USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 2 SER OG : rot 170:sc= -0.014 USER MOD Set 1.2: A 13 TYR OH : rot 164:sc= -3.85! USER MOD Single : A 6 ASN :FLIP amide:sc= -1.98! C(o=-2.6!,f=-2!) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.06 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0577 USER MOD Single : A 11 ASN : amide:sc= -0.0276 X(o=-0.028,f=-0.0096) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.596 F(o=-1.9,f=-0.6) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -1.36 USER MOD Single : A 28 SER OG : rot -41:sc= 0.222 USER MOD Single : A 30 SER OG : rot 1:sc= -7.33! USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0218) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 89:sc= 1.33 USER MOD Single : A 42 SER OG : rot 180:sc= -0.101 USER MOD Single : A 44 TYR OH : rot 25:sc= -1.59 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -5.148 3.225 -1.532 1.00 0.00 N ATOM 26 CA SER A 2 -3.728 3.372 -1.242 1.00 0.00 C ATOM 27 C SER A 2 -2.878 3.019 -2.456 1.00 0.00 C ATOM 28 O SER A 2 -3.381 2.518 -3.462 1.00 0.00 O ATOM 29 CB SER A 2 -3.329 2.504 -0.050 1.00 0.00 C ATOM 30 OG SER A 2 -2.877 3.301 1.030 1.00 0.00 O ATOM 0 HA SER A 2 -3.547 4.417 -0.992 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.181 1.903 0.268 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.543 1.810 -0.348 1.00 0.00 H new ATOM 0 HG SER A 2 -2.781 2.744 1.830 1.00 0.00 H new ATOM 36 N CYS A 3 -1.586 3.285 -2.344 1.00 0.00 N ATOM 37 CA CYS A 3 -0.642 3.002 -3.415 1.00 0.00 C ATOM 38 C CYS A 3 0.516 2.174 -2.880 1.00 0.00 C ATOM 39 O CYS A 3 0.583 1.899 -1.684 1.00 0.00 O ATOM 40 CB CYS A 3 -0.110 4.303 -4.023 1.00 0.00 C ATOM 41 SG CYS A 3 -1.405 5.451 -4.593 1.00 0.00 S ATOM 0 H CYS A 3 -1.164 3.701 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.160 2.440 -4.192 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.508 4.810 -3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.538 4.058 -4.865 1.00 0.00 H new ATOM 46 N CYS A 4 1.424 1.777 -3.763 1.00 0.00 N ATOM 47 CA CYS A 4 2.582 0.979 -3.357 1.00 0.00 C ATOM 48 C CYS A 4 3.698 1.073 -4.381 1.00 0.00 C ATOM 49 O CYS A 4 3.562 0.554 -5.467 1.00 0.00 O ATOM 50 CB CYS A 4 2.185 -0.480 -3.214 1.00 0.00 C ATOM 51 SG CYS A 4 3.369 -1.486 -2.267 1.00 0.00 S ATOM 0 H CYS A 4 1.385 1.991 -4.760 1.00 0.00 H new ATOM 0 HA CYS A 4 2.934 1.372 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.210 -0.534 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.071 -0.913 -4.208 1.00 0.00 H new ATOM 56 N PRO A 5 4.814 1.742 -4.067 1.00 0.00 N ATOM 57 CA PRO A 5 5.924 1.890 -5.013 1.00 0.00 C ATOM 58 C PRO A 5 6.609 0.575 -5.409 1.00 0.00 C ATOM 59 O PRO A 5 7.527 0.592 -6.230 1.00 0.00 O ATOM 60 CB PRO A 5 6.919 2.794 -4.273 1.00 0.00 C ATOM 61 CG PRO A 5 6.128 3.434 -3.187 1.00 0.00 C ATOM 62 CD PRO A 5 5.082 2.431 -2.801 1.00 0.00 C ATOM 0 HA PRO A 5 5.557 2.291 -5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.750 2.217 -3.868 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.346 3.541 -4.942 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.762 3.685 -2.337 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.672 4.363 -3.530 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.442 1.745 -2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.188 2.911 -2.404 1.00 0.00 H new ATOM 70 N ASN A 6 6.187 -0.566 -4.850 1.00 0.00 N ATOM 71 CA ASN A 6 6.816 -1.833 -5.204 1.00 0.00 C ATOM 72 C ASN A 6 5.850 -3.000 -5.053 1.00 0.00 C ATOM 73 O ASN A 6 5.212 -3.159 -4.013 1.00 0.00 O ATOM 74 CB ASN A 6 8.053 -2.070 -4.337 1.00 0.00 C ATOM 75 CG ASN A 6 8.991 -0.877 -4.325 1.00 0.00 C ATOM 76 OD1 ASN A 6 9.666 -0.645 -5.445 1.00 0.00 O flip ATOM 77 ND2 ASN A 6 9.106 -0.173 -3.323 1.00 0.00 N flip ATOM 0 H ASN A 6 5.431 -0.634 -4.168 1.00 0.00 H new ATOM 0 HA ASN A 6 7.112 -1.772 -6.251 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.740 -2.293 -3.317 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.588 -2.945 -4.705 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.568 -0.388 -2.484 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.740 0.626 -3.331 1.00 0.00 H new ATOM 84 N THR A 7 5.761 -3.828 -6.093 1.00 0.00 N ATOM 85 CA THR A 7 4.886 -4.995 -6.061 1.00 0.00 C ATOM 86 C THR A 7 5.214 -5.845 -4.842 1.00 0.00 C ATOM 87 O THR A 7 4.321 -6.323 -4.136 1.00 0.00 O ATOM 88 CB THR A 7 5.047 -5.821 -7.339 1.00 0.00 C ATOM 89 OG1 THR A 7 6.349 -6.375 -7.418 1.00 0.00 O ATOM 90 CG2 THR A 7 4.811 -5.021 -8.602 1.00 0.00 C ATOM 0 H THR A 7 6.281 -3.712 -6.963 1.00 0.00 H new ATOM 0 HA THR A 7 3.851 -4.659 -5.998 1.00 0.00 H new ATOM 0 HB THR A 7 4.289 -6.602 -7.276 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.431 -6.901 -8.241 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.941 -5.666 -9.471 