USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 468 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 33 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 36 MET CE :methyl -108:sc= -0.313 (180deg=-2.48!) USER MOD Set 2.1: A 22 TYR OH : rot -166:sc= 1.16 USER MOD Set 2.2: A 55 HIS : no HD1:sc= -0.162 K(o=1,f=-9.8!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -137:sc= -0.425 (180deg=-1.24) USER MOD Single : A 25 HIS : no HE2:sc= -4.33! C(o=-4.3!,f=-5.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -24:sc= 0.213 USER MOD Single : A 40 MET CE :methyl 139:sc= -3.95 (180deg=-6.72!) USER MOD Single : A 41 ASN : amide:sc= -0.692 K(o=-0.69,f=-1.5) USER MOD Single : A 43 GLN : amide:sc= -0.795 K(o=-0.8,f=-2.6!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 153:sc= -0.0189 (180deg=-1.21) USER MOD Single : A 56 GLN : amide:sc= -2.49! C(o=-2.5!,f=-3.7!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 170:sc= 0.486 USER MOD Single : A 64 GLN : amide:sc= -0.52 K(o=-0.52,f=-2.3!) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 179:sc= -8.03! (180deg=-8.14!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.762 4.244 -4.750 1.00 0.00 N ATOM 67 CA LEU A 8 8.673 3.190 -4.316 1.00 0.00 C ATOM 68 C LEU A 8 8.152 1.818 -4.729 1.00 0.00 C ATOM 69 O LEU A 8 7.106 1.704 -5.370 1.00 0.00 O ATOM 70 CB LEU A 8 8.861 3.243 -2.798 1.00 0.00 C ATOM 71 CG LEU A 8 7.589 3.013 -1.981 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.249 1.532 -1.927 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.750 3.576 -0.577 1.00 0.00 C ATOM 0 HA LEU A 8 9.636 3.353 -4.800 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.599 2.494 -2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.275 4.216 -2.532 1.00 0.00 H new ATOM 0 HG LEU A 8 6.767 3.535 -2.470 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.341 1.388 -1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.091 1.158 -2.939 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.071 0.987 -1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.836 3.404 -0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.585 3.081 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.945 4.647 -0.635 1.00 0.00 H new ATOM 85 N THR A 9 8.890 0.775 -4.359 1.00 0.00 N ATOM 86 CA THR A 9 8.505 -0.590 -4.691 1.00 0.00 C ATOM 87 C THR A 9 7.986 -1.330 -3.463 1.00 0.00 C ATOM 88 O THR A 9 8.437 -1.087 -2.344 1.00 0.00 O ATOM 89 CB THR A 9 9.686 -1.377 -5.290 1.00 0.00 C ATOM 90 OG1 THR A 9 9.294 -2.731 -5.543 1.00 0.00 O ATOM 91 CG2 THR A 9 10.881 -1.358 -4.349 1.00 0.00 C ATOM 0 H THR A 9 9.758 0.851 -3.829 1.00 0.00 H new ATOM 0 HA THR A 9 7.710 -0.522 -5.433 1.00 0.00 H new ATOM 0 HB THR A 9 9.973 -0.901 -6.227 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.050 -3.224 -5.925 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.703 -1.920 -4.793 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.195 -0.328 -4.181 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.603 -1.813 -3.398 1.00 0.00 H new ATOM 99 N VAL A 10 7.037 -2.235 -3.680 1.00 0.00 N ATOM 100 CA VAL A 10 6.458 -3.012 -2.590 1.00 0.00 C ATOM 101 C VAL A 10 7.512 -3.365 -1.547 1.00 0.00 C ATOM 102 O VAL A 10 7.204 -3.525 -0.367 1.00 0.00 O ATOM 103 CB VAL A 10 5.809 -4.309 -3.109 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.394 -5.199 -1.948 1.00 0.00 C ATOM 105 CG2 VAL A 10 4.617 -3.989 -3.999 1.00 0.00 C ATOM 0 H VAL A 10 6.653 -2.448 -4.600 1.00 0.00 H new ATOM 0 HA VAL A 10 5.690 -2.390 -2.130 1.00 0.00 H new ATOM 0 HB VAL A 10 6.544 -4.849 -3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.937 -6.111 -2.333 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.272 -5.456 -1.354 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.675 -4.670 -1.323 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.171 -4.917 -4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.878 -3.427 -3.429 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.948 -3.394 -4.850 1.00 0.00 H new ATOM 115 N GLY A 11 8.760 -3.486 -1.992 1.00 0.00 N ATOM 116 CA GLY A 11 9.841 -3.820 -1.084 1.00 0.00 C ATOM 117 C GLY A 11 10.207 -2.668 -0.169 1.00 0.00 C ATOM 118 O GLY A 11 10.236 -2.822 1.052 1.00 0.00 O ATOM 0 H GLY A 11 9.041 -3.359 -2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.552 -4.681 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.718 -4.115 -1.661 1.00 0.00 H new ATOM 122 N ASP A 12 10.488 -1.512 -0.759 1.00 0.00 N ATOM 123 CA ASP A 12 10.854 -0.329 0.011 1.00 0.00 C ATOM 124 C ASP A 12 9.902 -0.130 1.186 1.00 0.00 C ATOM 125 O ASP A 12 10.312 -0.179 2.346 1.00 0.00 O ATOM 126 CB ASP A 12 10.846 0.911 -0.884 1.00 0.00 C ATOM 127 CG ASP A 12 12.202 1.185 -1.504 1.00 0.00 C ATOM 128 OD1 ASP A 12 12.956 0.217 -1.735 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.510 2.369 -1.759 1.00 0.00 O ATOM 0 H ASP A 12 10.469 -1.369 -1.769 1.00 0.00 H new ATOM 0 HA ASP A 12 11.860 -0.478 0.403 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.108 0.780 -1.675 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.536 1.776 -0.298 1.00 0.00 H new ATOM 134 N TRP A 13 8.630 0.096 0.878 1.00 0.00 N ATOM 135 CA TRP A 13 7.619 0.304 1.909 1.00 0.00 C ATOM 136 C TRP A 13 7.638 -0.831 2.927 1.00 0.00 C ATOM 137 O TRP A 13 7.921 -0.616 4.105 1.00 0.00 O ATOM 138 CB TRP A 13 6.231 0.415 1.276 1.00 0.00 C ATOM 139 CG TRP A 13 5.166 -0.298 2.052 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.765 -0.032 3.330 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.367 -1.397 1.600 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.765 -0.899 3.700 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.502 -1.746 2.656 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.297 -2.120 0.406 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.582 -2.785 2.552 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.383 -3.151 0.304 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.535 -3.476 1.371 1.00 0.00 C ATOM 0 H TRP A 13 8.274 0.140 -0.077 1.00 0.00 H new ATOM 0 HA TRP A 13 7.850 1.235 2.427 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.963 1.468 1.188 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.267 0.009 0.265 1.00 0.00 H new ATOM 0 HD1 TRP A 13 5.174 0.746 3.958 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.295 -0.910 4.605 1.00 0.00 H new ATOM 0 HE3 TRP A 13 4.946 -1.877 -0.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.928 -3.037 3.