USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 315 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 20 TYR OH : rot -120:sc= 0.142 USER MOD Set 1.2: A 29 GLN : amide:sc= -1.34! C(o=-1.2!,f=-11!) USER MOD Single : A 7 ASN : amide:sc= -0.48 X(o=-0.48,f=-0.39) USER MOD Single : A 9 TYR OH : rot -35:sc= -0.579! USER MOD Single : A 21 ASN : amide:sc= -5.71! C(o=-5.7!,f=-4!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.36 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 CYS SG : rot 69:sc= -1.02 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.75! C(o=-1.8!,f=-4.9!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -2.57! C(o=-2.6!,f=-5.9!) USER MOD Single : A 43 SER OG : rot 63:sc= 0.744 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.164) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.985 11.911 1.274 1.00 0.00 N ATOM 2 CA GLY A 6 -7.181 10.707 0.928 1.00 0.00 C ATOM 3 C GLY A 6 -7.942 9.468 1.391 1.00 0.00 C ATOM 4 O GLY A 6 -9.127 9.528 1.655 1.00 0.00 O ATOM 0 HA2 GLY A 6 -7.006 10.664 -0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.204 10.753 1.409 1.00 0.00 H new ATOM 8 N ASN A 7 -7.287 8.347 1.509 1.00 0.00 N ATOM 9 CA ASN A 7 -8.010 7.139 1.971 1.00 0.00 C ATOM 10 C ASN A 7 -7.042 6.126 2.552 1.00 0.00 C ATOM 11 O ASN A 7 -5.856 6.353 2.633 1.00 0.00 O ATOM 12 CB ASN A 7 -8.738 6.480 0.811 1.00 0.00 C ATOM 13 CG ASN A 7 -10.192 6.950 0.776 1.00 0.00 C ATOM 14 OD1 ASN A 7 -10.656 7.455 -0.227 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.937 6.807 1.838 1.00 0.00 N ATOM 0 H ASN A 7 -6.295 8.219 1.308 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.723 7.454 2.733 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.244 6.728 -0.128 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.699 5.396 0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.908 7.119 1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.548 6.383 2.680 1.00 0.00 H new ATOM 22 N PHE A 8 -7.551 4.994 2.929 1.00 0.00 N ATOM 23 CA PHE A 8 -6.677 3.930 3.493 1.00 0.00 C ATOM 24 C PHE A 8 -6.408 2.908 2.397 1.00 0.00 C ATOM 25 O PHE A 8 -7.272 2.629 1.589 1.00 0.00 O ATOM 26 CB PHE A 8 -7.388 3.248 4.663 1.00 0.00 C ATOM 27 CG PHE A 8 -7.311 4.129 5.887 1.00 0.00 C ATOM 28 CD1 PHE A 8 -6.146 4.150 6.664 1.00 0.00 C ATOM 29 CD2 PHE A 8 -8.406 4.923 6.245 1.00 0.00 C ATOM 30 CE1 PHE A 8 -6.077 4.968 7.799 1.00 0.00 C ATOM 31 CE2 PHE A 8 -8.337 5.739 7.380 1.00 0.00 C ATOM 32 CZ PHE A 8 -7.173 5.762 8.156 1.00 0.00 C ATOM 0 H PHE A 8 -8.541 4.755 2.872 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.741 4.360 3.850 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.430 3.056 4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.927 2.282 4.868 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.301 3.536 6.388 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.304 4.906 5.646 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.179 4.986 8.398 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.183 6.351 7.657 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.120 6.393 9.031 1.00 0.00 H new ATOM 42 N TYR A 9 -5.233 2.347 2.329 1.00 0.00 N ATOM 43 CA TYR A 9 -5.008 1.363 1.230 1.00 0.00 C ATOM 44 C TYR A 9 -4.208 0.148 1.673 1.00 0.00 C ATOM 45 O TYR A 9 -3.014 0.215 1.875 1.00 0.00 O ATOM 46 CB TYR A 9 -4.292 2.020 0.058 1.00 0.00 C ATOM 47 CG TYR A 9 -5.136 1.794 -1.162 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.322 0.492 -1.634 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.762 2.873 -1.796 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.141 0.266 -2.746 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.573 2.648 -2.912 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.766 1.346 -3.385 1.00 0.00 C ATOM 53 OH TYR A 9 -7.581 1.126 -4.476 1.00 0.00 O ATOM 0 H TYR A 9 -4.447 2.516 2.957 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.998 1.021 0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.156 3.086 0.239 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.299 1.590 -0.076 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.835 -0.337 -1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.619 3.877 -1.424 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.291 -0.739 -3.111 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.051 3.479 -3.409 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.223 0.384 -5.007 1.00 0.00 H new ATOM 63 N ALA A 10 -4.859 -0.984 1.750 1.00 0.00 N ATOM 64 CA ALA A 10 -4.138 -2.236 2.113 1.00 0.00 C ATOM 65 C ALA A 10 -3.416 -2.703 0.862 1.00 0.00 C ATOM 66 O ALA A 10 -3.941 -3.439 0.053 1.00 0.00 O ATOM 67 CB ALA A 10 -5.139 -3.300 2.574 1.00 0.00 C ATOM 0 H ALA A 10 -5.858 -1.093 1.577 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.435 -2.064 2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.604 -4.213 2.838 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.684 -2.934 3.444 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.842 -3.511 1.768 1.00 0.00 H new ATOM 73 N VAL A 11 -2.229 -2.209 0.674 1.00 0.00 N ATOM 74 CA VAL A 11 -1.468 -2.531 -0.554 1.00 0.00 C ATOM 75 C VAL A 11 -0.360 -3.543 -0.315 1.00 0.00 C ATOM 76 O VAL A 11 0.164 -3.678 0.773 1.00 0.00 O ATOM 77 CB VAL A 11 -0.832 -1.247 -1.049 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.229 -1.490 -2.419 1.00 0.00 C ATOM 79 CG2 VAL A 11 -1.895 -0.157 -1.126 1.00 0.00 C ATOM 0 H VAL A 11 -1.750 -1.589 1.327 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.160 -2.966 -1.275 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.047 -0.928 -0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.231 -0.571 -2.782 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.528 -2.272 -2.350 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.011 -1.802 -3.111 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.442 0.768 -1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.682 -0.464 -1.815 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.322 0.005 -0.136 1.00 0.00 H new ATOM 89 N ARG A 12 0.017 -4.232 -1.357 1.00 0.00 N ATOM 90 CA ARG A 12 1.115 -5.219 -1.239 1.00 0.00 C ATOM 91 C ARG A 12 1.904 -5.297 -2.558 1.00 0.00 C ATOM 92 O ARG A 12 2.806 -6.097 -2.699 1.00 0.00 O ATOM 93 CB ARG A 12 0.533 -6.592 -0.894 1.00 0.00 C ATOM 94 CG ARG A 12 1.656 -7.540 -0.467 1.00 0.00 C ATOM 95 CD ARG A 12 1.156 -8.983 -0.541 1.00 0.00 C ATOM 96 NE ARG A 12 1.935 -9.728 -1.571 1.00 0.00 N ATOM 97 CZ ARG A 12 3.167 -10.086 -1.330 1.00 0.00 C ATOM 98 NH1 ARG A 12 3.678 -9.927 -0.138 1.00 0.00 N ATOM 99 NH2 ARG A 12 3.892 -10.606 -2.283 1.00 0.00 N ATOM 0 H ARG A 12 -0.393 -4.150 -2.287 1.00 0.00 H new ATOM 0 HA ARG A 12 1.794 -4.905 -0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.198 -6.496 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.008 -7.001 -1.757 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.523 -7.410 -1.115 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.978 -7.306 0.548 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.262 -9.466 0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.095 -8.999 -0.790 1.00 0.00 H new ATOM 0 HE ARG A 12 1.504 -9.959 -2.466 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.114 -9.522 0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.641 -10.208 0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.496 -10.732 -3.214 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.855 -10.886 -2.096 1.00 0.00 H new ATOM 195 N GLY A 18 0.801 -3.258 3.558 1.00 0.00 N ATOM 196 CA GLY A 18 0.617 -2.172 4.562 1.00 0.00 C ATOM 197 C GLY A 18 -0.571 -1.304 4.161 1.00 0.00 C ATOM 198 O GLY A 18 -0.873 -1.149 2.995 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.451 -2.600 5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.520 -1.564 4.626 1.00 0.00 H new ATOM 202 N ILE A 19 -1.255 -0.742 5.118 1.00 0.00 N ATOM 203 CA ILE A 19 -2.421 0.098 4.783 1.00 0.00 C ATOM 204 C ILE A 19 -2.039 1.578 4.841 1.00 0.00 C ATOM 205 O ILE A 19 -1.695 2.102 5.882 1.00 0.00 O ATOM 206 CB ILE A 19 -3.585 -0.228 5.740 1.00 0.00 C ATOM 207 CG1 ILE A 19 -4.712 -0.845 4.939 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.151 1.013 6.423 1.00 0.00 C ATOM 209 CD1 ILE A 19 -5.010 -2.230 5.489 1.00 0.00 C ATOM 0 H ILE A 19 -1.052 -0.832 6.114 