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.797 -4.621 -8.595 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.525 -4.199 -8.651 1.00 0.00 H new ATOM 98 N THR A 8 6.512 -6.001 -4.585 1.00 0.00 N ATOM 99 CA THR A 8 6.973 -6.764 -3.435 1.00 0.00 C ATOM 100 C THR A 8 6.339 -6.214 -2.165 1.00 0.00 C ATOM 101 O THR A 8 6.166 -6.934 -1.184 1.00 0.00 O ATOM 102 CB THR A 8 8.497 -6.709 -3.329 1.00 0.00 C ATOM 103 OG1 THR A 8 9.000 -5.525 -3.922 1.00 0.00 O ATOM 104 CG2 THR A 8 9.184 -7.883 -3.993 1.00 0.00 C ATOM 0 H THR A 8 7.259 -5.609 -5.159 1.00 0.00 H new ATOM 0 HA THR A 8 6.675 -7.805 -3.563 1.00 0.00 H new ATOM 0 HB THR A 8 8.714 -6.737 -2.261 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.977 -5.508 -3.842 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.264 -7.783 -3.882 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.855 -8.810 -3.524 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.929 -7.902 -5.052 1.00 0.00 H new ATOM 112 N GLY A 9 5.964 -4.934 -2.205 1.00 0.00 N ATOM 113 CA GLY A 9 5.318 -4.320 -1.071 1.00 0.00 C ATOM 114 C GLY A 9 3.829 -4.518 -1.162 1.00 0.00 C ATOM 115 O GLY A 9 3.160 -4.790 -0.165 1.00 0.00 O ATOM 0 H GLY A 9 6.100 -4.318 -3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.696 -4.756 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.551 -3.256 -1.041 1.00 0.00 H new ATOM 119 N ARG A 10 3.316 -4.404 -2.384 1.00 0.00 N ATOM 120 CA ARG A 10 1.897 -4.595 -2.643 1.00 0.00 C ATOM 121 C ARG A 10 1.413 -5.878 -1.992 1.00 0.00 C ATOM 122 O ARG A 10 0.322 -5.929 -1.435 1.00 0.00 O ATOM 123 CB ARG A 10 1.638 -4.676 -4.148 1.00 0.00 C ATOM 124 CG ARG A 10 1.806 -3.358 -4.875 1.00 0.00 C ATOM 125 CD ARG A 10 0.546 -2.515 -4.796 1.00 0.00 C ATOM 126 NE ARG A 10 -0.660 -3.285 -5.091 1.00 0.00 N ATOM 127 CZ ARG A 10 -0.928 -3.828 -6.277 1.00 0.00 C ATOM 128 NH1 ARG A 10 -0.099 -3.656 -7.299 1.00 0.00 N ATOM 129 NH2 ARG A 10 -2.040 -4.532 -6.446 1.00 0.00 N ATOM 0 H ARG A 10 3.867 -4.179 -3.212 1.00 0.00 H new ATOM 0 HA ARG A 10 1.357 -3.745 -2.225 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.317 -5.409 -4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.625 -5.043 -4.312 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.641 -2.807 -4.443 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.054 -3.546 -5.920 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.463 -2.083 -3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.624 -1.684 -5.497 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.339 -3.415 -4.341 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.751 -3.105 -7.179 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.312 -4.075 -8.204 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.688 -4.657 -5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.247 -4.949 -7.354 1.00 0.00 H new ATOM 143 N ASN A 11 2.237 -6.916 -2.081 1.00 0.00 N ATOM 144 CA ASN A 11 1.903 -8.212 -1.521 1.00 0.00 C ATOM 145 C ASN A 11 1.670 -8.138 -0.020 1.00 0.00 C ATOM 146 O ASN A 11 0.608 -8.520 0.461 1.00 0.00 O ATOM 147 CB ASN A 11 3.023 -9.199 -1.832 1.00 0.00 C ATOM 148 CG ASN A 11 3.010 -9.660 -3.275 1.00 0.00 C ATOM 149 OD1 ASN A 11 2.025 -10.225 -3.751 1.00 0.00 O ATOM 150 ND2 ASN A 11 4.108 -9.419 -3.982 1.00 0.00 N ATOM 0 H ASN A 11 3.147 -6.880 -2.540 1.00 0.00 H new ATOM 0 HA ASN A 11 0.972 -8.550 -1.976 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.984 -8.734 -1.612 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.931 -10.065 -1.177 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.158 -9.705 -4.960 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.901 -8.948 -3.547 1.00 0.00 H new ATOM 157 N ILE A 12 2.660 -7.661 0.719 1.00 0.00 N ATOM 158 CA ILE A 12 2.531 -7.565 2.166 1.00 0.00 C ATOM 159 C ILE A 12 1.426 -6.597 2.561 1.00 0.00 C ATOM 160 O ILE A 12 0.623 -6.900 3.436 1.00 0.00 O ATOM 161 CB ILE A 12 3.855 -7.138 2.834 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.938 -8.183 2.572 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.665 -6.935 4.332 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.729 -7.924 1.311 1.00 0.00 C ATOM 0 H ILE A 12 3.553 -7.337 0.346 1.00 0.00 H new ATOM 0 HA ILE A 12 2.272 -8.562 2.521 1.00 0.00 H new ATOM 0 HB ILE A 12 4.169 -6.189 2.400 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.621 -8.209 3.421 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.474 -9.167 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.611 -6.634 4.781 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.920 -6.158 4.502 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.328 -7.867 4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.480 -8.704 1.186 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.057 -7.927 0.453 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.221 -6.954 1.383 1.00 0.00 H new ATOM 176 N TYR A 13 1.384 -5.439 1.919 1.00 0.00 N ATOM 177 CA TYR A 13 0.364 -4.451 2.229 1.00 0.00 C ATOM 178 C TYR A 13 -1.021 -4.968 1.863 1.00 0.00 C ATOM 179 O TYR A 13 -1.993 -4.721 2.576 1.00 0.00 O ATOM 180 CB TYR A 13 0.655 -3.142 1.504 1.00 0.00 C ATOM 181 CG TYR A 13 -0.031 -1.944 2.119 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.377 -1.698 1.881 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.662 -1.068 2.942 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.011 -0.607 2.445 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.034 0.021 3.512 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.302 0.248 3.260 1.00 0.00 C ATOM 187 OH TYR A 13 -1.933 1.331 3.827 1.00 0.00 O ATOM 0 H TYR A 13 2.038 -5.163 1.187 1.00 0.00 H new ATOM 0 HA TYR A 13 0.383 -4.265 3.303 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.731 -2.971 1.499 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.342 -3.235 0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.936 -2.369 1.246 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.710 -1.241 3.140 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.057 -0.426 2.248 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.587 0.692 4.153 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.386 1.681 4.561 1.00 0.00 H new ATOM 197 N ASN A 14 -1.103 -5.693 0.753 1.00 0.00 N ATOM 198 CA ASN A 14 -2.364 -6.248 0.305 1.00 0.00 C ATOM 199 C ASN A 14 -2.811 -7.373 1.232 1.00 0.00 C ATOM 200 O ASN A 14 -3.918 -7.338 1.771 1.00 0.00 O ATOM 201 CB ASN A 14 -2.236 -6.759 -1.126 1.00 0.00 C ATOM 202 CG ASN A 14 -2.428 -5.658 -2.159 1.00 0.00 C ATOM 203 OD1 ASN A 14 -1.892 -4.471 -1.881 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -3.052 -5.874 -3.198 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.308 -5.907 0.150 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.118 -5.461 0.329 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.253 -7.211 -1.260 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.973 -7.544 -1.295 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.447 -6.798 -3.373 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.174 -5.129 -3.884 1.00 0.00 H new ATOM 211 N THR A 15 -1.945 -8.368 1.428 1.00 0.00 N ATOM 212 CA THR A 15 -2.279 -9.484 2.309 1.00 0.00 C ATOM 213 C THR A 15 -2.477 -8.991 3.736 1.00 0.00 C ATOM 214 O THR A 15 -3.376 -9.448 4.443 1.00 0.00 O ATOM 215 CB THR A 15 -1.195 -10.557 2.269 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.514 -11.622 3.147 1.00 0.00 O ATOM 217 CG2 THR A 15 0.177 -10.047 2.649 1.00 0.00 C ATOM 0 H THR A 15 -1.023 -8.424 0.996 1.00 0.00 H new ATOM 0 HA THR A 15 -3.210 -9.927 1.955 1.00 0.00 H new ATOM 0 HB THR A 15 -1.162 -10.891 1.232 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.809 -12.301 3.107 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.896 -10.865 2.598 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.476 -9.258 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.150 -9.651 3.664 1.00 0.00 H new ATOM 225 N CYS A 16 -1.644 -8.040 4.147 1.00 0.00 N ATOM 226 CA CYS A 16 -1.743 -7.466 5.482 1.00 0.00 C ATOM 227 C CYS A 16 -3.127 -6.861 5.671 1.00 0.00 C ATOM 228 O CYS A 16 -3.828 -7.168 6.636 1.00 0.00 O ATOM 229 CB CYS A 16 -0.661 -6.404 5.679 1.00 0.00 C ATOM 230 SG CYS A 16 -0.905 -5.320 7.121 1.00 0.00 S ATOM 0 H CYS A 16 -0.894 -7.652 3.575 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.593 -8.249 6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.303 -6.902 5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.611 -5.786 4.782 1.00 0.00 H new ATOM 235 N ARG A 17 -3.525 -6.019 4.721 1.00 0.00 N ATOM 236 CA ARG A 17 -4.839 -5.396 4.762 1.00 0.00 C ATOM 237 C ARG A 17 -5.908 -6.480 4.768 1.00 0.00 C ATOM 238 O ARG A 17 -6.950 -6.345 5.409 1.00 0.00 O ATOM 239 CB ARG A 17 -5.030 -4.473 3.558 1.00 0.00 C ATOM 240 CG ARG A 17 -4.947 -2.995 3.905 1.00 0.00 C ATOM 241 CD ARG A 17 -6.327 -2.392 4.109 1.00 0.00 C ATOM 242 NE ARG A 17 -6.339 -0.954 3.847 1.00 0.00 N ATOM 243 CZ ARG A 17 -5.906 -0.039 4.711 1.00 0.00 C ATOM 244 NH1 ARG A 17 -5.425 -0.406 5.892 1.00 0.00 N ATOM 245 NH2 ARG A 17 -5.953 1.246 4.392 1.00 0.00 N ATOM 0 H ARG A 17 -2.956 -5.755 3.917 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.924 -4.797 5.668 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.273 -4.705 2.809 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.000 -4.677 3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.355 -2.866 4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.430 -2.461 3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.040 -2.887 3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.656 -2.577 5.131 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.701 -0.633 2.949 