USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 412 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 8 ASN : amide:sc= -0.405 K(o=-0.4,f=-4.4!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 49 THR OG1 : rot -32:sc= 1.06 USER MOD Set 2.2: A 51 THR OG1 : rot -174:sc= -3.51! USER MOD Set 3.1: A 44 THR OG1 : rot 15:sc= -0.584 USER MOD Set 3.2: A 53 THR OG1 : rot 171:sc= 0.0368 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 87:sc= -0.429 USER MOD Single : A 25 THR OG1 : rot -150:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.861 K(o=-0.86,f=-1.5!) USER MOD Single : A 37 ASN : amide:sc= -0.698 K(o=-0.7,f=-4.9!) USER MOD Single : A 45 TYR OH : rot 180:sc= -1.09 USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.333) USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.994 1.628 2.999 1.00 0.00 N ATOM 32 CA PHE A 3 7.945 2.125 2.058 1.00 0.00 C ATOM 33 C PHE A 3 6.711 2.588 2.838 1.00 0.00 C ATOM 34 O PHE A 3 6.711 2.605 4.055 1.00 0.00 O ATOM 35 CB PHE A 3 7.612 0.924 1.169 1.00 0.00 C ATOM 36 CG PHE A 3 8.839 0.532 0.379 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.489 1.482 -0.419 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.330 -0.779 0.446 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.628 1.123 -1.150 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.469 -1.137 -0.285 1.00 0.00 C ATOM 41 CZ PHE A 3 11.117 -0.187 -1.083 1.00 0.00 C ATOM 0 HA PHE A 3 8.282 2.980 1.472 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.276 0.086 1.780 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.794 1.173 0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.111 2.492 -0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.830 -1.513 1.061 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.129 1.856 -1.765 1.00 0.00 H new ATOM 0 HE2 PHE A 3 10.848 -2.147 -0.233 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.995 -0.465 -1.647 1.00 0.00 H new ATOM 51 N LYS A 4 5.665 2.971 2.149 1.00 0.00 N ATOM 52 CA LYS A 4 4.433 3.443 2.854 1.00 0.00 C ATOM 53 C LYS A 4 3.191 3.212 1.988 1.00 0.00 C ATOM 54 O LYS A 4 3.253 3.258 0.777 1.00 0.00 O ATOM 55 CB LYS A 4 4.653 4.943 3.065 1.00 0.00 C ATOM 56 CG LYS A 4 3.889 5.409 4.305 1.00 0.00 C ATOM 57 CD LYS A 4 3.815 6.938 4.313 1.00 0.00 C ATOM 58 CE LYS A 4 2.443 7.391 3.806 1.00 0.00 C ATOM 59 NZ LYS A 4 2.063 8.527 4.690 1.00 0.00 N ATOM 0 H LYS A 4 5.611 2.977 1.130 1.00 0.00 H new ATOM 0 HA LYS A 4 4.270 2.908 3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.717 5.151 3.182 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.315 5.496 2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.885 4.985 4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.387 5.053 5.207 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.983 7.315 5.322 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.602 7.353 3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.490 7.702 2.762 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.714 6.583 3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.132 8.892 4.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.019 8.200 5.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.772 9.283 4.607 1.00 0.00 H new ATOM 73 N LEU A 5 2.062 2.982 2.609 1.00 0.00 N ATOM 74 CA LEU A 5 0.798 2.768 1.839 1.00 0.00 C ATOM 75 C LEU A 5 -0.391 3.260 2.666 1.00 0.00 C ATOM 76 O LEU A 5 -0.468 3.023 3.857 1.00 0.00 O ATOM 77 CB LEU A 5 0.697 1.257 1.604 1.00 0.00 C ATOM 78 CG LEU A 5 -0.115 0.985 0.322 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.625 -0.019 -0.568 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.488 0.414 0.694 1.00 0.00 C ATOM 0 H LEU A 5 1.961 2.933 3.623 1.00 0.00 H new ATOM 0 HA LEU A 5 0.796 3.313 0.895 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.694 0.826 1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.219 0.777 2.458 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.240 1.922 -0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.042 -0.204 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.599 0.386 -0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.761 -0.955 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.060 0.222 -0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.358 -0.518 1.244 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.024 1.131 1.316 1.00 0.00 H new ATOM 92 N ILE A 6 -1.312 3.949 2.045 1.00 0.00 N ATOM 93 CA ILE A 6 -2.496 4.468 2.792 1.00 0.00 C ATOM 94 C ILE A 6 -3.756 3.688 2.399 1.00 0.00 C ATOM 95 O ILE A 6 -4.015 3.456 1.233 1.00 0.00 O ATOM 96 CB ILE A 6 -2.599 5.939 2.376 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.326 6.681 2.819 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.832 6.588 3.020 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.190 6.650 4.347 1.00 0.00 C ATOM 0 H ILE A 6 -1.295 4.175 1.051 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.395 4.359 3.872 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.700 6.000 1.292 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.451 6.220 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.361 7.714 2.472 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.893 7.633 2.716 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.731 6.063 2.696 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.749 6.530 4.105 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.284 7.179 4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.056 7.133 4.799 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.133 5.616 4.686 1.00 0.00 H new ATOM 111 N ILE A 7 -4.536 3.286 3.369 1.00 0.00 N ATOM 112 CA ILE A 7 -5.783 2.519 3.070 1.00 0.00 C ATOM 113 C ILE A 7 -6.938 3.486 2.797 1.00 0.00 C ATOM 114 O ILE A 7 -7.302 4.284 3.641 1.00 0.00 O ATOM 115 CB ILE A 7 -6.057 1.689 4.329 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.864 0.770 4.612 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.310 0.835 4.118 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.067 0.068 5.955 1.00 0.00 C ATOM 0 H ILE A 7 -4.362 3.457 4.360 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.680 1.888 2.188 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.209 2.361 5.174 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.763 0.032 3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.941 1.350 4.629 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.504 0.245 