.585 13.913 1.00 0.00 C ATOM 0 H ALA A 60 -17.625 10.594 11.055 1.00 0.00 H new ATOM 0 HA ALA A 60 -17.710 8.575 13.198 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -18.156 10.377 14.827 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -16.531 10.518 14.115 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -17.841 11.589 13.563 1.00 0.00 H new ATOM 958 N ALA A 61 -20.040 8.462 12.200 1.00 0.00 N ATOM 959 CA ALA A 61 -21.470 8.359 11.931 1.00 0.00 C ATOM 960 C ALA A 61 -22.030 7.046 12.461 1.00 0.00 C ATOM 961 O ALA A 61 -21.240 6.214 12.947 1.00 0.00 O ATOM 962 CB ALA A 61 -21.740 8.486 10.439 1.00 0.00 C ATOM 963 OXT ALA A 61 -23.270 6.859 12.387 1.00 0.00 O ATOM 0 H ALA A 61 -19.519 7.597 12.053 1.00 0.00 H new ATOM 0 HA ALA A 61 -21.972 9.177 12.448 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -22.811 8.407 10.255 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -21.381 9.453 10.085 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -21.221 7.689 9.906 1.00 0.00 H new TER 969 ALA A 61