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.321 -3.716 -0.614 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.831 -4.287 1.260 1.00 0.00 H new ATOM 158 N LEU A 14 7.335 -2.039 2.465 1.00 0.00 N ATOM 159 CA LEU A 14 7.318 -3.209 3.336 1.00 0.00 C ATOM 160 C LEU A 14 8.567 -3.255 4.210 1.00 0.00 C ATOM 161 O LEU A 14 8.514 -3.675 5.366 1.00 0.00 O ATOM 162 CB LEU A 14 7.216 -4.489 2.503 1.00 0.00 C ATOM 163 CG LEU A 14 5.832 -4.770 1.917 1.00 0.00 C ATOM 164 CD1 LEU A 14 5.891 -5.941 0.949 1.00 0.00 C ATOM 165 CD2 LEU A 14 4.829 -5.044 3.027 1.00 0.00 C ATOM 0 H LEU A 14 7.098 -2.234 1.492 1.00 0.00 H new ATOM 0 HA LEU A 14 6.445 -3.135 3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.935 -4.431 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.509 -5.334 3.126 1.00 0.00 H new ATOM 0 HG LEU A 14 5.504 -3.887 1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.897 -6.127 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.578 -5.707 0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.240 -6.830 1.474 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.850 -5.242 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.152 -5.911 3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.766 -4.176 3.683 1.00 0.00 H new ATOM 177 N ASP A 15 9.690 -2.820 3.650 1.00 0.00 N ATOM 178 CA ASP A 15 10.954 -2.810 4.377 1.00 0.00 C ATOM 179 C ASP A 15 10.861 -1.923 5.615 1.00 0.00 C ATOM 180 O ASP A 15 11.421 -2.243 6.664 1.00 0.00 O ATOM 181 CB ASP A 15 12.086 -2.325 3.470 1.00 0.00 C ATOM 182 CG ASP A 15 13.455 -2.689 4.008 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.607 -3.812 4.535 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.376 -1.853 3.901 1.00 0.00 O ATOM 0 H ASP A 15 9.751 -2.469 2.694 1.00 0.00 H new ATOM 0 HA ASP A 15 11.169 -3.830 4.697 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.962 -2.757 2.477 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.019 -1.243 3.357 1.00 0.00 H new ATOM 189 N SER A 16 10.152 -0.806 5.485 1.00 0.00 N ATOM 190 CA SER A 16 9.991 0.130 6.591 1.00 0.00 C ATOM 191 C SER A 16 9.396 -0.568 7.811 1.00 0.00 C ATOM 192 O SER A 16 9.809 -0.319 8.944 1.00 0.00 O ATOM 193 CB SER A 16 9.097 1.299 6.171 1.00 0.00 C ATOM 194 OG SER A 16 9.369 2.453 6.948 1.00 0.00 O ATOM 0 H SER A 16 9.680 -0.527 4.625 1.00 0.00 H new ATOM 0 HA SER A 16 10.976 0.513 6.858 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.255 1.521 5.116 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.050 1.019 6.284 1.00 0.00 H new ATOM 0 HG SER A 16 8.786 3.186 6.660 1.00 0.00 H new ATOM 200 N ILE A 17 8.425 -1.441 7.569 1.00 0.00 N ATOM 201 CA ILE A 17 7.774 -2.176 8.647 1.00 0.00 C ATOM 202 C ILE A 17 8.454 -3.519 8.886 1.00 0.00 C ATOM 203 O ILE A 17 7.903 -4.397 9.550 1.00 0.00 O ATOM 204 CB ILE A 17 6.283 -2.415 8.344 1.00 0.00 C ATOM 205 CG1 ILE A 17 6.112 -3.002 6.941 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.499 -1.118 8.480 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.742 -3.593 6.695 1.00 0.00 C ATOM 0 H ILE A 17 8.071 -1.657 6.637 1.00 0.00 H new ATOM 0 HA ILE A 17 7.861 -1.563 9.544 1.00 0.00 H new ATOM 0 HB ILE A 17 5.892 -3.131 9.067 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.299 -2.221 6.204 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.865 -3.774 6.785 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.447 -1.304 8.263 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.598 -0.738 9.497 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.890 -0.381 7.778 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.694 -3.990 5.681 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.559 -4.397 7.408 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.984 -2.819 6.818 1.00 0.00 H new ATOM 219 N ARG A 18 9.657 -3.672 8.342 1.00 0.00 N ATOM 220 CA ARG A 18 10.414 -4.908 8.496 1.00 0.00 C ATOM 221 C ARG A 18 9.621 -6.101 7.971 1.00 0.00 C ATOM 222 O ARG A 18 9.757 -7.218 8.470 1.00 0.00 O ATOM 223 CB ARG A 18 10.775 -5.130 9.967 1.00 0.00 C ATOM 224 CG ARG A 18 11.881 -4.216 10.467 1.00 0.00 C ATOM 225 CD ARG A 18 13.257 -4.768 10.128 1.00 0.00 C ATOM 226 NE ARG A 18 14.322 -3.825 10.456 1.00 0.00 N ATOM 227 CZ ARG A 18 15.611 -4.145 10.463 1.00 0.00 C ATOM 228 NH1 ARG A 18 15.993 -5.378 10.160 1.00 0.00 N ATOM 229 NH2 ARG A 18 16.521 -3.230 10.773 1.00 0.00 N ATOM 0 H ARG A 18 10.128 -2.955 7.791 1.00 0.00 H new ATOM 0 HA ARG A 18 11.330 -4.818 7.913 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.885 -4.977 10.578 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.082 -6.167 10.105 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.765 -3.227 10.024 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.793 -4.094 11.547 1.00 0.00 H new ATOM 0 HD2 ARG A 18 13.418 -5.699 10.671 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.300 -5.007 9.065 1.00 0.00 H new ATOM 0 HE ARG A 18 14.062 -2.868 10.693 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.296 -6.083 9.921 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.984 -5.621 10.166 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.231 -2.280 11.006 1.00 0.00 H new ATOM 0 HH22 ARG A 18 17.511 -3.476 10.778 1.00 0.00 H new ATOM 243 N MET A 19 8.792 -5.855 6.961 1.00 0.00 N ATOM 244 CA MET A 19 7.978 -6.910 6.368 1.00 0.00 C ATOM 245 C MET A 19 8.380 -7.156 4.917 1.00 0.00 C ATOM 246 O MET A 19 7.772 -7.971 4.224 1.00 0.00 O ATOM 247 CB MET A 19 6.495 -6.541 6.442 1.00 0.00 C ATOM 248 CG MET A 19 6.015 -6.234 7.851 1.00 0.00 C ATOM 249 SD MET A 19 6.814 -7.264 9.097 1.00 0.00 S ATOM 250 CE MET A 19 5.918 -8.802 8.889 1.00 0.00 C ATOM 0 H MET A 19 8.667 -4.936 6.537 1.00 0.00 H new ATOM 0 HA MET A 19 8.146 -7.826 6.934 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.313 -5.673 5.808 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.904 -7.362 6.036 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.207 -5.185 8.075 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.936 -6.379 7.903 1.00 0.00 H new ATOM 0 HE1 MET A 19 5.677 -9.218 9.867 1.00 0.00 H new ATOM 0 HE2 MET A 19 4.997 -8.615 8.337 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.535 -9.510 8.336 1.00 0.00 H new ATOM 260 N GLY A 20 9.409 -6.446 4.464 1.00 0.00 N ATOM 261 CA GLY A 20 9.874 -6.602 3.098 1.00 0.00 C ATOM 262 C GLY A 20 10.097 -8.054 2.724 1.00 0.00 C ATOM 263 O GLY A 20 10.138 -8.399 1.543 1.00 0.00 O ATOM 0 H GLY A 20 9.929 -5.766 5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.145 -6.162 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.805 -6.050 2.969 1.00 0.00 H new ATOM 267 N ARG A 21 10.243 -8.908 3.733 1.00 0.00 N ATOM 268 CA ARG A 21 10.466 -10.330 3.503 1.00 0.00 C ATOM 269 C ARG A 21 9.318 -10.939 2.704 1.00 0.00 C ATOM 270 O ARG A 21 9.493 -11.941 2.012 1.00 0.00 O ATOM 271 CB ARG A 21 10.620 -11.065 4.836 1.00 0.00 C ATOM 272 CG ARG A 21 9.308 -11.267 5.576 1.00 0.00 C ATOM 273 CD ARG A 21 9.517 -11.999 6.892 1.00 0.00 C ATOM 274 NE ARG A 21 10.207 -11.170 7.876 1.00 0.00 N ATOM 275 CZ ARG A 21 10.202 -11.420 9.181 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.548 -12.471 9.655 1.00 0.00 N ATOM 277 NH2 ARG A 21 10.854 -10.619 10.014 1.00 0.00 N ATOM 0 H ARG A 21 10.211 -8.639 4.716 1.00 0.00 H new ATOM 0 HA ARG A 21 11.384 -10.439 2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.078 -12.037 4.654 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.304 -10.505 5.473 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.844 -10.299 5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.619 -11.833 4.949 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.551 -12.308 7.292 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.094 -12.907 6.714 1.00 0.00 H new ATOM 0 HE ARG A 21 10.721 -10.354 7.543 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.047 -13.090 9.018 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.546 -12.661 10.657 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.360 -9.810 9.653 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.849 -10.812 11.016 1.00 0.00 H new ATOM 291 N TYR A 22 8.143 -10.326 2.806 1.00 0.00 N ATOM 292 CA TYR A 22 6.965 -10.809 2.096 1.00 0.00 C ATOM 293 C TYR A 22 6.822 -10.116 0.744 1.00 0.00 C ATOM 294 O TYR A 22 5.989 -10.500 -0.077 1.00 0.00 O ATOM 295 CB TYR A 22 5.708 -10.579 2.935 1.00 0.00 C ATOM 296 CG TYR A 22 5.545 -11.569 4.066 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.473 -12.934 3.816 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.463 -11.140 5.385 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.324 -13.843 4.846 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.315 -12.042 6.422 1.00 0.00 C ATOM 301 CZ TYR A 22 5.246 -13.392 6.147 1.00 0.00 C ATOM 302 OH TYR A 22 5.097 -14.293 7.176 1.00 0.00 O ATOM 0 H TYR A 22 7.982 -9.494 3.374 1.00 0.00 H new ATOM 0 HA TYR A 22 7.088 -11.878 1.925 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.736 -9.570 3.347 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.834 -10.634 2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.535 -13.291 2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.516 -10.084 5.604 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.269 -14.900 4.633 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.254 -11.692 7.442 1.00 0.00 H new ATOM 0 HH TYR A 22 4.836 -13.817 7.992 1.00 0.00 H new ATOM 312 N ARG A 23 7.641 -9.093 0.522 1.00 0.00 N ATOM 313 CA ARG A 23 7.606 -8.345 -0.729 1.00 0.00 C ATOM 314 C ARG A 23 7.565 -9.290 -1.927 1.00 0.00 C ATOM 315 O ARG A 23 6.836 -9.055 -2.891 1.00 0.00 O ATOM 316 CB ARG A 23 8.824 -7.426 -0.833 1.00 0.00 C ATOM 317 CG ARG A 23 10.073 -8.126 -1.344 1.00 0.00 C ATOM 318 CD ARG A 23 11.290 -7.216 -1.274 1.00 0.00 C ATOM 319 NE ARG A 23 12.408 -7.736 -2.057 1.00 0.00 N ATOM 320 CZ ARG A 23 13.254 -8.656 -1.608 1.00 0.00 C ATOM 321 NH1 ARG A 23 13.109 -9.156 -0.388 1.00 0.00 N ATOM 322 NH2 ARG A 23 14.247 -9.079 -2.379 1.00 0.00 N ATOM 0 H ARG A 23 8.336 -8.763 1.192 1.00 0.00 H new ATOM 0 HA ARG A 23 6.700 -7.739 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.586 -6.595 -1.497 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.032 -7.000 0.149 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.255 -9.025 -0.754 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.916 -8.447 -2.374 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.022 -6.224 -1.638 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.598 -7.101 -0.235 1.00 0.00 H new ATOM 0 HE ARG A 23 12.547 -7.373 -3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.346 -8.834 0.208 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.760 -9.863 -0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.362 -8.698 -3.318 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.896 -9.786 -2.033 1.00 0.00 H new ATOM 336 N ASP A 24 8.352 -10.358 -1.858 1.00 0.00 N ATOM 337 CA ASP A 24 8.405 -11.338 -2.936 1.00 0.00 C ATOM 338 C ASP A 24 7.030 -11.951 -3.182 1.00 0.00 C ATOM 339 O ASP A 24 6.699 -12.328 -4.307 1.00 0.00 O ATOM 340 CB ASP A 24 9.415 -12.438 -2.604 1.00 0.00 C ATOM 341 CG ASP A 24 10.762 -11.881 -2.188 1.00 0.00 C ATOM 342 OD1 ASP A 24 11.064 -10.726 -2.553 1.00 0.00 O ATOM 343 OD2 ASP A 24 11.514 -12.600 -1.497 1.00 0.00 O ATOM 0 H ASP A 24 8.962 -10.567 -1.067 1.00 0.00 H new ATOM 0 HA ASP A 24 8.722 -10.826 -3.844 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.019 -13.061 -1.802 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.544 -13.083 -3.473 1.00 0.00 H new ATOM 348 N HIS A 25 6.233 -12.048 -2.123 1.00 0.00 N ATOM 349 CA HIS A 25 4.893 -12.616 -2.224 1.00 0.00 C ATOM 350 C HIS A 25 3.988 -11.725 -3.070 1.00 0.00 C ATOM 351 O HIS A 25 3.403 -12.176 -4.055 1.00 0.00 O ATOM 352 CB HIS A 25 4.289 -12.801 -0.831 1.00 0.00 C ATOM 353 CG HIS A 25 5.127 -13.644 0.079 1.00 0.00 C ATOM 354 ND1 HIS A 25 4.640 -14.751 0.740 1.00 0.00 N ATOM 355 CD2 HIS A 25 6.429 -13.538 0.434 1.00 0.00 C ATOM 356 CE1 HIS A 25 5.605 -15.289 1.465 1.00 0.00 C ATOM 357 NE2 HIS A 25 6.702 -14.572 1.296 1.00 0.00 N ATOM 0 H HIS A 25 6.491 -11.741 -1.185 1.00 0.00 H new ATOM 0 HA HIS A 25 4.972 -13.589 -2.710 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.144 -11.822 -0.374 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.303 -13.256 -0.929 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.684 -15.101 0.679 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.124 -12.781 0.101 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.513 -16.165 2.089 1.00 0.00 H new ATOM 366 N PHE A 26 3.878 -10.460 -2.678 1.00 0.00 N ATOM 367 CA PHE A 26 3.042 -9.507 -3.400 1.00 0.00 C ATOM 368 C PHE A 26 3.263 -9.621 -4.906 1.00 0.00 C ATOM 369 O PHE A 26 2.310 -9.636 -5.684 1.00 0.00 O ATOM 370 CB PHE A 26 3.343 -8.080 -2.936 1.00 0.00 C ATOM 371 CG PHE A 26 2.556 -7.666 -1.725 1.00 0.00 C ATOM 372 CD1 PHE A 26 2.987 -8.005 -0.453 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.385 -6.937 -1.859 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.266 -7.625 0.663 1.00 0.00 C ATOM 375 CE2 PHE A 26 0.660 -6.554 -0.747 1.00 0.00 C ATOM 376 CZ PHE A 26 1.101 -6.899 0.516 1.00 0.00 C ATOM 0 H PHE A 26 4.356 -10.071 -1.865 1.00 0.00 H new ATOM 0 HA PHE A 26 1.999 -9.740 -3.185 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.407 -7.995 -2.715 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.131 -7.389 -3.752 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.897 -8.573 -0.332 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.035 -6.665 -2.844 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.614 -7.896 1.649 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.251 -5.985 -0.865 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.535 -6.601 1.387 1.00 0.00 H new ATOM 386 N ALA A 27 4.527 -9.701 -5.308 1.00 0.00 N ATOM 387 CA ALA A 27 4.874 -9.816 -6.719 1.00 0.00 C ATOM 388 C ALA A 27 4.171 -11.006 -7.362 1.00 0.00 C ATOM 389 O ALA A 27 3.840 -10.977 -8.548 1.00 0.00 O ATOM 390 CB ALA A 27 6.382 -9.939 -6.884 1.00 0.00 C ATOM 0 H ALA A 27 5.328 -9.688 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 27 4.537 -8.911 -7.225 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.626 -10.024 -7.943 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.867 -9.055 -6.470 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.734 -10.826 -6.358 1.00 0.00 H new ATOM 396 N ALA A 28 3.945 -12.051 -6.574 1.00 0.00 N ATOM 397 CA ALA A 28 3.280 -13.251 -7.067 1.00 0.00 C ATOM 398 C ALA A 28 1.786 -13.012 -7.255 1.00 0.00 C ATOM 399 O ALA A 28 1.189 -13.483 -8.222 1.00 0.00 O ATOM 400 CB ALA A 28 3.515 -14.414 -6.114 1.00 0.00 C ATOM 0 H ALA A 28 4.213 -12.091 -5.591 1.00 0.00 H new ATOM 0 HA ALA A 28 3.707 -13.500 -8.039 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.013 -15.303 -6.495 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.585 -14.608 -6.033 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.116 -14.165 -5.131 1.00 0.00 H new ATOM 406 N GLY A 29 1.187 -12.277 -6.323 1.00 0.00 N ATOM 407 CA GLY A 29 -0.234 -11.989 -6.405 1.00 0.00 C ATOM 408 C GLY A 29 -0.554 -10.943 -7.454 1.00 0.00 C ATOM 409 O GLY A 29 -1.715 -10.592 -7.656 1.00 0.00 O ATOM 0 H GLY A 29 1.660 -11.876 -5.513 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.775 -12.907 -6.635 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.588 -11.645 -5.433 1.00 0.00 H new ATOM 413 N GLY A 30 0.480 -10.442 -8.123 1.00 0.00 N ATOM 414 CA GLY A 30 0.282 -9.434 -9.148 1.00 0.00 C ATOM 415 C GLY A 30 0.465 -8.025 -8.618 1.00 0.00 C ATOM 416 O GLY A 30 0.063 -7.056 -9.261 1.00 0.00 O ATOM 0 H GLY A 30 1.451 -10.716 -7.973 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.985 -9.606 -9.963 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.720 -9.535 -9.564 1.00 0.00 H new ATOM 420 N TYR A 31 1.071 -7.912 -7.441 1.00 0.00 N ATOM 421 CA TYR A 31 1.302 -6.612 -6.823 1.00 0.00 C ATOM 422 C TYR A 31 2.796 -6.331 -6.686 1.00 0.00 C ATOM 423 O TYR A 31 3.477 -6.930 -5.853 1.00 0.00 O ATOM 424 CB TYR A 31 0.632 -6.550 -5.449 1.00 0.00 C ATOM 425 CG TYR A 31 -0.862 -6.774 -5.494 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.737 -5.716 -5.713 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.401 -8.043 -5.317 1.00 0.00 C ATOM 428 CE1 TYR A 31 -3.103 -5.916 -5.754 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.765 -8.252 -5.358 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.613 -7.185 -5.577 1.00 0.00 C ATOM 431 OH TYR A 31 -4.973 -7.389 -5.617 1.00 0.00 O ATOM 0 H TYR A 31 1.411 -8.705 -6.896 1.00 0.00 H new ATOM 0 HA TYR A 31 0.865 -5.849 -7.468 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.084 -7.300 -4.799 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.832 -5.577 -5.000 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.342 -4.721 -5.853 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.741 -8.880 -5.144 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.769 -5.083 -5.924 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.166 -9.245 -5.219 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.166 -8.339 -5.475 1.00 0.00 H new ATOM 441 N SER A 32 3.298 -5.417 -7.509 1.00 0.00 N ATOM 442 CA SER A 32 4.711 -5.058 -7.483 1.00 0.00 C ATOM 443 C SER A 32 4.890 -3.577 -7.164 1.00 0.00 C ATOM 444 O SER A 32 5.997 -3.121 -6.880 1.00 0.00 O ATOM 445 CB SER A 32 5.367 -5.385 -8.826 1.00 0.00 C ATOM 446 OG SER A 32 6.752 -5.089 -8.802 1.00 0.00 O ATOM 0 H SER A 32 2.747 -4.911 -8.203 1.00 0.00 H new ATOM 0 HA SER A 32 5.194 -5.641 -6.699 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.221 -6.440 -9.058 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.884 -4.814 -9.619 1.00 0.00 H new ATOM 0 HG SER A 32 6.931 -4.415 -8.113 1.00 0.00 H new ATOM 452 N SER A 33 3.791 -2.830 -7.215 1.00 0.00 N ATOM 453 CA SER A 33 3.825 -1.399 -6.936 1.00 0.00 C ATOM 454 C SER A 33 2.958 -1.061 -5.727 1.00 0.00 C ATOM 455 O SER A 33 2.131 -1.864 -5.298 1.00 0.00 O ATOM 456 CB SER A 33 3.351 -0.609 -8.156 1.00 0.00 C ATOM 457 OG SER A 33 4.066 -0.988 -9.319 1.00 0.00 O ATOM 0 H SER A 33 2.866 -3.192 -7.447 1.00 0.00 H new ATOM 0 HA SER A 33 4.855 -1.122 -6.711 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.285 -0.777 -8.310 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.483 0.458 -7.976 1.00 0.00 H new ATOM 0 HG SER A 33 3.743 -0.470 -10.085 1.00 0.00 H new ATOM 463 N LEU A 34 3.153 0.136 -5.183 1.00 0.00 N ATOM 464 CA LEU A 34 2.389 0.583 -4.024 1.00 0.00 C ATOM 465 C LEU A 34 0.982 1.009 -4.431 1.00 0.00 C ATOM 466 O LEU A 34 0.006 0.695 -3.751 1.00 0.00 O ATOM 467 CB LEU A 34 3.107 1.744 -3.332 1.00 0.00 C ATOM 468 CG LEU A 34 4.187 1.333 -2.331 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.615 1.268 -0.924 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.794 -0.005 -2.723 1.00 0.00 C ATOM 0 H LEU A 34 3.834 0.814 -5.526 1.00 0.00 H new ATOM 0 HA LEU A 34 2.308 -0.252 -3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.562 2.376 -4.095 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.366 2.353 -2.814 1.00 0.00 H new ATOM 0 HG LEU A 34 4.975 2.086 -2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.399 0.974 -0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.228 2.247 -0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.808 0.536 -0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.561 -0.282 -2.000 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.015 -0.768 -2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.241 0.075 -3.714 1.00 0.00 H new ATOM 482 N GLY A 35 0.887 1.727 -5.546 1.00 0.00 N ATOM 483 CA GLY A 35 -0.405 2.185 -6.024 1.00 0.00 C ATOM 484 C GLY A 35 -1.447 1.085 -6.023 1.00 0.00 C ATOM 485 O GLY A 35 -2.582 1.297 -5.597 1.00 0.00 O ATOM 0 H GLY A 35 1.680 1.999 -6.126 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.750 3.008 -5.398 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.297 2.577 -7.035 1.00 0.00 H new ATOM 489 N MET A 36 -1.062 -0.094 -6.502 1.00 0.00 N ATOM 490 CA MET A 36 -1.973 -1.231 -6.555 1.00 0.00 C ATOM 491 C MET A 36 -2.102 -1.889 -5.184 1.00 0.00 C ATOM 492 O MET A 36 -3.102 -2.543 -4.890 1.00 0.00 O ATOM 493 CB MET A 36 -1.485 -2.256 -7.581 1.00 0.00 C ATOM 494 CG MET A 36 -0.056 -2.719 -7.345 1.00 0.00 C ATOM 495 SD MET A 36 0.613 -3.644 -8.740 1.00 0.00 S ATOM 496 CE MET A 36 0.606 -2.387 -10.015 1.00 0.00 C ATOM 0 H MET A 36 -0.126 -0.286 -6.859 1.00 0.00 H new ATOM 0 HA MET A 36 -2.954 -0.864 -6.857 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.147 -3.122 -7.561 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.558 -1.823 -8.578 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.576 -1.852 -7.152 1.00 0.00 H new ATOM 0 HG3 MET A 36 -0.023 -3.342 -6.451 1.00 0.00 H new ATOM 0 HE1 MET A 36 -0.180 -2.606 -10.738 1.00 0.00 H new ATOM 0 HE2 MET A 36 0.422 -1.412 -9.564 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.572 -2.376 -10.521 1.00 0.00 H new ATOM 506 N VAL A 37 -1.083 -1.710 -4.349 1.00 0.00 N ATOM 507 CA VAL A 37 -1.083 -2.285 -3.010 1.00 0.00 C ATOM 508 C VAL A 37 -1.994 -1.499 -2.074 1.00 0.00 C ATOM 509 O VAL A 37 -2.554 -2.051 -1.127 1.00 0.00 O ATOM 510 CB VAL A 37 0.337 -2.321 -2.414 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.279 -2.435 -0.899 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.137 -3.469 -3.013 1.00 0.00 C ATOM 0 H VAL A 37 -0.247 -1.171 -4.577 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.456 -3.305 -3.104 1.00 0.00 H new ATOM 0 HB VAL A 37 0.840 -1.387 -2.664 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.292 -2.459 -0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.254 -1.577 -0.490 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.243 -3.351 -0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.138 -3.480 -2.581 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.638 -4.413 -2.795 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.209 -3.338 -4.093 1.00 0.00 H new ATOM 522 