USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 481 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 38 ASN : amide:sc= 1.09 K(o=2.1,f=-1.5) USER MOD Set 1.2: A 39 SER OG : rot -53:sc= 0.996 USER MOD Single : A 31 THR OG1 : rot 70:sc= 0.249 USER MOD Single : A 34 LYS NZ :NH3+ -172:sc=-0.00411 (180deg=-0.058) USER MOD Single : A 37 GLN : amide:sc= -0.0929 K(o=-0.093,f=-0.6) USER MOD Single : A 43 GLN : amide:sc= -0.353 X(o=-0.35,f=-0.2) USER MOD Single : A 44 SER OG : rot 60:sc= 0.602 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 164:sc= 0.815 (180deg=0.533) USER MOD Single : A 55 LYS NZ :NH3+ -137:sc= -3.14! (180deg=-5.57!) USER MOD Single : A 56 LYS NZ :NH3+ -167:sc=-0.00335 (180deg=-0.116) USER MOD Single : A 59 THR OG1 : rot -100:sc= 0.0978! USER MOD Single : A 65 MET CE :methyl -143:sc= -2.28! (180deg=-4.8!) USER MOD Single : A 68 GLN : amide:sc= -0.047 X(o=-0.047,f=-0.047) USER MOD Single : A 69 GLN :FLIP amide:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 70 SER OG : rot -160:sc= 0 USER MOD Single : A 72 THR OG1 : rot 8:sc= 0.843 USER MOD Single : B 104 LYS NZ :NH3+ 162:sc= -0.0398 (180deg=-0.319) USER MOD Single : B 107 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 112 SER OG : rot -73:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 65 N PRO A 24 -9.104 -5.983 -4.165 1.00 0.00 N ATOM 66 CA PRO A 24 -8.097 -6.491 -5.091 1.00 0.00 C ATOM 67 C PRO A 24 -8.347 -6.030 -6.530 1.00 0.00 C ATOM 68 O PRO A 24 -9.117 -6.653 -7.267 1.00 0.00 O ATOM 69 CB PRO A 24 -8.265 -8.006 -4.969 1.00 0.00 C ATOM 70 CG PRO A 24 -9.701 -8.219 -4.612 1.00 0.00 C ATOM 71 CD PRO A 24 -10.199 -6.946 -3.965 1.00 0.00 C ATOM 0 HA PRO A 24 -7.094 -6.135 -4.856 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.015 -8.506 -5.905 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.605 -8.414 -4.203 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.287 -8.453 -5.501 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.806 -9.063 -3.930 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.123 -6.600 -4.428 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.410 -7.094 -2.906 1.00 0.00 H new ATOM 79 N ARG A 25 -7.706 -4.930 -6.927 1.00 0.00 N ATOM 80 CA ARG A 25 -7.877 -4.394 -8.279 1.00 0.00 C ATOM 81 C ARG A 25 -6.543 -4.023 -8.924 1.00 0.00 C ATOM 82 O ARG A 25 -5.634 -3.516 -8.265 1.00 0.00 O ATOM 83 CB ARG A 25 -8.800 -3.170 -8.279 1.00 0.00 C ATOM 84 CG ARG A 25 -10.271 -3.508 -8.091 1.00 0.00 C ATOM 85 CD ARG A 25 -11.157 -2.278 -8.233 1.00 0.00 C ATOM 86 NE ARG A 25 -11.095 -1.696 -9.577 1.00 0.00 N ATOM 87 CZ ARG A 25 -11.578 -0.488 -9.886 1.00 0.00 C ATOM 88 NH1 ARG A 25 -12.195 0.241 -8.965 1.00 0.00 N ATOM 89 NH2 ARG A 25 -11.463 -0.022 -11.122 1.00 0.00 N ATOM 0 H ARG A 25 -7.068 -4.396 -6.337 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.334 -5.189 -8.869 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.489 -2.492 -7.484 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.678 -2.635 -9.221 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.568 -4.257 -8.825 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.419 -3.951 -7.106 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.188 -2.548 -8.004 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.854 -1.529 -7.501 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.659 -2.244 -10.319 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.302 -0.120 -8.017 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.562 1.162 -9.205 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.006 -0.585 -11.839 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.832 0.900 -11.356 1.00 0.00 H new ATOM 103 N GLU A 26 -6.463 -4.281 -10.228 1.00 0.00 N ATOM 104 CA GLU A 26 -5.297 -3.956 -11.057 1.00 0.00 C ATOM 105 C GLU A 26 -4.911 -2.467 -10.976 1.00 0.00 C ATOM 106 O GLU A 26 -3.751 -2.150 -10.705 1.00 0.00 O ATOM 107 CB GLU A 26 -5.586 -4.362 -12.514 1.00 0.00 C ATOM 108 CG GLU A 26 -4.543 -3.917 -13.533 1.00 0.00 C ATOM 109 CD GLU A 26 -3.218 -4.640 -13.396 1.00 0.00 C ATOM 110 OE1 GLU A 26 -2.182 -3.958 -13.255 1.00 0.00 O ATOM 111 OE2 GLU A 26 -3.204 -5.889 -13.454 1.00 0.00 O ATOM 0 H GLU A 26 -7.217 -4.729 -10.749 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.444 -4.517 -10.674 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.676 -5.447 -12.561 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.552 -3.950 -12.804 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.935 -4.080 -14.537 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.376 -2.845 -13.426 1.00 0.00 H new ATOM 118 N PRO A 27 -5.860 -1.523 -11.207 1.00 0.00 N ATOM 119 CA PRO A 27 -5.569 -0.082 -11.146 1.00 0.00 C ATOM 120 C PRO A 27 -4.959 0.342 -9.811 1.00 0.00 C ATOM 121 O PRO A 27 -4.093 1.214 -9.764 1.00 0.00 O ATOM 122 CB PRO A 27 -6.939 0.588 -11.344 1.00 0.00 C ATOM 123 CG PRO A 27 -7.944 -0.493 -11.167 1.00 0.00 C ATOM 124 CD PRO A 27 -7.266 -1.766 -11.574 1.00 0.00 C ATOM 0 HA PRO A 27 -4.833 0.202 -11.898 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.092 1.388 -10.619 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.016 1.036 -12.335 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -8.281 -0.545 -10.132 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.826 -0.309 -11.780 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -7.677 -2.628 -11.049 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.377 -1.960 -12.641 1.00 0.00 H new ATOM 132 N LEU A 28 -5.398 -0.299 -8.734 1.00 0.00 N ATOM 133 CA LEU A 28 -4.919 0.033 -7.399 1.00 0.00 C ATOM 134 C LEU A 28 -3.430 -0.283 -7.291 1.00 0.00 C ATOM 135 O LEU A 28 -2.648 0.521 -6.782 1.00 0.00 O ATOM 136 CB LEU A 28 -5.723 -0.747 -6.349 1.00 0.00 C ATOM 137 CG LEU A 28 -5.840 -0.092 -4.963 1.00 0.00 C ATOM 138 CD1 LEU A 28 -4.500 -0.061 -4.246 1.00 0.00 C ATOM 139 CD2 LEU A 28 -6.405 1.315 -5.085 1.00 0.00 C ATOM 0 H LEU A 28 -6.085 -1.052 -8.760 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.058 1.098 -7.216 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.728 -0.909 -6.738 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.266 -1.729 -6.227 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.524 -0.698 -4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.620 0.409 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.133 -1.079 -4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.784 0.510 -4.837 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.481 1.764 -4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.745 1.919 -5.707 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.394 1.272 -5.541 1.00 0.00 H new ATOM 151 N ILE A 29 -3.045 -1.448 -7.807 1.00 0.00 N ATOM 152 CA ILE A 29 -1.649 -1.873 -7.812 1.00 0.00 C ATOM 153 C ILE A 29 -0.785 -0.861 -8.561 1.00 0.00 C ATOM 154 O ILE A 29 0.304 -0.502 -8.113 1.00 0.00 O ATOM 155 CB ILE A 29 -1.486 -3.258 -8.475 1.00 0.00 C ATOM 156 CG1 ILE A 29 -2.414 -4.279 -7.813 1.00 0.00 C ATOM 157 CG2 ILE A 29 -0.034 -3.724 -8.397 1.00 0.00 C ATOM 158 CD1 ILE A 29 -2.420 -5.630 -8.497 1.00 0.00 C ATOM 0 H ILE A 29 -3.687 -2.119 -8.230 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.326 -1.938 -6.773 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.761 -3.171 -9.526 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.113 -4.409 -6.773 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.429 -3.882 -7.804 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.060 -4.702 -8.870 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.606 -3.008 -8.913 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.270 -3.795 -7.353 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.100 -6.301 -7.972 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.750 -5.514 -9.529 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.414 -6.049 -8.483 1.00 0.00 H new ATOM 170 N ALA A 30 -1.293 -0.395 -9.698 1.00 0.00 N ATOM 171 CA ALA A 30 -0.583 0.578 -10.519 1.00 0.00 C ATOM 172 C ALA A 30 -0.341 1.877 -9.755 1.00 0.00 C ATOM 173 O ALA A 30 0.762 2.432 -9.789 1.00 0.00 O ATOM 174 CB ALA A 30 -1.364 0.847 -11.795 1.00 0.00 C ATOM 0 H ALA A 30 -2.199 -0.678 -10.073 1.00 0.00 H new ATOM 0 HA ALA A 30 0.390 0.161 -10.778 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.827 1.575 -12.403 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.477 -0.081 -12.355 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.349 1.240 -11.543 1.00 0.00 H new ATOM 180 N THR A 31 -1.367 2.353 -9.058 1.00 0.00 N ATOM 181 CA THR A 31 -1.250 3.571 -8.272 1.00 0.00 C ATOM 182 C THR A 31 -0.336 3.356 -7.070 1.00 0.00 C ATOM 183 O THR A 31 0.404 4.256 -6.673 1.00 0.00 O ATOM 184 CB THR A 31 -2.623 4.058 -7.773 1.00 0.00 C ATOM 185 OG1 THR A 31 -3.545 4.134 -8.867 1.00 0.00 O ATOM 186 CG2 THR A 31 -2.500 5.426 -7.116 1.00 0.00 C ATOM 0 H THR A 31 -2.287 1.913 -9.023 1.00 0.00 H new ATOM 0 HA THR A 31 -0.823 4.330 -8.927 1.00 0.00 H new ATOM 0 HB THR A 31 -2.992 3.345 -7.036 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.773 3.229 -9.166 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.481 5.753 -6.770 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.819 5.362 -6.268 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.113 6.144 -7.839 1.00 0.00 H new ATOM 194 N ALA A 32 -0.383 2.159 -6.496 1.00 0.00 N ATOM 195 CA ALA A 32 0.432 1.847 -5.334 1.00 0.00 C ATOM 196 C ALA A 32 1.913 1.939 -5.661 1.00 0.00 C ATOM 197 O ALA A 32 2.675 2.520 -4.901 1.00 0.00 O ATOM 198 CB ALA A 32 0.094 0.474 -4.780 1.00 0.00 C ATOM 0 H ALA A 32 -0.975 1.393 -6.817 1.00 0.00 H new ATOM 0 HA ALA A 32 0.206 2.588 -4.568 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.719 0.268 -3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.955 0.449 -4.486 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.275 -0.281 -5.545 1.00 0.00 H new ATOM 204 N VAL A 33 2.316 1.378 -6.795 1.00 0.00 N ATOM 205 CA VAL A 33 3.712 1.438 -7.215 1.00 0.00 C ATOM 206 C VAL A 33 4.103 2.877 -7.562 1.00 0.00 C ATOM 207 O VAL A 33 5.225 3.308 -7.288 1.00 0.00 O ATOM 208 CB VAL A 33 3.983 0.516 -8.426 1.00 0.00 C ATOM 209 CG1 VAL A 33 5.452 0.558 -8.826 1.00 0.00 C ATOM 210 CG2 VAL A 33 3.553 -0.912 -8.121 1.00 0.00 C ATOM 0 H VAL A 33 1.700 0.879 -7.437 1.00 0.00 H new ATOM 0 HA VAL A 33 4.320 1.089 -6.381 1.00 0.00 H new ATOM 0 HB VAL A 33 3.393 0.882 -9.266 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.615 -0.099 -9.680 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.727 1.578 -9.095 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.067 0.225 -7.989 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.752 -1.545 -8.986 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.112 -1.285 -7.262 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.487 -0.931 -7.896 1.00 0.00 H new ATOM 220 N LYS A 34 3.165 3.614 -8.159 1.00 0.00 N ATOM 221 CA LYS A 34 3.356 5.041 -8.428 1.00 0.00 C ATOM 222 C LYS A 34 3.664 5.769 -7.127 1.00 0.00 C ATOM 223 O LYS A 34 4.652 6.495 -7.021 1.00 0.00 O ATOM 224 CB LYS A 34 2.096 5.629 -9.102 1.00 0.00 C ATOM 225 CG LYS A 34 2.015 7.160 -9.128 1.00 0.00 C ATOM 226 CD LYS A 34 1.344 7.716 -7.870 1.00 0.00 C ATOM 227 CE LYS A 34 1.133 9.222 -7.940 1.00 0.00 C ATOM 228 NZ LYS A 34 2.394 9.968 -8.203 1.00 0.00 N ATOM 0 H LYS A 34 2.264 3.246 -8.466 1.00 0.00 H new ATOM 0 HA LYS A 34 4.197 5.172 -9.109 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.049 5.263 -10.128 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.216 5.245 -8.586 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.019 7.575 -9.218 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.458 7.479 -10.008 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.382 7.224 -7.727 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.956 7.478 -7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.412 9.447 -8.726 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.700 9.568 -7.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.220 10.989 -8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.120 9.674 -7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.724 9.763 -9.168 1.00 0.00 H new ATOM 242 N PHE A 35 2.801 5.554 -6.148 1.00 0.00 N ATOM 243 CA PHE A 35 2.964 6.116 -4.824 1.00 0.00 C ATOM 244 C PHE A 35 4.317 5.711 -4.247 1.00 0.00 C ATOM 245 O PHE A 35 5.104 6.557 -3.831 1.00 0.00 O ATOM 246 CB PHE A 35 1.829 5.623 -3.938 1.00 0.00 C ATOM 247 CG PHE A 35 1.859 6.176 -2.555 1.00 0.00 C ATOM 248 CD1 PHE A 35 1.487 7.482 -2.326 1.00 0.00 C ATOM 249 CD2 PHE A 35 2.268 5.400 -1.484 1.00 0.00 C ATOM 250 CE1 PHE A 35 1.520 8.010 -1.059 1.00 0.00 C ATOM 251 CE2 PHE A 35 2.301 5.921 -0.219 1.00 0.00 C ATOM 252 CZ PHE A 35 1.899 7.172 0.024 1.00 0.00 C ATOM 0 H PHE A 35 1.964 4.981 -6.253 1.00 0.00 H new ATOM 0 HA PHE A 35 2.932 7.204 -4.875 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.878 5.885 -4.403 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.869 4.535 -3.885 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.166 8.098 -3.153 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.564 4.374 -1.648 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.262 9.045 -0.888 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.658 5.310 0.597 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.862 7.544 1.037 1.00 0.00 H new ATOM 262 N LEU A 36 4.581 4.408 -4.273 1.00 0.00 N ATOM 263 CA LEU A 36 5.817 3.828 -3.751 1.00 0.00 C ATOM 264 C LEU A 36 7.061 4.504 -4.318 1.00 0.00 C ATOM 265 O LEU A 36 7.881 5.042 -3.570 1.00 0.00 O ATOM 266 CB LEU A 36 5.861 2.334 -4.079 1.00 0.00 C ATOM 267 CG LEU A 36 5.340 1.385 -2.993 1.00 0.00 C ATOM 268 CD1 LEU A 36 4.096 1.933 -2.312 1.00 0.00 C ATOM 269 CD2 LEU A 36 5.042 0.026 -3.604 1.00 0.00 C ATOM 0 H LEU A 36 3.938 3.718 -4.660 1.00 0.00 H new ATOM 0 HA LEU A 36 5.818 3.984 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.282 2.166 -4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.893 2.063 -4.304 1.00 0.00 H new ATOM 0 HG LEU A 36 6.115 1.287 -2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.759 1.231 -1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.328 2.891 -1.846 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.307 2.071 -3.052 