USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 471 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 46 LYS NZ :NH3+ 177:sc= 0.0191 (180deg=0) USER MOD Set 1.2: A 53 HIS : no HD1:sc= -1.25 K(o=-1.2,f=-2.3) USER MOD Set 2.1: A 14 ASN : amide:sc= 0.12 K(o=0.27,f=-2.1!) USER MOD Set 2.2: A 28 SER OG : rot -85:sc= 0.15 USER MOD Set 3.1: A 10 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 11 SER OG : rot 180:sc= 0.106 USER MOD Single : A 3 LYS NZ :NH3+ -125:sc= 0.868 (180deg=-0.303) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.11 K(o=-1.1,f=-2.4!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 140:sc= 0.0121 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.0194 F(o=-1.3,f=-0.019) USER MOD Single : A 33 THR OG1 : rot -103:sc= -1.09 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.164 USER MOD Single : A 49 TYR OH : rot 113:sc= 1.14 USER MOD Single : A 50 LYS NZ :NH3+ -164:sc=-0.00759 (180deg=-0.32) USER MOD Single : A 52 SER OG : rot 180:sc= 0.206 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000947) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N LYS A 3 7.494 6.146 6.392 1.00 0.00 N ATOM 29 CA LYS A 3 8.136 4.940 5.787 1.00 0.00 C ATOM 30 C LYS A 3 7.655 4.789 4.349 1.00 0.00 C ATOM 31 O LYS A 3 6.571 5.216 4.004 1.00 0.00 O ATOM 32 CB LYS A 3 7.750 3.703 6.600 1.00 0.00 C ATOM 33 CG LYS A 3 8.326 3.815 8.033 1.00 0.00 C ATOM 34 CD LYS A 3 7.274 4.421 8.982 1.00 0.00 C ATOM 35 CE LYS A 3 6.338 3.320 9.493 1.00 0.00 C ATOM 36 NZ LYS A 3 5.364 3.906 10.454 1.00 0.00 N ATOM 0 HA LYS A 3 9.220 5.049 5.795 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.665 3.608 6.641 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.131 2.804 6.115 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.625 2.830 8.391 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.221 4.437 8.026 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.768 4.910 9.822 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.699 5.186 8.461 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.810 2.860 8.658 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.915 2.533 9.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.409 3.387 11.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.598 4.906 10.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.404 3.836 10.061 1.00 0.00 H new ATOM 50 N THR A 4 8.461 4.198 3.503 1.00 0.00 N ATOM 51 CA THR A 4 8.071 4.021 2.070 1.00 0.00 C ATOM 52 C THR A 4 8.113 2.541 1.703 1.00 0.00 C ATOM 53 O THR A 4 9.020 1.821 2.078 1.00 0.00 O ATOM 54 CB THR A 4 9.051 4.795 1.189 1.00 0.00 C ATOM 55 OG1 THR A 4 10.375 4.337 1.435 1.00 0.00 O ATOM 56 CG2 THR A 4 8.953 6.285 1.519 1.00 0.00 C ATOM 0 H THR A 4 9.380 3.828 3.746 1.00 0.00 H new ATOM 0 HA THR A 4 7.059 4.397 1.916 1.00 0.00 H new ATOM 0 HB THR A 4 8.806 4.636 0.139 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.003 4.832 0.869 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.650 6.843 0.894 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.938 6.633 1.330 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.202 6.442 2.569 1.00 0.00 H new ATOM 64 N GLY A 5 7.125 2.089 0.969 1.00 0.00 N ATOM 65 CA GLY A 5 7.064 0.655 0.551 1.00 0.00 C ATOM 66 C GLY A 5 7.082 0.569 -0.975 1.00 0.00 C ATOM 67 O GLY A 5 6.338 1.255 -1.653 1.00 0.00 O ATOM 0 H GLY A 5 6.348 2.662 0.638 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.910 0.107 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.159 0.189 0.942 1.00 0.00 H new ATOM 71 N ILE A 6 7.926 -0.266 -1.522 1.00 0.00 N ATOM 72 CA ILE A 6 7.997 -0.400 -3.007 1.00 0.00 C ATOM 73 C ILE A 6 6.969 -1.428 -3.474 1.00 0.00 C ATOM 74 O ILE A 6 6.973 -2.569 -3.049 1.00 0.00 O ATOM 75 CB ILE A 6 9.407 -0.855 -3.407 1.00 0.00 C ATOM 76 CG1 ILE A 6 10.437 0.232 -3.024 1.00 0.00 C ATOM 77 CG2 ILE A 6 9.456 -1.128 -4.915 1.00 0.00 C ATOM 78 CD1 ILE A 6 10.528 1.316 -4.111 1.00 0.00 C ATOM 0 H ILE A 6 8.571 -0.862 -1.003 1.00 0.00 H new ATOM 0 HA ILE A 6 7.781 0.561 -3.475 1.00 0.00 H new ATOM 0 HB ILE A 6 9.654 -1.774 -2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.154 0.687 -2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.416 -0.225 -2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.459 -1.451 -5.194 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.740 -1.910 -5.167 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.204 -0.217 -5.458 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.260 2.068 -3.815 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.835 0.862 -5.053 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.554 1.788 -4.236 1.00 0.00 H new ATOM 90 N VAL A 7 6.083 -1.029 -4.342 1.00 0.00 N ATOM 91 CA VAL A 7 5.043 -1.968 -4.841 1.00 0.00 C ATOM 92 C VAL A 7 5.634 -2.884 -5.913 1.00 0.00 C ATOM 93 O VAL A 7 6.281 -2.433 -6.839 1.00 0.00 O ATOM 94 CB VAL A 7 3.891 -1.161 -5.435 1.00 0.00 C ATOM 95 CG1 VAL A 7 2.874 -2.109 -6.075 1.00 0.00 C ATOM 96 CG2 VAL A 7 3.212 -0.360 -4.322 1.00 0.00 C ATOM 0 H VAL A 7 6.035 -0.087 -4.729 1.00 0.00 H new ATOM 0 HA VAL A 7 4.681 -2.581 -4.016 1.00 0.00 H new ATOM 0 HB VAL A 7 4.276 -0.481 -6.195 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.053 -1.530 -6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.358 -2.683 -6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.485 -2.790 -5.318 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.388 0.218 -4.741 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.828 -1.043 -3.565 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.936 0.316 -3.867 1.00 0.00 H new ATOM 106 N ASN A 8 5.406 -4.168 -5.793 1.00 0.00 N ATOM 107 CA ASN A 8 5.935 -5.143 -6.799 1.00 0.00 C ATOM 108 C ASN A 8 4.769 -5.915 -7.411 1.00 0.00 C ATOM 109 O ASN A 8 4.233 -6.826 -6.811 1.00 0.00 O ATOM 110 CB ASN A 8 6.884 -6.116 -6.103 1.00 0.00 C ATOM 111 CG ASN A 8 8.194 -5.395 -5.785 1.00 0.00 C ATOM 112 OD1 ASN A 8 8.465 -4.342 -6.325 1.00 0.00 O ATOM 113 ND2 ASN A 8 9.027 -5.921 -4.931 1.00 0.00 N ATOM 0 H ASN A 8 4.870 -4.588 -5.033 1.00 0.00 H new ATOM 0 HA ASN A 8 6.471 -4.611 -7.585 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.430 -6.493 -5.187 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.075 -6.978 -6.743 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.905 -5.448 -4.717 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.801 -6.806 -4.477 1.00 0.00 H new ATOM 120 N VAL A 9 4.366 -5.552 -8.603 1.00 0.00 N ATOM 121 CA VAL A 9 3.228 -6.256 -9.269 1.00 0.00 C ATOM 122 C VAL A 9 3.524 -6.438 -10.756 1.00 0.00 C ATOM 123 O VAL A 9 4.361 -5.764 -11.325 1.00 0.00 O ATOM 124 CB VAL A 9 1.946 -5.433 -9.100 1.00 0.00 C ATOM 125 CG1 VAL A 9 1.556 -5.386 -7.621 1.00 0.00 C ATOM 126 CG2 VAL A 9 2.173 -4.004 -9.617 1.00 0.00 C ATOM 0 H VAL A 9 4.779 -4.794 -9.146 1.00 0.00 H new ATOM 0 HA VAL A 9 3.097 -7.235 -8.808 1.00 0.00 H new ATOM 0 HB VAL A 9 1.144 -5.899 -9.672 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.644 -4.800 -7.504 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.386 -6.399 -7.257 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.360 -4.925 -7.047 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.259 -3.423 -9.495 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.979 -3.536 -9.051 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.443 -4.038 -10.673 1.00 0.00 H new ATOM 136 N SER A 10 2.833 -7.346 -11.386 1.00 0.00 N ATOM 137 CA SER A 10 3.049 -7.590 -12.836 1.00 0.00 C ATOM 138 C SER A 10 2.272 -6.546 -13.642 1.00 0.00 C ATOM 139 O SER A 10 2.453 -6.408 -14.835 1.00 0.00 O ATOM 140 CB SER A 10 2.545 -8.990 -13.185 1.00 0.00 C ATOM 141 OG SER A 10 1.157 -9.075 -12.887 1.00 0.00 O ATOM 0 H SER A 10 2.121 -7.934 -10.953 1.00 0.00 H new ATOM 0 HA SER A 10 4.110 -7.515 -13.074 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.716 -9.198 -14.241 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.097 -9.740 -12.619 1.00 0.00 H new ATOM 0 HG SER A 10 0.829 -9.971 -13.111 1.00 0.00 H new ATOM 147 N SER A 11 1.404 -5.811 -12.993 1.00 0.00 N ATOM 148 CA SER A 11 0.607 -4.767 -13.707 1.00 0.00 C ATOM 149 C SER A 11 0.304 -3.618 -12.745 1.00 0.00 C ATOM 150 O SER A 11 0.827 -2.532 -12.880 1.00 0.00 O ATOM 151 CB SER A 11 -0.707 -5.374 -14.201 1.00 0.00 C ATOM 152 OG SER A 11 -1.269 -6.175 -13.170 1.00 0.00 O ATOM 0 H SER A 11 1.212 -5.890 -11.994 1.00 0.00 H new ATOM 0 HA SER A 11 1.176 -4.394 -14.558 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.403 -4.584 -14.484 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.531 -5.977 -15.091 1.00 0.00 H new ATOM 0 HG SER A 11 -2.112 -6.565 -13.482 1.00 0.00 H new ATOM 158 N SER A 12 -0.544 -3.847 -11.776 1.00 0.00 N ATOM 159 CA SER A 12 -0.888 -2.764 -10.810 1.00 0.00 C ATOM 160 C SER A 12 -1.328 -3.368 -9.479 1.00 0.00 C ATOM 161 O SER A 12 -1.554 -4.558 -9.370 1.00 0.00 O ATOM 162 CB SER A 12 -2.027 -1.914 -11.372 1.00 0.00 C ATOM 163 OG SER A 12 -3.198 -2.712 -11.485 1.00 0.00 O ATOM 0 H SER A 12 -1.013 -4.738 -11.613 1.00 0.00 H new ATOM 0 HA SER A 12 -0.006 -2.143 -10.652 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.216 -1.061 -10.720 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.750 -1.514 -12.347 1.00 0.00 H new ATOM 0 HG SER A 12 -3.931 -2.169 -11.844 1.00 0.00 H new ATOM 169 N LEU A 13 -1.446 -2.545 -8.465 1.00 0.00 N ATOM 170 CA LEU A 13 -1.869 -3.036 -7.115 1.00 0.00 C ATOM 171 C LEU A 13 -3.217 -2.418 -6.747 1.00 0.00 C ATOM 172 O LEU A 13 -3.419 -1.224 -6.856 1.00 0.00 O ATOM 173 CB LEU A 13 -0.813 -2.624 -6.079 1.00 0.00 C ATOM 174 CG LEU A 13 -1.266 -3.023 -4.666 1.00 0.00 C ATOM 175 CD1 LEU A 13 -1.564 -4.530 -4.606 1.00 0.00 C ATOM 176 CD2 LEU A 13 -0.153 -2.680 -3.671 1.00 0.00 C ATOM 0 H LEU A 13 -1.265 -1.542 -8.516 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.964 -4.122 -7.130 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.139 -3.101 -6.311 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.650 -1.547 -6.125 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.175 -2.478 -4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.884 -4.798 -3.599 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.356 -4.773 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.664 -5.089 -4.862 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.465 -2.960 -2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.752 -3.227 -3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.047 -1.609 -3.704 1.00 0.00 H new ATOM 188 N ASN A 14 -4.143 -3.229 -6.315 1.00 0.00 N ATOM 189 CA ASN A 14 -5.488 -2.711 -5.941 1.00 0.00 C ATOM 190 C ASN A 14 -5.471 -2.186 -4.504 1.00 0.00 C ATOM 191 O ASN A 14 -4.943 -2.814 -3.606 1.00 0.00 O ATOM 192 CB ASN A 14 -6.503 -3.846 -6.055 1.00 0.00 C ATOM 193 CG ASN A 14 -6.747 -4.155 -7.533 1.00 0.00 C ATOM 194 OD1 ASN A 14 -6.453 -3.348 -8.389 1.00 0.00 O ATOM 195 ND2 ASN A 14 -7.271 -5.301 -7.870 1.00 0.00 N ATOM 0 H ASN A 14 -4.024 -4.236 -6.204 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.760 -1.895 -6.610 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.133 -4.734 -5.542 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.438 -3.564 -5.571 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.433 -5.518 -8.853 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.518 -5.980 -7.150 1.00 0.00 H new ATOM 202 N VAL A 15 -6.052 -1.039 -4.283 1.00 0.00 N ATOM 203 CA VAL A 15 -6.084 -0.454 -2.910 1.00 0.00 C ATOM 204 C VAL A 15 -7.345 -0.931 -2.189 1.00 0.00 C ATOM 205 O VAL A 15 -8.433 -0.880 -2.730 1.00 0.00 O ATOM 206 CB VAL A 15 -6.101 1.071 -3.017 1.00 0.00 C ATOM 207 CG1 VAL A 15 -6.202 1.683 -1.621 1.00 0.00 C ATOM 208 CG2 VAL A 15 -4.813 1.543 -3.693 1.00 0.00 C ATOM 0 H VAL A 15 -6.510 -0.476 -5.000 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.204 -0.771 -2.350 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.961 1.386 -3.609 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.214 2.770 -1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.120 1.344 -1.141 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.344 1.372 -1.025 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.821 2.630 -3.772 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.954 1.228 -3.100 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.745 1.108 -4.690 1.00 0.00 H new ATOM 218 N ARG A 16 -7.206 -1.402 -0.974 1.00 0.00 N ATOM 219 CA ARG A 16 -8.391 -1.897 -0.205 1.00 0.00 C ATOM 220 C ARG A 16 -8.776 -0.889 0.877 1.00 0.00 C ATOM 221 O ARG A 16 -7.940 -0.386 1.604 1.00 0.00 O ATOM 222 CB ARG A 16 -8.034 -3.239 0.442 1.00 0.00 C ATOM 223 CG ARG A 16 -7.988 -4.324 -0.639 1.00 0.00 C ATOM 224 CD ARG A 16 -7.567 -5.660 -0.020 1.00 0.00 C ATOM 225 NE ARG A 16 -6.131 -5.590 0.370 1.00 0.00 N ATOM 226 CZ ARG A 16 -5.541 -6.625 0.911 1.00 0.00 C ATOM 227 NH1 ARG A 16 -6.206 -7.730 1.113 1.00 0.00 N ATOM 228 NH2 ARG A 16 -4.283 -6.550 1.248 1.00 0.00 N ATOM 0 H ARG A 16 -6.317 -1.465 -0.478 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.237 -2.022 -0.880 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.069 -3.169 0.945 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.771 -3.497 1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.967 -4.423 -1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.286 -4.039 -1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.182 -5.880 0.852 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.723 -6.470 -0.733 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.605 -4.730 0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.189 -7.789 0.849 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.742 -8.534 1.535 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.763 -5.687 1.090 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.819 -7.354 1.670 1.00 0.00 H new ATOM 242 N GLU A 17 -10.042 -0.594 0.986 1.00 0.00 N ATOM 243 CA GLU A 17 -10.509 0.378 2.012 1.00 0.00 C ATOM 244 C GLU A 17 -10.309 -0.211 3.407 1.00 0.00 C ATOM 245 O GLU A 17 -9.815 0.444 4.300 1.00 0.00 O ATOM 246 CB GLU A 17 -12.000 