USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 441 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 18 ASN : amide:sc= -1.88 X(o=-1.9,f=-1.9) USER MOD Set 1.2: A 90 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 16 MET CE :methyl 149:sc= -3.9! (180deg=-5.18!) USER MOD Set 2.2: A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= -2.87 X(o=-2.9,f=-2.7) USER MOD Single : A 69 TYR OH : rot 180:sc= -0.407 USER MOD Single : A 70 GLN : amide:sc= -0.0111 X(o=-0.011,f=-0.081) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 159:sc= -5.07! (180deg=-7.32!) USER MOD Single : A 94 HIS :FLIP no HD1:sc= -0.7 F(o=-1.4,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 122 N VAL A 12 -13.589 -9.711 -0.241 1.00 0.00 N ATOM 123 CA VAL A 12 -12.209 -9.997 -0.594 1.00 0.00 C ATOM 124 C VAL A 12 -11.895 -11.458 -0.266 1.00 0.00 C ATOM 125 O VAL A 12 -12.256 -11.950 0.803 1.00 0.00 O ATOM 126 CB VAL A 12 -11.273 -9.012 0.110 1.00 0.00 C ATOM 127 CG1 VAL A 12 -9.808 -9.346 -0.179 1.00 0.00 C ATOM 128 CG2 VAL A 12 -11.596 -7.571 -0.287 1.00 0.00 C ATOM 0 HA VAL A 12 -12.054 -9.863 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.432 -9.107 1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.164 -8.631 0.333 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.587 -10.353 0.176 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.628 -9.293 -1.253 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.917 -6.891 0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.479 -7.455 -1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.623 -7.338 -0.007 1.00 0.00 H new ATOM 138 N PRO A 13 -11.210 -12.130 -1.230 1.00 0.00 N ATOM 139 CA PRO A 13 -10.843 -13.525 -1.054 1.00 0.00 C ATOM 140 C PRO A 13 -9.675 -13.666 -0.076 1.00 0.00 C ATOM 141 O PRO A 13 -9.206 -12.676 0.483 1.00 0.00 O ATOM 142 CB PRO A 13 -10.512 -14.024 -2.451 1.00 0.00 C ATOM 143 CG PRO A 13 -10.255 -12.781 -3.287 1.00 0.00 C ATOM 144 CD PRO A 13 -10.766 -11.580 -2.508 1.00 0.00 C ATOM 0 HA PRO A 13 -11.644 -14.118 -0.613 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.636 -14.673 -2.437 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.335 -14.608 -2.862 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.190 -12.675 -3.496 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.763 -12.856 -4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.982 -10.836 -2.368 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.584 -11.086 -3.033 1.00 0.00 H new ATOM 152 N ALA A 14 -9.240 -14.905 0.102 1.00 0.00 N ATOM 153 CA ALA A 14 -8.136 -15.188 1.003 1.00 0.00 C ATOM 154 C ALA A 14 -6.874 -15.468 0.184 1.00 0.00 C ATOM 155 O ALA A 14 -5.826 -15.789 0.742 1.00 0.00 O ATOM 156 CB ALA A 14 -8.510 -16.358 1.916 1.00 0.00 C ATOM 0 H ALA A 14 -9.632 -15.724 -0.362 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.931 -14.328 1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.682 -16.571 2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.395 -16.098 2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.720 -17.240 1.310 1.00 0.00 H new ATOM 162 N ASP A 15 -7.017 -15.336 -1.127 1.00 0.00 N ATOM 163 CA ASP A 15 -5.901 -15.571 -2.028 1.00 0.00 C ATOM 164 C ASP A 15 -5.332 -14.228 -2.489 1.00 0.00 C ATOM 165 O ASP A 15 -4.161 -14.138 -2.853 1.00 0.00 O ATOM 166 CB ASP A 15 -6.350 -16.345 -3.269 1.00 0.00 C ATOM 167 CG ASP A 15 -5.363 -17.406 -3.762 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.173 -17.050 -3.907 1.00 0.00 O ATOM 169 OD2 ASP A 15 -5.821 -18.548 -3.982 1.00 0.00 O ATOM 0 H ASP A 15 -7.888 -15.070 -1.586 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.151 -16.152 -1.492 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.302 -16.829 -3.052 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.530 -15.635 -4.076 1.00 0.00 H new ATOM 174 N MET A 16 -6.188 -13.217 -2.457 1.00 0.00 N ATOM 175 CA MET A 16 -5.784 -11.882 -2.867 1.00 0.00 C ATOM 176 C MET A 16 -5.728 -10.934 -1.667 1.00 0.00 C ATOM 177 O MET A 16 -6.249 -11.248 -0.598 1.00 0.00 O ATOM 178 CB MET A 16 -6.777 -11.343 -3.898 1.00 0.00 C ATOM 179 CG MET A 16 -6.831 -12.245 -5.132 1.00 0.00 C ATOM 180 SD MET A 16 -6.570 -11.277 -6.609 1.00 0.00 S ATOM 181 CE MET A 16 -4.930 -10.651 -6.283 1.00 0.00 C ATOM 0 H MET A 16 -7.159 -13.295 -2.154 1.00 0.00 H new ATOM 0 HA MET A 16 -4.788 -11.942 -3.306 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.769 -11.273 -3.451 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.488 -10.334 -4.193 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.070 -13.022 -5.058 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.797 -12.748 -5.183 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.398 -10.516 -7.225 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.002 -9.694 -5.766 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.387 -11.361 -5.659 1.00 0.00 H new ATOM 191 N ILE A 17 -5.092 -9.792 -1.885 1.00 0.00 N ATOM 192 CA ILE A 17 -4.961 -8.796 -0.835 1.00 0.00 C ATOM 193 C ILE A 17 -5.602 -7.487 -1.298 1.00 0.00 C ATOM 194 O ILE A 17 -5.276 -6.975 -2.368 1.00 0.00 O ATOM 195 CB ILE A 17 -3.497 -8.649 -0.416 1.00 0.00 C ATOM 196 CG1 ILE A 17 -2.888 -10.009 -0.068 1.00 0.00 C ATOM 197 CG2 ILE A 17 -3.353 -7.646 0.730 1.00 0.00 C ATOM 198 CD1 ILE A 17 -1.535 -10.196 -0.757 1.00 0.00 C ATOM 0 H ILE A 17 -4.662 -9.534 -2.773 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.495 -9.114 0.061 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.937 -8.252 -1.263 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.765 -10.091 1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.568 -10.805 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.303 -7.560 1.009 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.724 -6.672 0.410 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.929 -7.990 1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.124 -11.170 -0.493 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.666 -10.138 -1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.850 -9.413 -0.432 1.00 0.00 H new ATOM 210 N ASN A 18 -6.504 -6.981 -0.469 1.00 0.00 N ATOM 211 CA ASN A 18 -7.194 -5.740 -0.780 1.00 0.00 C ATOM 212 C ASN A 18 -6.314 -4.557 -0.373 1.00 0.00 C ATOM 213 O ASN A 18 -5.939 -4.428 0.791 1.00 0.00 O ATOM 214 CB ASN A 18 -8.512 -5.636 -0.010 1.00 0.00 C ATOM 215 CG ASN A 18 -9.619 -5.058 -0.894 1.00 0.00 C ATOM 216 OD1 ASN A 18 -9.920 -5.562 -1.964 1.00 0.00 O ATOM 217 ND2 ASN A 18 -10.205 -3.977 -0.390 1.00 0.00 N ATOM 0 H ASN A 18 -6.773 -7.408 0.418 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.399 -5.727 -1.850 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.806 -6.622 0.349 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.376 -5.004 0.868 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.956 -3.517 -0.905 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.904 -3.607 0.512 1.00 0.00 H new ATOM 224 N LEU A 19 -6.009 -3.722 -1.356 1.00 0.00 N ATOM 225 CA LEU A 19 -5.180 -2.553 -1.116 1.00 0.00 C ATOM 226 C LEU A 19 -6.007 -1.289 -1.357 1.00 0.00 C ATOM 227 O LEU A 19 -6.668 -1.162 -2.387 1.00 0.00 O ATOM 228 CB LEU A 19 -3.902 -2.621 -1.953 1.00 0.00 C ATOM 229 CG LEU A 19 -2.745 -3.419 -1.347 1.00 0.00 C ATOM 230 CD1 LEU A 19 -1.993 -2.589 -0.305 1.00 0.00 C ATOM 231 CD2 LEU A 19 -3.237 -4.750 -0.774 1.00 0.00 C ATOM 0 H LEU A 19 -6.321 -3.832 -2.321 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.851 -2.526 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.149 -3.055 -2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.558 -1.603 -2.138 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.038 -3.653 -2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.176 -3.179 0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.590 -1.692 -0.776 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.676 -2.303 0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.395 -5.297 -0.350 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.976 -4.560 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.691 -5.342 -1.568 1.00 0.00 H new ATOM 243 N ARG A 20 -5.942 -0.384 -0.391 1.00 0.00 N ATOM 244 CA ARG A 20 -6.677 0.866 -0.486 1.00 0.00 C ATOM 245 C ARG A 20 -5.771 1.974 -1.029 1.00 0.00 C ATOM 246 O ARG A 20 -4.877 2.448 -0.329 1.00 0.00 O ATOM 247 CB ARG A 20 -7.225 1.288 0.879 1.00 0.00 C ATOM 248 CG ARG A 20 -8.591 1.962 0.736 1.00 0.00 C ATOM 249 CD ARG A 20 -9.032 2.592 2.059 1.00 0.00 C ATOM 250 NE ARG A 20 -10.509 2.669 2.115 1.00 0.00 N ATOM 251 CZ ARG A 20 -11.188 3.466 2.952 1.00 0.00 C ATOM 252 NH1 ARG A 20 -10.527 4.258 3.807 1.00 0.00 N ATOM 253 NH2 ARG A 20 -12.528 3.470 2.933 1.00 0.00 N ATOM 0 H ARG A 20 -5.392 -0.492 0.461 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.513 0.708 -1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.312 0.415 1.526 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.526 1.972 1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.543 2.728 -0.038 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.330 1.229 0.414 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.658 2.001 2.895 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.604 3.589 2.157 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.043 2.079 1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.507 4.254 3.821 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.044 4.864 4.444 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.031 2.867 2.282 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.045 4.076 3.570 1.00 0.00 H new ATOM 267 N LEU A 21 -6.034 2.353 -2.271 1.00 0.00 N ATOM 268 CA LEU A 21 -5.253 3.396 -2.915 1.00 0.00 C ATOM 269 C LEU A 21 -5.882 4.758 -2.614 1.00 0.00 C ATOM 270 O LEU A 21 -6.924 5.102 -3.171 1.00 0.00 O ATOM 271 CB LEU A 21 -5.102 3.106 -4.410 1.00 0.00 C ATOM 272 CG LEU A 21 -4.131 1.983 -4.781 1.00 0.00 C ATOM 273 CD1 LEU A 21 -2.683 2.403 -4.521 1.00 0.00 C ATOM 274 CD2 LEU A 21 -4.490 0.685 -4.054 1.00 0.00 C ATOM 0 H LEU A 21 -6.776 1.957 -2.848 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.240 3.416 -2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.084 2.858 -4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.776 4.020 -4.906 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.224 1.790 -5.850 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.013 1.587 -4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.446 3.282 -5.120 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.557 2.639 -3.464 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.784 -0.097 -4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.443 0.846 -2.977 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.499 0.380 -4.331 1.00 0.00 H new ATOM 286 N ILE A 22 -5.224 5.496 -1.732 1.00 0.00 N ATOM 287 CA ILE A 22 -5.705 6.812 -1.350 1.00 0.00 C ATOM 288 C ILE A 22 -4.979 7.876 -2.176 1.00 0.00 C ATOM 289 O ILE A 22 -3.784 7.754 -2.438 1.00 0.00 O ATOM 290 CB ILE A 22 -5.575 7.012 0.161 1.00 0.00 C ATOM 291 CG1 ILE A 22 -6.157 5.820 0.925 1.00 0.00 C ATOM 292 CG2 ILE A 22 -6.208 8.335 0.596 1.00 0.00 C ATOM 293 CD1 ILE A 22 -5.899 5.952 2.427 1.00 0.00 C ATOM 0 H ILE A 22 -4.361 5.207 -1.271 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.768 6.908 -1.571 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.515 7.066 0.407 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.229 5.754 0.741 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.713 4.895 0.556 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.102 8.452 1.674 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.708 9.161 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.266 8.336 0.334 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.323 5.092 2.946 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.825 5.993 2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.365 6.865 2.797 1.00 0.00 H new ATOM 416 N GLU A 30 -10.536 0.706 -3.818 1.00 0.00 N ATOM 417 CA GLU A 30 -10.117 -0.609 -3.364 1.00 0.00 C ATOM 418 C GLU A 30 -9.599 -1.437 -4.542 1.00 0.00 C ATOM 419 O GLU A 30 -10.302 -1.616 -5.536 1.00 0.00 O ATOM 420 CB GLU A 30 -11.260 -1.331 -2.647 1.00 0.00 C ATOM 421 CG GLU A 30 -11.589 -0.650 -1.317 1.00 0.00 C ATOM 422 CD GLU A 30 -12.547 -1.506 -0.485 1.00 0.00 C ATOM 423 OE1 GLU A 30 -13.546 -1.973 -1.074 1.00 0.00 O ATOM 424 OE2 GLU A 30 -12.259 -1.673 0.719 1.00 0.00 O ATOM 0 HA GLU A 30 -9.305 -0.483 -2.648 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -12.145 -1.341 -3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.984 -2.370 -2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.671 -0.476 -0.756 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -12.037 0.326 -1.505 1.00 0.00 H new ATOM 431 N PHE A 31 -8.375 -1.919 -4.391 1.00 0.00 N ATOM 432 CA PHE A 31 -7.755 -2.724 -5.430 1.00 0.00 C ATOM 433 C PHE A 31 -7.459 -4.138 -4.926 1.00 0.00 C ATOM 434 O PHE A 31 -7.664 -4.437 -3.750 1.00 0.00 O ATOM 435 CB PHE A 31 -6.436 -2.041 -5.798 1.00 0.00 C ATOM 436 CG PHE A 31 -6.557 -1.026 -6.936 1.00 0.00 