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.386 -1.394 6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.095 0.300 6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.321 1.533 3.485 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.621 1.948 5.053 1.00 0.00 H new ATOM 259 N LEU A 18 -5.622 -7.568 4.057 1.00 0.00 N ATOM 260 CA LEU A 18 -6.537 -8.696 3.982 1.00 0.00 C ATOM 261 C LEU A 18 -6.747 -9.314 5.363 1.00 0.00 C ATOM 262 O LEU A 18 -7.708 -10.051 5.584 1.00 0.00 O ATOM 263 CB LEU A 18 -5.995 -9.745 3.005 1.00 0.00 C ATOM 264 CG LEU A 18 -6.674 -9.761 1.636 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.093 -10.863 0.765 1.00 0.00 C ATOM 266 CD2 LEU A 18 -8.177 -9.936 1.789 1.00 0.00 C ATOM 0 H LEU A 18 -4.761 -7.689 3.524 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.501 -8.339 3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.928 -9.571 2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.100 -10.731 3.458 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.488 -8.804 1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.589 -10.859 -0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.025 -10.693 0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.248 -11.828 1.248 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.644 -9.945 0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.384 -10.878 2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.582 -9.111 2.375 1.00 0.00 H new ATOM 278 N GLY A 19 -5.847 -9.000 6.294 1.00 0.00 N ATOM 279 CA GLY A 19 -5.959 -9.521 7.640 1.00 0.00 C ATOM 280 C GLY A 19 -6.616 -8.533 8.587 1.00 0.00 C ATOM 281 O GLY A 19 -6.785 -8.816 9.772 1.00 0.00 O ATOM 0 H GLY A 19 -5.043 -8.393 6.136 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.538 -10.444 7.623 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.967 -9.774 8.013 1.00 0.00 H new ATOM 285 N GLY A 20 -6.992 -7.370 8.057 1.00 0.00 N ATOM 286 CA GLY A 20 -7.634 -6.357 8.868 1.00 0.00 C ATOM 287 C GLY A 20 -6.698 -5.722 9.879 1.00 0.00 C ATOM 288 O GLY A 20 -7.046 -5.588 11.052 1.00 0.00 O ATOM 0 H GLY A 20 -6.861 -7.115 7.078 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -8.037 -5.581 8.217 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.479 -6.802 9.394 1.00 0.00 H new ATOM 292 N GLY A 21 -5.512 -5.317 9.429 1.00 0.00 N ATOM 293 CA GLY A 21 -4.565 -4.690 10.314 1.00 0.00 C ATOM 294 C GLY A 21 -4.401 -3.219 10.009 1.00 0.00 C ATOM 295 O GLY A 21 -5.196 -2.635 9.272 1.00 0.00 O ATOM 0 H GLY A 21 -5.197 -5.416 8.464 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.895 -4.813 11.346 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.600 -5.189 10.227 1.00 0.00 H new ATOM 299 N SER A 22 -3.370 -2.626 10.575 1.00 0.00 N ATOM 300 CA SER A 22 -3.087 -1.211 10.365 1.00 0.00 C ATOM 301 C SER A 22 -2.587 -0.954 8.956 1.00 0.00 C ATOM 302 O SER A 22 -1.937 -1.800 8.347 1.00 0.00 O ATOM 303 CB SER A 22 -2.069 -0.695 11.379 1.00 0.00 C ATOM 304 OG SER A 22 -1.657 -1.720 12.266 1.00 0.00 O ATOM 0 H SER A 22 -2.708 -3.101 11.188 1.00 0.00 H new ATOM 0 HA SER A 22 -4.023 -0.671 10.506 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.201 -0.295 10.854 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.504 0.127 11.948 1.00 0.00 H new ATOM 0 HG SER A 22 -1.004 -1.359 12.902 1.00 0.00 H new ATOM 310 N ARG A 23 -2.881 0.233 8.456 1.00 0.00 N ATOM 311 CA ARG A 23 -2.447 0.628 7.125 1.00 0.00 C ATOM 312 C ARG A 23 -0.944 0.867 7.112 1.00 0.00 C ATOM 313 O ARG A 23 -0.233 0.420 6.212 1.00 0.00 O ATOM 314 CB ARG A 23 -3.183 1.888 6.635 1.00 0.00 C ATOM 315 CG ARG A 23 -4.069 2.570 7.670 1.00 0.00 C ATOM 316 CD ARG A 23 -3.243 3.347 8.684 1.00 0.00 C ATOM 317 NE ARG A 23 -4.035 4.371 9.364 1.00 0.00 N ATOM 318 CZ ARG A 23 -4.951 4.103 10.292 1.00 0.00 C ATOM 319 NH1 ARG A 23 -5.194 2.850 10.654 1.00 0.00 N ATOM 320 NH2 ARG A 23 -5.625 5.094 10.861 1.00 0.00 N ATOM 0 H ARG A 23 -3.420 0.943 8.952 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.691 -0.187 6.444 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.443 2.607 6.284 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.798 1.618 5.776 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.762 3.246 7.169 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.671 1.822 8.186 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.831 2.658 9.421 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.398 3.817 8.180 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.876 5.347 9.113 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.678 2.085 10.221 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.897 2.652 11.366 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.441 6.059 10.587 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.327 4.891 11.572 1.00 0.00 H new ATOM 334 N GLU A 24 -0.481 