0.650 1.790 1.00 0.00 C ATOM 247 CG GLU A 17 -12.499 1.676 2.811 1.00 0.00 C ATOM 248 CD GLU A 17 -13.967 2.004 2.534 1.00 0.00 C ATOM 249 OE1 GLU A 17 -14.576 1.293 1.751 1.00 0.00 O ATOM 250 OE2 GLU A 17 -14.457 2.962 3.109 1.00 0.00 O ATOM 0 H GLU A 17 -10.779 -0.989 0.402 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.940 1.304 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.164 1.021 0.778 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.566 -0.277 1.886 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.388 1.282 3.821 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.897 2.583 2.755 1.00 0.00 H new ATOM 257 N GLY A 18 -10.703 -1.444 3.602 1.00 0.00 N ATOM 258 CA GLY A 18 -10.556 -2.087 4.943 1.00 0.00 C ATOM 259 C GLY A 18 -9.317 -2.981 4.966 1.00 0.00 C ATOM 260 O GLY A 18 -8.622 -3.129 3.981 1.00 0.00 O ATOM 0 H GLY A 18 -11.123 -2.036 2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.475 -1.321 5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.444 -2.677 5.171 1.00 0.00 H new ATOM 264 N ALA A 19 -9.049 -3.589 6.091 1.00 0.00 N ATOM 265 CA ALA A 19 -7.866 -4.490 6.205 1.00 0.00 C ATOM 266 C ALA A 19 -8.310 -5.923 5.901 1.00 0.00 C ATOM 267 O ALA A 19 -7.673 -6.879 6.291 1.00 0.00 O ATOM 268 CB ALA A 19 -7.321 -4.411 7.635 1.00 0.00 C ATOM 0 H ALA A 19 -9.604 -3.499 6.942 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.089 -4.190 5.502 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.455 -5.066 7.731 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.026 -3.385 7.856 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.093 -4.726 8.337 1.00 0.00 H new ATOM 274 N SER A 20 -9.412 -6.070 5.213 1.00 0.00 N ATOM 275 CA SER A 20 -9.923 -7.432 4.884 1.00 0.00 C ATOM 276 C SER A 20 -9.158 -8.016 3.693 1.00 0.00 C ATOM 277 O SER A 20 -8.463 -7.318 2.981 1.00 0.00 O ATOM 278 CB SER A 20 -11.408 -7.345 4.533 1.00 0.00 C ATOM 279 OG SER A 20 -12.080 -6.586 5.528 1.00 0.00 O ATOM 0 H SER A 20 -9.983 -5.300 4.863 1.00 0.00 H new ATOM 0 HA SER A 20 -9.781 -8.079 5.749 1.00 0.00 H new ATOM 0 HB2 SER A 20 -11.536 -6.880 3.556 1.00 0.00 H new ATOM 0 HB3 SER A 20 -11.838 -8.345 4.469 1.00 0.00 H new ATOM 0 HG SER A 20 -13.033 -6.526 5.306 1.00 0.00 H new ATOM 285 N THR A 21 -9.286 -9.298 3.482 1.00 0.00 N ATOM 286 CA THR A 21 -8.577 -9.959 2.349 1.00 0.00 C ATOM 287 C THR A 21 -9.078 -9.395 1.019 1.00 0.00 C ATOM 288 O THR A 21 -8.303 -9.082 0.139 1.00 0.00 O ATOM 289 CB THR A 21 -8.863 -11.461 2.397 1.00 0.00 C ATOM 290 OG1 THR A 21 -8.626 -11.944 3.711 1.00 0.00 O ATOM 291 CG2 THR A 21 -7.953 -12.190 1.410 1.00 0.00 C ATOM 0 H THR A 21 -9.857 -9.922 4.052 1.00 0.00 H new ATOM 0 HA THR A 21 -7.506 -9.775 2.434 1.00 0.00 H new ATOM 0 HB THR A 21 -9.903 -11.641 2.125 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.810 -12.906 3.744 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.159 -13.260 1.447 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.138 -11.819 0.402 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.911 -12.012 1.676 1.00 0.00 H new ATOM 299 N SER A 22 -10.374 -9.276 0.864 1.00 0.00 N ATOM 300 CA SER A 22 -10.951 -8.742 -0.411 1.00 0.00 C ATOM 301 C SER A 22 -11.944 -7.627 -0.080 1.00 0.00 C ATOM 302 O SER A 22 -13.140 -7.785 -0.211 1.00 0.00 O ATOM 303 CB SER A 22 -11.663 -9.878 -1.149 1.00 0.00 C ATOM 304 OG SER A 22 -10.786 -10.997 -1.231 1.00 0.00 O ATOM 0 H SER A 22 -11.063 -9.528 1.572 1.00 0.00 H new ATOM 0 HA SER A 22 -10.160 -8.341 -1.046 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.577 -10.154 -0.624 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.955 -9.554 -2.148 1.00 0.00 H new ATOM 0 HG SER A 22 -11.235 -11.731 -1.701 1.00 0.00 H new ATOM 310 N SER A 23 -11.445 -6.501 0.358 1.00 0.00 N ATOM 311 CA SER A 23 -12.338 -5.363 0.715 1.00 0.00 C ATOM 312 C SER A 23 -12.724 -4.577 -0.548 1.00 0.00 C ATOM 313 O SER A 23 -12.323 -4.905 -1.646 1.00 0.00 O ATOM 314 CB SER A 23 -11.617 -4.438 1.703 1.00 0.00 C ATOM 315 OG SER A 23 -12.577 -3.835 2.561 1.00 0.00 O ATOM 0 H SER A 23 -10.449 -6.321 0.484 1.00 0.00 H new ATOM 0 HA SER A 23 -13.245 -5.752 1.177 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.893 -5.004 2.288 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.061 -3.671 1.163 1.00 0.00 H new ATOM 0 HG SER A 23 -12.224 -3.802 3.475 1.00 0.00 H new ATOM 321 N LYS A 24 -13.509 -3.545 -0.386 1.00 0.00 N ATOM 322 CA LYS A 24 -13.944 -2.732 -1.559 1.00 0.00 C ATOM 323 C LYS A 24 -12.750 -1.995 -2.169 1.00 0.00 C ATOM 324 O LYS A 24 -11.961 -1.379 -1.479 1.00 0.00 O ATOM 325 CB LYS A 24 -14.989 -1.712 -1.101 1.00 0.00 C ATOM 326 CG LYS A 24 -15.549 -0.974 -2.317 1.00 0.00 C ATOM 327 CD LYS A 24 -16.645 -0.004 -1.868 1.00 0.00 C ATOM 328 CE LYS A 24 -17.218 0.723 -3.086 1.00 0.00 C ATOM 329 NZ LYS A 24 -18.300 1.651 -2.649 1.00 0.00 N ATOM 0 H LYS A 24 -13.870 -3.229 0.514 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.371 -3.394 -2.312 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -15.794 -2.216 -0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.540 -1.002 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.752 -0.429 -2.823 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.953 -1.688 -3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.436 -0.547 -1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.238 0.717 -1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -16.430 1.280 -3.594 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.611 0.001 -3.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.689 2.145 -3.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.055 1.109 -2.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -17.911 2.348 -1.982 1.00 0.00 H new ATOM 343 N VAL A 25 -12.621 -2.052 -3.467 1.00 0.00 N ATOM 344 CA VAL A 25 -11.492 -1.358 -4.144 1.00 0.00 C ATOM 345 C VAL A 25 -11.829 0.123 -4.311 1.00 0.00 C ATOM 346 O VAL A 25 -12.883 0.477 -4.807 1.00 0.00 O ATOM 347 CB VAL A 25 -11.272 -1.991 -5.521 1.00 0.00 C ATOM 348 CG1 VAL A 25 -10.236 -1.184 -6.305 1.00 0.00 C ATOM 349 CG2 VAL A 25 -10.771 -3.424 -5.340 1.00 0.00 C ATOM 0 H VAL A 25 -13.254 -2.553 -4.090 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.587 -1.455 -3.544 1.00 0.00 H new ATOM 0 HB VAL A 25 -12.212 -1.995 -6.072 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.084 -1.640 -7.283 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.592 -0.162 -6.432 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.293 -1.175 -5.759 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.612 -3.880 -6.317 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.831 -3.414 -4.788 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.511 -4.001 -4.786 1.00 0.00 H new ATOM 359 N ILE A 26 -10.937 0.988 -3.900 1.00 0.00 N ATOM 360 CA ILE A 26 -11.177 2.460 -4.024 1.00 0.00 C ATOM 361 C ILE A 26 -10.245 3.041 -5.088 1.00 0.00 C ATOM 362 O ILE A 26 -10.329 4.204 -5.425 1.00 0.00 O ATOM 363 CB ILE A 26 -10.906 3.122 -2.669 1.00 0.00 C ATOM 364 CG1 ILE A 26 -9.472 