5.014 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.163 1.484 3.919 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.157 0.167 3.270 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.218 -0.586 6.156 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.147 0.813 6.747 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.981 -0.525 5.921 1.00 0.00 H new ATOM 130 N ASN A 8 -7.516 3.417 1.625 1.00 0.00 N ATOM 131 CA ASN A 8 -8.650 4.328 1.288 1.00 0.00 C ATOM 132 C ASN A 8 -9.921 3.514 1.037 1.00 0.00 C ATOM 133 O ASN A 8 -10.575 3.662 0.022 1.00 0.00 O ATOM 134 CB ASN A 8 -8.212 5.054 0.014 1.00 0.00 C ATOM 135 CG ASN A 8 -7.297 6.227 0.377 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.725 6.261 1.449 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.132 7.198 -0.479 1.00 0.00 N ATOM 0 H ASN A 8 -7.250 2.767 0.885 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.875 5.026 2.094 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.689 4.364 -0.648 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.085 5.416 -0.528 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.524 7.984 -0.248 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.611 7.171 -1.379 1.00 0.00 H new ATOM 144 N GLY A 9 -10.273 2.658 1.961 1.00 0.00 N ATOM 145 CA GLY A 9 -11.500 1.826 1.791 1.00 0.00 C ATOM 146 C GLY A 9 -12.728 2.640 2.203 1.00 0.00 C ATOM 147 O GLY A 9 -12.623 3.622 2.912 1.00 0.00 O ATOM 0 H GLY A 9 -9.761 2.499 2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.594 1.505 0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.428 0.924 2.398 1.00 0.00 H new ATOM 151 N LYS A 10 -13.893 2.240 1.756 1.00 0.00 N ATOM 152 CA LYS A 10 -15.141 2.985 2.107 1.00 0.00 C ATOM 153 C LYS A 10 -15.293 3.110 3.628 1.00 0.00 C ATOM 154 O LYS A 10 -15.878 4.053 4.125 1.00 0.00 O ATOM 155 CB LYS A 10 -16.286 2.153 1.525 1.00 0.00 C ATOM 156 CG LYS A 10 -16.203 2.170 -0.003 1.00 0.00 C ATOM 157 CD LYS A 10 -17.064 1.041 -0.573 1.00 0.00 C ATOM 158 CE LYS A 10 -17.000 1.072 -2.102 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.130 0.212 -2.551 1.00 0.00 N ATOM 0 H LYS A 10 -14.033 1.425 1.160 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.128 4.000 1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.228 1.128 1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.245 2.555 1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -16.545 3.131 -0.386 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.168 2.050 -0.323 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.711 0.078 -0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.096 1.152 -0.239 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.103 2.089 -2.481 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.045 0.691 -2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.153 0.183 -3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.002 -0.751 -2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.026 0.603 -2.196 1.00 0.00 H new ATOM 173 N THR A 11 -14.770 2.162 4.365 1.00 0.00 N ATOM 174 CA THR A 11 -14.881 2.217 5.854 1.00 0.00 C ATOM 175 C THR A 11 -13.505 2.017 6.496 1.00 0.00 C ATOM 176 O THR A 11 -13.147 2.698 7.439 1.00 0.00 O ATOM 177 CB THR A 11 -15.819 1.068 6.224 1.00 0.00 C ATOM 178 OG1 THR A 11 -16.911 1.039 5.315 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.342 1.271 7.647 1.00 0.00 C ATOM 0 H THR A 11 -14.270 1.352 3.999 1.00 0.00 H new ATOM 0 HA THR A 11 -15.257 3.178 6.205 1.00 0.00 H new ATOM 0 HB THR A 11 -15.276 0.124 6.171 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.513 0.302 5.550 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.011 0.451 7.909 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.504 1.292 8.343 1.00 0.00 H new ATOM 0 HG23 THR A 11 -16.885 2.214 7.704 1.00 0.00 H new ATOM 187 N LEU A 12 -12.736 1.086 5.992 1.00 0.00 N ATOM 188 CA LEU A 12 -11.381 0.832 6.568 1.00 0.00 C ATOM 189 C LEU A 12 -10.366 1.824 5.994 1.00 0.00 C ATOM 190 O LEU A 12 -10.296 2.029 4.796 1.00 0.00 O ATOM 191 CB LEU A 12 -11.032 -0.595 6.149 1.00 0.00 C ATOM 192 CG LEU A 12 -11.925 -1.581 6.904 1.00 0.00 C ATOM 193 CD1 LEU A 12 -11.900 -2.937 6.197 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.409 -1.742 8.335 1.00 0.00 C ATOM 0 H LEU A 12 -12.989 0.489 5.204 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.365 0.954 7.651 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.169 -0.714 5.074 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.983 -0.802 6.362 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.947 -1.202 6.926 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.536 -3.640 6.735 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.267 -2.822 5.177 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.879 -3.317 6.174 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.045 -2.444 8.874 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.387 -2.121 8.313 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.427 -0.776 8.839 1.00 0.00 H new ATOM 206 N LYS A 13 -9.582 2.439 6.842 1.00 0.00 N ATOM 207 CA LYS A 13 -8.566 3.421 6.357 1.00 0.00 C ATOM 208 C LYS A 13 -7.342 3.411 7.277 1.00 0.00 C ATOM 209 O LYS A 13 -7.259 2.626 8.203 1.00 0.00 O ATOM 210 CB LYS A 13 -9.269 4.779 6.417 1.00 0.00 C ATOM 211 CG LYS A 13 -9.812 5.139 5.032 1.00 0.00 C ATOM 212 CD LYS A 13 -10.897 6.208 5.171 1.00 0.00 C ATOM 213 CE LYS A 13 -10.851 7.144 3.961 1.00 0.00 C ATOM 214 NZ LYS A 13 -11.336 8.456 4.472 1.00 0.00 N ATOM 0 H LYS A 13 -9.602 2.303 7.853 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.212 3.188 5.353 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.084 4.746 7.141 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.572 5.546 6.756 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.005 5.505 4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.221 4.252 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.878 5.738 5.243 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.747 6.776 6.089 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.840 7.225 3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.484 6.776 3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.333 9.152 3.