1.591 8.119 1.00 0.00 N ATOM 335 CA GLU A 24 0.930 1.929 8.251 1.00 0.00 C ATOM 336 C GLU A 24 1.779 0.717 8.627 1.00 0.00 C ATOM 337 O GLU A 24 2.957 0.647 8.275 1.00 0.00 O ATOM 338 CB GLU A 24 1.105 3.037 9.291 1.00 0.00 C ATOM 339 CG GLU A 24 -0.048 4.027 9.313 1.00 0.00 C ATOM 340 CD GLU A 24 0.319 5.342 9.973 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.981 6.171 9.315 1.00 0.00 O ATOM 342 OE2 GLU A 24 -0.054 5.541 11.148 1.00 0.00 O ATOM 0 H GLU A 24 -1.069 1.960 8.866 1.00 0.00 H new ATOM 0 HA GLU A 24 1.277 2.280 7.279 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.207 2.587 10.278 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.032 3.573 9.088 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.377 4.218 8.291 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.892 3.583 9.842 1.00 0.00 H new ATOM 349 N ARG A 25 1.188 -0.230 9.349 1.00 0.00 N ATOM 350 CA ARG A 25 1.915 -1.423 9.768 1.00 0.00 C ATOM 351 C ARG A 25 2.496 -2.155 8.566 1.00 0.00 C ATOM 352 O ARG A 25 3.680 -2.491 8.541 1.00 0.00 O ATOM 353 CB ARG A 25 0.997 -2.358 10.557 1.00 0.00 C ATOM 354 CG ARG A 25 1.739 -3.261 11.529 1.00 0.00 C ATOM 355 CD ARG A 25 0.924 -3.516 12.786 1.00 0.00 C ATOM 356 NE ARG A 25 1.152 -4.853 13.326 1.00 0.00 N ATOM 357 CZ ARG A 25 0.852 -5.212 14.573 1.00 0.00 C ATOM 358 NH1 ARG A 25 0.313 -4.335 15.411 1.00 0.00 N ATOM 359 NH2 ARG A 25 1.093 -6.449 14.983 1.00 0.00 N ATOM 0 H ARG A 25 0.215 -0.195 9.654 1.00 0.00 H new ATOM 0 HA ARG A 25 2.737 -1.109 10.411 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.272 -1.761 11.110 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.434 -2.976 9.858 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.967 -4.210 11.044 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.691 -2.803 11.798 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.180 -2.772 13.541 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.135 -3.392 12.562 1.00 0.00 H new ATOM 0 HE ARG A 25 1.566 -5.554 12.712 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.127 -3.381 15.101 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.085 -4.615 16.365 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.508 -7.126 14.343 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.863 -6.724 15.938 1.00 0.00 H new ATOM 373 N CYS A 26 1.656 -2.388 7.567 1.00 0.00 N ATOM 374 CA CYS A 26 2.090 -3.071 6.353 1.00 0.00 C ATOM 375 C CYS A 26 3.011 -2.169 5.541 1.00 0.00 C ATOM 376 O CYS A 26 3.994 -2.628 4.958 1.00 0.00 O ATOM 377 CB CYS A 26 0.897 -3.511 5.490 1.00 0.00 C ATOM 378 SG CYS A 26 -0.728 -3.466 6.323 1.00 0.00 S ATOM 0 H CYS A 26 0.673 -2.116 7.571 1.00 0.00 H new ATOM 0 HA CYS A 26 2.633 -3.966 6.657 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.853 -2.872 4.608 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.079 -4.527 5.139 1.00 0.00 H new ATOM 383 N ALA A 27 2.683 -0.881 5.509 1.00 0.00 N ATOM 384 CA ALA A 27 3.476 0.093 4.773 1.00 0.00 C ATOM 385 C ALA A 27 4.918 0.111 5.267 1.00 0.00 C ATOM 386 O ALA A 27 5.857 0.067 4.471 1.00 0.00 O ATOM 387 CB ALA A 27 2.855 1.478 4.894 1.00 0.00 C ATOM 0 H ALA A 27 1.871 -0.489 5.986 1.00 0.00 H new ATOM 0 HA ALA A 27 3.484 -0.199 3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.458 2.197 4.339 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.844 1.460 4.486 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.818 1.770 5.944 1.00 0.00 H new ATOM 393 N SER A 28 5.089 0.171 6.584 1.00 0.00 N ATOM 394 CA SER A 28 6.417 0.189 7.178 1.00 0.00 C ATOM 395 C SER A 28 7.101 -1.163 7.017 1.00 0.00 C ATOM 396 O SER A 28 8.327 -1.248 6.948 1.00 0.00 O ATOM 397 CB SER A 28 6.331 0.558 8.660 1.00 0.00 C ATOM 398 OG SER A 28 5.901 -0.545 9.437 1.00 0.00 O ATOM 0 H SER A 28 4.324 0.208 7.258 1.00 0.00 H new ATOM 0 HA SER A 28 7.011 0.941 6.658 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.306 0.896 9.011 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.640 1.390 8.791 1.00 0.00 H new ATOM 0 HG SER A 28 5.189 -1.022 8.962 1.00 0.00 H new ATOM 404 N LEU A 29 6.297 -2.220 6.961 1.00 0.00 N ATOM 405 CA LEU A 29 6.817 -3.573 6.811 1.00 0.00 C ATOM 406 C LEU A 29 7.398 -3.791 5.417 1.00 0.00 C ATOM 407 O LEU A 29 8.437 -4.434 5.263 1.00 0.00 O ATOM 408 CB LEU A 29 5.710 -4.595 7.084 1.00 0.00 C ATOM 409 CG LEU A 29 5.991 -5.561 8.236 1.00 0.00 C ATOM 410 CD1 LEU A 29 4.689 -6.097 8.811 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.880 -6.703 7.768 1.00 0.00 C ATOM 0 H LEU A 29 5.280 -2.164 7.017 1.00 0.00 H new ATOM 0 HA LEU A 29 7.619 -3.709 7.537 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.786 -4.058 7.297 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.540 -5.175 6.177 1.00 0.00 H new ATOM 0 HG LEU A 29 6.515 -5.018 9.022 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.908 -6.783 9.630 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.087 -5.268 9.183 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.138 -6.625 8.033 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.070 -7.381 8.600 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.382 -7.246 6.964 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.826 -6.302 7.404 1.00 0.00 H new ATOM 423 N SER A 30 6.720 -3.262 4.402 1.00 0.00 N ATOM 424 CA SER A 30 7.172 -3.413 3.026 1.00 0.00 C ATOM 425 C SER A 30 7.736 -2.106 2.478 1.00 0.00 C ATOM 426 O SER A 30 8.951 -1.909 2.446 1.00 0.00 O ATOM 427 CB SER A 30 6.025 -3.907 2.144 1.00 0.00 C ATOM 428 OG SER A 30 6.123 -5.302 1.924 1.00 0.00 O ATOM 0 H SER A 30 5.858 -2.727 4.508 1.00 0.00 H new ATOM 0 HA SER A 30 7.973 -4.152 3.016 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.071 -3.675 2.617 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.043 -3.382 1.189 1.00 0.00 H new ATOM 0 HG SER A 30 6.904 -5.654 2.400 1.00 0.00 H new ATOM 434 N GLY A 31 6.850 -1.214 2.047 1.00 0.00 N ATOM 435 CA GLY A 31 7.288 0.059 1.509 1.00 0.00 C ATOM 436 C GLY A 31 6.331 0.636 0.480 1.00 0.00 C ATOM 437 O GLY A 31 6.757 1.294 -0.466 1.00 0.00 O ATOM 0 H GLY A 31 5.839 -1.350 2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.404 0.771 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.270 -0.066 1.053 1.00 0.00 H new ATOM 441 N CYS A 32 5.037 0.401 0.676 1.00 0.00 N ATOM 442 CA CYS A 32 4.008 0.908 -0.224 1.00 0.00 C ATOM 443 C CYS A 32 3.890 2.426 -0.091 1.00 0.00 C ATOM 444 O CYS A 32 4.790 3.079 0.438 1.00 0.00 O ATOM 445 CB CYS A 32 2.676 0.237 0.112 1.00 0.00 C ATOM 446 SG CYS A 32 2.584 -1.505 -0.399 1.00 0.00 S ATOM 0 H CYS A 32 4.674 -0.143 1.459 1.00 0.00 H new ATOM 0 HA CYS A 32 4.279 0.678 -1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.509 0.300 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.869 0.790 -0.369 1.00 0.00 H new ATOM 451 N LYS A 33 2.789 2.987 -0.583 1.00 0.00 N ATOM 452 CA LYS A 33 2.577 4.427 -0.524 1.00 0.00 C ATOM 453 C LYS A 33 1.194 4.761 0.032 1.00 0.00 C ATOM 454 O LYS A 33 0.176 4.324 -0.503 1.00 0.00 O ATOM 455 CB LYS A 33 2.734 5.029 -1.921 1.00 0.00 C ATOM 456 CG LYS A 33 3.989 5.873 -2.094 1.00 0.00 C ATOM 457 CD LYS A 33 4.140 6.915 -0.994 1.00 0.00 C ATOM 458 CE LYS A 33 2.845 7.670 -0.739 1.00 0.00 C ATOM 459 NZ LYS A 33 3.071 9.136 -0.616 1.00 0.00 N ATOM 0 H LYS A 33 2.032 2.466 -1.026 1.00 0.00 H new ATOM 0 HA LYS A 33 3.323 4.854 0.146 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.747 4.222 -2.654 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.862 5.644 -2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.864 5.223 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.958 6.372 -3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.461 6.426 -0.074 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.923 7.622 -1.270 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.146 7.478 -1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.381 7.297 0.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.191 9.598 -0.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.818 9.314 0.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.362 9.521 -1.537 1.00 0.00 H new ATOM 473 N ILE A 34 1.168 5.546 1.105 1.00 0.00 N ATOM 474 CA ILE A 34 -0.083 5.950 1.729 1.00 0.00 C ATOM 475 C ILE A 34 -0.368 7.424 1.453 1.00 0.00 C ATOM 476 O ILE A 34 0.361 8.304 1.912 1.00 0.00 O ATOM 477 CB ILE A 34 -0.061 5.682 3.257 1.00 0.00 C ATOM 478 CG1 ILE A 34 -0.781 4.371 3.575 1.00 0.00 C ATOM 479 CG2 ILE A 34 -0.692 6.831 4.038 1.00 0.00 C ATOM 480 CD1 ILE A 34 -0.289 3.192 2.762 1.00 0.00 C ATOM 0 H ILE A 34 2.003 5.915 1.560 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.882 5.351 1.293 1.00 0.00 H new ATOM 0 HB ILE A 34 0.982 5.603 3.565 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.657 4.147 4.635 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.849 4.502 3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.659 6.608 5.104 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.140 7.750 3.842 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.729 6.957 3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.846 2.298 3.043 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.438 3.394 1.701 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.772 3.034 2.956 1.00 0.00 H new ATOM 492 N ILE A 35 -1.425 7.685 0.693 1.00 0.00 N ATOM 493 CA ILE A 35 -1.796 9.055 0.349 1.00 0.00 C ATOM 494 C ILE A 35 -3.307 9.262 0.461 1.00 0.00 C ATOM 495 O ILE A 35 -4.006 8.472 1.097 1.00 0.00 O ATOM 496 CB ILE A 35 -1.331 9.423 -1.080 1.00 0.00 C ATOM 497 CG1 ILE A 35 -0.204 8.495 -1.542 1.00 0.00 C ATOM 498 CG2 ILE A 35 -0.870 10.873 -1.130 1.00 0.00 C ATOM 499 CD1 ILE A 35 -0.690 7.149 -2.030 1.00 