2.822 -2.213 1.00 0.00 C ATOM 365 CG2 ILE A 26 -11.890 2.570 -1.635 1.00 0.00 C ATOM 366 CD1 ILE A 26 -9.165 3.599 -0.930 1.00 0.00 C ATOM 0 H ILE A 26 -10.043 0.735 -3.479 1.00 0.00 H new ATOM 0 HA ILE A 26 -12.209 2.647 -4.320 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.031 4.200 -2.766 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.352 1.753 -2.040 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.766 3.100 -2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -11.702 3.037 -0.668 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -12.910 2.788 -1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.759 1.491 -1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.146 3.383 -0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.268 4.668 -1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.863 3.300 -0.148 1.00 0.00 H new ATOM 378 N GLY A 27 -9.359 2.244 -5.622 1.00 0.00 N ATOM 379 CA GLY A 27 -8.435 2.769 -6.665 1.00 0.00 C ATOM 380 C GLY A 27 -7.283 1.790 -6.894 1.00 0.00 C ATOM 381 O GLY A 27 -7.179 0.770 -6.239 1.00 0.00 O ATOM 0 H GLY A 27 -9.236 1.260 -5.383 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.979 2.926 -7.597 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.042 3.738 -6.358 1.00 0.00 H new ATOM 385 N SER A 28 -6.417 2.101 -7.828 1.00 0.00 N ATOM 386 CA SER A 28 -5.254 1.209 -8.131 1.00 0.00 C ATOM 387 C SER A 28 -3.977 2.046 -8.201 1.00 0.00 C ATOM 388 O SER A 28 -4.019 3.233 -8.458 1.00 0.00 O ATOM 389 CB SER A 28 -5.480 0.523 -9.477 1.00 0.00 C ATOM 390 OG SER A 28 -6.541 -0.415 -9.352 1.00 0.00 O ATOM 0 H SER A 28 -6.467 2.944 -8.400 1.00 0.00 H new ATOM 0 HA SER A 28 -5.157 0.458 -7.347 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.721 1.263 -10.240 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.569 0.019 -9.799 1.00 0.00 H new ATOM 0 HG SER A 28 -6.188 -1.266 -9.019 1.00 0.00 H new ATOM 396 N LEU A 29 -2.842 1.431 -7.970 1.00 0.00 N ATOM 397 CA LEU A 29 -1.542 2.173 -8.010 1.00 0.00 C ATOM 398 C LEU A 29 -0.600 1.513 -9.016 1.00 0.00 C ATOM 399 O LEU A 29 -0.662 0.323 -9.257 1.00 0.00 O ATOM 400 CB LEU A 29 -0.902 2.140 -6.624 1.00 0.00 C ATOM 401 CG LEU A 29 -1.847 2.780 -5.599 1.00 0.00 C ATOM 402 CD1 LEU A 29 -1.209 2.696 -4.211 1.00 0.00 C ATOM 403 CD2 LEU A 29 -2.104 4.254 -5.962 1.00 0.00 C ATOM 0 H LEU A 29 -2.760 0.438 -7.753 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.724 3.205 -8.310 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.684 1.111 -6.338 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.048 2.674 -6.639 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.798 2.247 -5.603 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.875 3.149 -3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.039 1.651 -3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.258 3.228 -4.215 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.776 4.698 -5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.159 4.798 -5.965 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.559 4.311 -6.951 1.00 0.00 H new ATOM 415 N SER A 30 0.263 2.290 -9.608 1.00 0.00 N ATOM 416 CA SER A 30 1.214 1.740 -10.610 1.00 0.00 C ATOM 417 C SER A 30 2.279 0.890 -9.916 1.00 0.00 C ATOM 418 O SER A 30 2.599 1.091 -8.762 1.00 0.00 O ATOM 419 CB SER A 30 1.886 2.895 -11.350 1.00 0.00 C ATOM 420 OG SER A 30 0.961 3.456 -12.273 1.00 0.00 O ATOM 0 H SER A 30 0.350 3.292 -9.438 1.00 0.00 H new ATOM 0 HA SER A 30 0.669 1.114 -11.316 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.217 3.654 -10.641 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.773 2.540 -11.875 1.00 0.00 H new ATOM 0 HG SER A 30 1.385 4.199 -12.750 1.00 0.00 H new ATOM 426 N GLY A 31 2.817 -0.067 -10.620 1.00 0.00 N ATOM 427 CA GLY A 31 3.852 -0.956 -10.025 1.00 0.00 C ATOM 428 C GLY A 31 5.145 -0.183 -9.752 1.00 0.00 C ATOM 429 O GLY A 31 5.369 0.890 -10.275 1.00 0.00 O ATOM 0 H GLY A 31 2.581 -0.272 -11.591 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.477 -1.386 -9.096 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.056 -1.786 -10.701 1.00 0.00 H new ATOM 433 N ASN A 32 5.995 -0.744 -8.927 1.00 0.00 N ATOM 434 CA ASN A 32 7.292 -0.090 -8.583 1.00 0.00 C ATOM 435 C ASN A 32 7.035 1.307 -8.016 1.00 0.00 C ATOM 436 O ASN A 32 7.953 2.054 -7.748 1.00 0.00 O ATOM 437 CB ASN A 32 8.174 0.012 -9.833 1.00 0.00 C ATOM 438 CG ASN A 32 8.528 -1.390 -10.334 1.00 0.00 C ATOM 439 OD1 ASN A 32 8.540 -2.390 -9.494 1.00 0.00 O flip ATOM 440 ND2 ASN A 32 8.799 -1.579 -11.502 1.00 0.00 N flip ATOM 0 H ASN A 32 5.840 -1.643 -8.471 1.00 0.00 H new ATOM 0 HA ASN A 32 7.805 -0.692 -7.833 1.00 0.00 H new ATOM 0 HB2 ASN A 32 7.652 0.566 -10.613 1.00 0.00 H new ATOM 0 HB3 ASN A 32 9.084 0.566 -9.603 1.00 0.00 H new ATOM 0 HD21 ASN A 32 8.790 -0.800 -12.160 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.035 -2.517 -11.825 1.00 0.00 H new ATOM 447 N THR A 33 5.794 1.664 -7.827 1.00 0.00 N ATOM 448 CA THR A 33 5.480 3.012 -7.275 1.00 0.00 C ATOM 449 C THR A 33 5.631 3.006 -5.753 1.00 0.00 C ATOM 450 O THR A 33 5.216 2.082 -5.076 1.00 0.00 O ATOM 451 CB THR A 33 4.050 3.399 -7.650 1.00 0.00 C ATOM 452 OG1 THR A 33 3.887 3.284 -9.056 1.00 0.00 O ATOM 453 CG2 THR A 33 3.785 4.841 -7.222 1.00 0.00 C ATOM 0 H THR A 33 4.983 1.080 -8.031 1.00 0.00 H new ATOM 0 HA THR A 33 6.175 3.739 -7.696 1.00 0.00 H new ATOM 0 HB THR A 33 3.347 2.737 -7.145 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.908 4.176 -9.462 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.765 5.118 -7.489 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.915 4.930 -6.143 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.486 5.505 -7.728 1.00 0.00 H new ATOM 461 N LYS A 34 6.228 4.034 -5.212 1.00 0.00 N ATOM 462 CA LYS A 34 6.416 4.111 -3.735 1.00 0.00 C ATOM 463 C LYS A 34 5.168 4.691 -3.075 1.00 0.00 C ATOM 464 O LYS A 34 4.564 5.620 -3.579 1.00 0.00 O ATOM 465 CB LYS A 34 7.608 5.018 -3.430 1.00 0.00 C ATOM 466 CG LYS A 34 8.895 4.307 -3.841 1.00 0.00 C ATOM 467 CD LYS A 34 10.095 5.245 -3.659 1.00 0.00 C ATOM 468 CE LYS A 34 10.469 5.345 -2.175 1.00 0.00 C ATOM 469 NZ LYS A 34 11.786 6.027 -2.043 1.00 0.00 N ATOM 0 H LYS A 34 6.596 4.829 -5.734 1.00 0.00 H new ATOM 0 HA LYS A 34 6.594 3.109 -3.345 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.511 5.961 -3.969 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.635 5.259 -2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.031 3.408 -3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.827 3.988 -4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.945 4.875 -4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.855 6.234 -4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.704 5.900 -1.632 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.516 4.350 -1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.042 6.096 -1.