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.672 -0.647 -2.831 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.287 0.135 -4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.953 -0.386 -4.038 1.00 0.00 H new ATOM 281 N GLN A 37 7.195 4.488 -5.635 1.00 0.00 N ATOM 282 CA GLN A 37 8.406 4.975 -6.275 1.00 0.00 C ATOM 283 C GLN A 37 8.294 6.446 -6.654 1.00 0.00 C ATOM 284 O GLN A 37 8.674 6.855 -7.754 1.00 0.00 O ATOM 285 CB GLN A 37 8.745 4.117 -7.492 1.00 0.00 C ATOM 286 CG GLN A 37 9.155 2.703 -7.116 1.00 0.00 C ATOM 287 CD GLN A 37 9.460 1.838 -8.323 1.00 0.00 C ATOM 288 OE1 GLN A 37 8.902 2.034 -9.401 1.00 0.00 O ATOM 289 NE2 GLN A 37 10.350 0.873 -8.147 1.00 0.00 N ATOM 0 H GLN A 37 6.483 4.144 -6.279 1.00 0.00 H new ATOM 0 HA GLN A 37 9.220 4.893 -5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.881 4.076 -8.155 1.00 0.00 H new ATOM 0 HB3 GLN A 37 9.553 4.589 -8.051 1.00 0.00 H new ATOM 0 HG2 GLN A 37 10.034 2.744 -6.473 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.357 2.240 -6.536 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.790 0.745 -7.236 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.596 0.258 -8.923 1.00 0.00 H new ATOM 298 N ASN A 38 7.747 7.233 -5.742 1.00 0.00 N ATOM 299 CA ASN A 38 7.828 8.680 -5.847 1.00 0.00 C ATOM 300 C ASN A 38 9.235 9.114 -5.453 1.00 0.00 C ATOM 301 O ASN A 38 9.940 9.751 -6.236 1.00 0.00 O ATOM 302 CB ASN A 38 6.786 9.354 -4.944 1.00 0.00 C ATOM 303 CG ASN A 38 7.017 10.849 -4.802 1.00 0.00 C ATOM 304 OD1 ASN A 38 7.739 11.294 -3.910 1.00 0.00 O ATOM 305 ND2 ASN A 38 6.401 11.635 -5.668 1.00 0.00 N ATOM 0 H ASN A 38 7.243 6.895 -4.922 1.00 0.00 H new ATOM 0 HA ASN A 38 7.618 8.983 -6.873 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.790 9.181 -5.352 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.811 8.891 -3.958 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.516 12.647 -5.610 1.00 0.00 H new ATOM 0 HD22 ASN A 38 5.810 11.230 -6.394 1.00 0.00 H new ATOM 312 N SER A 39 9.630 8.727 -4.236 1.00 0.00 N ATOM 313 CA SER A 39 10.970 8.991 -3.710 1.00 0.00 C ATOM 314 C SER A 39 11.057 8.577 -2.242 1.00 0.00 C ATOM 315 O SER A 39 11.764 7.638 -1.877 1.00 0.00 O ATOM 316 CB SER A 39 11.336 10.479 -3.843 1.00 0.00 C ATOM 317 OG SER A 39 10.354 11.320 -3.246 1.00 0.00 O ATOM 0 H SER A 39 9.027 8.221 -3.588 1.00 0.00 H new ATOM 0 HA SER A 39 11.677 8.404 -4.296 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.303 10.659 -3.373 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.441 10.735 -4.897 1.00 0.00 H new ATOM 0 HG SER A 39 9.471 11.102 -3.611 1.00 0.00 H new ATOM 323 N ARG A 40 10.288 9.269 -1.422 1.00 0.00 N ATOM 324 CA ARG A 40 10.387 9.167 0.025 1.00 0.00 C ATOM 325 C ARG A 40 9.665 7.935 0.554 1.00 0.00 C ATOM 326 O ARG A 40 10.022 7.398 1.598 1.00 0.00 O ATOM 327 CB ARG A 40 9.787 10.432 0.633 1.00 0.00 C ATOM 328 CG ARG A 40 10.230 10.725 2.051 1.00 0.00 C ATOM 329 CD ARG A 40 9.781 12.114 2.467 1.00 0.00 C ATOM 330 NE ARG A 40 10.175 13.123 1.475 1.00 0.00 N ATOM 331 CZ ARG A 40 10.121 14.438 1.678 1.00 0.00 C ATOM 332 NH1 ARG A 40 9.747 14.919 2.853 1.00 0.00 N ATOM 333 NH2 ARG A 40 10.450 15.268 0.695 1.00 0.00 N ATOM 0 H ARG A 40 9.572 9.922 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 40 11.436 9.066 0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.049 11.281 0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.700 10.346 0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.813 9.982 2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.315 10.649 2.123 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.698 12.126 2.591 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.215 12.364 3.435 1.00 0.00 H new ATOM 0 HE ARG A 40 10.512 12.795 0.570 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.498 14.281 3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.708 15.927 3.002 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.742 14.897 -0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.411 16.276 0.844 1.00 0.00 H new ATOM 347 N VAL A 41 8.673 7.476 -0.197 1.00 0.00 N ATOM 348 CA VAL A 41 7.777 6.413 0.251 1.00 0.00 C ATOM 349 C VAL A 41 8.516 5.123 0.607 1.00 0.00 C ATOM 350 O VAL A 41 8.168 4.453 1.580 1.00 0.00 O ATOM 351 CB VAL A 41 6.709 6.110 -0.815 1.00 0.00 C ATOM 352 CG1 VAL A 41 5.788 4.994 -0.357 1.00 0.00 C ATOM 353 CG2 VAL A 41 5.905 7.358 -1.119 1.00 0.00 C ATOM 0 H VAL A 41 8.465 7.827 -1.132 1.00 0.00 H new ATOM 0 HA VAL A 41 7.300 6.783 1.158 1.00 0.00 H new ATOM 0 HB VAL A 41 7.216 5.784 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.042 4.799 -1.127 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.371 4.091 -0.179 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.288 5.290 0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.153 7.131 -1.874 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.413 7.705 -0.210 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.570 8.137 -1.492 1.00 0.00 H new ATOM 363 N ARG A 42 9.540 4.780 -0.163 1.00 0.00 N ATOM 364 CA ARG A 42 10.269 3.538 0.072 1.00 0.00 C ATOM 365 C ARG A 42 11.175 3.663 1.292 1.00 0.00 C ATOM 366 O ARG A 42 11.705 2.671 1.790 1.00 0.00 O ATOM 367 CB ARG A 42 11.088 3.142 -1.158 1.00 0.00 C ATOM 368 CG ARG A 42 10.250 2.978 -2.414 1.00 0.00 C ATOM 369 CD ARG A 42 10.989 2.205 -3.495 1.00 0.00 C ATOM 370 NE ARG A 42 12.255 2.835 -3.874 1.00 0.00 N ATOM 371 CZ ARG A 42 13.125 2.294 -4.728 1.00 0.00 C ATOM 372 NH1 ARG A 42 12.873 1.111 -5.282 1.00 0.00 N ATOM 373 NH2 ARG A 42 14.254 2.924 -5.020 1.00 0.00 N ATOM 0 H ARG A 42 9.883 5.336 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 42 9.536 2.754 0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 42 11.852 3.899 -1.336 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.609 2.207 -0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.324 2.460 -2.167 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.973 3.961 -2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.183 1.192 -3.143 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.352 2.120 -4.375 1.00 0.00 H new ATOM 0 HE ARG A 42 12.485 3.739 -3.461 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.012 0.614 -5.054 1.00 0.00 H new ATOM 0 HH12 ARG A 42 13.541 0.701 -5.935 1.00 0.00 H new ATOM 0 HH21 ARG A 42 14.460 3.826 -4.591 1.00 0.00 H new ATOM 0 HH22 ARG A 42 14.917 2.507 -5.674 1.00 0.00 H new ATOM 387 N GLN A 43 11.345 4.888 1.772 1.00 0.00 N ATOM 388 CA GLN A 43 12.142 5.143 2.965 1.00 0.00 C ATOM 389 C GLN A 43 11.235 5.487 4.140 1.00 0.00 C ATOM 390 O GLN A 43 11.704 5.789 5.240 1.00 0.00 O ATOM 391 CB GLN A 43 13.136 6.280 2.722 1.00 0.00 C ATOM 392 CG GLN A 43 14.178 5.972 1.657 1.00 0.00 C ATOM 393 CD GLN A 43 14.981 4.718 1.958 1.00 0.00 C ATOM 394 OE1 GLN A 43 15.988 4.766 2.662 1.00 0.00 O ATOM 395 NE2 GLN A 43 14.554 3.593 1.409 1.00 0.00 N ATOM 0 H GLN A 43 10.940 5.724 1.351 1.00 0.00 H new ATOM 0 HA GLN A 43 12.703 4.238 3.200 1.00 0.00 H new ATOM 0 HB2 GLN A 43 12.586 7.174 2.430 1.00 0.00 H new ATOM 0 HB3 GLN A 43 13.645 6.511 3.658 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.682 