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.303 8.350 4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.710 8.784 5.235 1.00 0.00 H new ATOM 228 N GLY A 14 -6.394 4.280 7.029 1.00 0.00 N ATOM 229 CA GLY A 14 -5.174 4.330 7.885 1.00 0.00 C ATOM 230 C GLY A 14 -3.925 4.349 7.002 1.00 0.00 C ATOM 231 O GLY A 14 -3.976 4.729 5.848 1.00 0.00 O ATOM 0 H GLY A 14 -6.415 4.958 6.267 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.198 5.218 8.517 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.148 3.466 8.549 1.00 0.00 H new ATOM 235 N GLU A 15 -2.803 3.941 7.540 1.00 0.00 N ATOM 236 CA GLU A 15 -1.541 3.930 6.742 1.00 0.00 C ATOM 237 C GLU A 15 -0.658 2.750 7.164 1.00 0.00 C ATOM 238 O GLU A 15 -0.855 2.164 8.212 1.00 0.00 O ATOM 239 CB GLU A 15 -0.855 5.266 7.055 1.00 0.00 C ATOM 240 CG GLU A 15 -0.570 5.375 8.558 1.00 0.00 C ATOM 241 CD GLU A 15 -0.733 6.829 9.006 1.00 0.00 C ATOM 242 OE1 GLU A 15 -1.861 7.290 9.056 1.00 0.00 O ATOM 243 OE2 GLU A 15 0.274 7.456 9.293 1.00 0.00 O ATOM 0 H GLU A 15 -2.708 3.614 8.501 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.728 3.816 5.674 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.076 5.345 6.494 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.490 6.093 6.737 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.252 4.733 9.115 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.441 5.029 8.773 1.00 0.00 H new ATOM 250 N THR A 16 0.312 2.400 6.355 1.00 0.00 N ATOM 251 CA THR A 16 1.208 1.255 6.711 1.00 0.00 C ATOM 252 C THR A 16 2.539 1.357 5.962 1.00 0.00 C ATOM 253 O THR A 16 2.636 1.999 4.934 1.00 0.00 O ATOM 254 CB THR A 16 0.443 -0.004 6.287 1.00 0.00 C ATOM 255 OG1 THR A 16 1.234 -1.150 6.568 1.00 0.00 O ATOM 256 CG2 THR A 16 0.134 0.045 4.787 1.00 0.00 C ATOM 0 H THR A 16 0.522 2.855 5.467 1.00 0.00 H new ATOM 0 HA THR A 16 1.449 1.244 7.774 1.00 0.00 H new ATOM 0 HB THR A 16 -0.494 -0.055 6.841 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.747 -1.957 6.300 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.409 -0.855 4.498 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.475 0.923 4.569 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.066 0.102 4.225 1.00 0.00 H new ATOM 264 N THR A 17 3.563 0.720 6.472 1.00 0.00 N ATOM 265 CA THR A 17 4.895 0.765 5.798 1.00 0.00 C ATOM 266 C THR A 17 5.552 -0.613 5.843 1.00 0.00 C ATOM 267 O THR A 17 5.218 -1.441 6.670 1.00 0.00 O ATOM 268 CB THR A 17 5.726 1.764 6.606 1.00 0.00 C ATOM 269 OG1 THR A 17 5.849 1.301 7.943 1.00 0.00 O ATOM 270 CG2 THR A 17 5.046 3.135 6.601 1.00 0.00 C ATOM 0 H THR A 17 3.533 0.169 7.330 1.00 0.00 H new ATOM 0 HA THR A 17 4.811 1.055 4.751 1.00 0.00 H new ATOM 0 HB THR A 17 6.715 1.855 6.156 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.382 1.938 8.462 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.644 3.840 7.178 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.954 3.492 5.575 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.054 3.051 7.046 1.00 0.00 H new ATOM 278 N THR A 18 6.486 -0.863 4.962 1.00 0.00 N ATOM 279 CA THR A 18 7.170 -2.181 4.950 1.00 0.00 C ATOM 280 C THR A 18 8.644 -1.991 4.538 1.00 0.00 C ATOM 281 O THR A 18 9.010 -0.991 3.950 1.00 0.00 O ATOM 282 CB THR A 18 6.345 -3.032 3.942 1.00 0.00 C ATOM 283 OG1 THR A 18 5.663 -4.051 4.659 1.00 0.00 O ATOM 284 CG2 THR A 18 7.230 -3.688 2.877 1.00 0.00 C ATOM 0 H THR A 18 6.802 -0.205 4.249 1.00 0.00 H new ATOM 0 HA THR A 18 7.208 -2.677 5.920 1.00 0.00 H new ATOM 0 HB THR A 18 5.647 -2.367 3.433 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.805 -3.705 4.982 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.609 -4.271 2.197 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.757 -2.916 2.316 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.954 -4.344 3.360 1.00 0.00 H new ATOM 292 N GLU A 19 9.474 -2.957 4.832 1.00 0.00 N ATOM 293 CA GLU A 19 10.913 -2.862 4.451 1.00 0.00 C ATOM 294 C GLU A 19 11.256 -3.994 3.481 1.00 0.00 C ATOM 295 O GLU A 19 11.170 -5.159 3.824 1.00 0.00 O ATOM 296 CB GLU A 19 11.688 -3.019 5.759 1.00 0.00 C ATOM 297 CG GLU A 19 13.155 -2.647 5.529 1.00 0.00 C ATOM 298 CD GLU A 19 14.049 -3.526 6.405 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.183 -3.219 7.578 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.586 -4.492 5.888 1.00 0.00 O ATOM 0 H GLU A 19 9.215 -3.813 5.323 1.00 0.00 H new ATOM 0 HA GLU A 19 11.155 -1.922 3.956 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.256 -2.380 6.529 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.614 -4.046 6.118 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.414 -2.780 4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.316 -1.596 5.767 1.00 0.00 H new ATOM 307 N ALA A 20 11.628 -3.662 2.271 1.00 0.00 N ATOM 308 CA ALA A 20 11.960 -4.722 1.273 1.00 0.00 C ATOM 309 C ALA A 20 13.001 -4.218 0.270 1.00 0.00 C ATOM 310 O ALA A 20 13.429 -3.080 0.322 1.00 0.00 O ATOM 311 CB ALA A 20 10.637 -5.013 0.564 1.00 0.00 C ATOM 0 H ALA A 20 11.716 -2.704 1.932 1.00 0.00 H new ATOM 0 HA ALA A 20 12.386 -5.608 1.743 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.790 -5.785 -0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.902 -5.357 1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.274 -4.104 0.084 1.00 0.00 H new ATOM 317 N VAL A 21 13.407 -5.064 -0.643 1.00 0.00 N ATOM 318 CA VAL A 21 14.421 -4.653 -1.664 1.00 0.00 C ATOM 319 C VAL A 21 13.901 -3.470 -2.481 1.00 0.00 C ATOM 320 O VAL A 21 14.645 -2.583 -2.855 1.00 0.00 O ATOM 321 CB VAL A 21 14.608 -5.882 -2.568 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.283 -6.248 -3.254 1.00 0.00 C ATOM 323 CG2 VAL A 21 15.669 -5.583 -3.634 1.00 0.00 C ATOM 0 H VAL A 21 13.079 -6.026 -0.726 1.00 0.00 H new ATOM 0 HA VAL A 21 15.358 -4.339 -1.204 1.00 0.00 H new ATOM 0 HB VAL A 21 14.932 -6.722 -1.953 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.432 -7.120 -3.891 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.532 -6.475 -2.497 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.944 -5.409 -3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 21 15.799 -6.456 -4.273 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.348 -4.735 -4.239 1.00 0.00 H new ATOM 0 HG23 VAL A 21 16.615 -5.345 -3.149 1.00 0.00 H new ATOM 333 N ASP A 22 12.630 -3.474 -2.777 1.00 0.00 N ATOM 334 CA ASP A 22 12.050 -2.378 -3.592 1.00 0.00 C ATOM 335 C ASP A 22 10.573 -2.193 -3.240 1.00 0.00 C ATOM 336 O ASP A 22 9.949 -3.073 -2.677 1.00 0.00 O ATOM 337 CB ASP A 22 12.211 -2.872 -5.027 1.00 0.00 C ATOM 338 CG ASP A 22 11.693 -1.811 -6.000 1.00 0.00 C ATOM 339 OD1 ASP A 