C ATOM 437 CD1 PHE A 31 -6.724 -1.455 -8.216 1.00 0.00 C ATOM 438 CD2 PHE A 31 -6.499 0.307 -6.668 1.00 0.00 C ATOM 439 CE1 PHE A 31 -6.837 -0.513 -9.272 1.00 0.00 C ATOM 440 CE2 PHE A 31 -6.612 1.249 -7.725 1.00 0.00 C ATOM 441 CZ PHE A 31 -6.778 0.819 -9.004 1.00 0.00 C ATOM 0 H PHE A 31 -7.796 -1.768 -3.565 1.00 0.00 H new ATOM 0 HA PHE A 31 -8.425 -2.805 -6.286 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -6.041 -1.537 -4.916 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -5.710 -2.804 -6.081 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.771 -2.513 -8.429 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.367 0.648 -5.652 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -6.970 -0.854 -10.288 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.566 2.307 -7.513 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.863 1.536 -9.808 1.00 0.00 H new ATOM 451 N LEU A 32 -6.982 -4.970 -5.839 1.00 0.00 N ATOM 452 CA LEU A 32 -6.656 -6.345 -5.502 1.00 0.00 C ATOM 453 C LEU A 32 -5.272 -6.688 -6.056 1.00 0.00 C ATOM 454 O LEU A 32 -4.960 -6.364 -7.201 1.00 0.00 O ATOM 455 CB LEU A 32 -7.760 -7.290 -5.980 1.00 0.00 C ATOM 456 CG LEU A 32 -8.984 -7.406 -5.069 1.00 0.00 C ATOM 457 CD1 LEU A 32 -10.280 -7.326 -5.879 1.00 0.00 C ATOM 458 CD2 LEU A 32 -8.917 -8.677 -4.219 1.00 0.00 C ATOM 0 H LEU A 32 -6.813 -4.718 -6.813 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.607 -6.470 -4.420 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.094 -6.959 -6.963 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.331 -8.284 -6.107 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.980 -6.559 -4.383 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.134 -7.411 -5.208 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -10.323 -6.371 -6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.306 -8.139 -6.605 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.799 -8.735 -3.581 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.883 -9.550 -4.871 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.021 -8.653 -3.599 1.00 0.00 H new ATOM 470 N PHE A 33 -4.478 -7.339 -5.218 1.00 0.00 N ATOM 471 CA PHE A 33 -3.134 -7.728 -5.609 1.00 0.00 C ATOM 472 C PHE A 33 -2.761 -9.086 -5.010 1.00 0.00 C ATOM 473 O PHE A 33 -3.356 -9.518 -4.025 1.00 0.00 O ATOM 474 CB PHE A 33 -2.182 -6.663 -5.062 1.00 0.00 C ATOM 475 CG PHE A 33 -2.453 -5.254 -5.593 1.00 0.00 C ATOM 476 CD1 PHE A 33 -2.294 -4.984 -6.916 1.00 0.00 C ATOM 477 CD2 PHE A 33 -2.854 -4.272 -4.742 1.00 0.00 C ATOM 478 CE1 PHE A 33 -2.546 -3.676 -7.409 1.00 0.00 C ATOM 479 CE2 PHE A 33 -3.106 -2.964 -5.234 1.00 0.00 C ATOM 480 CZ PHE A 33 -2.946 -2.694 -6.558 1.00 0.00 C ATOM 0 H PHE A 33 -4.740 -7.607 -4.269 1.00 0.00 H new ATOM 0 HA PHE A 33 -3.071 -7.810 -6.694 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.254 -6.650 -3.974 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.158 -6.943 -5.311 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.976 -5.764 -7.592 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.981 -4.487 -3.691 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.420 -3.461 -8.460 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.424 -2.184 -4.558 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.137 -1.699 -6.933 1.00 0.00 H new ATOM 490 N SER A 34 -1.777 -9.720 -5.631 1.00 0.00 N ATOM 491 CA SER A 34 -1.317 -11.019 -5.171 1.00 0.00 C ATOM 492 C SER A 34 -0.036 -10.860 -4.348 1.00 0.00 C ATOM 493 O SER A 34 0.616 -9.819 -4.404 1.00 0.00 O ATOM 494 CB SER A 34 -1.077 -11.966 -6.348 1.00 0.00 C ATOM 495 OG SER A 34 -1.996 -13.055 -6.354 1.00 0.00 O ATOM 0 H SER A 34 -1.286 -9.358 -6.448 1.00 0.00 H new ATOM 0 HA SER A 34 -2.094 -11.454 -4.542 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.165 -11.412 -7.283 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.059 -12.352 -6.301 1.00 0.00 H new ATOM 0 HG SER A 34 -1.811 -13.635 -7.122 1.00 0.00 H new ATOM 501 N PRO A 35 0.293 -11.935 -3.584 1.00 0.00 N ATOM 502 CA PRO A 35 1.483 -11.925 -2.750 1.00 0.00 C ATOM 503 C PRO A 35 2.746 -12.097 -3.597 1.00 0.00 C ATOM 504 O PRO A 35 3.860 -11.978 -3.088 1.00 0.00 O ATOM 505 CB PRO A 35 1.277 -13.055 -1.755 1.00 0.00 C ATOM 506 CG PRO A 35 0.204 -13.949 -2.356 1.00 0.00 C ATOM 507 CD PRO A 35 -0.457 -13.185 -3.492 1.00 0.00 C ATOM 0 HA PRO A 35 1.625 -10.977 -2.231 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.202 -13.609 -1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.965 -12.669 -0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.642 -14.877 -2.724 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.533 -14.222 -1.600 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.410 -13.745 -4.426 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.511 -13.000 -3.284 1.00 0.00 H new ATOM 515 N ASN A 36 2.531 -12.374 -4.874 1.00 0.00 N ATOM 516 CA ASN A 36 3.638 -12.563 -5.796 1.00 0.00 C ATOM 517 C ASN A 36 3.923 -11.246 -6.521 1.00 0.00 C ATOM 518 O ASN A 36 5.055 -10.991 -6.930 1.00 0.00 O ATOM 519 CB ASN A 36 3.303 -13.620 -6.850 1.00 0.00 C ATOM 520 CG ASN A 36 3.045 -14.981 -6.199 1.00 0.00 C ATOM 521 OD1 ASN A 36 3.955 -15.734 -5.894 1.00 0.00 O ATOM 522 ND2 ASN A 36 1.758 -15.252 -6.005 1.00 0.00 N ATOM 0 H ASN A 36 1.606 -12.472 -5.293 1.00 0.00 H new ATOM 0 HA ASN A 36 4.504 -12.890 -5.220 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.423 -13.310 -7.414 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.125 -13.703 -7.561 1.00 0.00 H new ATOM 0 HD21 ASN A 36 1.482 -16.136 -5.577 1.00 0.00 H new ATOM 0 HD22 ASN A 36 1.047 -14.576 -6.284 1.00 0.00 H new ATOM 529 N ASP A 37 2.877 -10.445 -6.658 1.00 0.00 N ATOM 530 CA ASP A 37 3.001 -9.161 -7.327 1.00 0.00 C ATOM 531 C ASP A 37 3.951 -8.265 -6.530 1.00 0.00 C ATOM 532 O ASP A 37 4.083 -8.418 -5.317 1.00 0.00 O ATOM 533 CB ASP A 37 1.647 -8.453 -7.415 1.00 0.00 C ATOM 534 CG ASP A 37 0.728 -8.952 -8.532 1.00 0.00 C ATOM 535 OD1 ASP A 37 0.593 -10.189 -8.646 1.00 0.00 O ATOM 536 OD2 ASP A 37 0.182 -8.084 -9.248 1.00 0.00 O ATOM 0 H ASP A 37 1.940 -10.660 -6.317 1.00 0.00 H new ATOM 0 HA ASP A 37 3.381 -9.340 -8.333 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.131 -8.568 -6.462 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.820 -7.386 -7.557 1.00 0.00 H new ATOM 541 N SER A 38 4.589 -7.350 -7.244 1.00 0.00 N ATOM 542 CA SER A 38 5.524 -6.430 -6.619 1.00 0.00 C ATOM 543 C SER A 38 4.927 -5.021 -6.584 1.00 0.00 C ATOM 544 O SER A 38 3.913 -4.757 -7.228 1.00 0.00 O ATOM 