5.856 0.693 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.858 6.819 1.566 1.00 0.00 H new ATOM 0 HE21 GLN A 43 13.714 3.594 0.831 1.00 0.00 H new ATOM 0 HE22 GLN A 43 15.065 2.724 1.564 1.00 0.00 H new ATOM 404 N SER A 44 9.935 5.451 3.896 1.00 0.00 N ATOM 405 CA SER A 44 8.954 5.696 4.938 1.00 0.00 C ATOM 406 C SER A 44 8.678 4.405 5.698 1.00 0.00 C ATOM 407 O SER A 44 8.685 3.323 5.108 1.00 0.00 O ATOM 408 CB SER A 44 7.661 6.237 4.326 1.00 0.00 C ATOM 409 OG SER A 44 7.904 7.418 3.582 1.00 0.00 O ATOM 0 H SER A 44 9.534 5.253 2.979 1.00 0.00 H new ATOM 0 HA SER A 44 9.348 6.439 5.632 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.217 5.481 3.679 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.939 6.443 5.116 1.00 0.00 H new ATOM 0 HG SER A 44 8.540 7.226 2.862 1.00 0.00 H new ATOM 415 N PRO A 45 8.452 4.509 7.020 1.00 0.00 N ATOM 416 CA PRO A 45 8.192 3.350 7.878 1.00 0.00 C ATOM 417 C PRO A 45 7.109 2.437 7.315 1.00 0.00 C ATOM 418 O PRO A 45 5.973 2.865 7.075 1.00 0.00 O ATOM 419 CB PRO A 45 7.731 3.979 9.193 1.00 0.00 C ATOM 420 CG PRO A 45 8.381 5.316 9.215 1.00 0.00 C ATOM 421 CD PRO A 45 8.440 5.772 7.783 1.00 0.00 C ATOM 0 HA PRO A 45 9.072 2.714 7.978 1.00 0.00 H new ATOM 0 HB2 PRO A 45 6.645 4.065 9.232 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.034 3.376 10.049 1.00 0.00 H new ATOM 0 HG2 PRO A 45 7.811 6.017 9.824 1.00 0.00 H new ATOM 0 HG3 PRO A 45 9.380 5.257 9.647 1.00 0.00 H new ATOM 0 HD2 PRO A 45 7.581 6.390 7.523 1.00 0.00 H new ATOM 0 HD3 PRO A 45 9.332 6.368 7.588 1.00 0.00 H new ATOM 429 N LEU A 46 7.474 1.179 7.105 1.00 0.00 N ATOM 430 CA LEU A 46 6.568 0.189 6.544 1.00 0.00 C ATOM 431 C LEU A 46 5.366 -0.041 7.454 1.00 0.00 C ATOM 432 O LEU A 46 4.341 -0.533 7.001 1.00 0.00 O ATOM 433 CB LEU A 46 7.312 -1.119 6.258 1.00 0.00 C ATOM 434 CG LEU A 46 8.346 -1.026 5.132 1.00 0.00 C ATOM 435 CD1 LEU A 46 9.347 -2.161 5.230 1.00 0.00 C ATOM 436 CD2 LEU A 46 7.658 -1.050 3.776 1.00 0.00 C ATOM 0 H LEU A 46 8.404 0.818 7.318 1.00 0.00 H new ATOM 0 HA LEU A 46 6.187 0.574 5.598 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.814 -1.444 7.169 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.584 -1.889 6.003 1.00 0.00 H new ATOM 0 HG LEU A 46 8.881 -0.082 5.237 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.073 -2.077 4.421 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.864 -2.109 6.188 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.825 -3.115 5.151 1.00 0.00 H new ATOM 0 HD21 LEU A 46 8.407 -0.983 2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.099 -1.980 3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.974 -0.205 3.700 1.00 0.00 H new ATOM 448 N ALA A 47 5.497 0.321 8.727 1.00 0.00 N ATOM 449 CA ALA A 47 4.370 0.301 9.657 1.00 0.00 C ATOM 450 C ALA A 47 3.159 1.017 9.054 1.00 0.00 C ATOM 451 O ALA A 47 2.046 0.487 9.056 1.00 0.00 O ATOM 452 CB ALA A 47 4.762 0.944 10.978 1.00 0.00 C ATOM 0 H ALA A 47 6.376 0.633 9.140 1.00 0.00 H new ATOM 0 HA ALA A 47 4.097 -0.738 9.843 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.912 0.921 11.660 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.594 0.394 11.417 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.061 1.978 10.805 1.00 0.00 H new ATOM 458 N THR A 48 3.381 2.219 8.532 1.00 0.00 N ATOM 459 CA THR A 48 2.343 2.929 7.802 1.00 0.00 C ATOM 460 C THR A 48 2.085 2.244 6.471 1.00 0.00 C ATOM 461 O THR A 48 0.945 2.042 6.087 1.00 0.00 O ATOM 462 CB THR A 48 2.722 4.401 7.540 1.00 0.00 C ATOM 463 OG1 THR A 48 2.846 5.107 8.781 1.00 0.00 O ATOM 464 CG2 THR A 48 1.685 5.082 6.647 1.00 0.00 C ATOM 0 H THR A 48 4.268 2.718 8.602 1.00 0.00 H new ATOM 0 HA THR A 48 1.446 2.912 8.420 1.00 0.00 H new ATOM 0 HB THR A 48 3.681 4.420 7.023 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.088 6.040 8.604 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.976 6.119 6.477 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.629 4.560 5.692 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.710 5.053 7.134 1.00 0.00 H new ATOM 472 N ARG A 49 3.163 1.852 5.801 1.00 0.00 N ATOM 473 CA ARG A 49 3.092 1.291 4.453 1.00 0.00 C ATOM 474 C ARG A 49 2.119 0.116 4.362 1.00 0.00 C ATOM 475 O ARG A 49 1.321 0.042 3.428 1.00 0.00 O ATOM 476 CB ARG A 49 4.482 0.844 4.003 1.00 0.00 C ATOM 477 CG ARG A 49 5.472 1.990 3.845 1.00 0.00 C ATOM 478 CD ARG A 49 5.844 2.206 2.388 1.00 0.00 C ATOM 479 NE ARG A 49 4.670 2.183 1.520 1.00 0.00 N ATOM 480 CZ ARG A 49 3.739 3.135 1.487 1.00 0.00 C ATOM 481 NH1 ARG A 49 3.859 4.223 2.247 1.00 0.00 N ATOM 482 NH2 ARG A 49 2.694 3.000 0.685 1.00 0.00 N ATOM 0 H ARG A 49 4.110 1.913 6.175 1.00 0.00 H new ATOM 0 HA ARG A 49 2.719 2.076 3.795 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.877 0.132 4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.395 0.317 3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.040 2.905 4.251 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.371 1.778 4.424 1.00 0.00 H new ATOM 0 HD2 ARG A 49 6.356 3.162 2.281 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.544 1.432 2.073 1.00 0.00 H new ATOM 0 HE ARG A 49 4.555 1.384 0.897 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.668 4.331 2.859 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.142 4.948 2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.606 2.171 0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.977 3.725 0.655 1.00 0.00 H new ATOM 496 N ARG A 50 2.185 -0.788 5.328 1.00 0.00 N ATOM 497 CA ARG A 50 1.339 -1.977 5.317 1.00 0.00 C ATOM 498 C ARG A 50 -0.126 -1.584 5.437 1.00 0.00 C ATOM 499 O ARG A 50 -0.922 -1.823 4.524 1.00 0.00 O ATOM 500 CB ARG A 50 1.691 -2.921 6.470 1.00 0.00 C ATOM 501 CG ARG A 50 3.176 -3.202 6.638 1.00 0.00 C ATOM 502 CD ARG A 50 3.811 -3.734 5.365 1.00 0.00 C ATOM 503 NE ARG A 50 5.204 -4.119 5.582 1.00 0.00 N ATOM 504 CZ ARG A 50 6.083 -4.359 4.609 1.00 0.00 C ATOM 505 NH1 ARG A 50 5.756 -4.157 3.337 1.00 0.00 N ATOM 506 NH2 ARG A 50 7.292 -4.801 4.914 1.00 0.00 N ATOM 0 H ARG A 50 2.813 -0.723 6.129 1.00 0.00 H new ATOM 0 HA ARG A 50 1.512 -2.491 4.372 1.00 0.00 H new ATOM 0 HB2 ARG A 50 1.310 -2.495 7.398 1.00 0.00 H new ATOM 0 HB3 ARG A 50 1.172 -3.867 6.317 1.00 0.00 H new ATOM 0 HG2 ARG A 50 3.685 -2.286 6.940 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.318 -3.925 7.441 1.00 0.00 H new ATOM 0 HD2 ARG A 50 3.246 -4.595 5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 50 3.760 -2.973 4.586 1.00 0.00 H new ATOM 0 HE ARG A 50 5.526 -4.210 6.545 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.825 -3.815 3.098 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.436 -4.344 2.600 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.547 -4.956 5.889 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.969 -4.986 4.174 1.00 0.00 H new ATOM 520 N ALA A 51 -0.462 -0.947 6.554 1.00 0.00 N ATOM 521 CA ALA A 51 -1.836 -0.560 6.841 1.00 0.00 C ATOM 522 C ALA A 51 -2.367 0.379 5.771 1.00 0.00 C ATOM 523 O ALA A 51 -3.547 0.350 5.442 1.00 0.00 O ATOM 524 CB ALA A 51 -1.922 0.096 8.210 1.00 0.00 C ATOM 