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.512 5.480 -2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.725 6.982 -2.451 1.00 0.00 H new ATOM 483 N VAL A 35 4.781 4.152 -1.944 1.00 0.00 N ATOM 484 CA VAL A 35 3.573 4.664 -1.222 1.00 0.00 C ATOM 485 C VAL A 35 3.945 4.987 0.224 1.00 0.00 C ATOM 486 O VAL A 35 4.585 4.206 0.904 1.00 0.00 O ATOM 487 CB VAL A 35 2.470 3.605 -1.255 1.00 0.00 C ATOM 488 CG1 VAL A 35 1.981 3.441 -2.693 1.00 0.00 C ATOM 489 CG2 VAL A 35 3.015 2.266 -0.748 1.00 0.00 C ATOM 0 H VAL A 35 5.254 3.373 -1.486 1.00 0.00 H new ATOM 0 HA VAL A 35 3.211 5.569 -1.709 1.00 0.00 H new ATOM 0 HB VAL A 35 1.646 3.920 -0.614 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.194 2.687 -2.726 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.589 4.392 -3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.811 3.127 -3.326 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.223 1.517 -0.775 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.840 1.945 -1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.370 2.382 0.276 1.00 0.00 H new ATOM 499 N THR A 36 3.556 6.143 0.689 1.00 0.00 N ATOM 500 CA THR A 36 3.884 6.545 2.083 1.00 0.00 C ATOM 501 C THR A 36 3.169 5.632 3.072 1.00 0.00 C ATOM 502 O THR A 36 1.967 5.448 3.002 1.00 0.00 O ATOM 503 CB THR A 36 3.433 7.988 2.307 1.00 0.00 C ATOM 504 OG1 THR A 36 4.012 8.820 1.314 1.00 0.00 O ATOM 505 CG2 THR A 36 3.871 8.457 3.695 1.00 0.00 C ATOM 0 H THR A 36 3.021 6.830 0.157 1.00 0.00 H new ATOM 0 HA THR A 36 4.960 6.463 2.238 1.00 0.00 H new ATOM 0 HB THR A 36 2.347 8.044 2.240 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.723 9.746 1.454 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.547 9.486 3.850 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.421 7.817 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.957 8.403 3.771 1.00 0.00 H new ATOM 513 N ILE A 37 3.903 5.074 4.000 1.00 0.00 N ATOM 514 CA ILE A 37 3.297 4.171 5.025 1.00 0.00 C ATOM 515 C ILE A 37 3.441 4.797 6.409 1.00 0.00 C ATOM 516 O ILE A 37 4.530 5.131 6.845 1.00 0.00 O ATOM 517 CB ILE A 37 4.018 2.821 4.994 1.00 0.00 C ATOM 518 CG1 ILE A 37 3.713 2.120 3.668 1.00 0.00 C ATOM 519 CG2 ILE A 37 3.544 1.951 6.161 1.00 0.00 C ATOM 520 CD1 ILE A 37 4.630 0.908 3.502 1.00 0.00 C ATOM 0 H ILE A 37 4.910 5.207 4.092 1.00 0.00 H new ATOM 0 HA ILE A 37 2.239 4.026 4.806 1.00 0.00 H new ATOM 0 HB ILE A 37 5.093 2.979 5.086 1.00 0.00 H new ATOM 0 HG12 ILE A 37 2.670 1.805 3.644 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.856 2.812 2.838 1.00 0.00 H new ATOM 0 HG21 ILE A 37 4.061 0.992 6.133 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.764 2.454 7.103 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.470 1.787 6.079 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.410 0.412 2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.670 1.235 3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.465 0.212 4.324 1.00 0.00 H new ATOM 532 N VAL A 38 2.341 4.947 7.103 1.00 0.00 N ATOM 533 CA VAL A 38 2.365 5.536 8.475 1.00 0.00 C ATOM 534 C VAL A 38 1.974 4.454 9.485 1.00 0.00 C ATOM 535 O VAL A 38 2.621 4.272 10.495 1.00 0.00 O ATOM 536 CB VAL A 38 1.358 6.692 8.547 1.00 0.00 C ATOM 537 CG1 VAL A 38 1.759 7.777 7.544 1.00 0.00 C ATOM 538 CG2 VAL A 38 -0.049 6.181 8.205 1.00 0.00 C ATOM 0 H VAL A 38 1.414 4.682 6.771 1.00 0.00 H new ATOM 0 HA VAL A 38 3.363 5.910 8.703 1.00 0.00 H new ATOM 0 HB VAL A 38 1.356 7.104 9.556 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.045 8.599 7.593 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.755 8.146 7.786 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.762 7.359 6.537 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.759 7.007 8.258 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.050 5.766 7.197 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.338 5.408 8.917 1.00 0.00 H new ATOM 548 N GLY A 39 0.910 3.739 9.219 1.00 0.00 N ATOM 549 CA GLY A 39 0.456 2.670 10.160 1.00 0.00 C ATOM 550 C GLY A 39 1.009 1.312 9.729 1.00 0.00 C ATOM 551 O GLY A 39 1.432 1.125 8.605 1.00 0.00 O ATOM 0 H GLY A 39 0.333 3.851 8.385 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.789 2.901 11.172 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.633 2.636 10.183 1.00 0.00 H new ATOM 555 N GLU A 40 0.997 0.357 10.622 1.00 0.00 N ATOM 556 CA GLU A 40 1.509 -1.007 10.291 1.00 0.00 C ATOM 557 C GLU A 40 0.627 -2.054 10.965 1.00 0.00 C ATOM 558 O GLU A 40 0.421 -2.024 12.162 1.00 0.00 O ATOM 559 CB GLU A 40 2.948 -1.147 10.790 1.00 0.00 C ATOM 560 CG GLU A 40 3.867 -0.280 9.928 1.00 0.00 C ATOM 561 CD GLU A 40 5.300 -0.364 10.453 1.00 0.00 C ATOM 562 OE1 GLU A 40 5.512 -1.058 11.433 1.00 0.00 O ATOM 563 OE2 GLU A 40 6.162 0.269 9.866 1.00 0.00 O ATOM 0 H GLU A 40 0.651 0.464 11.576 1.00 0.00 H new ATOM 0 HA GLU A 40 1.487 -1.155 9.211 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.015 -0.842 11.834 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.262 -2.190 10.742 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.830 -0.614 8.891 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.525 0.755 9.942 1.00 0.00 H new ATOM 570 N GLU A 41 0.106 -2.984 10.199 1.00 0.00 N ATOM 571 CA GLU A 41 -0.771 -4.050 10.776 1.00 0.00 C ATOM 572 C GLU A 41 -0.080 -5.405 10.617 1.00 0.00 C ATOM 573 O GLU A 41 0.580 -5.660 9.629 1.00 0.00 O ATOM 574 CB GLU A 41 -2.110 -4.070 10.038 1.00 0.00 C ATOM 575 CG GLU A 41 -3.060 -5.032 10.750 1.00 0.00 C ATOM 576 CD GLU A 41 -4.412 -5.041 10.037 1.00 0.00 C ATOM 577 OE1 GLU A 41 -4.486 -4.510 8.941 1.00 0.00 O ATOM 578 OE2 GLU A 41 -5.350 -5.577 10.601 1.00 0.00 O ATOM 0 H GLU A 41 0.253 -3.049 9.192 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.947 -3.847 11.832 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.539 -3.069 10.011 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.965 -4.382 9.004 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.636 -6.036 10.760 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.188 -4.730 11.789 1.00 0.00 H new ATOM 585 N GLY A 42 -0.222 -6.266 11.590 1.00 0.00 N ATOM 586 CA GLY A 42 0.427 -7.607 11.523 1.00 0.00 C ATOM 587 C GLY A 42 -0.177 -8.434 10.388 1.00 0.00 C ATOM 588 O GLY A 42 -0.712 -9.500 10.611 1.00 0.00 O ATOM 0 H GLY A 42 -0.765 -6.095 12.436 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.500 -7.492 11.367 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.297 -8.129 12.471 1.00 0.00 H new ATOM 592 N ALA A 43 -0.088 -7.949 9.175 1.00 0.00 N ATOM 593 CA ALA A 43 -0.644 -8.691 8.004 1.00 0.00 C ATOM 594 C ALA A 43 -0.834 -7.707 6.843 1.00 0.00 C ATOM 595 O ALA A 43 -0.727 -8.069 5.687 1.00 0.00 O ATOM 596 CB ALA A 43 -2.001 -9.321 8.372 1.00 0.00 C ATOM 0 H ALA A 43 0.352 -7.058 8.944 1.00 0.00 H new ATOM 0 HA ALA A 43 0.044 -9.485 7.715 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.398 -9.860 7.511 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.867 -10.013 9.203 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -2.700 -8.536 8.662 1.00 0.00 H new ATOM 602 N PHE A 44 -1.129 -6.465 7.149 1.00 0.00 N ATOM 603 CA PHE A 44 -1.353 -5.447 6.074 