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.748 -0.117 3.766 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.193 -0.900 6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.602 -0.218 4.996 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.435 -0.909 3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.967 0.724 7.085 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.367 1.498 7.005 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.524 1.706 5.668 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.821 -2.682 4.918 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.119 -2.853 5.409 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.304 -2.150 6.536 1.00 0.00 H new ATOM 221 N TYR A 20 -2.119 2.260 3.731 1.00 0.00 N ATOM 222 CA TYR A 20 -1.788 3.707 3.733 1.00 0.00 C ATOM 223 C TYR A 20 -2.995 4.457 4.240 1.00 0.00 C ATOM 224 O TYR A 20 -3.978 3.865 4.639 1.00 0.00 O ATOM 225 CB TYR A 20 -1.510 4.199 2.322 1.00 0.00 C ATOM 226 CG TYR A 20 -0.449 3.339 1.675 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.849 3.325 2.201 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.755 2.560 0.552 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.839 2.535 1.607 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.236 1.768 -0.042 1.00 0.00 C ATOM 231 CZ TYR A 20 1.533 1.756 0.486 1.00 0.00 C ATOM 232 OH TYR A 20 2.509 0.976 -0.100 1.00 0.00 O ATOM 0 H TYR A 20 -2.398 1.877 2.828 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.908 3.868 4.355 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.425 4.169 1.730 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.182 5.238 2.348 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.086 3.925 3.067 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.755 2.570 0.144 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.839 2.526 2.014 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.000 1.167 -0.907 1.00 0.00 H new ATOM 0 HH TYR A 20 2.633 1.252 -1.032 1.00 0.00 H new ATOM 242 N ASN A 21 -2.925 5.752 4.233 1.00 0.00 N ATOM 243 CA ASN A 21 -4.045 6.562 4.724 1.00 0.00 C ATOM 244 C ASN A 21 -3.896 7.958 4.132 1.00 0.00 C ATOM 245 O ASN A 21 -3.712 8.931 4.835 1.00 0.00 O ATOM 246 CB ASN A 21 -3.893 6.605 6.220 1.00 0.00 C ATOM 247 CG ASN A 21 -4.772 7.706 6.815 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.284 8.587 7.496 1.00 0.00 O ATOM 249 ND2 ASN A 21 -6.056 7.696 6.584 1.00 0.00 N ATOM 0 H ASN A 21 -2.122 6.286 3.900 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.022 6.164 4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.168 5.641 6.647 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.850 6.783 6.481 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.650 8.427 6.975 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.466 6.957 6.013 1.00 0.00 H new ATOM 256 N THR A 22 -3.937 8.056 2.835 1.00 0.00 N ATOM 257 CA THR A 22 -3.758 9.372 2.197 1.00 0.00 C ATOM 258 C THR A 22 -4.308 9.353 0.776 1.00 0.00 C ATOM 259 O THR A 22 -4.550 8.311 0.203 1.00 0.00 O ATOM 260 CB THR A 22 -2.264 9.684 2.134 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.601 9.039 3.211 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.048 11.188 2.227 1.00 0.00 C ATOM 0 H THR A 22 -4.087 7.277 2.194 1.00 0.00 H new ATOM 0 HA THR A 22 -4.290 10.125 2.778 1.00 0.00 H new ATOM 0 HB THR A 22 -1.859 9.322 1.189 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.816 9.564 3.474 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.981 11.406 2.182 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.554 11.680 1.397 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.454 11.556 3.169 1.00 0.00 H new ATOM 270 N TRP A 23 -4.458 10.506 0.195 1.00 0.00 N ATOM 271 CA TRP A 23 -4.920 10.577 -1.212 1.00 0.00 C ATOM 272 C TRP A 23 -3.712 10.257 -2.084 1.00 0.00 C ATOM 273 O TRP A 23 -3.760 9.436 -2.978 1.00 0.00 O ATOM 274 CB TRP A 23 -5.414 11.990 -1.509 1.00 0.00 C ATOM 275 CG TRP A 23 -5.481 12.215 -2.986 1.00 0.00 C ATOM 276 CD1 TRP A 23 -4.991 13.300 -3.630 1.00 0.00 C ATOM 277 CD2 TRP A 23 -6.059 11.359 -4.010 1.00 0.00 C ATOM 278 NE1 TRP A 23 -5.235 