545 CB SER A 38 6.865 -6.420 -7.356 1.00 0.00 C ATOM 546 OG SER A 38 6.718 -6.055 -8.726 1.00 0.00 O ATOM 0 H SER A 38 4.477 -7.226 -8.250 1.00 0.00 H new ATOM 0 HA SER A 38 5.704 -6.767 -5.598 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.543 -5.722 -6.865 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.322 -7.407 -7.291 1.00 0.00 H new ATOM 0 HG SER A 38 7.596 -6.058 -9.161 1.00 0.00 H new ATOM 552 N ALA A 39 5.583 -4.154 -5.827 1.00 0.00 N ATOM 553 CA ALA A 39 5.130 -2.779 -5.700 1.00 0.00 C ATOM 554 C ALA A 39 4.811 -2.222 -7.089 1.00 0.00 C ATOM 555 O ALA A 39 3.791 -1.560 -7.276 1.00 0.00 O ATOM 556 CB ALA A 39 6.194 -1.956 -4.972 1.00 0.00 C ATOM 0 H ALA A 39 6.425 -4.377 -5.295 1.00 0.00 H new ATOM 0 HA ALA A 39 4.217 -2.729 -5.107 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.854 -0.925 -4.877 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.363 -2.375 -3.980 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.124 -1.981 -5.539 1.00 0.00 H new ATOM 562 N SER A 40 5.702 -2.510 -8.026 1.00 0.00 N ATOM 563 CA SER A 40 5.528 -2.045 -9.392 1.00 0.00 C ATOM 564 C SER A 40 4.128 -2.406 -9.893 1.00 0.00 C ATOM 565 O SER A 40 3.315 -1.523 -10.165 1.00 0.00 O ATOM 566 CB SER A 40 6.592 -2.641 -10.316 1.00 0.00 C ATOM 567 OG SER A 40 7.503 -1.653 -10.787 1.00 0.00 O ATOM 0 H SER A 40 6.546 -3.059 -7.867 1.00 0.00 H new ATOM 0 HA SER A 40 5.642 -0.961 -9.402 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.142 -3.417 -9.783 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.107 -3.121 -11.166 1.00 0.00 H new ATOM 0 HG SER A 40 8.168 -2.073 -11.372 1.00 0.00 H new ATOM 573 N ASP A 41 3.888 -3.705 -9.999 1.00 0.00 N ATOM 574 CA ASP A 41 2.600 -4.193 -10.462 1.00 0.00 C ATOM 575 C ASP A 41 1.486 -3.347 -9.843 1.00 0.00 C ATOM 576 O ASP A 41 0.580 -2.899 -10.544 1.00 0.00 O ATOM 577 CB ASP A 41 2.379 -5.647 -10.042 1.00 0.00 C ATOM 578 CG ASP A 41 3.033 -6.690 -10.950 1.00 0.00 C ATOM 579 OD1 ASP A 41 3.422 -6.301 -12.072 1.00 0.00 O ATOM 580 OD2 ASP A 41 3.131 -7.853 -10.501 1.00 0.00 O ATOM 0 H ASP A 41 4.564 -4.434 -9.772 1.00 0.00 H new ATOM 0 HA ASP A 41 2.585 -4.126 -11.550 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.761 -5.779 -9.029 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.307 -5.840 -10.006 1.00 0.00 H new ATOM 585 N ILE A 42 1.591 -3.153 -8.537 1.00 0.00 N ATOM 586 CA ILE A 42 0.603 -2.368 -7.815 1.00 0.00 C ATOM 587 C ILE A 42 0.522 -0.969 -8.430 1.00 0.00 C ATOM 588 O ILE A 42 -0.423 -0.660 -9.153 1.00 0.00 O ATOM 589 CB ILE A 42 0.912 -2.365 -6.317 1.00 0.00 C ATOM 590 CG1 ILE A 42 0.901 -3.786 -5.751 1.00 0.00 C ATOM 591 CG2 ILE A 42 -0.045 -1.440 -5.562 1.00 0.00 C ATOM 592 CD1 ILE A 42 1.213 -3.783 -4.253 1.00 0.00 C ATOM 0 H ILE A 42 2.345 -3.526 -7.960 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.386 -2.817 -7.912 1.00 0.00 H new ATOM 0 HB ILE A 42 1.919 -1.971 -6.177 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.074 -4.242 -5.922 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.635 -4.397 -6.278 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.196 -1.456 -4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.056 -0.423 -5.942 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.070 -1.781 -5.707 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.199 -4.806 -3.876 1.00 0.00 H new ATOM 0 HD12 ILE A 42 2.199 -3.349 -4.088 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.464 -3.192 -3.726 1.00 0.00 H new ATOM 604 N ALA A 43 1.525 -0.162 -8.118 1.00 0.00 N ATOM 605 CA ALA A 43 1.578 1.197 -8.631 1.00 0.00 C ATOM 606 C ALA A 43 1.137 1.202 -10.096 1.00 0.00 C ATOM 607 O ALA A 43 0.148 1.843 -10.447 1.00 0.00 O ATOM 608 CB ALA A 43 2.990 1.757 -8.445 1.00 0.00 C ATOM 0 H ALA A 43 2.307 -0.422 -7.517 1.00 0.00 H new ATOM 0 HA ALA A 43 0.895 1.843 -8.079 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.031 2.776 -8.829 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.244 1.759 -7.385 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.702 1.136 -8.988 1.00 0.00 H new ATOM 614 N LYS A 44 1.892 0.481 -10.911 1.00 0.00 N ATOM 615 CA LYS A 44 1.591 0.395 -12.330 1.00 0.00 C ATOM 616 C LYS A 44 0.100 0.109 -12.514 1.00 0.00 C ATOM 617 O LYS A 44 -0.614 0.893 -13.136 1.00 0.00 O ATOM 618 CB LYS A 44 2.503 -0.629 -13.010 1.00 0.00 C ATOM 619 CG LYS A 44 2.944 -0.139 -14.390 1.00 0.00 C ATOM 620 CD LYS A 44 4.450 0.127 -14.422 1.00 0.00 C ATOM 621 CE LYS A 44 5.011 -0.059 -15.833 1.00 0.00 C ATOM 622 NZ LYS A 44 5.497 -1.445 -16.019 1.00 0.00 N ATOM 0 H LYS A 44 2.712 -0.049 -10.616 1.00 0.00 H new ATOM 0 HA LYS A 44 1.796 1.346 -12.822 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.379 -0.811 -12.388 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.979 -1.580 -13.108 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.687 -0.883 -15.143 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.405 0.773 -14.646 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.651 1.142 -14.078 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.957 -0.549 -13.733 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.239 0.164 -16.570 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.826 0.644 -16.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.874 -1.554 -16.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.248 -1.645 -15.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.710 -2.111 -15.878 1.00 0.00 H new ATOM 636 N HIS A 45 -0.327 -1.017 -11.961 1.00 0.00 N ATOM 637 CA HIS A 45 -1.720 -1.417 -12.057 1.00 0.00 C ATOM 638 C HIS A 45 -2.619 -0.192 -11.879 1.00 0.00 C ATOM 639 O HIS A 45 -3.373 0.166 -12.783 1.00 0.00 O ATOM 640 CB HIS A 45 -2.035 -2.533 -11.058 1.00 0.00 C ATOM 641 CG HIS A 45 -3.494 -2.920 -11.010 1.00 0.00 C ATOM 642 ND1 HIS A 45 -3.942 -4.194 -11.312 1.00 0.00 N ATOM 643 CD2 HIS A 45 -4.600 -2.188 -10.691 1.00 0.00 C ATOM 644 CE1 HIS A 45 -5.260 -4.217 -11.179 1.00 0.00 C ATOM 645 NE2 HIS A 45 -5.666 -2.973 -10.794 1.00 0.00 N ATOM 0 H HIS A 45 0.268 -1.665 -11.445 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.916 -1.828 -13.047 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.444 -3.413 -11.314 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.721 -2.216 -10.064 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -4.607 -1.147 -10.404 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -5.900 -5.071 -11.346 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -6.630 -2.692 -10.615 1.00 0.00 H new ATOM 997 N LEU A 67 4.845 