0 H ALA A 51 0.206 -0.687 7.280 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.453 -1.459 6.842 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.954 0.381 8.413 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.583 -0.606 8.972 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.290 0.984 8.228 1.00 0.00 H new ATOM 530 N PHE A 52 -1.479 1.198 5.235 1.00 0.00 N ATOM 531 CA PHE A 52 -1.817 2.148 4.190 1.00 0.00 C ATOM 532 C PHE A 52 -2.476 1.462 3.000 1.00 0.00 C ATOM 533 O PHE A 52 -3.588 1.818 2.623 1.00 0.00 O ATOM 534 CB PHE A 52 -0.564 2.897 3.748 1.00 0.00 C ATOM 535 CG PHE A 52 -0.784 3.774 2.573 1.00 0.00 C ATOM 536 CD1 PHE A 52 -0.251 3.436 1.348 1.00 0.00 C ATOM 537 CD2 PHE A 52 -1.521 4.933 2.690 1.00 0.00 C ATOM 538 CE1 PHE A 52 -0.443 4.244 0.255 1.00 0.00 C ATOM 539 CE2 PHE A 52 -1.721 5.744 1.602 1.00 0.00 C ATOM 540 CZ PHE A 52 -1.178 5.400 0.380 1.00 0.00 C ATOM 0 H PHE A 52 -0.498 1.223 5.514 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.537 2.858 4.597 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.199 3.501 4.579 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.217 2.175 3.511 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.323 2.527 1.247 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.944 5.205 3.646 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.018 3.973 -0.700 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -2.302 6.649 1.701 1.00 0.00 H new ATOM 0 HZ PHE A 52 -1.330 6.038 -0.478 1.00 0.00 H new ATOM 550 N LEU A 53 -1.806 0.473 2.422 1.00 0.00 N ATOM 551 CA LEU A 53 -2.351 -0.220 1.256 1.00 0.00 C ATOM 552 C LEU A 53 -3.644 -0.950 1.607 1.00 0.00 C ATOM 553 O LEU A 53 -4.597 -0.945 0.828 1.00 0.00 O ATOM 554 CB LEU A 53 -1.332 -1.197 0.657 1.00 0.00 C ATOM 555 CG LEU A 53 -0.316 -0.577 -0.314 1.00 0.00 C ATOM 556 CD1 LEU A 53 0.677 0.307 0.415 1.00 0.00 C ATOM 557 CD2 LEU A 53 0.414 -1.659 -1.091 1.00 0.00 C ATOM 0 H LEU A 53 -0.896 0.134 2.734 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.575 0.537 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.786 -1.672 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.874 -1.985 0.135 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.870 0.046 -1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.382 0.730 -0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.144 1.113 0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.220 -0.286 1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.129 -1.198 -1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.944 -2.311 -0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -0.306 -2.245 -1.662 1.00 0.00 H new ATOM 569 N LYS A 54 -3.688 -1.548 2.792 1.00 0.00 N ATOM 570 CA LYS A 54 -4.873 -2.285 3.230 1.00 0.00 C ATOM 571 C LYS A 54 -6.067 -1.355 3.448 1.00 0.00 C ATOM 572 O LYS A 54 -7.206 -1.718 3.174 1.00 0.00 O ATOM 573 CB LYS A 54 -4.581 -3.073 4.511 1.00 0.00 C ATOM 574 CG LYS A 54 -4.307 -4.550 4.276 1.00 0.00 C ATOM 575 CD LYS A 54 -2.991 -4.792 3.548 1.00 0.00 C ATOM 576 CE LYS A 54 -1.795 -4.620 4.474 1.00 0.00 C ATOM 577 NZ LYS A 54 -1.793 -5.615 5.583 1.00 0.00 N ATOM 0 H LYS A 54 -2.922 -1.539 3.466 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.130 -2.985 2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.720 -2.629 5.011 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.429 -2.974 5.188 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.289 -5.070 5.234 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.124 -4.980 3.696 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.986 -5.799 3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.906 -4.099 2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.875 -4.719 3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.803 -3.613 4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.850 -5.645 6.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.498 -5.340 6.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.030 -6.555 5.206 1.00 0.00 H new ATOM 591 N LYS A 55 -5.814 -0.171 3.984 1.00 0.00 N ATOM 592 CA LYS A 55 -6.877 0.800 4.229 1.00 0.00 C ATOM 593 C LYS A 55 -7.265 1.553 2.965 1.00 0.00 C ATOM 594 O LYS A 55 -8.408 1.980 2.816 1.00 0.00 O ATOM 595 CB LYS A 55 -6.461 1.785 5.316 1.00 0.00 C ATOM 596 CG LYS A 55 -6.229 1.134 6.675 1.00 0.00 C ATOM 597 CD LYS A 55 -7.513 0.588 7.295 1.00 0.00 C ATOM 598 CE LYS A 55 -7.647 -0.925 7.126 1.00 0.00 C ATOM 599 NZ LYS A 55 -8.405 -1.310 5.900 1.00 0.00 N ATOM 0 H LYS A 55 -4.883 0.144 4.259 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.751 0.242 4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.548 2.292 5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.231 2.550 5.416 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.510 0.322 6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.786 1.864 7.352 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -7.534 0.835 8.356 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.371 1.079 6.837 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.653 -1.370 7.086 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -8.147 -1.340 8.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -9.065 -2.081 6.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.939 -0.489 5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.740 -1.629 5.167 1.00 0.00 H new ATOM 613 N LYS A 56 -6.307 1.728 2.066 1.00 0.00 N ATOM 614 CA LYS A 56 -6.531 2.498 0.851 1.00 0.00 C ATOM 615 C LYS A 56 -7.450 1.743 -0.100 1.00 0.00 C ATOM 616 O LYS A 56 -8.177 2.345 -0.893 1.00 0.00 O ATOM 617 CB LYS A 56 -5.196 2.793 0.165 1.00 0.00 C ATOM 618 CG LYS A 56 -5.220 3.994 -0.771 1.00 0.00 C ATOM 619 CD LYS A 56 -4.940 5.301 -0.036 1.00 0.00 C ATOM 620 CE LYS A 56 -6.138 5.795 0.759 1.00 0.00 C ATOM 621 NZ LYS A 56 -7.231 6.282 -0.126 1.00 0.00 N ATOM 0 H LYS A 56 -5.365 1.346 2.155 1.00 0.00 H new ATOM 0 HA LYS A 56 -7.010 3.439 1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.438 2.959 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.890 1.913 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.478 3.855 -1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -6.193 4.054 -1.258 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.095 5.160 0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.649 6.064 -0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -6.513 4.988 1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.825 6.599 1.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.928 6.807 0.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -6.834 6.909 -0.