1.00 0.00 C ATOM 604 C PHE A 44 -0.614 -4.154 6.410 1.00 0.00 C ATOM 605 O PHE A 44 -0.253 -3.908 7.543 1.00 0.00 O ATOM 606 CB PHE A 44 -2.852 -5.150 5.971 1.00 0.00 C ATOM 607 CG PHE A 44 -3.598 -6.420 5.643 1.00 0.00 C ATOM 608 CD1 PHE A 44 -4.065 -7.244 6.674 1.00 0.00 C ATOM 609 CD2 PHE A 44 -3.822 -6.777 4.308 1.00 0.00 C ATOM 610 CE1 PHE A 44 -4.756 -8.423 6.369 1.00 0.00 C ATOM 611 CE2 PHE A 44 -4.513 -7.956 4.003 1.00 0.00 C ATOM 612 CZ PHE A 44 -4.979 -8.779 5.035 1.00 0.00 C ATOM 0 H PHE A 44 -1.224 -6.112 8.101 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.978 -5.839 5.128 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.216 -4.735 6.911 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.033 -4.401 5.200 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.892 -6.970 7.704 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.461 -6.142 3.512 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.117 -9.058 7.165 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.686 -8.230 2.973 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.511 -9.689 4.801 1.00 0.00 H new ATOM 622 N TYR A 45 -0.390 -3.323 5.423 1.00 0.00 N ATOM 623 CA TYR A 45 0.320 -2.027 5.652 1.00 0.00 C ATOM 624 C TYR A 45 -0.635 -0.865 5.394 1.00 0.00 C ATOM 625 O TYR A 45 -1.433 -0.889 4.474 1.00 0.00 O ATOM 626 CB TYR A 45 1.519 -1.932 4.706 1.00 0.00 C ATOM 627 CG TYR A 45 2.629 -2.814 5.225 1.00 0.00 C ATOM 628 CD1 TYR A 45 3.336 -2.434 6.370 1.00 0.00 C ATOM 629 CD2 TYR A 45 2.951 -4.005 4.568 1.00 0.00 C ATOM 630 CE1 TYR A 45 4.367 -3.243 6.859 1.00 0.00 C ATOM 631 CE2 TYR A 45 3.982 -4.817 5.056 1.00 0.00 C ATOM 632 CZ TYR A 45 4.691 -4.435 6.200 1.00 0.00 C ATOM 633 OH TYR A 45 5.708 -5.233 6.682 1.00 0.00 O ATOM 0 H TYR A 45 -0.672 -3.489 4.457 1.00 0.00 H new ATOM 0 HA TYR A 45 0.668 -1.980 6.684 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.231 -2.242 3.702 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.861 -0.900 4.635 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.086 -1.514 6.878 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.405 -4.299 3.684 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.912 -2.949 7.744 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.230 -5.738 4.549 1.00 0.00 H new ATOM 0 HH TYR A 45 5.803 -6.023 6.110 1.00 0.00 H new ATOM 643 N LYS A 46 -0.560 0.153 6.210 1.00 0.00 N ATOM 644 CA LYS A 46 -1.457 1.329 6.038 1.00 0.00 C ATOM 645 C LYS A 46 -0.774 2.350 5.132 1.00 0.00 C ATOM 646 O LYS A 46 0.369 2.705 5.344 1.00 0.00 O ATOM 647 CB LYS A 46 -1.721 1.950 7.411 1.00 0.00 C ATOM 648 CG LYS A 46 -2.729 3.091 7.276 1.00 0.00 C ATOM 649 CD LYS A 46 -3.061 3.642 8.664 1.00 0.00 C ATOM 650 CE LYS A 46 -4.091 4.765 8.536 1.00 0.00 C ATOM 651 NZ LYS A 46 -4.417 5.298 9.889 1.00 0.00 N ATOM 0 H LYS A 46 0.090 0.219 6.994 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.401 1.022 5.587 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.104 1.193 8.096 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.790 2.323 7.837 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.318 3.881 6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.636 2.734 6.788 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.452 2.847 9.298 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.157 4.017 9.144 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.699 5.562 7.904 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.994 4.391 8.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.079 6.095 9.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.855 4.548 10.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.545 5.623 10.353 1.00 0.00 H new ATOM 665 N ILE A 47 -1.464 2.821 4.120 1.00 0.00 N ATOM 666 CA ILE A 47 -0.860 3.821 3.182 1.00 0.00 C ATOM 667 C ILE A 47 -1.780 5.033 3.043 1.00 0.00 C ATOM 668 O ILE A 47 -2.969 4.961 3.287 1.00 0.00 O ATOM 669 CB ILE A 47 -0.655 3.171 1.812 1.00 0.00 C ATOM 670 CG1 ILE A 47 -1.939 2.451 1.380 1.00 0.00 C ATOM 671 CG2 ILE A 47 0.497 2.166 1.898 1.00 0.00 C ATOM 672 CD1 ILE A 47 -1.815 2.023 -0.086 1.00 0.00 C ATOM 0 H ILE A 47 -2.424 2.554 3.903 1.00 0.00 H new ATOM 0 HA ILE A 47 0.100 4.151 3.579 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.415 3.940 1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.110 1.579 2.011 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.798 3.110 1.506 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.647 1.700 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.409 2.683 2.197 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.256 1.399 2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.727 1.511 -0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.664 2.904 -0.711 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.965 1.349 -0.198 1.00 0.00 H new ATOM 684 N GLU A 48 -1.225 6.151 2.659 1.00 0.00 N ATOM 685 CA GLU A 48 -2.042 7.388 2.507 1.00 0.00 C ATOM 686 C GLU A 48 -2.652 7.441 1.105 1.00 0.00 C ATOM 687 O GLU A 48 -2.041 7.912 0.165 1.00 0.00 O ATOM 688 CB GLU A 48 -1.142 8.604 2.736 1.00 0.00 C ATOM 689 CG GLU A 48 -0.740 8.652 4.214 1.00 0.00 C ATOM 690 CD GLU A 48 0.230 9.810 4.452 1.00 0.00 C ATOM 691 OE1 GLU A 48 0.536 10.509 3.500 1.00 0.00 O ATOM 692 OE2 GLU A 48 0.652 9.978 5.585 1.00 0.00 O ATOM 0 H GLU A 48 -0.234 6.260 2.443 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.852 7.389 3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.255 8.540 2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.666 9.519 2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.626 8.774 4.837 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.274 7.710 4.504 1.00 0.00 H new ATOM 699 N TYR A 49 -3.860 6.962 0.961 1.00 0.00 N ATOM 700 CA TYR A 49 -4.530 6.980 -0.372 1.00 0.00 C ATOM 701 C TYR A 49 -5.246 8.319 -0.565 1.00 0.00 C ATOM 702 O TYR A 49 -5.837 8.855 0.350 1.00 0.00 O ATOM 703 CB TYR A 49 -5.545 5.838 -0.450 1.00 0.00 C ATOM 704 CG TYR A 49 -6.268 5.899 -1.775 1.00 0.00 C ATOM 705 CD1 TYR A 49 -5.623 5.477 -2.943 1.00 0.00 C ATOM 706 CD2 TYR A 49 -7.584 6.378 -1.835 1.00 0.00 C ATOM 707 CE1 TYR A 49 -6.292 5.535 -4.172 1.00 0.00 C ATOM 708 CE2 TYR A 49 -8.252 6.435 -3.063 1.00 0.00 C ATOM 709 CZ TYR A 49 -7.606 6.013 -4.232 1.00 0.00 C ATOM 710 OH TYR A 49 -8.265 6.069 -5.444 1.00 0.00 O ATOM 0 H TYR A 49 -4.414 6.557 1.715 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.783 6.853 -1.156 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -5.039 4.879 -0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -6.259 5.915 0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -4.610 5.107 -2.897 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -8.082 6.703 -0.934 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.794 5.211 -5.074 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -9.266 6.804 -3.110 1.00 0.00 H new ATOM 0 HH TYR A 49 -9.005 5.426 -5.444 1.00 0.00 H new ATOM 720 N LYS A 50 -5.187 8.864 -1.748 1.00 0.00 N ATOM 721 CA LYS A 50 -5.850 10.173 -2.004 1.00 