22 10.500 -1.804 -6.258 1.00 0.00 O ATOM 340 OD2 ASP A 22 12.497 -1.024 -6.470 1.00 0.00 O ATOM 0 H ASP A 22 11.968 -4.194 -2.486 1.00 0.00 H new ATOM 0 HA ASP A 22 12.531 -1.414 -3.427 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.260 -3.086 -5.232 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.663 -3.804 -5.165 1.00 0.00 H new ATOM 345 N ALA A 23 10.012 -1.056 -3.562 1.00 0.00 N ATOM 346 CA ALA A 23 8.571 -0.812 -3.241 1.00 0.00 C ATOM 347 C ALA A 23 7.690 -1.846 -3.942 1.00 0.00 C ATOM 348 O ALA A 23 6.687 -2.277 -3.407 1.00 0.00 O ATOM 349 CB ALA A 23 8.270 0.595 -3.763 1.00 0.00 C ATOM 0 H ALA A 23 10.487 -0.286 -4.033 1.00 0.00 H new ATOM 0 HA ALA A 23 8.371 -0.896 -2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.228 0.843 -3.562 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.917 1.315 -3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.450 0.631 -4.837 1.00 0.00 H new ATOM 355 N ALA A 24 8.062 -2.254 -5.132 1.00 0.00 N ATOM 356 CA ALA A 24 7.249 -3.272 -5.872 1.00 0.00 C ATOM 357 C ALA A 24 7.112 -4.546 -5.031 1.00 0.00 C ATOM 358 O ALA A 24 6.037 -5.103 -4.899 1.00 0.00 O ATOM 359 CB ALA A 24 8.032 -3.560 -7.155 1.00 0.00 C ATOM 0 H ALA A 24 8.894 -1.926 -5.623 1.00 0.00 H new ATOM 0 HA ALA A 24 6.241 -2.917 -6.085 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.496 -4.299 -7.750 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.139 -2.640 -7.730 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.019 -3.946 -6.900 1.00 0.00 H new ATOM 365 N THR A 25 8.195 -4.999 -4.454 1.00 0.00 N ATOM 366 CA THR A 25 8.139 -6.229 -3.608 1.00 0.00 C ATOM 367 C THR A 25 7.256 -5.967 -2.381 1.00 0.00 C ATOM 368 O THR A 25 6.429 -6.785 -2.010 1.00 0.00 O ATOM 369 CB THR A 25 9.600 -6.501 -3.195 1.00 0.00 C ATOM 370 OG1 THR A 25 10.326 -6.957 -4.328 1.00 0.00 O ATOM 371 CG2 THR A 25 9.660 -7.568 -2.091 1.00 0.00 C ATOM 0 H THR A 25 9.117 -4.570 -4.532 1.00 0.00 H new ATOM 0 HA THR A 25 7.711 -7.084 -4.132 1.00 0.00 H new ATOM 0 HB THR A 25 10.037 -5.578 -2.814 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.044 -7.557 -4.037 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.699 -7.746 -1.813 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.106 -7.221 -1.219 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.218 -8.495 -2.457 1.00 0.00 H new ATOM 379 N ALA A 26 7.438 -4.838 -1.745 1.00 0.00 N ATOM 380 CA ALA A 26 6.628 -4.530 -0.533 1.00 0.00 C ATOM 381 C ALA A 26 5.138 -4.497 -0.874 1.00 0.00 C ATOM 382 O ALA A 26 4.361 -5.254 -0.331 1.00 0.00 O ATOM 383 CB ALA A 26 7.091 -3.150 -0.058 1.00 0.00 C ATOM 0 H ALA A 26 8.111 -4.120 -2.013 1.00 0.00 H new ATOM 0 HA ALA A 26 6.764 -5.289 0.237 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.532 -2.865 0.833 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.155 -3.184 0.177 1.00 0.00 H new ATOM 0 HB3 ALA A 26 6.917 -2.417 -0.845 1.00 0.00 H new ATOM 389 N GLU A 27 4.733 -3.612 -1.759 1.00 0.00 N ATOM 390 CA GLU A 27 3.280 -3.495 -2.122 1.00 0.00 C ATOM 391 C GLU A 27 2.614 -4.866 -2.337 1.00 0.00 C ATOM 392 O GLU A 27 1.425 -5.015 -2.123 1.00 0.00 O ATOM 393 CB GLU A 27 3.232 -2.644 -3.399 1.00 0.00 C ATOM 394 CG GLU A 27 3.956 -3.352 -4.551 1.00 0.00 C ATOM 395 CD GLU A 27 3.231 -3.059 -5.866 1.00 0.00 C ATOM 396 OE1 GLU A 27 2.122 -3.541 -6.029 1.00 0.00 O ATOM 397 OE2 GLU A 27 3.797 -2.358 -6.689 1.00 0.00 O ATOM 0 H GLU A 27 5.350 -2.963 -2.248 1.00 0.00 H new ATOM 0 HA GLU A 27 2.719 -3.034 -1.309 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.195 -2.454 -3.677 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.695 -1.675 -3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.990 -3.011 -4.609 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.985 -4.427 -4.371 1.00 0.00 H new ATOM 404 N LYS A 28 3.367 -5.869 -2.721 1.00 0.00 N ATOM 405 CA LYS A 28 2.759 -7.221 -2.899 1.00 0.00 C ATOM 406 C LYS A 28 2.369 -7.748 -1.522 1.00 0.00 C ATOM 407 O LYS A 28 1.287 -8.269 -1.324 1.00 0.00 O ATOM 408 CB LYS A 28 3.851 -8.089 -3.527 1.00 0.00 C ATOM 409 CG LYS A 28 4.248 -7.509 -4.886 1.00 0.00 C ATOM 410 CD LYS A 28 5.659 -7.978 -5.248 1.00 0.00 C ATOM 411 CE LYS A 28 5.574 -9.202 -6.165 1.00 0.00 C ATOM 412 NZ LYS A 28 6.749 -9.084 -7.072 1.00 0.00 N ATOM 0 H LYS A 28 4.366 -5.809 -2.917 1.00 0.00 H new ATOM 0 HA LYS A 28 1.869 -7.213 -3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.720 -8.130 -2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.493 -9.112 -3.647 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.540 -7.828 -5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.212 -6.420 -4.853 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.203 -7.175 -5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.214 -8.227 -4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.609 -10.128 -5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.640 -9.210 -6.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.760 -9.888 -7.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.685 -8.196 -7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.624 -9.086 -6.509 1.00 0.00 H new ATOM 426 N VAL A 29 3.240 -7.576 -0.559 1.00 0.00 N ATOM 427 CA VAL A 29 2.925 -8.023 0.831 1.00 0.00 C ATOM 428 C VAL A 29 1.838 -7.107 1.399 1.00 0.00 C ATOM 429 O VAL A 29 0.979 -7.538 2.144 1.00 0.00 O ATOM 430 CB VAL A 29 4.252 -7.878 1.606 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.009 -7.858 3.125 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.165 -9.057 1.260 1.00 0.00 C ATOM 0 H VAL A 29 4.157 -7.145 -0.677 1.00 0.00 H new ATOM 0 HA VAL A 29 2.553 -9.046 0.890 1.00 0.00 H new ATOM 0 HB VAL A 29 4.718 -6.936 1.319 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.962 -7.755 3.645 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.364 -7.017 3.379 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.529 -8.788 3.429 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.105 -8.961 1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.677 -9.990 1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.365 -9.060 0.188 1.00 0.00 H new ATOM 442 N LEU A 30 1.875 -5.844 1.057 1.00 0.00 N ATOM 443 CA LEU A 30 0.844 -4.908 1.582 1.00 0.00 C ATOM 444 C LEU A 30 -0.504 -5.310 0.994 1.00 0.00 C ATOM 445 O LEU A 30 -1.525 -5.222 1.641 1.00 0.00 O ATOM 446 CB LEU A 30 1.273 -3.507 1.111 1.00 0.00 C ATOM 447 CG LEU A 30 2.466 -2.932 1.933 1.00 0.00 C ATOM 448 