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -7.696 5.471 -0.582 1.00 0.00 H new ATOM 635 N GLY A 57 -7.409 0.423 -0.015 1.00 0.00 N ATOM 636 CA GLY A 57 -8.272 -0.400 -0.832 1.00 0.00 C ATOM 637 C GLY A 57 -7.507 -1.472 -1.570 1.00 0.00 C ATOM 638 O GLY A 57 -7.454 -1.462 -2.795 1.00 0.00 O ATOM 0 H GLY A 57 -6.790 -0.095 0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.030 -0.865 -0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.797 0.229 -1.551 1.00 0.00 H new ATOM 642 N LEU A 58 -6.918 -2.400 -0.826 1.00 0.00 N ATOM 643 CA LEU A 58 -6.121 -3.464 -1.421 1.00 0.00 C ATOM 644 C LEU A 58 -5.975 -4.620 -0.437 1.00 0.00 C ATOM 645 O LEU A 58 -6.091 -4.421 0.774 1.00 0.00 O ATOM 646 CB LEU A 58 -4.738 -2.936 -1.806 1.00 0.00 C ATOM 647 CG LEU A 58 -3.966 -3.816 -2.782 1.00 0.00 C ATOM 648 CD1 LEU A 58 -4.609 -3.764 -4.160 1.00 0.00 C ATOM 649 CD2 LEU A 58 -2.507 -3.397 -2.847 1.00 0.00 C ATOM 0 H LEU A 58 -6.978 -2.437 0.192 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.627 -3.819 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -4.852 -1.945 -2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.145 -2.817 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 58 -4.002 -4.845 -2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.048 -4.397 -4.847 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.637 -4.121 -4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.604 -2.737 -4.526 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.975 -4.039 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.440 -2.361 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.057 -3.490 -1.858 1.00 0.00 H new ATOM 661 N THR A 59 -5.732 -5.823 -0.953 1.00 0.00 N ATOM 662 CA THR A 59 -5.534 -6.982 -0.097 1.00 0.00 C ATOM 663 C THR A 59 -4.046 -7.205 0.136 1.00 0.00 C ATOM 664 O THR A 59 -3.219 -6.668 -0.608 1.00 0.00 O ATOM 665 CB THR A 59 -6.138 -8.274 -0.696 1.00 0.00 C ATOM 666 OG1 THR A 59 -5.244 -8.835 -1.662 1.00 0.00 O ATOM 667 CG2 THR A 59 -7.479 -8.000 -1.360 1.00 0.00 C ATOM 0 H THR A 59 -5.668 -6.016 -1.953 1.00 0.00 H new ATOM 0 HA THR A 59 -6.048 -6.771 0.841 1.00 0.00 H new ATOM 0 HB THR A 59 -6.289 -8.978 0.122 1.00 0.00 H new ATOM 0 HG1 THR A 59 -5.542 -8.592 -2.563 1.00 0.00 H new ATOM 0 HG21 THR A 59 -7.878 -8.927 -1.771 1.00 0.00 H new ATOM 0 HG22 THR A 59 -8.175 -7.601 -0.622 1.00 0.00 H new ATOM 0 HG23 THR A 59 -7.346 -7.275 -2.163 1.00 0.00 H new ATOM 675 N ASP A 60 -3.698 -7.992 1.146 1.00 0.00 N ATOM 676 CA ASP A 60 -2.292 -8.265 1.450 1.00 0.00 C ATOM 677 C ASP A 60 -1.561 -8.833 0.235 1.00 0.00 C ATOM 678 O ASP A 60 -0.413 -8.484 -0.025 1.00 0.00 O ATOM 679 CB ASP A 60 -2.156 -9.221 2.639 1.00 0.00 C ATOM 680 CG ASP A 60 -2.403 -8.537 3.971 1.00 0.00 C ATOM 681 OD1 ASP A 60 -3.563 -8.517 4.429 1.00 0.00 O ATOM 682 OD2 ASP A 60 -1.441 -8.005 4.561 1.00 0.00 O ATOM 0 H ASP A 60 -4.363 -8.452 1.768 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.830 -7.314 1.716 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.861 -10.044 2.521 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.156 -9.656 2.638 1.00 0.00 H new ATOM 687 N GLU A 61 -2.244 -9.678 -0.524 1.00 0.00 N ATOM 688 CA GLU A 61 -1.651 -10.294 -1.704 1.00 0.00 C ATOM 689 C GLU A 61 -1.047 -9.248 -2.638 1.00 0.00 C ATOM 690 O GLU A 61 0.124 -9.340 -3.023 1.00 0.00 O ATOM 691 CB GLU A 61 -2.695 -11.106 -2.463 1.00 0.00 C ATOM 692 CG GLU A 61 -2.195 -11.603 -3.808 1.00 0.00 C ATOM 693 CD GLU A 61 -3.241 -12.389 -4.567 1.00 0.00 C ATOM 694 OE1 GLU A 61 -4.109 -13.014 -3.922 1.00 0.00 O ATOM 695 OE2 GLU A 61 -3.200 -12.390 -5.814 1.00 0.00 O ATOM 0 H GLU A 61 -3.210 -9.953 -0.344 1.00 0.00 H new ATOM 0 HA GLU A 61 -0.854 -10.953 -1.361 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -2.996 -11.959 -1.855 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -3.584 -10.494 -2.615 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -1.879 -10.751 -4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -1.316 -12.229 -3.655 1.00 0.00 H new ATOM 702 N GLU A 62 -1.840 -8.248 -2.986 1.00 0.00 N ATOM 703 CA GLU A 62 -1.402 -7.243 -3.934 1.00 0.00 C ATOM 704 C GLU A 62 -0.365 -6.311 -3.318 1.00 0.00 C ATOM 705 O GLU A 62 0.429 -5.715 -4.043 1.00 0.00 O ATOM 706 CB GLU A 62 -2.570 -6.429 -4.493 1.00 0.00 C ATOM 707 CG GLU A 62 -3.553 -7.224 -5.341 1.00 0.00 C ATOM 708 CD GLU A 62 -4.573 -7.962 -4.507 1.00 0.00 C ATOM 709 OE1 GLU A 62 -4.672 -9.195 -4.651 1.00 0.00 O ATOM 710 OE2 GLU A 62 -5.273 -7.320 -3.700 1.00 0.00 O ATOM 0 H GLU A 62 -2.785 -8.113 -2.627 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.941 -7.781 -4.762 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.111 -5.978 -3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.171 -5.612 -5.094 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -4.068 -6.548 -6.024 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -3.004 -7.939 -5.954 1.00 0.00 H new ATOM 717 N ILE A 63 -0.368 -6.158 -1.992 1.00 0.00 N ATOM 718 CA ILE A 63 0.606 -5.269 -1.364 1.00 0.00 C ATOM 719 C ILE A 63 2.028 -5.788 -1.577 1.00 0.00 C ATOM 720 O ILE A 63 2.938 -4.994 -1.823 1.00 0.00 O ATOM 721 CB ILE A 63 0.360 -5.002 0.146 1.00 0.00 C ATOM 722 CG1 ILE A 63 0.841 -6.159 1.017 1.00 0.00 C ATOM 723 CG2 ILE A 63 -1.113 -4.728 0.399 1.00 0.00 C ATOM 724 CD1 ILE A 63 0.737 -5.887 2.498 1.00 0.00 C ATOM 0 H ILE A 63 -1.012 -6.622 -1.352 1.00 0.00 H new ATOM 0 HA ILE A 63 0.476 -4.308 -1.863 1.00 0.00 H new ATOM 0 HB ILE A 63 0.942 -4.122 0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.258 -7.049 0.778 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.879 -6.382 0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.271 -4.543 1.461 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -1.424 -3.853 -0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.702 -5.591 0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.097 -6.753 3.053 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.342 -5.017 2.751 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.303 -5.694 2.760 1.00 0.00 H new ATOM 736 N ASP A 64 2.233 -7.112 -1.508 1.00 0.00 N ATOM 737 CA ASP A 64 3.551 -7.653 -1.846 1.00 0.00 C ATOM 738 C ASP A 64 3.744 -7.579 -3.342 1.00 0.00 C ATOM 739 O ASP A 64 4.853 -7.460 -3.801 1.00 0.00 O ATOM 740 CB ASP A 64 3.786 -9.112 -1.444 1.00 0.00 C ATOM 741 CG ASP A 64 3.232 -9.509 -0.092 1.00 0.00 C ATOM 742 OD1 ASP A 64 2.005 -9.659 0.035 1.00 0.00 O ATOM 743 OD2 ASP A 64 4.036 -9.725 0.836 1.00 0.00 O ATOM 0 H ASP A 64 1.533 -7.801 -1.233 1.00 0.00 H new ATOM 0 HA ASP A 64 4.256 -7.045 -1.280 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.343 -9.756 -2.203 1.00 0.00 H new ATOM 0 HB3 ASP A 64 4.859 -9.305 -1.449 1.00 0.00 H new ATOM 748 N MET A 65 2.665 -7.687 -4.108 1.00 0.00 N ATOM 749 CA MET A 65 2.769 -7.575 -5.562 1.00 0.00 C ATOM 750 C MET A 65 3.357 -6.216 -5.940 1.00 0.00 C ATOM 751 O MET A 65 4.261 -6.123 -6.773 1.00 0.00 O ATOM 752 CB MET A 65 1.398 -7.767 -6.223 1.00 0.00 C ATOM 753 CG MET A 65 1.417 -7.726 -7.749 1.00 0.00 C ATOM 754 SD MET A 65 2.042 -9.244 -8.511 1.00 0.00 S ATOM 755 CE MET A 65 3.806 -9.122 -8.211 1.00 0.00 C ATOM 0 H MET A 65 1.721 -7.849 -3.756 1.00 0.00 H new ATOM 0 HA MET A 65 3.432 -8.361 -5.924 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.986 -8.724 -5.903 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.723 -6.992 -5.860 1.00 0.00 H new ATOM 0 HG2 MET A 65 0.406 -7.538 -8.111 1.00 0.00 H new ATOM 0 HG3 MET A 65 2.033 -6.887 -8.073 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.349 -9.515 -9.070 1.00 0.00 H new ATOM 0 HE2 MET A 65 4.077 -8.078 -8.057 1.00 