0.00 C ATOM 722 C LYS A 50 -7.327 10.099 -1.610 1.00 0.00 C ATOM 723 O LYS A 50 -8.152 9.590 -2.344 1.00 0.00 O ATOM 724 CB LYS A 50 -5.730 10.515 -3.491 1.00 0.00 C ATOM 725 CG LYS A 50 -6.329 11.898 -3.748 1.00 0.00 C ATOM 726 CD LYS A 50 -6.117 12.283 -5.213 1.00 0.00 C ATOM 727 CE LYS A 50 -6.690 13.679 -5.465 1.00 0.00 C ATOM 728 NZ LYS A 50 -8.173 13.643 -5.334 1.00 0.00 N ATOM 0 H LYS A 50 -4.707 8.458 -2.551 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.365 10.946 -1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.683 10.498 -3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.248 9.766 -4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.393 11.894 -3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.861 12.635 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.054 12.266 -5.454 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.603 11.556 -5.864 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.269 14.389 -4.753 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.411 14.023 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.580 14.499 -5.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.544 12.803 -5.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.432 13.602 -4.328 1.00 0.00 H new ATOM 742 N GLY A 51 -7.658 10.617 -0.453 1.00 0.00 N ATOM 743 CA GLY A 51 -9.075 10.603 0.027 1.00 0.00 C ATOM 744 C GLY A 51 -9.136 9.930 1.399 1.00 0.00 C ATOM 745 O GLY A 51 -9.930 10.296 2.243 1.00 0.00 O ATOM 0 H GLY A 51 -6.997 11.055 0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -9.460 11.621 0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -9.706 10.068 -0.682 1.00 0.00 H new ATOM 749 N SER A 52 -8.302 8.953 1.633 1.00 0.00 N ATOM 750 CA SER A 52 -8.318 8.265 2.954 1.00 0.00 C ATOM 751 C SER A 52 -7.119 7.320 3.065 1.00 0.00 C ATOM 752 O SER A 52 -6.213 7.355 2.258 1.00 0.00 O ATOM 753 CB SER A 52 -9.606 7.458 3.096 1.00 0.00 C ATOM 754 OG SER A 52 -9.702 6.969 4.427 1.00 0.00 O ATOM 0 H SER A 52 -7.612 8.603 0.968 1.00 0.00 H new ATOM 0 HA SER A 52 -8.264 9.014 3.744 1.00 0.00 H new ATOM 0 HB2 SER A 52 -10.469 8.082 2.861 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.610 6.628 2.389 1.00 0.00 H new ATOM 0 HG SER A 52 -10.528 6.451 4.526 1.00 0.00 H new ATOM 760 N HIS A 53 -7.113 6.474 4.065 1.00 0.00 N ATOM 761 CA HIS A 53 -5.979 5.518 4.246 1.00 0.00 C ATOM 762 C HIS A 53 -6.382 4.138 3.725 1.00 0.00 C ATOM 763 O HIS A 53 -7.331 3.538 4.190 1.00 0.00 O ATOM 764 CB HIS A 53 -5.636 5.421 5.732 1.00 0.00 C ATOM 765 CG HIS A 53 -5.606 6.802 6.326 1.00 0.00 C ATOM 766 ND1 HIS A 53 -5.889 7.040 7.660 1.00 0.00 N ATOM 767 CD2 HIS A 53 -5.328 8.030 5.776 1.00 0.00 C ATOM 768 CE1 HIS A 53 -5.776 8.364 7.870 1.00 0.00 C ATOM 769 NE2 HIS A 53 -5.436 9.014 6.753 1.00 0.00 N ATOM 0 H HIS A 53 -7.849 6.405 4.767 1.00 0.00 H new ATOM 0 HA HIS A 53 -5.111 5.873 3.691 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.374 4.807 6.248 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.669 4.935 5.863 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.066 8.205 4.743 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -5.940 8.843 8.824 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -5.288 10.017 6.641 1.00 0.00 H new ATOM 777 N GLY A 54 -5.663 3.635 2.757 1.00 0.00 N ATOM 778 CA GLY A 54 -5.984 2.293 2.185 1.00 0.00 C ATOM 779 C GLY A 54 -5.083 1.232 2.813 1.00 0.00 C ATOM 780 O GLY A 54 -4.050 1.535 3.378 1.00 0.00 O ATOM 0 H GLY A 54 -4.860 4.100 2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.030 2.050 2.370 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.846 2.306 1.104 1.00 0.00 H new ATOM 784 N TYR A 55 -5.473 -0.014 2.712 1.00 0.00 N ATOM 785 CA TYR A 55 -4.661 -1.131 3.290 1.00 0.00 C ATOM 786 C TYR A 55 -4.211 -2.069 2.173 1.00 0.00 C ATOM 787 O TYR A 55 -4.905 -2.257 1.189 1.00 0.00 O ATOM 788 CB TYR A 55 -5.514 -1.906 4.296 1.00 0.00 C ATOM 789 CG TYR A 55 -5.644 -1.095 5.563 1.00 0.00 C ATOM 790 CD1 TYR A 55 -6.551 -0.032 5.627 1.00 0.00 C ATOM 791 CD2 TYR A 55 -4.847 -1.405 6.672 1.00 0.00 C ATOM 792 CE1 TYR A 55 -6.663 0.721 6.802 1.00 0.00 C ATOM 793 CE2 TYR A 55 -4.957 -0.651 7.846 1.00 0.00 C ATOM 794 CZ TYR A 55 -5.866 0.411 7.912 1.00 0.00 C ATOM 795 OH TYR A 55 -5.974 1.155 9.068 1.00 0.00 O ATOM 0 H TYR A 55 -6.332 -0.309 2.247 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.784 -0.722 3.791 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.499 -2.108 3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.056 -2.871 4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -7.164 0.208 4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.147 -2.226 6.621 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -7.364 1.541 6.853 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.341 -0.889 8.700 1.00 0.00 H new ATOM 0 HH TYR A 55 -5.352 0.807 9.740 1.00 0.00 H new ATOM 805 N VAL A 56 -3.049 -2.652 2.316 1.00 0.00 N ATOM 806 CA VAL A 56 -2.528 -3.583 1.269 1.00 0.00 C ATOM 807 C VAL A 56 -1.861 -4.790 1.934 1.00 0.00 C ATOM 808 O VAL A 56 -1.382 -4.714 3.049 1.00 0.00 O ATOM 809 CB VAL A 56 -1.509 -2.842 0.403 1.00 0.00 C ATOM 810 CG1 VAL A 56 -2.216 -1.727 -0.366 1.00 0.00 C ATOM 811 CG2 VAL A 56 -0.418 -2.236 1.294 1.00 0.00 C ATOM 0 H VAL A 56 -2.434 -2.522 3.119 1.00 0.00 H new ATOM 0 HA VAL A 56 -3.352 -3.932 0.647 1.00 0.00 H new ATOM 0 HB VAL A 56 -1.054 -3.540 -0.299 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.492 -1.196 -0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.990 -2.157 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.671 -1.031 0.339 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.307 -1.709 0.674 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.870 -1.537 1.998 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.086 -3.031 1.844 1.00 0.00 H new ATOM 821 N ALA A 57 -1.837 -5.903 1.255 1.00 0.00 N ATOM 822 CA ALA A 57 -1.214 -7.131 1.829 1.00 0.00 C ATOM 823 C ALA A 57 0.314 -7.012 1.826 1.00 0.00 C ATOM 824 O ALA A 57 0.909 -6.505 0.896 1.00 0.00 O ATOM 825 CB ALA A 57 -1.644 -8.341 0.991 1.00 0.00 C ATOM 0 H ALA A 57 -2.225 -6.016 0.319 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.544 -7.254 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -1.195 -9.246 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.730 -8.432 1.014 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.313 -8.206 -0.039 1.00 0.00 H new ATOM 831 N LYS A 58 0.945 -7.494 2.863 1.00 0.00 N ATOM 832 CA LYS A 58 2.434 -7.433 2.948 1.00 0.00 C ATOM 833 C LYS A 58 3.058 -8.289 1.841 1.00 0.00 C ATOM 834 O LYS A 58 4.244 -8.228 1.590 1.00 0.00 O ATOM 835 CB LYS A 58 2.879 -7.965 4.315 1.00 0.00 C ATOM 836 CG LYS A 58 2.243 -9.338 4.567 1.00 0.00 C ATOM 837 CD LYS A 58 2.634 -9.833 5.963 1.00 0.00 C ATOM 838 CE LYS A 58 1.957 -11.179 6.248 1.00 0.00 C ATOM 839 NZ LYS A 58 2.684 -12.266 5.537 1.00 0.00 N ATOM 0 H LYS A 58 0.488 -7.932 3.663 1.00 0.00 H new ATOM 0 HA LYS A 58 2.761 -6.401 2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.966 -8.045 4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.586 -7.268 5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.158 -9.269 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.576 -10.049 3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.717 -9.939 6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.338 -9.101 6.714 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.950 -11.374 7.320 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.917 -11.150 5.