13.163 -4.984 1.00 0.00 N ATOM 279 CE2 TRP A 23 -5.891 11.982 -5.269 1.00 0.00 C ATOM 280 CE3 TRP A 23 -6.708 10.113 -3.966 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -6.352 11.389 -6.445 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.174 9.513 -5.148 1.00 0.00 C ATOM 283 CH2 TRP A 23 -6.996 10.150 -6.385 1.00 0.00 C ATOM 0 H TRP A 23 -4.279 11.407 0.638 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.735 9.879 -1.402 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.399 12.139 -1.066 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.745 12.720 -1.053 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.491 14.136 -3.163 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.963 13.851 -5.687 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.849 9.614 -3.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.212 11.884 -7.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.672 8.556 -5.104 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.356 9.684 -7.290 1.00 0.00 H new ATOM 294 N ASN A 24 -2.619 10.916 -1.805 1.00 0.00 N ATOM 295 CA ASN A 24 -1.377 10.688 -2.574 1.00 0.00 C ATOM 296 C ASN A 24 -0.860 9.280 -2.296 1.00 0.00 C ATOM 297 O ASN A 24 -0.709 8.479 -3.196 1.00 0.00 O ATOM 298 CB ASN A 24 -0.321 11.714 -2.156 1.00 0.00 C ATOM 299 CG ASN A 24 -0.762 13.108 -2.603 1.00 0.00 C ATOM 300 OD1 ASN A 24 -0.856 13.379 -3.785 1.00 0.00 O ATOM 301 ND2 ASN A 24 -1.039 14.010 -1.703 1.00 0.00 N ATOM 0 H ASN A 24 -2.541 11.612 -1.064 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.583 10.795 -3.639 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.186 11.693 -1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.641 11.464 -2.603 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.335 14.943 -1.990 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.960 13.783 -0.712 1.00 0.00 H new ATOM 308 N GLU A 25 -0.601 8.966 -1.055 1.00 0.00 N ATOM 309 CA GLU A 25 -0.110 7.606 -0.726 1.00 0.00 C ATOM 310 C GLU A 25 -0.965 6.593 -1.480 1.00 0.00 C ATOM 311 O GLU A 25 -0.495 5.573 -1.935 1.00 0.00 O ATOM 312 CB GLU A 25 -0.259 7.373 0.776 1.00 0.00 C ATOM 313 CG GLU A 25 0.674 8.312 1.539 1.00 0.00 C ATOM 314 CD GLU A 25 2.075 8.258 0.924 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.856 7.422 1.350 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.344 9.056 0.041 1.00 0.00 O ATOM 0 H GLU A 25 -0.709 9.595 -0.259 1.00 0.00 H new ATOM 0 HA GLU A 25 0.937 7.500 -1.009 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.292 7.545 1.080 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.024 6.336 1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.289 9.331 1.503 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.716 8.024 2.590 1.00 0.00 H new ATOM 323 N CYS A 26 -2.223 6.881 -1.622 1.00 0.00 N ATOM 324 CA CYS A 26 -3.121 5.952 -2.347 1.00 0.00 C ATOM 325 C CYS A 26 -2.719 5.901 -3.814 1.00 0.00 C ATOM 326 O CYS A 26 -1.896 5.105 -4.223 1.00 0.00 O ATOM 327 CB CYS A 26 -4.560 6.446 -2.197 1.00 0.00 C ATOM 328 SG CYS A 26 -5.638 5.545 -3.339 1.00 0.00 S ATOM 0 H CYS A 26 -2.670 7.725 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.043 4.946 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.899 6.301 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.611 7.515 -2.402 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.729 4.304 -2.962 1.00 0.00 H new ATOM 334 N LYS A 27 -3.284 6.751 -4.597 1.00 0.00 N ATOM 335 CA LYS A 27 -2.951 6.792 -6.032 1.00 0.00 C ATOM 336 C LYS A 27 -1.440 6.652 -6.224 1.00 0.00 C ATOM 337 O LYS A 27 -0.977 5.913 -7.070 1.00 0.00 O ATOM 338 CB LYS A 27 -3.416 8.141 -6.526 1.00 0.00 C ATOM 339 CG LYS A 27 -4.779 8.002 -7.211 1.00 0.00 C ATOM 340 CD LYS A 27 -4.861 8.972 -8.391 1.00 0.00 C ATOM 341 CE LYS A 27 -3.876 8.544 -9.480 1.00 0.00 C ATOM 342 NZ LYS A 27 -4.561 8.560 -10.805 1.00 0.00 N ATOM 0 H LYS A 27 -3.979 7.436 -4.299 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.428 5.979 -6.579 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.488 8.839 -5.692 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.688 8.553 -7.225 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.920 6.978 -7.558 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.578 8.211 -6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.875 8.989 -8.791 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.633 9.985 -8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.018 9.216 -9.494 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.495 7.545 -9.