0.00 H new ATOM 0 HE3 MET A 65 4.065 -9.699 -7.323 1.00 0.00 H new ATOM 765 N ALA A 66 2.854 -5.172 -5.299 1.00 0.00 N ATOM 766 CA ALA A 66 3.347 -3.823 -5.524 1.00 0.00 C ATOM 767 C ALA A 66 4.750 -3.647 -4.951 1.00 0.00 C ATOM 768 O ALA A 66 5.650 -3.158 -5.632 1.00 0.00 O ATOM 769 CB ALA A 66 2.396 -2.803 -4.918 1.00 0.00 C ATOM 0 H ALA A 66 2.100 -5.235 -4.615 1.00 0.00 H new ATOM 0 HA ALA A 66 3.399 -3.659 -6.600 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.779 -1.798 -5.095 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.413 -2.903 -5.379 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.313 -2.976 -3.845 1.00 0.00 H new ATOM 775 N PHE A 67 4.936 -4.062 -3.701 1.00 0.00 N ATOM 776 CA PHE A 67 6.223 -3.911 -3.024 1.00 0.00 C ATOM 777 C PHE A 67 7.313 -4.761 -3.678 1.00 0.00 C ATOM 778 O PHE A 67 8.480 -4.373 -3.706 1.00 0.00 O ATOM 779 CB PHE A 67 6.096 -4.249 -1.531 1.00 0.00 C ATOM 780 CG PHE A 67 5.587 -3.098 -0.696 1.00 0.00 C ATOM 781 CD1 PHE A 67 6.033 -1.809 -0.950 1.00 0.00 C ATOM 782 CD2 PHE A 67 4.680 -3.295 0.343 1.00 0.00 C ATOM 783 CE1 PHE A 67 5.597 -0.743 -0.194 1.00 0.00 C ATOM 784 CE2 PHE A 67 4.239 -2.225 1.103 1.00 0.00 C ATOM 785 CZ PHE A 67 4.701 -0.950 0.834 1.00 0.00 C ATOM 0 H PHE A 67 4.212 -4.506 -3.135 1.00 0.00 H new ATOM 0 HA PHE A 67 6.520 -2.867 -3.120 1.00 0.00 H new ATOM 0 HB2 PHE A 67 5.423 -5.098 -1.414 1.00 0.00 H new ATOM 0 HB3 PHE A 67 7.070 -4.560 -1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 67 6.734 -1.638 -1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.318 -4.290 0.557 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.956 0.253 -0.406 1.00 0.00 H new ATOM 0 HE2 PHE A 67 3.534 -2.386 1.906 1.00 0.00 H new ATOM 0 HZ PHE A 67 4.360 -0.116 1.429 1.00 0.00 H new ATOM 795 N GLN A 68 6.928 -5.907 -4.218 1.00 0.00 N ATOM 796 CA GLN A 68 7.870 -6.797 -4.879 1.00 0.00 C ATOM 797 C GLN A 68 8.376 -6.144 -6.159 1.00 0.00 C ATOM 798 O GLN A 68 9.571 -6.147 -6.452 1.00 0.00 O ATOM 799 CB GLN A 68 7.212 -8.138 -5.212 1.00 0.00 C ATOM 800 CG GLN A 68 8.170 -9.200 -5.738 1.00 0.00 C ATOM 801 CD GLN A 68 9.196 -9.642 -4.710 1.00 0.00 C ATOM 802 OE1 GLN A 68 8.941 -10.549 -3.916 1.00 0.00 O ATOM 803 NE2 GLN A 68 10.376 -9.043 -4.746 1.00 0.00 N ATOM 0 H GLN A 68 5.965 -6.244 -4.211 1.00 0.00 H new ATOM 0 HA GLN A 68 8.705 -6.981 -4.203 1.00 0.00 H new ATOM 0 HB2 GLN A 68 6.723 -8.520 -4.316 1.00 0.00 H new ATOM 0 HB3 GLN A 68 6.432 -7.971 -5.955 1.00 0.00 H new ATOM 0 HG2 GLN A 68 7.597 -10.067 -6.066 1.00 0.00 H new ATOM 0 HG3 GLN A 68 8.688 -8.811 -6.615 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.548 -8.296 -5.418 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.113 -9.329 -4.101 1.00 0.00 H new ATOM 812 N GLN A 69 7.441 -5.565 -6.909 1.00 0.00 N ATOM 813 CA GLN A 69 7.750 -4.897 -8.167 1.00 0.00 C ATOM 814 C GLN A 69 8.503 -3.593 -7.914 1.00 0.00 C ATOM 815 O GLN A 69 9.295 -3.147 -8.741 1.00 0.00 O ATOM 816 CB GLN A 69 6.454 -4.614 -8.931 1.00 0.00 C ATOM 817 CG GLN A 69 6.665 -4.010 -10.310 1.00 0.00 C ATOM 818 CD GLN A 69 5.360 -3.631 -10.986 1.00 0.00 C ATOM 819 OE1 GLN A 69 4.292 -4.348 -10.670 1.00 0.00 O flip ATOM 820 NE2 GLN A 69 5.313 -2.697 -11.785 1.00 0.00 N flip ATOM 0 H GLN A 69 6.452 -5.547 -6.661 1.00 0.00 H new ATOM 0 HA GLN A 69 8.387 -5.551 -8.763 1.00 0.00 H new ATOM 0 HB2 GLN A 69 5.896 -5.544 -9.035 1.00 0.00 H new ATOM 0 HB3 GLN A 69 5.837 -3.937 -8.340 1.00 0.00 H new ATOM 0 HG2 GLN A 69 7.295 -3.125 -10.223 1.00 0.00 H new ATOM 0 HG3 GLN A 69 7.201 -4.723 -10.937 1.00 0.00 H new ATOM 0 HE21 GLN A 69 6.158 -2.169 -12.002 1.00 0.00 H new ATOM 0 HE22 GLN A 69 4.429 -2.451 -12.230 1.00 0.00 H new ATOM 829 N SER A 70 8.249 -2.988 -6.763 1.00 0.00 N ATOM 830 CA SER A 70 8.904 -1.746 -6.388 1.00 0.00 C ATOM 831 C SER A 70 10.364 -2.001 -6.011 1.00 0.00 C ATOM 832 O SER A 70 11.166 -1.069 -5.929 1.00 0.00 O ATOM 833 CB SER A 70 8.162 -1.098 -5.216 1.00 0.00 C ATOM 834 OG SER A 70 8.627 0.219 -4.970 1.00 0.00 O ATOM 0 H SER A 70 7.589 -3.341 -6.069 1.00 0.00 H new ATOM 0 HA SER A 70 8.882 -1.069 -7.242 1.00 0.00 H new ATOM 0 HB2 SER A 70 7.093 -1.074 -5.430 1.00 0.00 H new ATOM 0 HB3 SER A 70 8.294 -1.705 -4.320 1.00 0.00 H new ATOM 0 HG SER A 70 8.385 0.487 -4.059 1.00 0.00 H new ATOM 840 N GLY A 71 10.696 -3.268 -5.779 1.00 0.00 N ATOM 841 CA GLY A 71 12.056 -3.631 -5.430 1.00 0.00 C ATOM 842 C GLY A 71 12.267 -3.674 -3.932 1.00 0.00 C ATOM 843 O GLY A 71 13.335 -4.063 -3.456 1.00 0.00 O ATOM 0 H GLY A 71 10.044 -4.051 -5.827 1.00 0.00 H new ATOM 0 HA2 GLY A 71 12.292 -4.606 -5.857 1.00 0.00 H new ATOM 0 HA3 GLY A 71 12.747 -2.914 -5.873 1.00 0.00 H new ATOM 847 N THR A 72 11.238 -3.290 -3.190 1.00 0.00 N ATOM 848 CA THR A 72 11.314 -3.239 -1.739 1.00 0.00 C ATOM 849 C THR A 72 11.133 -4.623 -1.129 1.00 0.00 C ATOM 850 O THR A 72 10.128 -4.910 -0.478 1.00 0.00 O ATOM 851 CB THR A 72 10.258 -2.270 -1.172 1.00 0.00 C ATOM 852 OG1 THR A 72 8.986 -2.529 -1.774 1.00 0.00 O ATOM 853 CG2 THR A 72 10.651 -0.832 -1.439 1.00 0.00 C ATOM 0 H THR A 72 10.336 -3.008 -3.573 1.00 0.00 H new ATOM 0 HA THR A 72 12.306 -2.874 -1.473 1.00 0.00 H new ATOM 0 HB THR A 72 10.196 -2.426 -0.095 1.00 0.00 H new ATOM 0 HG1 THR A 72 9.042 -3.340 -2.321 1.00 0.00 H new ATOM 0 HG21 THR A 72 9.892 -0.165 -1.030 1.00 0.00 H new ATOM 0 HG22 THR A 72 11.610 -0.623 -0.965 1.00 0.00 H new ATOM 0 HG23 THR A 72 10.734 -0.671 -2.514 1.00 0.00 H new ATOM 954 N LYS B 104 -1.449 13.849 4.183 1.00 0.00 N ATOM 955 CA LYS B 104 -1.573 14.425 2.848 1.00 0.00 C ATOM 956 C LYS B 104 -0.673 13.687 1.854 1.00 0.00 C ATOM 957 O LYS B 104 -1.066 13.426 0.717 1.00 0.00 O ATOM 958 CB LYS B 104 -1.220 15.918 2.883 1.00 0.00 C ATOM 959 CG LYS B 104 -1.287 16.595 1.524 1.00 0.00 C ATOM 960 CD LYS B 104 -2.691 16.546 0.935 1.00 0.00 C ATOM 961 CE LYS B 104 -3.646 17.496 1.644 1.00 0.00 C ATOM 962 NZ LYS B 104 -3.254 18.918 1.458 1.00 0.00 N ATOM 0 HA LYS B 104 -2.606 14.315 2.518 1.00 0.00 H new ATOM 0 HB2 LYS B 104 -1.900 16.427 3.566 1.00 0.00 H new ATOM 0 HB3 LYS B 104 -0.215 16.035 3.288 1.00 0.00 H new ATOM 0 HG2 LYS B 104 -0.969 17.633 1.619 1.00 0.00 H new ATOM 0 HG3 LYS B 104 -0.590 16.109 0.841 1.00 0.00 H new ATOM 0 HD2 LYS B 104 -2.648 16.800 -0.124 1.00 0.00 H new ATOM 0 HD3 LYS B 104 -3.076 15.529 1.003 1.00 0.00 H new ATOM 0 HE2 LYS B 104 -4.656 17.345 1.264 1.00 0.00 H new ATOM 0 HE3 LYS B 104 -3.667 17.262 2.708 1.00 0.00 H new ATOM 0 HZ1 LYS B 104 -4.063 19.533 1.680 1.00 0.00 H new ATOM 0 HZ2 LYS B 104 -2.462 19.146 2.092 1.00 0.00 H new ATOM 0 HZ3 LYS B 104 -2.963 19.072 0.472 1.00 0.00 H new ATOM 976 N PHE B 105 0.516 13.320 2.313 1.00 0.00 N ATOM 977 CA PHE B 105 1.506 12.638 1.483 1.00 0.00 C ATOM 978 C PHE B 105 1.019 11.250 1.092 1.00 0.00 C ATOM 979 O PHE B 105 1.376 10.735 0.039 1.00 0.00 O ATOM 980 CB PHE B 105 2.835 12.556 2.250 1.00 0.00 C ATOM 981 CG PHE B 105 3.972 11.936 1.487 1.00 0.00 C ATOM 982 CD1 PHE B 105 4.691 12.677 0.562 1.00 0.00 C ATOM 983 CD2 PHE B 105 4.314 10.606 1.681 1.00 0.00 C ATOM 984 CE1 PHE B 105 5.727 12.107 -0.152 1.00 0.00 C ATOM 985 CE2 PHE B 105 5.350 