N LEU A 38 -2.139 -0.207 -2.346 1.00 0.00 N ATOM 523 CA LEU A 38 -2.984 0.657 -1.528 1.00 0.00 C ATOM 524 C LEU A 38 -4.454 0.282 -1.681 1.00 0.00 C ATOM 525 O LEU A 38 -5.272 0.567 -0.806 1.00 0.00 O ATOM 526 CB LEU A 38 -2.776 2.123 -1.916 1.00 0.00 C ATOM 527 CG LEU A 38 -1.695 2.855 -1.121 1.00 0.00 C ATOM 528 CD1 LEU A 38 -0.529 1.925 -0.823 1.00 0.00 C ATOM 529 CD2 LEU A 38 -1.217 4.084 -1.879 1.00 0.00 C ATOM 0 H LEU A 38 -1.683 0.266 -3.126 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.700 0.520 -0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.522 2.170 -2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.720 2.654 -1.791 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.125 3.180 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.231 2.464 -0.256 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.882 1.075 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.099 1.569 -1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.448 4.593 -1.299 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.804 3.780 -2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.056 4.761 -2.041 1.00 0.00 H new ATOM 541 N ARG A 39 -4.782 -0.360 -2.798 1.00 0.00 N ATOM 542 CA ARG A 39 -6.154 -0.773 -3.066 1.00 0.00 C ATOM 543 C ARG A 39 -6.366 -2.235 -2.684 1.00 0.00 C ATOM 544 O ARG A 39 -7.374 -2.842 -3.047 1.00 0.00 O ATOM 545 CB ARG A 39 -6.492 -0.567 -4.544 1.00 0.00 C ATOM 546 CG ARG A 39 -5.764 -1.523 -5.474 1.00 0.00 C ATOM 547 CD ARG A 39 -6.417 -1.572 -6.846 1.00 0.00 C ATOM 548 NE ARG A 39 -6.211 -2.859 -7.506 1.00 0.00 N ATOM 549 CZ ARG A 39 -6.717 -3.165 -8.695 1.00 0.00 C ATOM 550 NH1 ARG A 39 -7.455 -2.281 -9.352 1.00 0.00 N ATOM 551 NH2 ARG A 39 -6.484 -4.357 -9.230 1.00 0.00 N ATOM 0 H ARG A 39 -4.117 -0.605 -3.531 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.817 -0.157 -2.459 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.567 -0.687 -4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.247 0.457 -4.825 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.724 -1.212 -5.576 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.757 -2.522 -5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.486 -1.383 -6.745 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.010 -0.776 -7.470 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.647 -3.561 -7.027 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.635 -1.364 -8.944 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.843 -2.518 -10.265 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.916 -5.039 -8.728 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.873 -4.591 -10.143 1.00 0.00 H new ATOM 565 N MET A 40 -5.410 -2.794 -1.950 1.00 0.00 N ATOM 566 CA MET A 40 -5.493 -4.185 -1.519 1.00 0.00 C ATOM 567 C MET A 40 -6.080 -4.284 -0.114 1.00 0.00 C ATOM 568 O MET A 40 -6.431 -3.274 0.494 1.00 0.00 O ATOM 569 CB MET A 40 -4.108 -4.835 -1.552 1.00 0.00 C ATOM 570 CG MET A 40 -3.760 -5.457 -2.895 1.00 0.00 C ATOM 571 SD MET A 40 -2.214 -6.383 -2.852 1.00 0.00 S ATOM 572 CE MET A 40 -2.491 -7.439 -1.432 1.00 0.00 C ATOM 0 H MET A 40 -4.569 -2.306 -1.641 1.00 0.00 H new ATOM 0 HA MET A 40 -6.152 -4.714 -2.208 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.358 -4.085 -1.303 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.058 -5.604 -0.781 1.00 0.00 H new ATOM 0 HG2 MET A 40 -4.568 -6.120 -3.204 1.00 0.00 H new ATOM 0 HG3 MET A 40 -3.688 -4.671 -3.647 1.00 0.00 H new ATOM 0 HE1 MET A 40 -2.117 -8.440 -1.645 1.00 0.00 H new ATOM 0 HE2 MET A 40 -1.966 -7.032 -0.568 1.00 0.00 H new ATOM 0 HE3 MET A 40 -3.559 -7.489 -1.218 1.00 0.00 H new ATOM 582 N ASN A 41 -6.184 -5.508 0.393 1.00 0.00 N ATOM 583 CA ASN A 41 -6.731 -5.739 1.726 1.00 0.00 C ATOM 584 C ASN A 41 -6.486 -7.177 2.173 1.00 0.00 C ATOM 585 O ASN A 41 -6.166 -8.044 1.360 1.00 0.00 O ATOM 586 CB ASN A 41 -8.230 -5.435 1.744 1.00 0.00 C ATOM 587 CG ASN A 41 -8.908 -5.787 0.434 1.00 0.00 C ATOM 588 OD1 ASN A 41 -9.292 -6.935 0.209 1.00 0.00 O ATOM 589 ND2 ASN A 41 -9.057 -4.797 -0.439 1.00 0.00 N ATOM 0 H ASN A 41 -5.897 -6.355 -0.098 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.223 -5.070 2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.701 -5.991 2.554 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.381 -4.376 1.955 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.505 -4.973 -1.338 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -8.723 -3.861 -0.210 1.00 0.00 H new ATOM 596 N ALA A 42 -6.639 -7.422 3.470 1.00 0.00 N ATOM 597 CA ALA A 42 -6.437 -8.754 4.025 1.00 0.00 C ATOM 598 C ALA A 42 -6.852 -9.832 3.028 1.00 0.00 C ATOM 599 O ALA A 42 -6.175 -10.850 2.885 1.00 0.00 O ATOM 600 CB ALA A 42 -7.213 -8.908 5.324 1.00 0.00 C ATOM 0 H ALA A 42 -6.902 -6.715 4.156 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.374 -8.877 4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.053 -9.908 5.727 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.867 -8.167 6.044 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.276 -8.760 5.133 1.00 0.00 H new ATOM 606 N GLN A 43 -7.967 -9.601 2.343 1.00 0.00 N ATOM 607 CA GLN A 43 -8.471 -10.554 1.362 1.00 0.00 C ATOM 608 C GLN A 43 -7.422 -10.840 0.292 1.00 0.00 C ATOM 609 O GLN A 43 -7.158 -11.996 -0.038 1.00 0.00 O ATOM 610 CB GLN A 43 -9.748 -10.020 0.710 1.00 0.00 C ATOM 611 CG GLN A 43 -10.658 -11.111 0.169 1.00 0.00 C ATOM 612 CD GLN A 43 -11.087 -12.096 1.239 1.00 0.00 C ATOM 613 OE1 GLN A 43 -10.883 -11.864 2.431 1.00 0.00 O ATOM 614 NE2 GLN A 43 -11.685 -13.204 0.818 1.00 0.00 N ATOM 0 H GLN A 43 -8.538 -8.763 2.449 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.698 -11.485 1.881 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -10.299 -9.428 1.441 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.477 -9.348 -0.104 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -11.543 -10.654 -0.275 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -10.142 -11.647 -0.628 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.834 -13.356 -0.180 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.996 -13.904 1.492 1.00 0.00 H new ATOM 623 N ASP A 44 -6.829 -9.781 -0.246 1.00 0.00 N ATOM 624 CA ASP A 44 -5.808 -9.918 -1.278 1.00 0.00 C ATOM 625 C ASP A 44 -4.462 -10.294 -0.665 1.00 0.00 C ATOM 626 O ASP A 44 -3.750 -11.153 -1.185 1.00 0.00 O ATOM 627 CB ASP A 44 -5.675 -8.617 -2.071 1.00 0.00 C ATOM 628 CG ASP A 44 -6.833 -8.400 -3.025 1.00 0.00 C ATOM 629 OD1 ASP A 44 -7.115 -9.309 -3.833 1.00 0.00 O ATOM 630 OD2 ASP A 44 -7.457 -7.320 -2.964 1.00 0.00 O ATOM 0 H ASP A 44 -7.038 -8.817 0.015 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.115 -10.716 -1.954 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.616 -7.777 -1.379 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.742 -8.632 -2.634 1.00 0.00 H new ATOM 635 N VAL A 45 -4.120 -9.645 0.443 1.00 0.00 N ATOM 636 CA VAL A 45 -2.861 -9.911 1.127 1.00 0.00 C ATOM 637 C VAL A 45 -2.724 -11.390 1.471 1.00 0.00 C ATOM 638 O VAL A 45 -1.722 -12.024 1.140 1.00 0.00 O ATOM 639 CB VAL A 45 -2.738 -9.081 2.419 