CD1 LEU A 30 1.957 -2.177 3.156 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.438 -4.014 2.415 1.00 0.00 C ATOM 0 H LEU A 30 2.571 -5.425 0.440 1.00 0.00 H new ATOM 0 HA LEU A 30 0.753 -4.926 2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.552 -3.552 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.424 -2.827 1.187 1.00 0.00 H new ATOM 0 HG LEU A 30 3.000 -2.266 1.256 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.803 -1.782 3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.319 -1.354 2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.385 -2.855 3.790 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.246 -3.551 2.981 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.908 -4.722 3.052 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.852 -4.540 1.555 1.00 0.00 H new ATOM 461 N LYS A 31 -0.501 -5.803 -0.222 1.00 0.00 N ATOM 462 CA LYS A 31 -1.775 -6.271 -0.850 1.00 0.00 C ATOM 463 C LYS A 31 -2.338 -7.398 0.004 1.00 0.00 C ATOM 464 O LYS A 31 -3.513 -7.447 0.310 1.00 0.00 O ATOM 465 CB LYS A 31 -1.374 -6.822 -2.218 1.00 0.00 C ATOM 466 CG LYS A 31 -2.566 -6.745 -3.180 1.00 0.00 C ATOM 467 CD LYS A 31 -3.571 -7.865 -2.866 1.00 0.00 C ATOM 468 CE LYS A 31 -2.881 -9.232 -2.969 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.724 -10.031 -3.903 1.00 0.00 N ATOM 0 H LYS A 31 0.330 -5.901 -0.806 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.521 -5.481 -0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.535 -6.252 -2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.040 -7.855 -2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.053 -5.774 -3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.219 -6.835 -4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.979 -7.729 -1.864 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.409 -7.818 -3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.863 -9.131 -3.347 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.813 -9.712 -1.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.311 -10.978 -4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.685 -10.118 -3.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.765 -9.555 -4.827 1.00 0.00 H new ATOM 483 N GLN A 32 -1.476 -8.298 0.409 1.00 0.00 N ATOM 484 CA GLN A 32 -1.915 -9.432 1.275 1.00 0.00 C ATOM 485 C GLN A 32 -2.604 -8.875 2.526 1.00 0.00 C ATOM 486 O GLN A 32 -3.619 -9.380 2.967 1.00 0.00 O ATOM 487 CB GLN A 32 -0.638 -10.178 1.644 1.00 0.00 C ATOM 488 CG GLN A 32 -0.443 -11.365 0.698 1.00 0.00 C ATOM 489 CD GLN A 32 0.630 -12.298 1.263 1.00 0.00 C ATOM 490 OE1 GLN A 32 0.319 -13.304 1.869 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.889 -12.004 1.089 1.00 0.00 N ATOM 0 H GLN A 32 -0.483 -8.294 0.175 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.626 -10.092 0.777 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.218 -9.506 1.582 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.694 -10.527 2.675 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.382 -11.905 0.577 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.149 -11.011 -0.290 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.150 -11.159 0.580 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.613 -12.619 1.462 1.00 0.00 H new ATOM 500 N TYR A 33 -2.072 -7.806 3.071 1.00 0.00 N ATOM 501 CA TYR A 33 -2.712 -7.173 4.264 1.00 0.00 C ATOM 502 C TYR A 33 -4.073 -6.614 3.831 1.00 0.00 C ATOM 503 O TYR A 33 -5.066 -6.755 4.519 1.00 0.00 O ATOM 504 CB TYR A 33 -1.757 -6.047 4.683 1.00 0.00 C ATOM 505 CG TYR A 33 -2.374 -5.255 5.803 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.319 -5.750 7.104 1.00 0.00 C ATOM 507 CD2 TYR A 33 -3.010 -4.038 5.536 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.899 -5.031 8.148 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.591 -3.314 6.581 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.536 -3.811 7.890 1.00 0.00 C ATOM 511 OH TYR A 33 -4.110 -3.099 8.923 1.00 0.00 O ATOM 0 H TYR A 33 -1.223 -7.347 2.740 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.879 -7.864 5.091 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.803 -6.466 5.002 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.551 -5.396 3.834 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.827 -6.691 7.304 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.052 -3.659 4.526 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.857 -5.415 9.156 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.082 -2.373 6.380 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.508 -2.276 8.571 1.00 0.00 H new ATOM 521 N ILE A 34 -4.111 -6.000 2.678 1.00 0.00 N ATOM 522 CA ILE A 34 -5.395 -5.441 2.155 1.00 0.00 C ATOM 523 C ILE A 34 -6.382 -6.589 1.900 1.00 0.00 C ATOM 524 O ILE A 34 -7.584 -6.412 1.961 1.00 0.00 O ATOM 525 CB ILE A 34 -5.011 -4.746 0.841 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.011 -3.605 1.140 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.268 -4.213 0.131 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.723 -2.373 1.709 1.00 0.00 C ATOM 0 H ILE A 34 -3.303 -5.860 2.071 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.876 -4.751 2.848 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.534 -5.463 0.173 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.260 -3.953 1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.483 -3.333 0.226 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.980 -3.723 -0.799 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.941 -5.042 -0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.775 -3.496 0.777 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.992 -1.590 1.908 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.456 -2.011 0.988 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.229 -2.641 2.636 1.00 0.00 H new ATOM 540 N ASN A 35 -5.873 -7.764 1.614 1.00 0.00 N ATOM 541 CA ASN A 35 -6.765 -8.937 1.352 1.00 0.00 C ATOM 542 C ASN A 35 -7.673 -9.201 2.558 1.00 0.00 C ATOM 543 O ASN A 35 -8.759 -9.733 2.421 1.00 0.00 O ATOM 544 CB ASN A 35 -5.819 -10.118 1.127 1.00 0.00 C ATOM 545 CG ASN A 35 -6.598 -11.293 0.533 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.753 -11.493 0.852 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.012 -12.083 -0.324 1.00 0.00 N ATOM 0 H ASN A 35 -4.874 -7.961 1.551 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.418 -8.768 0.496 