0.00 C ATOM 0 H ILE A 35 -2.039 6.970 0.304 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.294 9.709 1.061 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.177 9.299 -1.755 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.352 8.983 -2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.492 8.343 -0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.546 11.117 -2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.694 11.527 -0.845 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.039 11.015 -0.439 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.163 6.545 -2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.221 6.640 -1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.363 7.290 -2.876 1.00 0.00 H new ATOM 511 N SER A 36 -3.804 10.325 -0.167 1.00 0.00 N ATOM 512 CA SER A 36 -5.226 10.637 -0.148 1.00 0.00 C ATOM 513 C SER A 36 -5.793 10.548 -1.557 1.00 0.00 C ATOM 514 O SER A 36 -5.101 10.847 -2.531 1.00 0.00 O ATOM 515 CB SER A 36 -5.459 12.037 0.424 1.00 0.00 C ATOM 516 OG SER A 36 -6.660 12.087 1.175 1.00 0.00 O ATOM 0 H SER A 36 -3.237 10.987 -0.697 1.00 0.00 H new ATOM 0 HA SER A 36 -5.735 9.914 0.489 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.618 12.319 1.058 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.504 12.762 -0.388 1.00 0.00 H new ATOM 0 HG SER A 36 -6.786 12.991 1.531 1.00 0.00 H new ATOM 522 N ALA A 37 -7.042 10.117 -1.669 1.00 0.00 N ATOM 523 CA ALA A 37 -7.674 9.974 -2.971 1.00 0.00 C ATOM 524 C ALA A 37 -6.906 8.971 -3.830 1.00 0.00 C ATOM 525 O ALA A 37 -7.046 8.949 -5.053 1.00 0.00 O ATOM 526 CB ALA A 37 -7.759 11.321 -3.672 1.00 0.00 C ATOM 0 H ALA A 37 -7.634 9.862 -0.878 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.686 9.598 -2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.234 11.196 -4.645 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -8.348 12.010 -3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.756 11.724 -3.808 1.00 0.00 H new ATOM 532 N SER A 38 -6.090 8.144 -3.174 1.00 0.00 N ATOM 533 CA SER A 38 -5.290 7.132 -3.856 1.00 0.00 C ATOM 534 C SER A 38 -4.234 7.750 -4.753 1.00 0.00 C ATOM 535 O SER A 38 -3.639 7.058 -5.581 1.00 0.00 O ATOM 536 CB SER A 38 -6.175 6.225 -4.700 1.00 0.00 C ATOM 537 OG SER A 38 -6.701 5.156 -3.933 1.00 0.00 O ATOM 0 H SER A 38 -5.967 8.158 -2.162 1.00 0.00 H new ATOM 0 HA SER A 38 -4.793 6.553 -3.078 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.993 6.806 -5.126 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.599 5.827 -5.535 1.00 0.00 H new ATOM 0 HG SER A 38 -7.266 4.592 -4.502 1.00 0.00 H new ATOM 543 N THR A 39 -3.998 9.043 -4.608 1.00 0.00 N ATOM 544 CA THR A 39 -3.010 9.703 -5.434 1.00 0.00 C ATOM 545 C THR A 39 -1.616 9.167 -5.128 1.00 0.00 C ATOM 546 O THR A 39 -1.123 9.295 -4.008 1.00 0.00 O ATOM 547 CB THR A 39 -3.055 11.214 -5.226 1.00 0.00 C ATOM 548 OG1 THR A 39 -4.345 11.627 -4.813 1.00 0.00 O ATOM 549 CG2 THR A 39 -2.693 12.003 -6.466 1.00 0.00 C ATOM 0 H THR A 39 -4.471 9.647 -3.935 1.00 0.00 H new ATOM 0 HA THR A 39 -3.242 9.493 -6.478 1.00 0.00 H new ATOM 0 HB THR A 39 -2.311 11.419 -4.457 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.405 11.585 -3.836 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.745 13.069 -6.247 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.681 11.746 -6.778 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.392 11.762 -7.267 1.00 0.00 H new ATOM 557 N CYS A 40 -0.992 8.560 -6.129 1.00 0.00 N ATOM 558 CA CYS A 40 0.341 7.990 -5.970 1.00 0.00 C ATOM 559 C CYS A 40 1.411 8.950 -6.482 1.00 0.00 C ATOM 560 O CYS A 40 1.129 9.838 -7.287 1.00 0.00 O ATOM 561 CB CYS A 40 0.436 6.651 -6.706 1.00 0.00 C ATOM 562 SG CYS A 40 -1.065 5.624 -6.588 1.00 0.00 S ATOM 0 H CYS A 40 -1.388 8.449 -7.062 1.00 0.00 H new ATOM 0 HA CYS A 40 0.514 7.823 -4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.650 6.842 -7.758 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.280 6.089 -6.306 1.00 0.00 H new ATOM 567 N PRO A 41 2.658 8.788 -6.009 1.00 0.00 N ATOM 568 CA PRO A 41 3.778 9.646 -6.407 1.00 0.00 C ATOM 569 C PRO A 41 3.993 9.685 -7.925 1.00 0.00 C ATOM 570 O PRO A 41 3.420 10.532 -8.611 1.00 0.00 O ATOM 571 CB PRO A 41 4.987 9.026 -5.686 1.00 0.00 C ATOM 572 CG PRO A 41 4.550 7.660 -5.285 1.00 0.00 C ATOM 573 CD PRO A 41 3.075 7.762 -5.039 1.00 0.00 C ATOM 0 HA PRO A 41 3.603 10.687 -6.137 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.856 8.984 -6.342 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.272 9.618 -4.817 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.767 6.934 -6.068 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.074 7.328 -4.389 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.569 6.812 -5.211 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.855 8.060 -4.014 1.00 