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.443 -9.413 3.146 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.817 -7.594 2.107 1.00 0.00 C ATOM 0 H VAL A 45 -4.698 -8.931 0.886 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.062 -9.625 0.443 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.571 -9.336 3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.374 -8.817 4.056 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.432 -10.472 3.404 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.595 -9.188 2.499 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.728 -7.023 3.031 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.006 -7.320 1.432 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.773 -7.372 1.634 1.00 0.00 H new ATOM 651 N ARG A 46 -3.737 -11.933 2.138 1.00 0.00 N ATOM 652 CA ARG A 46 -3.730 -13.338 2.528 1.00 0.00 C ATOM 653 C ARG A 46 -3.246 -14.218 1.379 1.00 0.00 C ATOM 654 O ARG A 46 -2.419 -15.108 1.572 1.00 0.00 O ATOM 655 CB ARG A 46 -5.129 -13.775 2.965 1.00 0.00 C ATOM 656 CG ARG A 46 -5.123 -14.867 4.022 1.00 0.00 C ATOM 657 CD ARG A 46 -4.665 -16.198 3.445 1.00 0.00 C ATOM 658 NE ARG A 46 -5.504 -16.629 2.331 1.00 0.00 N ATOM 659 CZ ARG A 46 -6.752 -17.060 2.474 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.303 -17.115 3.678 1.00 0.00 N ATOM 661 NH2 ARG A 46 -7.452 -17.435 1.411 1.00 0.00 N ATOM 0 H ARG A 46 -4.573 -11.421 2.420 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.043 -13.453 3.366 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.667 -12.909 3.352 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.679 -14.128 2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.464 -14.578 4.841 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.124 -14.976 4.440 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.632 -16.111 3.108 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.682 -16.957 4.227 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.110 -16.597 1.391 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.768 -16.826 4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.262 -17.446 3.785 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.032 -17.392 0.483 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.410 -17.766 1.522 1.00 0.00 H new ATOM 675 N ALA A 47 -3.768 -13.962 0.184 1.00 0.00 N ATOM 676 CA ALA A 47 -3.388 -14.730 -0.996 1.00 0.00 C ATOM 677 C ALA A 47 -1.873 -14.759 -1.167 1.00 0.00 C ATOM 678 O ALA A 47 -1.310 -15.754 -1.623 1.00 0.00 O ATOM 679 CB ALA A 47 -4.051 -14.152 -2.237 1.00 0.00 C ATOM 0 H ALA A 47 -4.455 -13.229 0.007 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.731 -15.755 -0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.759 -14.735 -3.111 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.134 -14.189 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.736 -13.117 -2.369 1.00 0.00 H new ATOM 685 N LEU A 48 -1.219 -13.663 -0.800 1.00 0.00 N ATOM 686 CA LEU A 48 0.232 -13.563 -0.914 1.00 0.00 C ATOM 687 C LEU A 48 0.920 -14.562 0.010 1.00 0.00 C ATOM 688 O LEU A 48 2.018 -15.036 -0.279 1.00 0.00 O ATOM 689 CB LEU A 48 0.693 -12.142 -0.582 1.00 0.00 C ATOM 690 CG LEU A 48 -0.048 -11.031 -1.326 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.688 -9.708 -1.183 1.00 0.00 C ATOM 692 CD2 LEU A 48 -0.216 -11.393 -2.794 1.00 0.00 C ATOM 0 H LEU A 48 -1.670 -12.831 -0.421 1.00 0.00 H new ATOM 0 HA LEU A 48 0.508 -13.797 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.578 -11.980 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.757 -12.060 -0.804 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.038 -10.922 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.145 -8.930 -1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.756 -9.442 -0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.691 -9.803 -1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.745 -10.591 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.765 -11.531 -3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.788 -12.317 -2.878 1.00 0.00 H new ATOM 704 N GLY A 49 0.266 -14.878 1.124 1.00 0.00 N ATOM 705 CA GLY A 49 0.830 -15.819 2.074 1.00 0.00 C ATOM 706 C GLY A 49 0.897 -15.254 3.479 1.00 0.00 C ATOM 707 O GLY A 49 0.832 -15.999 4.458 1.00 0.00 O ATOM 0 H GLY A 49 -0.644 -14.499 1.385 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.230 -16.729 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.832 -16.100 1.751 1.00 0.00 H new ATOM 711 N ILE A 50 1.029 -13.936 3.579 1.00 0.00 N ATOM 712 CA ILE A 50 1.105 -13.273 4.875 1.00 0.00 C ATOM 713 C ILE A 50 -0.209 -13.402 5.637 1.00 0.00 C ATOM 714 O ILE A 50 -1.163 -12.665 5.382 1.00 0.00 O ATOM 715 CB ILE A 50 1.454 -11.781 4.724 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.559 -11.596 3.682 1.00 0.00 C ATOM 717 CG2 ILE A 50 1.879 -11.198 6.064 1.00 0.00 C ATOM 718 CD1 ILE A 50 2.036 -11.375 2.280 1.00 0.00 C ATOM 0 H ILE A 50 1.086 -13.306 2.779 1.00 0.00 H new ATOM 0 HA ILE A 50 1.897 -13.768 5.437 1.00 0.00 H new ATOM 0 HB ILE A 50 0.566 -11.248 4.383 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.179 -10.746 3.968 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.203 -12.476 3.687 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.123 -10.143 5.941 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.064 -11.301 6.781 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.755 -11.732 6.432 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.874 -11.252 1.594 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.440 -12.235 1.974 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.416 -10.479 2.260 1.00 0.00 H new ATOM 730 N THR A 51 -0.253 -14.342 6.576 1.00 0.00 N ATOM 731 CA THR A 51 -1.450 -14.567 7.376 1.00 0.00 C ATOM 732 C THR A 51 -1.166 -14.363 8.860 1.00 0.00 C ATOM 733 O THR A 51 -2.066 -14.042 9.636 1.00 0.00 O ATOM 734 CB THR A 51 -2.010 -15.987 7.163 1.00 0.00 C ATOM 735 OG1 THR A 51 -1.022 -16.961 7.520 1.00 0.00 O ATOM 736 CG2 THR A 51 -2.431 -16.191 5.716 1.00 0.00 C ATOM 0 H THR A 51 0.527 -14.960 6.801 1.00 0.00 H new ATOM 0 HA THR A 51 -2.191 -13.839 7.047 1.00 0.00 H new ATOM 0 HB THR A 51 -2.886 -16.108 7.800 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.386 -17.861 7.384 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.823 -17.200 5.590 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.203 -15.467 5.456 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.569 -16.052 5.063 1.00 0.00 H new ATOM 744 N LEU A 52 0.091 -14.550 9.248 1.00 0.00 N ATOM 745 CA LEU A 52 0.494 -14.385 10.640 1.00 0.00 C ATOM 746 C LEU A 52 -0.094 -13.107 11.229 1.00 0.00 C ATOM 747 O LEU A 52 0.393 -12.009 10.966 1.00 0.00 O ATOM 748 CB LEU A 52 2.020 -14.357 10.751 1.00 0.00 C ATOM 749 CG LEU A 52 2.682 -15.725 10.917 1.00 0.00 C ATOM 750 CD1 LEU A 52 2.027 -16.502 12.048 1.00 0.00 C ATOM 751 CD2 LEU A 52 2.611 -16.512 9.617 1.00 0.00 C ATOM 0 H LEU A 52 0.848 -14.816 8.618 1.00 0.00 H new ATOM 0 HA LEU A 52 0.111 -15.234 11.206 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.425 -13.880 9.859 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.296 -13.731 11.600 1.00 0.00 H new ATOM 0 HG LEU A 52 3.731 -15.571 11.170 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.512 -17.473 12.151 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.129 -15.945 12.979 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.970 -16.646 11.826 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.087 -17.483 9.753 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.568 -16.655 9.335 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.127 -15.962 8.830 1.00 0.00 H new ATOM 763 N MET A 53 -1.146 -13.260 12.028 1.00 0.00 N ATOM 764 CA MET A 53 -1.800 -12.118 12.656 1.00 0.00 C ATOM 765 C MET A 53 -0.794 -11.011 12.953 1.00 0.00 C ATOM 766 O MET A 53 -1.079 -9.830 12.755 1.00 0.00 O ATOM 767 CB MET A 53 -2.498 -12.549 13.947 1.00 0.00 C ATOM 768 CG MET A 53 -3.872 -13.159 13.720 1.00 0.00 C ATOM 769 SD MET A 53 -3.793 -14.908 13.287 1.00 0.00 S ATOM 770 CE MET A 53 -4.428 -14.871 11.613 1.00 0.00 C ATOM 0 H MET A 53 -1.563 -14.163 12.255 1.00 0.00 H new ATOM 0 HA MET A 53 -2.545 -11.731 11.961 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.869 -13.273 14.466 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.597 -11.684 14.603 1.00 0.00 H new ATOM 0 HG2 MET A 53 -4.472 -13.039 14.622 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.380 -12.614 12.924 1.00 0.00 H new ATOM 0 HE1 MET A 53 -4.021 -15.711 11.051 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.515 -14.942 11.635 1.00 0.00 H new ATOM 0 HE3 MET A 53 -4.135 -13.937 11.133 1.00 0.00 H new ATOM 780 N GLY A 54 0.384 -11.400 13.431 1.00 0.00 N ATOM 781 CA GLY A 54 1.414 -10.428 13.749 1.00 0.00 C ATOM 782 C GLY A 54 1.913 -9.691 12.522 1.00 0.00 C ATOM 783 O GLY A 54 2.048 -8.467 12.536 1.00 0.00 O ATOM 0 H GLY A 54 0.644 -12.371 13.604 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.021 -9.708 14.467 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.251 -10.934 14.231 1.00 0.00 H new ATOM 787 N HIS A 55 2.191 -10.437 11.457 1.00 0.00 N ATOM 788 CA HIS A 55 2.680 -9.847 10.217 1.00 0.00 C ATOM 789 C HIS A 55 1.555 -9.132 9.474 1.00 0.00 C ATOM 790 O HIS A 55 1.647 -7.938 9.191 1.00 0.00 O ATOM 791 CB HIS A 55 3.294 -10.924 9.322 1.00 0.00 C ATOM 792 CG HIS A 55 4.252 -11.824 10.039 1.00 0.00 C ATOM 793 ND1 HIS A 55 4.763 -12.977 9.481 1.00 0.00 N ATOM 794 CD2 HIS A 55 4.793 -11.735 11.277 1.00 0.00 C ATOM 795 CE1 HIS A 55 5.576 -13.559 10.345 1.00 0.00 C ATOM 796 NE2 HIS A 55 5.612 -12.825 11.442 1.00 0.00 N ATOM 0 H HIS A 55 2.086 -11.451 11.429 1.00 0.00 H new ATOM 0 HA HIS A 55 3.447 -9.115 10.470 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.494 -11.527 8.892 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.812 -10.443 8.492 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.614 -10.953 12.000 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.119 -14.478 10.182 1.00 0.00 H new ATOM 0 HE2 HIS A 55 6.160 -13.034 12.277 1.00 0.00 H new ATOM 805 N GLN A 56 0.495 -9.872 9.162 1.00 0.00 N ATOM 806 CA GLN A 56 -0.646 -9.308 8.452 1.00 0.00 C ATOM 807 C GLN A 56 -0.986 -7.919 8.982 1.00 0.00 C ATOM 808 O GLN A 56 -1.241 -6.994 8.211 1.00 0.00 O ATOM 809 CB GLN A 56 -1.861 -10.228 8.584 1.00 0.00 C ATOM 810 CG GLN A 56 -1.960 -11.268 7.480 1.00 0.00 C ATOM 811 CD GLN A 56 -3.359 -11.831 7.331 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.179 -11.738 8.245 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.642 -12.418 6.174 1.00 0.00 N ATOM 0 H GLN A 56 0.403 -10.862 9.390 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.378 -9.219 7.399 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.818 -10.736 9.547 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.767 -9.622 8.583 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.651 -10.820 6.536 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.266 -12.082 7.690 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.933 -12.473 5.443 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.569 -12.814 6.016 1.00 0.00 H new ATOM 822 N LYS A 57 -0.987 -7.779 10.303 1.00 0.00 N ATOM 823 CA LYS A 57 -1.295 -6.503 10.938 1.00 0.00 C ATOM 824 C LYS A 57 -0.353 -5.409 10.444 1.00 0.00 C ATOM 825 O LYS A 57 -0.786 -4.304 10.118 1.00 0.00 O ATOM 826 CB LYS A 57 -1.193 -6.630 12.460 1.00 0.00 C ATOM 827 CG LYS A 57 -2.467 -7.135 13.115 1.00 0.00 C ATOM 828 CD LYS A 57 -2.482 -6.840 14.605 1.00 0.00 C ATOM 829 CE LYS A 57 -3.780 -7.300 15.251 1.00 0.00 C ATOM 830 NZ LYS A 57 -4.821 -6.235 15.226 1.00 0.00 N ATOM 0 H LYS A 57 -0.778 -8.534 10.956 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.315 -6.228 10.670 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.375 -7.307 12.706 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.939 -5.657 12.881 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.331 -6.667 12.642 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.558 -8.209 12.955 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.639 -7.338 15.084 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.353 -5.770 14.766 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.151 -8.183 14.731 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.587 -7.595 16.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.690 -6.588 15.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.477 -5.401 15.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.024 -5.971 14.241 1.00 0.00 H new ATOM 844 N LYS A 58 0.936 -5.725 10.390 1.00 0.00 N ATOM 845 CA LYS A 58 1.940 -4.771 9.933 1.00 0.00 C ATOM 846 C LYS A 58 1.649 -4.317 8.506 1.00 0.00 C ATOM 847 O LYS A 58 1.394 -3.137 8.260 1.00 0.00 O ATOM 848 CB LYS A 58 3.336 -5.392 10.007 1.00 0.00 C ATOM 849 CG LYS A 58 4.092 -5.041 11.277 1.00 0.00 C ATOM 850 CD LYS A 58 3.378 -5.564 12.513 1.00 0.00 C ATOM 851 CE LYS A 58 2.418 -4.530 13.081 1.00 0.00 C ATOM 852 NZ LYS A 58 2.021 -4.851 14.480 1.00 0.00 N ATOM 0 H LYS A 58 1.311 -6.635 10.657 1.00 0.00 H new ATOM 0 HA LYS A 58 1.902 -3.901 10.588 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.246 -6.476 9.935 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.917 -5.063 9.146 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.097 -5.461 11.231 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.201 -3.959 11.349 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.830 -6.472 12.261 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.112 -5.836 13.271 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.886 -3.546 13.053 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.528 -4.478 12.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.367 -4.123 14.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.552 -5.779 14.