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -5.011 -9.827 0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.359 -10.413 2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.524 -12.868 -0.726 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.042 -11.915 -0.592 1.00 0.00 H new ATOM 554 N ASP A 36 -7.234 -8.833 3.735 1.00 0.00 N ATOM 555 CA ASP A 36 -8.067 -9.060 4.956 1.00 0.00 C ATOM 556 C ASP A 36 -9.176 -8.008 5.044 1.00 0.00 C ATOM 557 O ASP A 36 -10.344 -8.333 5.137 1.00 0.00 O ATOM 558 CB ASP A 36 -7.100 -8.919 6.132 1.00 0.00 C ATOM 559 CG ASP A 36 -6.046 -10.026 6.062 1.00 0.00 C ATOM 560 OD1 ASP A 36 -5.075 -9.848 5.345 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.227 -11.032 6.727 1.00 0.00 O ATOM 0 H ASP A 36 -6.334 -8.385 3.904 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.554 -10.035 4.945 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.618 -7.942 6.105 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.645 -8.980 7.074 1.00 0.00 H new ATOM 566 N ASN A 37 -8.815 -6.750 5.014 1.00 0.00 N ATOM 567 CA ASN A 37 -9.846 -5.668 5.096 1.00 0.00 C ATOM 568 C ASN A 37 -10.786 -5.744 3.891 1.00 0.00 C ATOM 569 O ASN A 37 -11.940 -5.368 3.969 1.00 0.00 O ATOM 570 CB ASN A 37 -9.060 -4.355 5.077 1.00 0.00 C ATOM 571 CG ASN A 37 -8.177 -4.268 6.324 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.809 -5.275 6.895 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.819 -3.096 6.773 1.00 0.00 N ATOM 0 H ASN A 37 -7.852 -6.424 4.936 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.462 -5.757 5.991 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.445 -4.300 4.179 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.746 -3.509 5.045 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.230 -3.026 7.603 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.128 -2.250 6.294 1.00 0.00 H new ATOM 580 N GLY A 38 -10.297 -6.228 2.777 1.00 0.00 N ATOM 581 CA GLY A 38 -11.153 -6.332 1.559 1.00 0.00 C ATOM 582 C GLY A 38 -11.183 -4.983 0.839 1.00 0.00 C ATOM 583 O GLY A 38 -12.152 -4.641 0.187 1.00 0.00 O ATOM 0 H GLY A 38 -9.338 -6.556 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.764 -7.103 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.164 -6.631 1.837 1.00 0.00 H new ATOM 587 N ILE A 39 -10.127 -4.217 0.950 1.00 0.00 N ATOM 588 CA ILE A 39 -10.086 -2.886 0.273 1.00 0.00 C ATOM 589 C ILE A 39 -9.076 -2.914 -0.880 1.00 0.00 C ATOM 590 O ILE A 39 -8.016 -2.325 -0.800 1.00 0.00 O ATOM 591 CB ILE A 39 -9.651 -1.898 1.366 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.711 -1.851 2.480 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.479 -0.494 0.772 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.073 -1.433 1.907 1.00 0.00 C ATOM 0 H ILE A 39 -9.290 -4.457 1.481 1.00 0.00 H new ATOM 0 HA ILE A 39 -11.046 -2.607 -0.160 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.700 -2.233 1.780 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.793 -2.829 2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.404 -1.147 3.254 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.171 0.198 1.556 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.719 -0.520 -0.009 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.425 -0.161 0.346 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.812 -1.405 2.708 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.990 -0.445 1.455 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.386 -2.153 1.150 1.00 0.00 H new ATOM 606 N ASP A 40 -9.407 -3.588 -1.952 1.00 0.00 N ATOM 607 CA ASP A 40 -8.479 -3.653 -3.120 1.00 0.00 C ATOM 608 C ASP A 40 -9.152 -3.047 -4.353 1.00 0.00 C ATOM 609 O ASP A 40 -9.852 -3.724 -5.083 1.00 0.00 O ATOM 610 CB ASP A 40 -8.211 -5.144 -3.332 1.00 0.00 C ATOM 611 CG ASP A 40 -7.162 -5.323 -4.430 1.00 0.00 C ATOM 612 OD1 ASP A 40 -6.104 -4.726 -4.315 1.00 0.00 O ATOM 613 OD2 ASP A 40 -7.433 -6.055 -5.368 1.00 0.00 O ATOM 0 H ASP A 40 -10.283 -4.097 -2.068 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.557 -3.096 -2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.862 -5.597 -2.404 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.133 -5.654 -3.609 1.00 0.00 H new ATOM 618 N GLY A 41 -8.951 -1.773 -4.584 1.00 0.00 N ATOM 619 CA GLY A 41 -9.584 -1.114 -5.764 1.00 0.00 C ATOM 620 C GLY A 41 -8.506 -0.535 -6.682 1.00 0.00 C ATOM 621 O GLY A 41 -8.057 -1.184 -7.608 1.00 0.00 O ATOM 0 H GLY A 41 -8.375 -1.162 -4.005 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.190 -1.835 -6.312 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.254 -0.321 -5.432 1.00 0.00 H new ATOM 625 N GLU A 42 -8.096 0.685 -6.439 1.00 0.00 N ATOM 626 CA GLU A 42 -7.054 1.316 -7.306 1.00 0.00 C ATOM 627 C GLU A 42 -5.895 1.849 -6.461 1.00 0.00 C ATOM 628 O GLU A 42 -6.075 2.700 -5.611 1.00 0.00 O ATOM 629 CB GLU A 42 -7.773 2.471 -8.013 1.00 0.00 C ATOM 630 CG GLU A 42 -8.048 2.095 -9.471 1.00 0.00 C ATOM 631 CD GLU A 42 -9.380 2.705 -9.914 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.390 3.879 -10.245 1.00 0.00 O ATOM 633 OE2 GLU A 42 -10.366 1.987 -9.916 1.00 0.00 O ATOM 0 H GLU A 42 -8.438 1.271 -5.678 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.625 0.603 -8.010 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.710 2.695 -7.503 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.162 3.373 -7.969 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.241 2.455 -10.109 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.079 1.011 -9.578 1.00 0.00 H new ATOM 640 N TRP A 43 -4.704 1.359 -6.702 1.00 0.00 N ATOM 641 CA TRP A 43 -3.523 1.840 -5.928 1.00 0.00 C ATOM 642 C TRP A 43 -2.763 2.881 -6.752 1.00 0.00 C ATOM 643 O TRP A 43 -2.953 2.995 -7.948 1.00 0.00 O ATOM 644 CB TRP A 43 -2.625 0.616 -5.721 1.00 0.00 C ATOM 645 CG TRP A 43 -3.222 -0.360 -4.754 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.541 -0.606 -4.559 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.511 -1.240 -3.847 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.672 -1.599 -3.609 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.449 -2.013 -3.132 1.00 0.00 C ATOM 650 CE3 TRP A 43 -1.149 -1.438 -3.585 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -3.051 -2.951 -2.186 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.740 -2.380 -2.629 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.689 -3.135 -1.931 1.00 0.00 C ATOM 0 H TRP A 43 -4.501 0.646 -7.402 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.822 2.292 -4.982 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.459 0.122 -6.678 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.650 0.939 -5.355 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.355 -0.107 -5.064 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.566 -1.979 -3.298 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.410 -0.862 -4.