4.055 -3.248 1.00 0.00 N ATOM 998 CA LEU A 67 3.763 3.516 -2.442 1.00 0.00 C ATOM 999 C LEU A 67 4.109 3.674 -0.960 1.00 0.00 C ATOM 1000 O LEU A 67 5.188 3.275 -0.525 1.00 0.00 O ATOM 1001 CB LEU A 67 3.458 2.073 -2.852 1.00 0.00 C ATOM 1002 CG LEU A 67 3.348 1.061 -1.709 1.00 0.00 C ATOM 1003 CD1 LEU A 67 2.087 1.306 -0.879 1.00 0.00 C ATOM 1004 CD2 LEU A 67 3.416 -0.373 -2.239 1.00 0.00 C ATOM 0 HA LEU A 67 2.843 4.074 -2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.522 2.065 -3.410 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.239 1.737 -3.535 1.00 0.00 H new ATOM 0 HG LEU A 67 4.202 1.200 -1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 67 2.033 0.573 -0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.120 2.310 -0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.208 1.210 -1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.336 -1.073 -1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.595 -0.543 -2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.365 -0.527 -2.752 1.00 0.00 H new ATOM 1016 N ILE A 68 3.173 4.257 -0.226 1.00 0.00 N ATOM 1017 CA ILE A 68 3.365 4.473 1.198 1.00 0.00 C ATOM 1018 C ILE A 68 2.547 3.445 1.981 1.00 0.00 C ATOM 1019 O ILE A 68 1.411 3.144 1.618 1.00 0.00 O ATOM 1020 CB ILE A 68 3.046 5.923 1.568 1.00 0.00 C ATOM 1021 CG1 ILE A 68 4.050 6.886 0.929 1.00 0.00 C ATOM 1022 CG2 ILE A 68 2.970 6.098 3.086 1.00 0.00 C ATOM 1023 CD1 ILE A 68 3.535 7.404 -0.414 1.00 0.00 C ATOM 0 H ILE A 68 2.279 4.587 -0.591 1.00 0.00 H new ATOM 0 HA ILE A 68 4.410 4.322 1.468 1.00 0.00 H new ATOM 0 HB ILE A 68 2.063 6.169 1.166 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.232 7.725 1.601 1.00 0.00 H new ATOM 0 HG13 ILE A 68 5.004 6.379 0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.742 7.138 3.321 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.187 5.455 3.488 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.927 5.826 3.532 1.00 0.00 H new ATOM 0 HD11 ILE A 68 4.267 8.086 -0.846 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.377 6.565 -1.091 1.00 0.00 H new ATOM 0 HD13 ILE A 68 2.593 7.931 -0.264 1.00 0.00 H new ATOM 1035 N TYR A 69 3.156 2.933 3.040 1.00 0.00 N ATOM 1036 CA TYR A 69 2.498 1.945 3.877 1.00 0.00 C ATOM 1037 C TYR A 69 2.731 2.240 5.360 1.00 0.00 C ATOM 1038 O TYR A 69 3.867 2.213 5.831 1.00 0.00 O ATOM 1039 CB TYR A 69 3.142 0.601 3.529 1.00 0.00 C ATOM 1040 CG TYR A 69 2.644 -0.567 4.382 1.00 0.00 C ATOM 1041 CD1 TYR A 69 1.293 -0.723 4.617 1.00 0.00 C ATOM 1042 CD2 TYR A 69 3.546 -1.465 4.916 1.00 0.00 C ATOM 1043 CE1 TYR A 69 0.824 -1.823 5.420 1.00 0.00 C ATOM 1044 CE2 TYR A 69 3.077 -2.565 5.719 1.00 0.00 C ATOM 1045 CZ TYR A 69 1.739 -2.689 5.931 1.00 0.00 C ATOM 1046 OH TYR A 69 1.297 -3.728 6.689 1.00 0.00 O ATOM 0 H TYR A 69 4.099 3.184 3.338 1.00 0.00 H new ATOM 0 HA TYR A 69 1.422 1.950 3.703 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.950 0.379 2.479 1.00 0.00 H new ATOM 0 HB3 TYR A 69 4.222 0.687 3.644 1.00 0.00 H new ATOM 0 HD1 TYR A 69 0.587 -0.020 4.199 1.00 0.00 H new ATOM 0 HD2 TYR A 69 4.603 -1.343 4.732 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -0.230 -1.957 5.612 1.00 0.00 H new ATOM 0 HE2 TYR A 69 3.772 -3.275 6.143 1.00 0.00 H new ATOM 0 HH TYR A 69 2.061 -4.265 6.986 1.00 0.00 H new ATOM 1056 N GLN A 70 1.637 2.514 6.055 1.00 0.00 N ATOM 1057 CA GLN A 70 1.707 2.813 7.475 1.00 0.00 C ATOM 1058 C GLN A 70 2.584 4.044 7.715 1.00 0.00 C ATOM 1059 O GLN A 70 3.196 4.178 8.774 1.00 0.00 O ATOM 1060 CB GLN A 70 2.226 1.609 8.265 1.00 0.00 C ATOM 1061 CG GLN A 70 1.075 0.694 8.687 1.00 0.00 C ATOM 1062 CD GLN A 70 1.029 0.536 10.208 1.00 0.00 C ATOM 1063 OE1 GLN A 70 1.053 1.498 10.958 1.00 0.00 O ATOM 1064 NE2 GLN A 70 0.963 -0.727 10.619 1.00 0.00 N ATOM 0 H GLN A 70 0.696 2.535 5.661 1.00 0.00 H new ATOM 0 HA GLN A 70 0.700 3.032 7.830 1.00 0.00 H new ATOM 0 HB2 GLN A 70 2.936 1.049 7.657 1.00 0.00 H new ATOM 0 HB3 GLN A 70 2.764 1.953 9.148 1.00 0.00 H new ATOM 0 HG2 GLN A 70 0.130 1.105 8.332 1.00 0.00 H new ATOM 0 HG3 GLN A 70 1.193 -0.284 8.220 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.946 -1.485 9.937 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.929 -0.938 11.616 1.00 0.00 H new ATOM 1073 N GLY A 71 2.615 4.912 6.715 1.00 0.00 N ATOM 1074 CA GLY A 71 3.406 6.128 6.804 1.00 0.00 C ATOM 1075 C GLY A 71 4.749 5.962 6.088 1.00 0.00 C ATOM 1076 O GLY A 71 5.263 6.911 5.498 1.00 0.00 O ATOM 0 H GLY A 71 2.105 4.798 5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.854 6.958 6.362 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.576 6.380 7.851 1.00 0.00 H new ATOM 1080 N ARG A 72 5.278 4.750 6.164 1.00 0.00 N ATOM 1081 CA ARG A 72 6.550 4.448 5.531 1.00 0.00 C ATOM 1082 C ARG A 72 6.352 4.197 4.035 1.00 0.00 C ATOM 1083 O ARG A 72 5.240 4.316 3.523 1.00 0.00 O ATOM 1084 CB ARG A 72 7.202 3.217 6.165 1.00 0.00 C ATOM 1085 CG ARG A 72 7.977 3.598 7.429 1.00 0.00 C ATOM 1086 CD ARG A 72 8.888 2.454 7.878 1.00 0.00 C ATOM 1087 NE ARG A 72 10.291 2.750 7.510 1.00 0.00 N ATOM 1088 CZ ARG A 72 11.238 1.817 7.348 1.00 0.00 C ATOM 1089 NH1 ARG A 72 10.940 0.522 7.521 1.00 0.00 N ATOM 1090 NH2 ARG A 72 12.484 2.178 7.013 1.00 0.00 N ATOM 0 H ARG A 72 4.849 3.965 6.654 1.00 0.00 H new ATOM 0 HA ARG A 72 7.205 5.308 5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 72 6.436 2.481 6.411 1.00 0.00 H new ATOM 0 HB3 ARG A 72 7.876 2.748 5.448 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.574 4.490 7.239 1.00 0.00 H new ATOM 0 HG3 ARG A 72 7.278 3.846 8.228 1.00 0.00 H new ATOM 0 HD2 ARG A 72 8.808 2.316 8.956 1.00 0.00 H new ATOM 0 HD3 ARG A 72 8.570 1.521 7.413 1.00 0.00 H new ATOM 0 HE ARG A 72 10.553 3.726 7.371 1.00 0.00 H new ATOM 0 HH11 ARG A 72 9.992 0.247 7.776 1.00 0.00 H new ATOM 0 HH12 ARG A 72 11.662 -0.188 7.397 1.00 0.00 H new ATOM 0 HH21 ARG A 72 12.711 3.164 6.881 1.00 0.00 H new ATOM 0 HH22 ARG A 72 13.205 1.467 6.890 1.00 0.00 H new ATOM 1104 N PHE A 73 7.449 3.854 3.375 1.00 0.00 N ATOM 1105 CA PHE A 73 7.410 3.585 1.947 1.00 0.00 C ATOM 1106 C PHE A 73 7.910 2.172 1.641 1.00 0.00 C ATOM 1107 O PHE A 73 8.820 1.675 2.303 1.00 0.00 O ATOM 1108 CB PHE A 73 8.339 4.598 1.276 1.00 0.00 C ATOM 1109 CG PHE A 73 7.899 6.054 1.446 1.00 0.00 C ATOM 1110 CD1 PHE A 73 8.090 6.688 2.634 1.00 0.00 C ATOM 1111 CD2 PHE A 73 7.317 6.714 0.409 1.00 0.00 C ATOM 1112 CE1 PHE A 73 7.682 8.039 2.792 1.00 0.00 C ATOM 1113 CE2 PHE A 73 6.909 8.065 0.567 1.00 0.00 C ATOM 1114 CZ PHE A 73 7.100 8.699 1.755 1.00 0.00 C ATOM 