10.030 0.971 1.00 0.00 C ATOM 986 CZ PHE B 105 6.095 10.797 0.097 1.00 0.00 C ATOM 0 H PHE B 105 0.824 13.486 3.271 1.00 0.00 H new ATOM 0 HA PHE B 105 1.657 13.204 0.563 1.00 0.00 H new ATOM 0 HB2 PHE B 105 3.126 13.562 2.552 1.00 0.00 H new ATOM 0 HB3 PHE B 105 2.675 11.983 3.163 1.00 0.00 H new ATOM 0 HD1 PHE B 105 4.438 13.714 0.397 1.00 0.00 H new ATOM 0 HD2 PHE B 105 3.763 10.013 2.396 1.00 0.00 H new ATOM 0 HE1 PHE B 105 6.248 12.683 -0.903 1.00 0.00 H new ATOM 0 HE2 PHE B 105 5.577 8.982 1.099 1.00 0.00 H new ATOM 0 HZ PHE B 105 6.962 10.376 -0.390 1.00 0.00 H new ATOM 996 N PHE B 106 0.178 10.665 1.926 1.00 0.00 N ATOM 997 CA PHE B 106 -0.309 9.321 1.676 1.00 0.00 C ATOM 998 C PHE B 106 -1.577 9.339 0.828 1.00 0.00 C ATOM 999 O PHE B 106 -1.799 8.455 0.005 1.00 0.00 O ATOM 1000 CB PHE B 106 -0.566 8.596 2.999 1.00 0.00 C ATOM 1001 CG PHE B 106 0.677 8.379 3.815 1.00 0.00 C ATOM 1002 CD1 PHE B 106 0.832 9.004 5.040 1.00 0.00 C ATOM 1003 CD2 PHE B 106 1.689 7.549 3.359 1.00 0.00 C ATOM 1004 CE1 PHE B 106 1.969 8.806 5.799 1.00 0.00 C ATOM 1005 CE2 PHE B 106 2.832 7.348 4.112 1.00 0.00 C ATOM 1006 CZ PHE B 106 2.984 7.978 5.315 1.00 0.00 C ATOM 0 H PHE B 106 -0.180 11.097 2.778 1.00 0.00 H new ATOM 0 HA PHE B 106 0.459 8.784 1.119 1.00 0.00 H new ATOM 0 HB2 PHE B 106 -1.281 9.172 3.587 1.00 0.00 H new ATOM 0 HB3 PHE B 106 -1.028 7.631 2.791 1.00 0.00 H new ATOM 0 HD1 PHE B 106 0.053 9.656 5.408 1.00 0.00 H new ATOM 0 HD2 PHE B 106 1.584 7.054 2.405 1.00 0.00 H new ATOM 0 HE1 PHE B 106 2.072 9.288 6.760 1.00 0.00 H new ATOM 0 HE2 PHE B 106 3.607 6.690 3.748 1.00 0.00 H new ATOM 0 HZ PHE B 106 3.887 7.836 5.890 1.00 0.00 H new ATOM 1016 N GLN B 107 -2.398 10.358 1.020 1.00 0.00 N ATOM 1017 CA GLN B 107 -3.698 10.412 0.366 1.00 0.00 C ATOM 1018 C GLN B 107 -3.635 11.096 -0.999 1.00 0.00 C ATOM 1019 O GLN B 107 -4.217 10.602 -1.967 1.00 0.00 O ATOM 1020 CB GLN B 107 -4.707 11.116 1.270 1.00 0.00 C ATOM 1021 CG GLN B 107 -5.040 10.318 2.521 1.00 0.00 C ATOM 1022 CD GLN B 107 -5.993 11.045 3.446 1.00 0.00 C ATOM 1023 OE1 GLN B 107 -7.214 10.911 3.328 1.00 0.00 O ATOM 1024 NE2 GLN B 107 -5.446 11.811 4.375 1.00 0.00 N ATOM 0 H GLN B 107 -2.190 11.156 1.620 1.00 0.00 H new ATOM 0 HA GLN B 107 -4.020 9.385 0.192 1.00 0.00 H new ATOM 0 HB2 GLN B 107 -4.310 12.088 1.561 1.00 0.00 H new ATOM 0 HB3 GLN B 107 -5.623 11.301 0.709 1.00 0.00 H new ATOM 0 HG2 GLN B 107 -5.480 9.364 2.231 1.00 0.00 H new ATOM 0 HG3 GLN B 107 -4.119 10.094 3.059 1.00 0.00 H new ATOM 0 HE21 GLN B 107 -4.431 11.893 4.436 1.00 0.00 H new ATOM 0 HE22 GLN B 107 -6.039 12.320 5.030 1.00 0.00 H new ATOM 1033 N GLU B 108 -2.921 12.214 -1.082 1.00 0.00 N ATOM 1034 CA GLU B 108 -2.875 12.993 -2.317 1.00 0.00 C ATOM 1035 C GLU B 108 -2.116 12.246 -3.408 1.00 0.00 C ATOM 1036 O GLU B 108 -2.572 12.162 -4.548 1.00 0.00 O ATOM 1037 CB GLU B 108 -2.230 14.363 -2.070 1.00 0.00 C ATOM 1038 CG GLU B 108 -2.176 15.249 -3.308 1.00 0.00 C ATOM 1039 CD GLU B 108 -1.617 16.630 -3.026 1.00 0.00 C ATOM 1040 OE1 GLU B 108 -2.390 17.507 -2.585 1.00 0.00 O ATOM 1041 OE2 GLU B 108 -0.407 16.855 -3.261 1.00 0.00 O ATOM 0 H GLU B 108 -2.370 12.600 -0.316 1.00 0.00 H new ATOM 0 HA GLU B 108 -3.901 13.144 -2.653 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -2.786 14.880 -1.288 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -1.217 14.215 -1.696 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -1.564 14.764 -4.068 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -3.180 15.347 -3.722 1.00 0.00 H new ATOM 1048 N LEU B 109 -0.977 11.673 -3.048 1.00 0.00 N ATOM 1049 CA LEU B 109 -0.121 10.995 -4.015 1.00 0.00 C ATOM 1050 C LEU B 109 -0.726 9.666 -4.462 1.00 0.00 C ATOM 1051 O LEU B 109 -0.177 8.990 -5.324 1.00 0.00 O ATOM 1052 CB LEU B 109 1.284 10.761 -3.445 1.00 0.00 C ATOM 1053 CG LEU B 109 2.199 11.991 -3.373 1.00 0.00 C ATOM 1054 CD1 LEU B 109 1.696 13.001 -2.350 1.00 0.00 C ATOM 1055 CD2 LEU B 109 3.624 11.566 -3.046 1.00 0.00 C ATOM 0 H LEU B 109 -0.622 11.663 -2.092 1.00 0.00 H new ATOM 0 HA LEU B 109 -0.042 11.649 -4.884 1.00 0.00 H new ATOM 0 HB2 LEU B 109 1.182 10.350 -2.440 1.00 0.00 H new ATOM 0 HB3 LEU B 109 1.778 10.002 -4.051 1.00 0.00 H new ATOM 0 HG LEU B 109 2.188 12.476 -4.349 1.00 0.00 H new ATOM 0 HD11 LEU B 109 2.368 13.859 -2.325 1.00 0.00 H new ATOM 0 HD12 LEU B 109 0.695 13.332 -2.627 1.00 0.00 H new ATOM 0 HD13 LEU B 109 1.665 12.536 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU B 109 4.264 12.447 -2.997 1.00 0.00 H new ATOM 0 HD22 LEU B 109 3.639 11.053 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU B 109 3.990 10.894 -3.822 1.00 0.00 H new ATOM 1067 N PHE B 110 -1.844 9.282 -3.867 1.00 0.00 N ATOM 1068 CA PHE B 110 -2.492 8.035 -4.233 1.00 0.00 C ATOM 1069 C PHE B 110 -3.735 8.295 -5.086 1.00 0.00 C ATOM 1070 O PHE B 110 -4.396 7.358 -5.537 1.00 0.00 O ATOM 1071 CB PHE B 110 -2.857 7.223 -2.990 1.00 0.00 C ATOM 1072 CG PHE B 110 -2.845 5.740 -3.230 1.00 0.00 C ATOM 1073 CD1 PHE B 110 -3.981 5.099 -3.692 1.00 0.00 C ATOM 1074 CD2 PHE B 110 -1.709 4.986 -2.988 1.00 0.00 C ATOM 1075 CE1 PHE B 110 -3.985 3.738 -3.910 1.00 0.00 C ATOM 1076 CE2 PHE B 110 -1.706 3.622 -3.203 1.00 0.00 C ATOM 1077 CZ PHE B 110 -2.800 3.000 -3.682 1.00 0.00 C ATOM 0 H PHE B 110 -2.318 9.811 -3.135 1.00 0.00 H new ATOM 0 HA PHE B 110 -1.785 7.454 -4.826 1.00 0.00 H new ATOM 0 HB2 PHE B 110 -2.157 7.461 -2.189 1.00 0.00 H new ATOM 0 HB3 PHE B 110 -3.847 7.521 -2.646 1.00 0.00 H new ATOM 0 HD1 PHE B 110 -4.876 5.672 -3.884 1.00 0.00 H new ATOM 0 HD2 PHE B 110 -0.814 5.471 -2.627 1.00 0.00 H new ATOM 0 HE1 PHE B 110 -4.882 3.241 -4.251 1.00 0.00 H new ATOM 0 HE2 PHE B 110 -0.817 3.048 -2.985 1.00 0.00 H new ATOM 0 HZ PHE B 110 -2.773 1.941 -3.891 1.00 0.00 H new ATOM 1087 N ASP B 111 -4.070 9.566 -5.282 1.00 0.00 N ATOM 1088 CA ASP B 111 -5.267 9.922 -6.047 1.00 0.00 C ATOM 1089 C ASP B 111 -5.179 9.418 -7.483 1.00 0.00 C ATOM 1090 O ASP B 111 -5.963 8.562 -7.896 1.00 0.00 O ATOM 1091 CB ASP B 111 -5.501 11.434 -6.051 1.00 0.00 C ATOM 1092 CG ASP B 111 -6.705 11.815 -6.889 1.00 0.00 C ATOM 1093 OD1 ASP B 111 -6.519 12.343 -8.006 1.00 0.00 O ATOM 1094 OD2 ASP B 111 -7.842 11.574 -6.441 1.00 0.00 O ATOM 0 H ASP B 111 -3.539 10.361 -4.928 1.00 0.00 H new ATOM 0 HA ASP B 111 -6.110 9.438 -5.554 1.00 0.00 H new ATOM 0 HB2 ASP B 111 -5.645 11.782 -5.028 1.00 0.00 H new ATOM 0 HB3 ASP B 111 -4.615 11.938 -6.437 1.00 0.00 H new ATOM 1099 N SER B 112 -4.223 9.937 -8.238 1.00 0.00 N ATOM 1100 CA SER B 112 -4.051 9.537 -9.622 1.00 0.00 C ATOM 1101 C SER B 112 -2.599 9.713 -10.064 1.00 0.00 C ATOM 1102 O SER B 112 -2.087 10.851 -10.006 1.00 0.00 O ATOM 1103 CB SER B 112 -5.012 10.317 -10.533 1.00 0.00 C ATOM 1104 OG SER B 112 -5.134 11.677 -10.135 1.00 0.00 O ATOM 1105 OXT SER B 112 -1.975 8.708 -10.470 1.00 0.00 O ATOM 0 H SER B 112 -3.555 10.636 -7.913 1.00 0.00 H new ATOM 0 HA SER B 112 -4.294 8.478 -9.707 1.00 0.00 H new ATOM 0 HB2 SER B 112 -4.655 10.271 -11.562 1.00 0.00 H new ATOM 0 HB3 SER B 112 -5.994 9.844 -10.515 1.00 0.00 H new ATOM 0 HG SER B 112 -5.670 11.732 -9.317 1.00 0.00 H new