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.788 -3.533 -1.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.312 -2.523 -2.431 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.370 -3.859 -1.196 1.00 0.00 H new ATOM 664 N THR A 44 -1.885 3.617 -6.126 1.00 0.00 N ATOM 665 CA THR A 44 -1.081 4.632 -6.870 1.00 0.00 C ATOM 666 C THR A 44 0.283 4.784 -6.201 1.00 0.00 C ATOM 667 O THR A 44 0.380 4.935 -4.997 1.00 0.00 O ATOM 668 CB THR A 44 -1.868 5.942 -6.795 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.998 6.342 -5.439 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.255 5.753 -7.412 1.00 0.00 C ATOM 0 H THR A 44 -1.688 3.559 -5.127 1.00 0.00 H new ATOM 0 HA THR A 44 -0.913 4.341 -7.907 1.00 0.00 H new ATOM 0 HB THR A 44 -1.334 6.713 -7.350 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.371 5.831 -4.886 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.809 6.690 -7.355 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.152 5.456 -8.456 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.794 4.979 -6.866 1.00 0.00 H new ATOM 678 N TYR A 45 1.335 4.734 -6.972 1.00 0.00 N ATOM 679 CA TYR A 45 2.701 4.864 -6.388 1.00 0.00 C ATOM 680 C TYR A 45 3.214 6.300 -6.560 1.00 0.00 C ATOM 681 O TYR A 45 2.736 7.039 -7.400 1.00 0.00 O ATOM 682 CB TYR A 45 3.569 3.890 -7.188 1.00 0.00 C ATOM 683 CG TYR A 45 4.978 3.889 -6.639 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.204 3.670 -5.274 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.059 4.110 -7.500 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.511 3.673 -4.771 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.365 4.112 -6.998 1.00 0.00 C ATOM 688 CZ TYR A 45 7.592 3.893 -5.634 1.00 0.00 C ATOM 689 OH TYR A 45 8.880 3.896 -5.139 1.00 0.00 O ATOM 0 H TYR A 45 1.307 4.608 -7.984 1.00 0.00 H new ATOM 0 HA TYR A 45 2.716 4.643 -5.321 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.148 2.886 -7.135 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.579 4.177 -8.240 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.370 3.499 -4.609 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.885 4.279 -8.552 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.685 3.506 -3.718 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.199 4.283 -7.663 1.00 0.00 H new ATOM 0 HH TYR A 45 9.511 4.062 -5.870 1.00 0.00 H new ATOM 699 N ASP A 46 4.188 6.691 -5.779 1.00 0.00 N ATOM 700 CA ASP A 46 4.747 8.073 -5.900 1.00 0.00 C ATOM 701 C ASP A 46 6.229 8.074 -5.514 1.00 0.00 C ATOM 702 O ASP A 46 6.596 7.697 -4.416 1.00 0.00 O ATOM 703 CB ASP A 46 3.928 8.939 -4.935 1.00 0.00 C ATOM 704 CG ASP A 46 4.013 8.371 -3.517 1.00 0.00 C ATOM 705 OD1 ASP A 46 4.966 8.691 -2.826 1.00 0.00 O ATOM 706 OD2 ASP A 46 3.118 7.629 -3.146 1.00 0.00 O ATOM 0 H ASP A 46 4.622 6.112 -5.060 1.00 0.00 H new ATOM 0 HA ASP A 46 4.683 8.453 -6.920 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.301 9.963 -4.948 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.888 8.974 -5.259 1.00 0.00 H new ATOM 711 N ASP A 47 7.082 8.487 -6.417 1.00 0.00 N ATOM 712 CA ASP A 47 8.549 8.510 -6.124 1.00 0.00 C ATOM 713 C ASP A 47 8.899 9.633 -5.139 1.00 0.00 C ATOM 714 O ASP A 47 9.966 9.635 -4.553 1.00 0.00 O ATOM 715 CB ASP A 47 9.223 8.758 -7.475 1.00 0.00 C ATOM 716 CG ASP A 47 10.742 8.688 -7.308 1.00 0.00 C ATOM 717 OD1 ASP A 47 11.228 7.637 -6.923 1.00 0.00 O ATOM 718 OD2 ASP A 47 11.394 9.686 -7.569 1.00 0.00 O ATOM 0 H ASP A 47 6.825 8.811 -7.349 1.00 0.00 H new ATOM 0 HA ASP A 47 8.879 7.580 -5.662 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.892 8.015 -8.200 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.934 9.734 -7.864 1.00 0.00 H new ATOM 723 N ALA A 48 8.018 10.589 -4.949 1.00 0.00 N ATOM 724 CA ALA A 48 8.311 11.712 -3.999 1.00 0.00 C ATOM 725 C ALA A 48 8.673 11.163 -2.613 1.00 0.00 C ATOM 726 O ALA A 48 9.478 11.734 -1.901 1.00 0.00 O ATOM 727 CB ALA A 48 7.018 12.527 -3.927 1.00 0.00 C ATOM 0 H ALA A 48 7.110 10.640 -5.410 1.00 0.00 H new ATOM 0 HA ALA A 48 9.156 12.315 -4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.156 13.369 -3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.767 12.899 -4.920 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.209 11.895 -3.561 1.00 0.00 H new ATOM 733 N THR A 49 8.083 10.060 -2.233 1.00 0.00 N ATOM 734 CA THR A 49 8.384 9.461 -0.898 1.00 0.00 C ATOM 735 C THR A 49 8.121 7.947 -0.913 1.00 0.00 C ATOM 736 O THR A 49 7.895 7.339 0.116 1.00 0.00 O ATOM 737 CB THR A 49 7.438 10.170 0.078 1.00 0.00 C ATOM 738 OG1 THR A 49 7.616 9.633 1.381 1.00 0.00 O ATOM 739 CG2 THR A 49 5.984 9.974 -0.362 1.00 0.00 C ATOM 0 H THR A 49 7.402 9.546 -2.792 1.00 0.00 H new ATOM 0 HA THR A 49 9.429 9.590 -0.616 1.00 0.00 H new ATOM 0 HB THR A 49 7.666 11.236 0.085 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.860 8.686 1.314 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.320 10.482 0.338 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.846 10.391 -1.360 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.749 8.910 -0.378 1.00 0.00 H new ATOM 747 N LYS A 50 8.156 7.336 -2.074 1.00 0.00 N ATOM 748 CA LYS A 50 7.917 5.857 -2.178 1.00 0.00 C ATOM 749 C LYS A 50 6.627 5.450 -1.453 1.00 0.00 C ATOM 750 O LYS A 50 6.496 4.332 -0.989 1.00 0.00 O ATOM 751 CB LYS A 50 9.128 5.193 -1.512 1.00 0.00 C ATOM 752 CG LYS A 50 10.428 5.661 -2.185 1.00 0.00 C ATOM 753 CD LYS A 50 10.989 4.541 -3.068 1.00 0.00 C ATOM 754 CE LYS A 50 12.518 4.535 -2.983 1.00 0.00 C ATOM 755 NZ LYS A 50 12.940 5.840 -3.564 1.00 0.00 N ATOM 0 H LYS A 50 8.341 7.801 -2.963 1.00 0.00 H new ATOM 0 HA LYS A 50 7.801 5.552 -3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.150 5.441 -0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.043 4.109 -1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.237 6.550 -2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.160 5.940 -1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.593 3.578 -2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.673 4.686 -4.101 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.856 4.434 -1.952 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.941 3.699 -3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.946 5.795 -3.