0 H PHE A 73 8.370 3.756 3.803 1.00 0.00 H new ATOM 0 HA PHE A 73 6.386 3.666 1.581 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.342 4.482 1.686 1.00 0.00 H new ATOM 0 HB3 PHE A 73 8.401 4.370 0.212 1.00 0.00 H new ATOM 0 HD1 PHE A 73 8.552 6.164 3.457 1.00 0.00 H new ATOM 0 HD2 PHE A 73 7.165 6.211 -0.534 1.00 0.00 H new ATOM 0 HE1 PHE A 73 7.834 8.542 3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 73 6.447 8.589 -0.256 1.00 0.00 H new ATOM 0 HZ PHE A 73 6.790 9.726 1.875 1.00 0.00 H new ATOM 1124 N LEU A 74 7.292 1.564 0.639 1.00 0.00 N ATOM 1125 CA LEU A 74 7.663 0.218 0.237 1.00 0.00 C ATOM 1126 C LEU A 74 8.527 0.286 -1.023 1.00 0.00 C ATOM 1127 O LEU A 74 8.367 1.190 -1.842 1.00 0.00 O ATOM 1128 CB LEU A 74 6.418 -0.657 0.082 1.00 0.00 C ATOM 1129 CG LEU A 74 5.632 -0.940 1.365 1.00 0.00 C ATOM 1130 CD1 LEU A 74 4.360 -1.734 1.065 1.00 0.00 C ATOM 1131 CD2 LEU A 74 6.512 -1.637 2.404 1.00 0.00 C ATOM 0 H LEU A 74 6.537 1.979 0.094 1.00 0.00 H new ATOM 0 HA LEU A 74 8.265 -0.258 1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.748 -0.178 -0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 74 6.720 -1.610 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 74 5.322 0.013 1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.821 -1.921 1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.726 -1.163 0.386 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.625 -2.684 0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.930 -1.827 3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.873 -2.583 2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.361 -0.999 2.648 1.00 0.00 H new ATOM 1143 N HIS A 75 9.425 -0.682 -1.140 1.00 0.00 N ATOM 1144 CA HIS A 75 10.315 -0.743 -2.287 1.00 0.00 C ATOM 1145 C HIS A 75 9.527 -1.173 -3.525 1.00 0.00 C ATOM 1146 O HIS A 75 8.437 -1.731 -3.409 1.00 0.00 O ATOM 1147 CB HIS A 75 11.510 -1.653 -1.999 1.00 0.00 C ATOM 1148 CG HIS A 75 12.836 -1.086 -2.447 1.00 0.00 C ATOM 1149 ND1 HIS A 75 13.457 -1.471 -3.622 1.00 0.00 N ATOM 1150 CD2 HIS A 75 13.651 -0.159 -1.866 1.00 0.00 C ATOM 1151 CE1 HIS A 75 14.594 -0.800 -3.733 1.00 0.00 C ATOM 1152 NE2 HIS A 75 14.713 0.012 -2.644 1.00 0.00 N ATOM 0 H HIS A 75 9.555 -1.430 -0.459 1.00 0.00 H new ATOM 0 HA HIS A 75 10.726 0.247 -2.486 1.00 0.00 H new ATOM 0 HB2 HIS A 75 11.554 -1.850 -0.928 1.00 0.00 H new ATOM 0 HB3 HIS A 75 11.351 -2.612 -2.493 1.00 0.00 H new ATOM 0 HD2 HIS A 75 13.464 0.349 -0.932 1.00 0.00 H new ATOM 0 HE1 HIS A 75 15.303 -0.882 -4.544 1.00 0.00 H new ATOM 0 HE2 HIS A 75 15.490 0.646 -2.458 1.00 0.00 H new ATOM 1160 N GLY A 76 10.109 -0.896 -4.683 1.00 0.00 N ATOM 1161 CA GLY A 76 9.475 -1.248 -5.942 1.00 0.00 C ATOM 1162 C GLY A 76 9.571 -2.752 -6.204 1.00 0.00 C ATOM 1163 O GLY A 76 8.709 -3.327 -6.866 1.00 0.00 O ATOM 0 H GLY A 76 11.013 -0.432 -4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 76 8.428 -0.945 -5.923 1.00 0.00 H new ATOM 0 HA3 GLY A 76 9.950 -0.702 -6.757 1.00 0.00 H new ATOM 1167 N ASN A 77 10.629 -3.346 -5.671 1.00 0.00 N ATOM 1168 CA ASN A 77 10.849 -4.773 -5.838 1.00 0.00 C ATOM 1169 C ASN A 77 10.024 -5.537 -4.802 1.00 0.00 C ATOM 1170 O ASN A 77 9.589 -6.660 -5.054 1.00 0.00 O ATOM 1171 CB ASN A 77 12.321 -5.131 -5.628 1.00 0.00 C ATOM 1172 CG ASN A 77 12.888 -5.862 -6.846 1.00 0.00 C ATOM 1173 OD1 ASN A 77 12.869 -7.078 -6.937 1.00 0.00 O ATOM 1174 ND2 ASN A 77 13.391 -5.055 -7.776 1.00 0.00 N ATOM 0 H ASN A 77 11.343 -2.865 -5.123 1.00 0.00 H new ATOM 0 HA ASN A 77 10.553 -5.043 -6.852 1.00 0.00 H new ATOM 0 HB2 ASN A 77 12.897 -4.224 -5.444 1.00 0.00 H new ATOM 0 HB3 ASN A 77 12.423 -5.759 -4.743 1.00 0.00 H new ATOM 0 HD21 ASN A 77 13.792 -5.447 -8.628 1.00 0.00 H new ATOM 0 HD22 ASN A 77 13.375 -4.045 -7.637 1.00 0.00 H new ATOM 1181 N VAL A 78 9.831 -4.898 -3.657 1.00 0.00 N ATOM 1182 CA VAL A 78 9.066 -5.504 -2.581 1.00 0.00 C ATOM 1183 C VAL A 78 7.796 -6.135 -3.157 1.00 0.00 C ATOM 1184 O VAL A 78 7.248 -5.646 -4.143 1.00 0.00 O ATOM 1185 CB VAL A 78 8.777 -4.466 -1.495 1.00 0.00 C ATOM 1186 CG1 VAL A 78 7.586 -4.890 -0.633 1.00 0.00 C ATOM 1187 CG2 VAL A 78 10.016 -4.216 -0.633 1.00 0.00 C ATOM 0 H VAL A 78 10.192 -3.966 -3.451 1.00 0.00 H new ATOM 0 HA VAL A 78 9.639 -6.300 -2.107 1.00 0.00 H new ATOM 0 HB VAL A 78 8.516 -3.529 -1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 78 7.402 -4.134 0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 78 6.701 -4.994 -1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 78 7.805 -5.844 -0.154 1.00 0.00 H new ATOM 0 HG21 VAL A 78 9.784 -3.474 0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 78 10.320 -5.147 -0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 78 10.828 -3.848 -1.261 1.00 0.00 H new ATOM 1197 N THR A 79 7.366 -7.212 -2.516 1.00 0.00 N ATOM 1198 CA THR A 79 6.172 -7.915 -2.953 1.00 0.00 C ATOM 1199 C THR A 79 5.311 -8.303 -1.749 1.00 0.00 C ATOM 1200 O THR A 79 5.832 -8.739 -0.723 1.00 0.00 O ATOM 1201 CB THR A 79 6.610 -9.114 -3.797 1.00 0.00 C ATOM 1202 OG1 THR A 79 7.505 -9.827 -2.948 1.00 0.00 O ATOM 1203 CG2 THR A 79 7.475 -8.704 -4.991 1.00 0.00 C ATOM 0 H THR A 79 7.823 -7.615 -1.698 1.00 0.00 H new ATOM 0 HA THR A 79 5.542 -7.276 -3.572 1.00 0.00 H new ATOM 0 HB THR A 79 5.730 -9.649 -4.153 1.00 0.00 H new ATOM 0 HG1 THR A 79 7.836 -10.622 -3.416 1.00 0.00 H new ATOM 0 HG21 THR A 79 7.759 -9.592 -5.557 1.00 0.00 H new ATOM 0 HG22 THR A 79 6.911 -8.029 -5.634 1.00 0.00 H new ATOM 0 HG23 THR A 79 8.373 -8.199 -4.634 1.00 0.00 H new ATOM 1211 N LEU A 80 4.008 -8.129 -1.913 1.00 0.00 N ATOM 1212 CA LEU A 80 3.070 -8.455 -0.852 1.00 0.00 C ATOM 1213 C LEU A 80 3.511 -9.750 -0.167 1.00 0.00 C ATOM 1214 O LEU A 80 3.334 -9.910 1.039 1.00 0.00 O ATOM 1215 CB LEU A 80 1.641 -8.502 -1.396 1.00 0.00 C ATOM 1216 CG LEU A 80 0.964 -7.149 -1.622 1.00 0.00 C ATOM 1217 CD1 LEU A 80 -0.349 -7.314 -2.390 1.00 0.00 C ATOM 1218 CD2 LEU A 80 0.765 -6.408 -0.299 1.00 0.00 C ATOM 0 H LEU A 80 3.579 -7.766 -2.765 1.00 0.00 H new ATOM 0 HA LEU A 80 3.071 -7.675 -0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 80 1.651 -9.043 -2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 80 1.029 -9.081 -0.704 1.00 0.00 H new ATOM 0 HG LEU A 80 1.622 -6.536 -2.238 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.810 -6.337 -2.537 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.149 -7.770 -3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.025 -7.952 -1.821 1.00 0.00 H new ATOM 0 HD21 LEU A 80 0.282 -5.449 -0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 