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.233 -13.180 5.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.654 -12.091 4.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.674 -12.288 5.856 1.00 0.00 H new ATOM 853 N GLU A 59 2.270 -9.098 1.191 1.00 0.00 N ATOM 854 CA GLU A 59 2.816 -9.972 0.113 1.00 0.00 C ATOM 855 C GLU A 59 3.243 -9.132 -1.096 1.00 0.00 C ATOM 856 O GLU A 59 4.207 -9.446 -1.763 1.00 0.00 O ATOM 857 CB GLU A 59 1.734 -10.963 -0.318 1.00 0.00 C ATOM 858 CG GLU A 59 2.343 -12.018 -1.244 1.00 0.00 C ATOM 859 CD GLU A 59 3.278 -12.923 -0.441 1.00 0.00 C ATOM 860 OE1 GLU A 59 3.286 -12.809 0.773 1.00 0.00 O ATOM 861 OE2 GLU A 59 3.973 -13.716 -1.055 1.00 0.00 O ATOM 0 H GLU A 59 1.268 -9.193 1.359 1.00 0.00 H new ATOM 0 HA GLU A 59 3.687 -10.505 0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.296 -11.442 0.558 1.00 0.00 H new ATOM 0 HB3 GLU A 59 0.928 -10.437 -0.830 1.00 0.00 H new ATOM 0 HG2 GLU A 59 1.554 -12.611 -1.706 1.00 0.00 H new ATOM 0 HG3 GLU A 59 2.893 -11.535 -2.052 1.00 0.00 H new ATOM 868 N TYR A 60 2.525 -8.082 -1.399 1.00 0.00 N ATOM 869 CA TYR A 60 2.885 -7.242 -2.582 1.00 0.00 C ATOM 870 C TYR A 60 3.781 -6.080 -2.150 1.00 0.00 C ATOM 871 O TYR A 60 4.160 -5.255 -2.956 1.00 0.00 O ATOM 872 CB TYR A 60 1.606 -6.695 -3.217 1.00 0.00 C ATOM 873 CG TYR A 60 0.779 -7.848 -3.736 1.00 0.00 C ATOM 874 CD1 TYR A 60 1.149 -8.495 -4.922 1.00 0.00 C ATOM 875 CD2 TYR A 60 -0.355 -8.274 -3.033 1.00 0.00 C ATOM 876 CE1 TYR A 60 0.388 -9.566 -5.403 1.00 0.00 C ATOM 877 CE2 TYR A 60 -1.117 -9.345 -3.515 1.00 0.00 C ATOM 878 CZ TYR A 60 -0.746 -9.991 -4.700 1.00 0.00 C ATOM 879 OH TYR A 60 -1.495 -11.049 -5.175 1.00 0.00 O ATOM 0 H TYR A 60 1.705 -7.769 -0.879 1.00 0.00 H new ATOM 0 HA TYR A 60 3.425 -7.852 -3.306 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.037 -6.124 -2.484 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.852 -6.013 -4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 60 2.023 -8.167 -5.466 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.642 -7.776 -2.119 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.675 -10.065 -6.317 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -1.991 -9.673 -2.972 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.246 -11.216 -4.569 1.00 0.00 H new ATOM 889 N ILE A 61 4.127 -6.013 -0.888 1.00 0.00 N ATOM 890 CA ILE A 61 5.006 -4.903 -0.396 1.00 0.00 C ATOM 891 C ILE A 61 6.410 -5.439 -0.135 1.00 0.00 C ATOM 892 O ILE A 61 6.593 -6.432 0.543 1.00 0.00 O ATOM 893 CB ILE A 61 4.431 -4.332 0.901 1.00 0.00 C ATOM 894 CG1 ILE A 61 2.983 -3.870 0.666 1.00 0.00 C ATOM 895 CG2 ILE A 61 5.285 -3.151 1.367 1.00 0.00 C ATOM 896 CD1 ILE A 61 2.911 -2.879 -0.506 1.00 0.00 C ATOM 0 H ILE A 61 3.838 -6.681 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 61 5.052 -4.118 -1.151 1.00 0.00 H new ATOM 0 HB ILE A 61 4.439 -5.104 1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.350 -4.733 0.458 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.595 -3.400 1.570 1.00 0.00 H new ATOM 0 HG21 ILE A 61 4.873 -2.746 2.291 1.00 0.00 H new ATOM 0 HG22 ILE A 61 6.307 -3.488 1.542 1.00 0.00 H new ATOM 0 HG23 ILE A 61 5.285 -2.377 0.600 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.878 -2.565 -0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.526 -2.007 -0.284 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.278 -3.360 -1.413 1.00 0.00 H new ATOM 908 N LYS A 62 7.406 -4.787 -0.677 1.00 0.00 N ATOM 909 CA LYS A 62 8.812 -5.248 -0.476 1.00 0.00 C ATOM 910 C LYS A 62 9.746 -4.042 -0.357 1.00 0.00 C ATOM 911 O LYS A 62 9.444 -2.959 -0.818 1.00 0.00 O ATOM 912 CB LYS A 62 9.238 -6.112 -1.668 1.00 0.00 C ATOM 913 CG LYS A 62 10.655 -6.643 -1.433 1.00 0.00 C ATOM 914 CD LYS A 62 11.040 -7.605 -2.555 1.00 0.00 C ATOM 915 CE LYS A 62 12.448 -8.147 -2.296 1.00 0.00 C ATOM 916 NZ LYS A 62 12.821 -9.100 -3.379 1.00 0.00 N ATOM 0 H LYS A 62 7.305 -3.951 -1.253 1.00 0.00 H new ATOM 0 HA LYS A 62 8.870 -5.834 0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 62 8.543 -6.942 -1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 62 9.206 -5.525 -2.586 1.00 0.00 H new ATOM 0 HG2 LYS A 62 11.362 -5.814 -1.394 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.707 -7.152 -0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 62 10.325 -8.427 -2.606 1.00 0.00 H new ATOM 0 HD3 LYS A 62 11.006 -7.093 -3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 62 13.164 -7.326 -2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 62 12.484 -8.647 -1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 13.778 -9.468 -3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 12.144 -9.889 -3.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 12.802 -8.609 -4.295 1.00 0.00 H new ATOM 930 N ASP A 63 10.882 -4.239 0.264 1.00 0.00 N ATOM 931 CA ASP A 63 11.873 -3.138 0.435 1.00 0.00 C ATOM 932 C ASP A 63 11.276 -2.040 1.318 1.00 0.00 C ATOM 933 O ASP A 63 11.371 -0.866 1.025 1.00 0.00 O ATOM 934 CB ASP A 63 12.267 -2.574 -0.937 1.00 0.00 C ATOM 935 CG ASP A 63 13.530 -1.725 -0.794 1.00 0.00 C ATOM 936 OD1 ASP A 63 13.822 -1.315 0.318 1.00 0.00 O ATOM 937 OD2 ASP A 63 14.186 -1.497 -1.798 1.00 0.00 O ATOM 0 H ASP A 63 11.167 -5.132 0.666 1.00 0.00 H new ATOM 0 HA ASP A 63 12.769 -3.527 0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 63 12.441 -3.388 -1.641 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.454 -1.971 -1.342 1.00 0.00 H new ATOM 942 N ILE A 64 10.662 -2.429 2.405 1.00 0.00 N ATOM 943 CA ILE A 64 10.048 -1.437 3.333 1.00 0.00 C ATOM 944 C ILE A 64 11.140 -0.606 4.011 1.00 0.00 C ATOM 945 O ILE A 64 12.233 -1.077 4.257 1.00 0.00 O ATOM 946 CB ILE A 64 9.228 -2.177 4.391 1.00 0.00 C ATOM 947 CG1 ILE A 64 8.061 -2.893 3.705 1.00 0.00 C ATOM 948 CG2 ILE A 64 8.686 -1.176 5.414 1.00 0.00 C ATOM 949 CD1 ILE A 64 7.364 -3.822 4.699 1.00 0.00 C ATOM 0 H ILE A 64 10.559 -3.403 2.691 1.00 0.00 H new ATOM 0 HA ILE A 64 9.398 -0.768 2.768 1.00 0.00 H new ATOM 0 HB ILE A 64 9.858 -2.905 4.903 1.00 0.00 H new ATOM 0 HG12 ILE A 64 7.351 -2.162 3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 64 8.425 -3.466 2.852 1.00 0.00 H new ATOM 0 HG21 ILE A 64 8.102 -1.705 6.167 1.00 0.00 H new ATOM 0 HG22 ILE A 64 9.518 -0.661 5.895 1.00 0.00 H new ATOM 0 HG23 ILE A 64 8.052 -0.447 4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 64 6.535 -4.328 4.204 1.00 0.00 H new ATOM 0 HD12 ILE A 64 8.075 -4.563 5.065 1.00 0.00 H new ATOM 0 HD13 ILE A 64 6.984 -3.238 5.538 1.00 0.00 H new