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.372 6.042 -4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.797 6.595 -2.863 1.00 0.00 H new ATOM 769 N THR A 51 5.674 6.344 -1.359 1.00 0.00 N ATOM 770 CA THR A 51 4.392 6.002 -0.672 1.00 0.00 C ATOM 771 C THR A 51 3.463 5.284 -1.659 1.00 0.00 C ATOM 772 O THR A 51 3.721 5.241 -2.847 1.00 0.00 O ATOM 773 CB THR A 51 3.807 7.348 -0.214 1.00 0.00 C ATOM 774 OG1 THR A 51 4.639 7.893 0.801 1.00 0.00 O ATOM 775 CG2 THR A 51 2.391 7.155 0.346 1.00 0.00 C ATOM 0 H THR A 51 5.729 7.293 -1.728 1.00 0.00 H new ATOM 0 HA THR A 51 4.527 5.331 0.177 1.00 0.00 H new ATOM 0 HB THR A 51 3.760 8.023 -1.068 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.224 8.703 1.164 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.992 8.118 0.666 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.748 6.734 -0.427 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.426 6.476 1.198 1.00 0.00 H new ATOM 783 N TRP A 52 2.396 4.710 -1.168 1.00 0.00 N ATOM 784 CA TRP A 52 1.454 3.980 -2.064 1.00 0.00 C ATOM 785 C TRP A 52 0.008 4.383 -1.769 1.00 0.00 C ATOM 786 O TRP A 52 -0.249 5.303 -1.015 1.00 0.00 O ATOM 787 CB TRP A 52 1.650 2.511 -1.715 1.00 0.00 C ATOM 788 CG TRP A 52 2.867 1.972 -2.390 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.089 1.852 -1.826 1.00 0.00 C ATOM 790 CD2 TRP A 52 2.986 1.458 -3.739 1.00 0.00 C ATOM 791 NE1 TRP A 52 4.957 1.306 -2.756 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.319 1.045 -3.954 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.068 1.320 -4.784 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.728 0.508 -5.175 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.469 0.780 -6.017 1.00 0.00 C ATOM 796 CH2 TRP A 52 3.799 0.375 -6.212 1.00 0.00 C ATOM 0 H TRP A 52 2.136 4.716 -0.182 1.00 0.00 H new ATOM 0 HA TRP A 52 1.644 4.198 -3.115 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.745 2.397 -0.635 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.774 1.939 -2.020 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.346 2.135 -0.816 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.944 1.120 -2.579 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.043 1.631 -4.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.753 0.198 -5.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.752 0.676 -6.818 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.104 -0.039 -7.162 1.00 0.00 H new ATOM 807 N THR A 53 -0.937 3.685 -2.351 1.00 0.00 N ATOM 808 CA THR A 53 -2.374 4.005 -2.103 1.00 0.00 C ATOM 809 C THR A 53 -3.252 2.786 -2.410 1.00 0.00 C ATOM 810 O THR A 53 -2.791 1.794 -2.941 1.00 0.00 O ATOM 811 CB THR A 53 -2.706 5.158 -3.053 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.682 6.141 -2.986 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.041 5.787 -2.650 1.00 0.00 C ATOM 0 H THR A 53 -0.772 2.906 -2.988 1.00 0.00 H new ATOM 0 HA THR A 53 -2.556 4.275 -1.063 1.00 0.00 H new ATOM 0 HB THR A 53 -2.777 4.776 -4.071 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.819 6.805 -3.694 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.276 6.608 -3.328 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.828 5.035 -2.704 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.971 6.167 -1.631 1.00 0.00 H new ATOM 821 N VAL A 54 -4.513 2.856 -2.065 1.00 0.00 N ATOM 822 CA VAL A 54 -5.444 1.706 -2.314 1.00 0.00 C ATOM 823 C VAL A 54 -6.883 2.136 -1.988 1.00 0.00 C ATOM 824 O VAL A 54 -7.374 1.921 -0.896 1.00 0.00 O ATOM 825 CB VAL A 54 -4.957 0.567 -1.382 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.741 1.095 0.032 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.984 -0.571 -1.324 1.00 0.00 C ATOM 0 H VAL A 54 -4.943 3.666 -1.618 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.442 1.376 -3.353 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.019 0.189 -1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.399 0.284 0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.990 1.885 0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.679 1.494 0.419 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.619 -1.358 -0.664 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.931 -0.188 -0.943 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.134 -0.977 -2.324 1.00 0.00 H new ATOM 837 N THR A 55 -7.553 2.744 -2.934 1.00 0.00 N ATOM 838 CA THR A 55 -8.956 3.199 -2.699 1.00 0.00 C ATOM 839 C THR A 55 -9.950 2.133 -3.168 1.00 0.00 C ATOM 840 O THR A 55 -9.707 1.430 -4.130 1.00 0.00 O ATOM 841 CB THR A 55 -9.103 4.469 -3.538 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.009 5.337 -3.274 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.413 5.171 -3.180 1.00 0.00 C ATOM 0 H THR A 55 -7.186 2.946 -3.864 1.00 0.00 H new ATOM 0 HA THR A 55 -9.158 3.377 -1.643 1.00 0.00 H new ATOM 0 HB THR A 55 -9.113 4.207 -4.596 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.100 6.151 -3.812 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.516 6.076 -3.779 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.251 4.504 -3.383 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.407 5.434 -2.122 1.00 0.00 H new ATOM 851 N GLU A 56 -11.068 2.013 -2.496 1.00 0.00 N ATOM 852 CA GLU A 56 -12.086 0.997 -2.898 1.00 0.00 C ATOM 853 C GLU A 56 -13.186 1.655 -3.736 1.00 0.00 C ATOM 854 O GLU A 56 -13.470 1.147 -4.808 1.00 0.00 O ATOM 855 CB GLU A 56 -12.659 0.467 -1.582 1.00 0.00 C ATOM 856 CG GLU A 56 -13.296 -0.911 -1.806 1.00 0.00 C ATOM 857 CD GLU A 56 -12.241 -1.921 -2.284 1.00 0.00 C ATOM 858 OE1 GLU A 56 -11.063 -1.603 -2.228 1.00 0.00 O ATOM 859 OE2 GLU A 56 -12.634 -2.999 -2.699 1.00 0.00 O ATOM 860 OXT GLU A 56 -13.725 2.654 -3.290 1.00 0.00 O ATOM 0 H GLU A 56 -11.319 2.577 -1.684 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.657 0.200 -3.505 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.869 0.395 -0.834 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.403 1.162 -1.193 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.751 -1.263 -0.880 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -14.094 -0.833 -2.544 1.00 0.00 H new