0.00 H new ATOM 581 N SER A 42 4.823 8.781 -8.448 1.00 0.00 N ATOM 582 CA SER A 42 5.104 8.741 -9.879 1.00 0.00 C ATOM 583 C SER A 42 3.894 8.254 -10.675 1.00 0.00 C ATOM 584 O SER A 42 3.094 9.056 -11.157 1.00 0.00 O ATOM 585 CB SER A 42 6.317 7.848 -10.156 1.00 0.00 C ATOM 586 OG SER A 42 6.394 7.503 -11.529 1.00 0.00 O ATOM 0 H SER A 42 5.310 8.070 -7.902 1.00 0.00 H new ATOM 0 HA SER A 42 5.328 9.757 -10.203 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.229 8.364 -9.856 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.251 6.942 -9.553 1.00 0.00 H new ATOM 0 HG SER A 42 7.178 6.934 -11.680 1.00 0.00 H new ATOM 592 N ASP A 43 3.769 6.937 -10.812 1.00 0.00 N ATOM 593 CA ASP A 43 2.662 6.342 -11.552 1.00 0.00 C ATOM 594 C ASP A 43 2.409 4.918 -11.074 1.00 0.00 C ATOM 595 O ASP A 43 2.452 3.969 -11.858 1.00 0.00 O ATOM 596 CB ASP A 43 2.964 6.342 -13.051 1.00 0.00 C ATOM 597 CG ASP A 43 2.734 7.698 -13.689 1.00 0.00 C ATOM 598 OD1 ASP A 43 1.823 8.421 -13.234 1.00 0.00 O ATOM 599 OD2 ASP A 43 3.464 8.036 -14.644 1.00 0.00 O ATOM 0 H ASP A 43 4.423 6.260 -10.419 1.00 0.00 H new ATOM 0 HA ASP A 43 1.767 6.938 -11.372 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.999 6.040 -13.210 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.336 5.600 -13.545 1.00 0.00 H new ATOM 604 N TYR A 44 2.153 4.777 -9.782 1.00 0.00 N ATOM 605 CA TYR A 44 1.904 3.473 -9.192 1.00 0.00 C ATOM 606 C TYR A 44 0.479 3.378 -8.643 1.00 0.00 C ATOM 607 O TYR A 44 0.278 3.182 -7.445 1.00 0.00 O ATOM 608 CB TYR A 44 2.918 3.205 -8.081 1.00 0.00 C ATOM 609 CG TYR A 44 3.219 1.742 -7.872 1.00 0.00 C ATOM 610 CD1 TYR A 44 2.193 0.820 -7.692 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.530 1.278 -7.847 1.00 0.00 C ATOM 612 CE1 TYR A 44 2.464 -0.519 -7.487 1.00 0.00 C ATOM 613 CE2 TYR A 44 4.809 -0.059 -7.645 1.00 0.00 C ATOM 614 CZ TYR A 44 3.775 -0.953 -7.462 1.00 0.00 C ATOM 615 OH TYR A 44 4.050 -2.286 -7.260 1.00 0.00 O ATOM 0 H TYR A 44 2.112 5.553 -9.121 1.00 0.00 H new ATOM 0 HA TYR A 44 2.014 2.718 -9.970 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.846 3.728 -8.315 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.541 3.626 -7.149 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.167 1.157 -7.713 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.343 1.975 -7.988 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.656 -1.222 -7.347 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.833 -0.403 -7.630 1.00 0.00 H new ATOM 0 HH TYR A 44 3.282 -2.825 -7.544 1.00 0.00 H new ATOM 625 N PRO A 45 -0.530 3.516 -9.520 1.00 0.00 N ATOM 626 CA PRO A 45 -1.940 3.444 -9.123 1.00 0.00 C ATOM 627 C PRO A 45 -2.372 2.030 -8.754 1.00 0.00 C ATOM 628 O PRO A 45 -3.164 1.410 -9.465 1.00 0.00 O ATOM 629 CB PRO A 45 -2.682 3.918 -10.374 1.00 0.00 C ATOM 630 CG PRO A 45 -1.773 3.573 -11.500 1.00 0.00 C ATOM 631 CD PRO A 45 -0.378 3.752 -10.970 1.00 0.00 C ATOM 0 HA PRO A 45 -2.143 4.042 -8.234 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -3.646 3.420 -10.476 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.879 4.989 -10.337 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.936 2.548 -11.834 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.951 4.220 -12.359 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.317 3.044 -11.422 1.00 0.00 H new ATOM 0 HD3 PRO A 45 0.005 4.751 -11.177 1.00 0.00 H new ATOM 639 N LYS A 46 -1.854 1.516 -7.641 1.00 0.00 N ATOM 640 CA LYS A 46 -2.205 0.172 -7.204 1.00 0.00 C ATOM 641 C LYS A 46 -3.653 0.116 -6.722 1.00 0.00 C ATOM 642 O LYS A 46 -4.135 1.132 -6.179 1.00 0.00 O ATOM 643 CB LYS A 46 -1.249 -0.300 -6.104 1.00 0.00 C ATOM 644 CG LYS A 46 -1.657 0.098 -4.691 1.00 0.00 C ATOM 645 CD LYS A 46 -2.188 -1.090 -3.906 1.00 0.00 C ATOM 646 CE LYS A 46 -3.150 -0.655 -2.811 1.00 0.00 C ATOM 647 NZ LYS A 46 -2.514 -0.697 -1.465 1.00 0.00 N ATOM 648 OXT LYS A 46 -4.291 -0.943 -6.894 1.00 0.00 O ATOM 0 H LYS A 46 -1.197 2.005 -7.033 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.108 -0.500 -8.057 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.170 -1.386 -6.152 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.256 0.102 -6.307 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.799 0.525 -4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.420 0.875 -4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.695 -1.777 -4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.355 -1.635 -3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.500 0.357 -3.016 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.026 -1.303 -2.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.202 -0.394 -0.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.203 -1.668 -1.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.693 -0.059 -1.449 1.00 0.00 H new