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.867 -4.876 15.084 1.00 0.00 H new ATOM 866 N ILE A 59 1.687 -5.259 7.571 1.00 0.00 N ATOM 867 CA ILE A 59 1.425 -4.956 6.170 1.00 0.00 C ATOM 868 C ILE A 59 0.089 -4.240 6.003 1.00 0.00 C ATOM 869 O ILE A 59 0.043 -3.069 5.628 1.00 0.00 O ATOM 870 CB ILE A 59 1.422 -6.232 5.308 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.760 -6.963 5.435 1.00 0.00 C ATOM 872 CG2 ILE A 59 1.135 -5.889 3.854 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.814 -8.264 4.665 1.00 0.00 C ATOM 0 H ILE A 59 1.897 -6.239 7.758 1.00 0.00 H new ATOM 0 HA ILE A 59 2.230 -4.302 5.833 1.00 0.00 H new ATOM 0 HB ILE A 59 0.633 -6.893 5.667 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.557 -6.308 5.083 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.956 -7.165 6.488 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.136 -6.801 3.258 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.160 -5.408 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.903 -5.211 3.482 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.791 -8.727 4.801 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.039 -8.937 5.033 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.650 -8.067 3.606 1.00 0.00 H new ATOM 885 N LEU A 60 -0.997 -4.952 6.286 1.00 0.00 N ATOM 886 CA LEU A 60 -2.335 -4.384 6.169 1.00 0.00 C ATOM 887 C LEU A 60 -2.407 -3.017 6.842 1.00 0.00 C ATOM 888 O LEU A 60 -2.808 -2.031 6.226 1.00 0.00 O ATOM 889 CB LEU A 60 -3.367 -5.327 6.791 1.00 0.00 C ATOM 890 CG LEU A 60 -3.788 -6.501 5.906 1.00 0.00 C ATOM 891 CD1 LEU A 60 -2.567 -7.263 5.415 1.00 0.00 C ATOM 892 CD2 LEU A 60 -4.728 -7.428 6.662 1.00 0.00 C ATOM 0 H LEU A 60 -0.977 -5.923 6.598 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.559 -4.259 5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.961 -5.721 7.723 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.255 -4.750 7.049 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.318 -6.106 5.039 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.886 -8.095 4.787 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.929 -6.595 4.836 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.010 -7.646 6.270 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.017 -8.258 6.017 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.223 -7.815 7.547 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.618 -6.876 6.964 1.00 0.00 H new ATOM 904 N GLY A 61 -2.016 -2.968 8.111 1.00 0.00 N ATOM 905 CA GLY A 61 -2.043 -1.718 8.848 1.00 0.00 C ATOM 906 C GLY A 61 -1.165 -0.654 8.219 1.00 0.00 C ATOM 907 O GLY A 61 -1.482 0.534 8.273 1.00 0.00 O ATOM 0 H GLY A 61 -1.681 -3.772 8.642 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.069 -1.353 8.901 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.715 -1.897 9.872 1.00 0.00 H new ATOM 911 N SER A 62 -0.057 -1.081 7.621 1.00 0.00 N ATOM 912 CA SER A 62 0.872 -0.157 6.984 1.00 0.00 C ATOM 913 C SER A 62 0.278 0.412 5.699 1.00 0.00 C ATOM 914 O SER A 62 0.544 1.557 5.333 1.00 0.00 O ATOM 915 CB SER A 62 2.196 -0.860 6.679 1.00 0.00 C ATOM 916 OG SER A 62 3.196 0.073 6.309 1.00 0.00 O ATOM 0 H SER A 62 0.218 -2.061 7.565 1.00 0.00 H new ATOM 0 HA SER A 62 1.056 0.666 7.674 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.524 -1.421 7.554 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.051 -1.581 5.874 1.00 0.00 H new ATOM 0 HG SER A 62 4.066 -0.376 6.276 1.00 0.00 H new ATOM 922 N ILE A 63 -0.528 -0.397 5.019 1.00 0.00 N ATOM 923 CA ILE A 63 -1.161 0.026 3.776 1.00 0.00 C ATOM 924 C ILE A 63 -2.291 1.014 4.042 1.00 0.00 C ATOM 925 O ILE A 63 -2.347 2.085 3.439 1.00 0.00 O ATOM 926 CB ILE A 63 -1.719 -1.177 2.992 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.583 -2.112 2.572 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.498 -0.700 1.775 1.00 0.00 C ATOM 929 CD1 ILE A 63 -1.062 -3.452 2.059 1.00 0.00 C ATOM 0 H ILE A 63 -0.758 -1.348 5.308 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.390 0.513 3.179 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.398 -1.731 3.640 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.009 -1.626 1.797 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.078 -2.273 3.424 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.886 -1.561 1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.327 -0.071 2.098 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.839 -0.126 1.123 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.203 -4.063 1.780 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.629 -3.959 2.840 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.699 -3.301 1.187 1.00 0.00 H new ATOM 941 N GLN A 64 -3.189 0.646 4.951 1.00 0.00 N ATOM 942 CA GLN A 64 -4.318 1.501 5.298 1.00 0.00 C ATOM 943 C GLN A 64 -3.866 2.945 5.497 1.00 0.00 C ATOM 944 O GLN A 64 -4.578 3.884 5.140 1.00 0.00 O ATOM 945 CB GLN A 64 -5.001 0.989 6.568 1.00 0.00 C ATOM 946 CG GLN A 64 -4.436 1.586 7.846 1.00 0.00 C ATOM 947 CD GLN A 64 -4.708 0.724 9.063 1.00 0.00 C ATOM 948 OE1 GLN A 64 -5.347 -0.324 8.965 1.00 0.00 O ATOM 949 NE2 GLN A 64 -4.223 1.161 10.219 1.00 0.00 N ATOM 0 H GLN A 64 -3.156 -0.237 5.460 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.030 1.472 4.473 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.066 1.212 6.513 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.905 -0.096 6.610 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -3.360 1.721 7.735 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -4.867 2.575 8.002 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.699 2.035 10.254 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -4.374 0.622 11.072 1.00 0.00 H new ATOM 958 N THR A 65 -2.678 3.115 6.069 1.00 0.00 N ATOM 959 CA THR A 65 -2.132 4.443 6.317 1.00 0.00 C ATOM 960 C THR A 65 -1.476 5.010 5.063 1.00 0.00 C ATOM 961 O THR A 65 -1.398 6.226 4.888 1.00 0.00 O ATOM 962 CB THR A 65 -1.099 4.422 7.459 1.00 0.00 C ATOM 963 OG1 THR A 65 -0.707 5.759 7.790 1.00 0.00 O ATOM 964 CG2 THR A 65 0.126 3.612 7.065 1.00 0.00 C ATOM 0 H THR A 65 -2.075 2.349 6.369 1.00 0.00 H new ATOM 0 HA THR A 65 -2.968 5.080 6.606 1.00 0.00 H new ATOM 0 HB THR A 65 -1.561 3.954 8.328 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.051 5.737 8.518 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.842 3.611 7.887 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.172 2.587 6.842 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.587 4.056 6.183 1.00 0.00 H new ATOM 972 N MET A 66 -1.006 4.122 4.194 1.00 0.00 N ATOM 973 CA MET A 66 -0.357 4.535 2.954 1.00 0.00 C ATOM 974 C MET A 66 -1.387 5.011 1.935 1.00 0.00 C ATOM 975 O MET A 66 -1.104 5.885 1.115 1.00 0.00 O ATOM 976 CB MET A 66 0.459 3.380 2.371 1.00 0.00 C ATOM 977 CG MET A 66 1.843 3.244 2.985 1.00 0.00 C ATOM 978 SD MET A 66 2.960 2.258 1.969 1.00 0.00 S ATOM 979 CE MET A 66 2.013 0.748 1.793 1.00 0.00 C ATOM 0 H MET A 66 -1.062 3.112 4.325 1.00 0.00 H new ATOM 0 HA MET A 66 0.313 5.364 3.182 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.088 2.449 2.518 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.560 3.524 1.295 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.271 4.236 3.131 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.756 2.787 3.971 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.565 0.042 1.172 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.841 0.310 2.776 1.00 0.00 H new ATOM 0 HE3 MET A 66 1.055 0.972 1.323 1.00 0.00 H new