80 0.138 -7.006 0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 80 1.733 -6.240 0.173 1.00 0.00 H new ATOM 1230 N GLY A 81 4.076 -10.642 -0.968 1.00 0.00 N ATOM 1231 CA GLY A 81 4.543 -11.918 -0.454 1.00 0.00 C ATOM 1232 C GLY A 81 5.588 -11.718 0.646 1.00 0.00 C ATOM 1233 O GLY A 81 5.477 -12.297 1.725 1.00 0.00 O ATOM 0 H GLY A 81 4.221 -10.506 -1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.700 -12.486 -0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.972 -12.506 -1.265 1.00 0.00 H new ATOM 1237 N ALA A 82 6.578 -10.895 0.334 1.00 0.00 N ATOM 1238 CA ALA A 82 7.642 -10.610 1.282 1.00 0.00 C ATOM 1239 C ALA A 82 7.059 -9.870 2.488 1.00 0.00 C ATOM 1240 O ALA A 82 7.665 -9.845 3.558 1.00 0.00 O ATOM 1241 CB ALA A 82 8.747 -9.813 0.587 1.00 0.00 C ATOM 0 H ALA A 82 6.666 -10.416 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 82 8.089 -11.535 1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 82 9.544 -9.600 1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 82 9.148 -10.394 -0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 82 8.337 -8.876 0.210 1.00 0.00 H new ATOM 1247 N LEU A 83 5.890 -9.285 2.274 1.00 0.00 N ATOM 1248 CA LEU A 83 5.219 -8.546 3.330 1.00 0.00 C ATOM 1249 C LEU A 83 4.315 -9.496 4.117 1.00 0.00 C ATOM 1250 O LEU A 83 3.661 -9.087 5.075 1.00 0.00 O ATOM 1251 CB LEU A 83 4.483 -7.335 2.752 1.00 0.00 C ATOM 1252 CG LEU A 83 5.345 -6.329 1.986 1.00 0.00 C ATOM 1253 CD1 LEU A 83 4.493 -5.187 1.431 1.00 0.00 C ATOM 1254 CD2 LEU A 83 6.494 -5.816 2.857 1.00 0.00 C ATOM 0 H LEU A 83 5.390 -9.308 1.385 1.00 0.00 H new ATOM 0 HA LEU A 83 5.947 -8.142 4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 83 3.700 -7.695 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 83 3.988 -6.811 3.570 1.00 0.00 H new ATOM 0 HG LEU A 83 5.791 -6.841 1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 83 5.130 -4.487 0.891 1.00 0.00 H new ATOM 0 HD12 LEU A 83 3.741 -5.590 0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 83 3.999 -4.669 2.253 1.00 0.00 H new ATOM 0 HD21 LEU A 83 7.091 -5.103 2.289 1.00 0.00 H new ATOM 0 HD22 LEU A 83 6.089 -5.326 3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 83 7.122 -6.653 3.161 1.00 0.00 H new ATOM 1266 N LYS A 84 4.306 -10.748 3.682 1.00 0.00 N ATOM 1267 CA LYS A 84 3.492 -11.761 4.334 1.00 0.00 C ATOM 1268 C LYS A 84 2.233 -11.106 4.907 1.00 0.00 C ATOM 1269 O LYS A 84 1.827 -11.408 6.028 1.00 0.00 O ATOM 1270 CB LYS A 84 4.316 -12.522 5.374 1.00 0.00 C ATOM 1271 CG LYS A 84 5.083 -11.557 6.281 1.00 0.00 C ATOM 1272 CD LYS A 84 4.172 -10.989 7.371 1.00 0.00 C ATOM 1273 CE LYS A 84 4.992 -10.464 8.552 1.00 0.00 C ATOM 1274 NZ LYS A 84 4.105 -10.103 9.679 1.00 0.00 N ATOM 0 H LYS A 84 4.849 -11.084 2.887 1.00 0.00 H new ATOM 0 HA LYS A 84 3.163 -12.508 3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 84 3.658 -13.148 5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 84 5.017 -13.188 4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.925 -12.075 6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 84 5.495 -10.742 5.686 1.00 0.00 H new ATOM 0 HD2 LYS A 84 3.564 -10.183 6.959 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.485 -11.762 7.715 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.706 -11.223 8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.570 -9.593 8.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 4.678 -9.749 10.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 3.440 -9.364 9.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 3.573 -10.943 9.985 1.00 0.00 H new ATOM 1288 N LEU A 85 1.650 -10.222 4.110 1.00 0.00 N ATOM 1289 CA LEU A 85 0.445 -9.523 4.524 1.00 0.00 C ATOM 1290 C LEU A 85 -0.707 -10.523 4.634 1.00 0.00 C ATOM 1291 O LEU A 85 -0.722 -11.537 3.939 1.00 0.00 O ATOM 1292 CB LEU A 85 0.156 -8.352 3.582 1.00 0.00 C ATOM 1293 CG LEU A 85 0.199 -6.958 4.212 1.00 0.00 C ATOM 1294 CD1 LEU A 85 1.340 -6.850 5.226 1.00 0.00 C ATOM 1295 CD2 LEU A 85 0.283 -5.873 3.137 1.00 0.00 C ATOM 0 H LEU A 85 1.989 -9.974 3.181 1.00 0.00 H new ATOM 0 HA LEU A 85 0.580 -9.082 5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.877 -8.382 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -0.830 -8.500 3.142 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.732 -6.800 4.757 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.348 -5.850 5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.195 -7.586 6.016 1.00 0.00 H new ATOM 0 HD13 LEU A 85 2.290 -7.037 4.726 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.312 -4.892 3.612 1.00 0.00 H new ATOM 0 HD22 LEU A 85 1.187 -6.017 2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.590 -5.936 2.488 1.00 0.00 H new ATOM 1307 N PRO A 86 -1.670 -10.193 5.536 1.00 0.00 N ATOM 1308 CA PRO A 86 -2.824 -11.050 5.746 1.00 0.00 C ATOM 1309 C PRO A 86 -3.817 -10.927 4.589 1.00 0.00 C ATOM 1310 O PRO A 86 -4.180 -9.820 4.193 1.00 0.00 O ATOM 1311 CB PRO A 86 -3.406 -10.607 7.078 1.00 0.00 C ATOM 1312 CG PRO A 86 -2.840 -9.221 7.340 1.00 0.00 C ATOM 1313 CD PRO A 86 -1.686 -8.999 6.377 1.00 0.00 C ATOM 0 HA PRO A 86 -2.563 -12.108 5.773 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -4.495 -10.583 7.040 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -3.130 -11.298 7.874 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -3.608 -8.461 7.196 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -2.498 -9.137 8.372 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -1.834 -8.098 5.782 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -0.743 -8.877 6.910 1.00 0.00 H new ATOM 1321 N PHE A 87 -4.229 -12.078 4.078 1.00 0.00 N ATOM 1322 CA PHE A 87 -5.173 -12.112 2.974 1.00 0.00 C ATOM 1323 C PHE A 87 -6.582 -11.747 3.446 1.00 0.00 C ATOM 1324 O PHE A 87 -6.819 -11.591 4.643 1.00 0.00 O ATOM 1325 CB PHE A 87 -5.183 -13.545 2.439 1.00 0.00 C ATOM 1326 CG PHE A 87 -3.840 -14.007 1.871 1.00 0.00 C ATOM 1327 CD1 PHE A 87 -3.023 -13.116 1.248 1.00 0.00 C ATOM 1328 CD2 PHE A 87 -3.462 -15.308 1.988 1.00 0.00 C ATOM 1329 CE1 PHE A 87 -1.776 -13.544 0.720 1.00 0.00 C ATOM 1330 CE2 PHE A 87 -2.215 -15.736 1.461 1.00 0.00 C ATOM 1331 CZ PHE A 87 -1.398 -14.845 0.838 1.00 0.00 C ATOM 0 H PHE A 87 -3.926 -12.994 4.408 1.00 0.00 H new ATOM 0 HA PHE A 87 -4.877 -11.394 2.209 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -5.477 -14.220 3.243 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -5.942 -13.626 1.661 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -3.323 -12.083 1.155 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -4.111 -16.016 2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -1.128 -12.836 0.225 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -1.915 -16.769 1.555 1.00 0.00 H new ATOM 0 HZ PHE A 87 -0.449 -15.170 0.437 1.00 0.00 H new ATOM 1341 N GLY A 88 -7.481 -11.621 2.481 1.00 0.00 N ATOM 1342 CA GLY A 88 -8.860 -11.277 2.782 1.00 0.00 C ATOM 1343 C GLY A 88 -8.930 -10.141 3.805 1.00 0.00 C ATOM 1344 O GLY A 88 -9.771 -10.160 4.702 1.00 0.00 O ATOM 0 H GLY A 88 -7.281 -11.751 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -9.373 -10.980 1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -9.381 -12.153 3.169 1.00 0.00 H new ATOM 1348 N LYS A 89 -8.036 -9.178 3.634 1.00 0.00 N ATOM 1349 CA LYS A 89 -7.987 -8.036 4.531 1.00 0.00 C ATOM 1350 C LYS A 89 -7.887 -6.750 3.707 1.00 0.00 C ATOM 1351 O LYS A 89 -7.818 -6.799 2.480 1.00 0.00 O ATOM 1352 CB LYS A 89 -6.857 -8.203 5.549 1.00 0.00 C ATOM 1353 CG LYS A 89 -7.301 -9.082 6.721 1.00 0.00 C ATOM 1354 CD LYS A 89 -7.329 -8.283 8.025 1.00 0.00 C ATOM 1355 CE LYS A 89 -7.698 -9.180 9.209 1.00 0.00 C ATOM 1356 NZ LYS A 89 -7.699 -8.401 10.468 1.00 0.00 N ATOM 0 H LYS A 89 -7.340 -9.165 2.888 1.00 0.00 H new ATOM 0 HA LYS A 89 -8.905 -7.971 5.115 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.989 -8.649 5.064 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -6.549 -7.225 5.919 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.291 -9.491 6.519 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -6.622 -9.928 6.823 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -6.354 -7.829 8.198 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.050 -7.469 7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -8.681 -9.621 9.046 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -6.988 -10.004 9.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -7.951 -9.024 11.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -6.753 -8.001 10.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -8.394 -7.630 10.399 1.00 0.00 H new ATOM 1370 N THR A 90 -7.882 -5.630 4.415 1.00 0.00 N ATOM 1371 CA THR A 90 -7.792 -4.334 3.765 1.00 0.00 C ATOM 1372 C THR A 90 -6.644 -3.517 4.361 1.00 0.00 C ATOM 1373 O THR A 90 -6.543 -3.378 5.579 1.00 0.00 O ATOM 1374 CB THR A 90 -9.154 -3.648 3.887 1.00 0.00 C ATOM 1375 OG1 THR A 90 -10.044 -4.514 3.189 1.00 0.00 O ATOM 1376 CG2 THR A 90 -9.220 -2.335 3.105 1.00 0.00 C ATOM 0 H THR A 90 -7.939 -5.594 5.433 1.00 0.00 H new ATOM 0 HA THR A 90 -7.559 -4.438 2.705 1.00 0.00 H new ATOM 0 HB THR A 90 -9.370 -3.456 4.938 1.00 0.00 H new ATOM 0 HG1 THR A 90 -10.951 -4.145 3.220 1.00 0.00 H new ATOM 0 HG21 THR A 90 -10.207 -1.889 3.225 1.00 0.00 H new ATOM 0 HG22 THR A 90 -8.463 -1.648 3.483 1.00 0.00 H new ATOM 0 HG23 THR A 90 -9.037 -2.531 2.049 1.00 0.00 H new ATOM 1384 N THR A 91 -5.807 -2.999 3.474 1.00 0.00 N ATOM 1385 CA THR A 91 -4.669 -2.199 3.897 1.00 0.00 C ATOM 1386 C THR A 91 -4.819 -0.758 3.408 1.00 0.00 C ATOM 1387 O THR A 91 -5.431 -0.511 2.370 1.00 0.00 O ATOM 1388 CB THR A 91 -3.397 -2.883 3.393 1.00 0.00 C ATOM 1389 OG1 THR A 91 -3.291 -4.055 4.196 1.00 0.00 O ATOM 1390 CG2 THR A 91 -2.133 -2.087 3.725 1.00 0.00 C ATOM 0 H THR A 91 -5.894 -3.117 2.465 1.00 0.00 H new ATOM 0 HA THR A 91 -4.612 -2.135 4.984 1.00 0.00 H new ATOM 0 HB THR A 91 -3.464 -3.024 2.314 1.00 0.00 H new ATOM 0 HG1 THR A 91 -2.493 -4.560 3.934 1.00 0.00 H new ATOM 0 HG21 THR A 91 -1.259 -2.617 3.345 1.00 0.00 H new ATOM 0 HG22 THR A 91 -2.191 -1.102 3.261 1.00 0.00 H new ATOM 0 HG23 THR A 91 -2.047 -1.974 4.806 1.00 0.00 H new ATOM 1398 N VAL A 92 -4.251 0.157 4.179 1.00 0.00 N ATOM 1399 CA VAL A 92 -4.313 1.568 3.837 1.00 0.00 C ATOM 1400 C VAL A 92 -2.938 2.033 3.353 1.00 0.00 C ATOM 1401 O VAL A 92 -1.945 1.890 4.064 1.00 0.00 O ATOM 1402 CB VAL A 92 -4.830 2.374 5.031 1.00 0.00 C ATOM 1403 CG1 VAL A 92 -4.732 3.877 4.762 1.00 0.00 C ATOM 1404 CG2 VAL A 92 -6.263 1.972 5.385 1.00 0.00 C ATOM 0 H VAL A 92 -3.745 -0.051 5.040 1.00 0.00 H new ATOM 0 HA VAL A 92 -5.017 1.732 3.021 1.00 0.00 H new ATOM 0 HB VAL A 92 -4.197 2.146 5.888 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -5.106 4.426 5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -3.691 4.147 4.582 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -5.329 4.129 3.886 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -6.606 2.560 6.237 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -6.914 2.157 4.531 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -6.291 0.913 5.640 1.00 0.00 H new ATOM 1414 N MET A 93 -2.925 2.579 2.146 1.00 0.00 N ATOM 1415 CA MET A 93 -1.689 3.065 1.558 1.00 0.00 C ATOM 1416 C MET A 93 -1.935 4.326 0.727 1.00 0.00 C ATOM 1417 O MET A 93 -2.983 4.464 0.098 1.00 0.00 O ATOM 1418 CB MET A 93 -1.084 1.977 0.668 1.00 0.00 C ATOM 1419 CG MET A 93 -0.494 0.845 1.511 1.00 0.00 C ATOM 1420 SD MET A 93 0.011 -0.503 0.455 1.00 0.00 S ATOM 1421 CE MET A 93 0.733 -1.594 1.670 1.00 0.00 C ATOM 0 H MET A 93 -3.751 2.695 1.559 1.00 0.00 H new ATOM 0 HA MET A 93 -0.999 3.313 2.364 1.00 0.00 H new ATOM 0 HB2 MET A 93 -1.850 1.579 0.003 1.00 0.00 H new ATOM 0 HB3 MET A 93 -0.307 2.409 0.037 1.00 0.00 H new ATOM 0 HG2 MET A 93 0.360 1.212 2.080 1.00 0.00 H new ATOM 0 HG3 MET A 93 -1.232 0.495 2.233 1.00 0.00 H new ATOM 0 HE1 MET A 93 0.760 -2.610 1.276 1.00 0.00 H new ATOM 0 HE2 MET A 93 1.747 -1.266 1.897 1.00 0.00 H new ATOM 0 HE3 MET A 93 0.133 -1.573 2.580 1.00 0.00 H new ATOM 1431 N HIS A 94 -0.952 5.214 0.751 1.00 0.00 N ATOM 1432 CA HIS A 94 -1.049 6.458 0.007 1.00 0.00 C ATOM 1433 C HIS A 94 -0.141 6.394 -1.222 1.00 0.00 C ATOM 1434 O HIS A 94 0.834 5.644 -1.239 1.00 0.00 O ATOM 1435 CB HIS A 94 -0.742 7.655 0.909 1.00 0.00 C ATOM 1436 CG HIS A 94 -1.896 8.074 1.789 1.00 0.00 C ATOM 1437 ND1 HIS A 94 -2.608 9.236 1.831 1.00 0.00 N flip ATOM 1438 CD2 HIS A 94 -2.433 7.251 2.763 1.00 0.00 C flip ATOM 1439 CE1 HIS A 94 -3.531 9.128 2.779 1.00 0.00 C flip ATOM 1440 NE2 HIS A 94 -3.424 7.898 3.358 1.00 0.00 N flip ATOM 0 H HIS A 94 -0.084 5.097 1.274 1.00 0.00 H new ATOM 0 HA HIS A 94 -2.071 6.595 -0.347 1.00 0.00 H new ATOM 0 HB2 HIS A 94 0.113 7.411 1.540 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -0.448 8.500 0.286 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -2.101 6.251 2.998 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -4.249 9.889 3.048 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -4.005 7.539 4.116 1.00 0.00 H new