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.891 8.269 -11.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.366 7.901 -10.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.904 9.521 -11.007 1.00 0.00 H new ATOM 356 N ASN A 28 -0.664 7.355 -5.442 1.00 0.00 N ATOM 357 CA ASN A 28 0.814 7.258 -5.582 1.00 0.00 C ATOM 358 C ASN A 28 1.232 5.790 -5.513 1.00 0.00 C ATOM 359 O ASN A 28 1.991 5.311 -6.332 1.00 0.00 O ATOM 360 CB ASN A 28 1.489 8.036 -4.448 1.00 0.00 C ATOM 361 CG ASN A 28 3.008 7.926 -4.586 1.00 0.00 C ATOM 362 OD1 ASN A 28 3.533 6.855 -4.819 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.742 8.996 -4.450 1.00 0.00 N ATOM 0 H ASN A 28 -0.991 7.990 -4.714 1.00 0.00 H new ATOM 0 HA ASN A 28 1.118 7.680 -6.540 1.00 0.00 H new ATOM 0 HB2 ASN A 28 1.185 9.082 -4.480 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.172 7.641 -3.483 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.756 8.933 -4.539 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.302 9.895 -4.254 1.00 0.00 H new ATOM 370 N GLN A 29 0.738 5.066 -4.545 1.00 0.00 N ATOM 371 CA GLN A 29 1.109 3.629 -4.433 1.00 0.00 C ATOM 372 C GLN A 29 0.422 2.837 -5.549 1.00 0.00 C ATOM 373 O GLN A 29 0.850 1.759 -5.912 1.00 0.00 O ATOM 374 CB GLN A 29 0.666 3.097 -3.070 1.00 0.00 C ATOM 375 CG GLN A 29 1.388 3.874 -1.968 1.00 0.00 C ATOM 376 CD GLN A 29 2.800 3.313 -1.784 1.00 0.00 C ATOM 377 OE1 GLN A 29 3.043 2.151 -2.038 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.749 4.100 -1.354 1.00 0.00 N ATOM 0 H GLN A 29 0.096 5.407 -3.830 1.00 0.00 H new ATOM 0 HA GLN A 29 2.189 3.519 -4.529 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.413 3.202 -2.958 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.893 2.034 -2.990 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.437 4.932 -2.227 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.832 3.800 -1.033 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.544 5.076 -1.141 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.695 3.739 -1.231 1.00 0.00 H new ATOM 387 N VAL A 30 -0.637 3.365 -6.098 1.00 0.00 N ATOM 388 CA VAL A 30 -1.348 2.645 -7.194 1.00 0.00 C ATOM 389 C VAL A 30 -1.929 3.660 -8.180 1.00 0.00 C ATOM 390 O VAL A 30 -3.105 3.967 -8.152 1.00 0.00 O ATOM 391 CB VAL A 30 -2.471 1.799 -6.597 1.00 0.00 C ATOM 392 CG1 VAL A 30 -1.865 0.598 -5.872 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.265 2.639 -5.598 1.00 0.00 C ATOM 0 H VAL A 30 -1.041 4.264 -5.836 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.649 1.996 -7.721 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.132 1.456 -7.393 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.663 -0.009 -5.444 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.292 -0.002 -6.578 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.208 0.947 -5.076 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.067 2.036 -5.172 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.603 2.979 -4.801 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.692 3.503 -6.107 1.00 0.00 H new ATOM 403 N ASP A 31 -1.111 4.184 -9.054 1.00 0.00 N ATOM 404 CA ASP A 31 -1.611 5.180 -10.045 1.00 0.00 C ATOM 405 C ASP A 31 -1.641 4.543 -11.432 1.00 0.00 C ATOM 406 O ASP A 31 -2.349 4.979 -12.318 1.00 0.00 O ATOM 407 CB ASP A 31 -0.681 6.394 -10.060 1.00 0.00 C ATOM 408 CG ASP A 31 -1.154 7.387 -11.124 1.00 0.00 C ATOM 409 OD1 ASP A 31 -1.185 7.013 -12.284 1.00 0.00 O ATOM 410 OD2 ASP A 31 -1.476 8.506 -10.759 1.00 0.00 O ATOM 0 H ASP A 31 -0.117 3.965 -9.124 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.617 5.497 -9.769 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.673 6.871 -9.080 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.341 6.080 -10.270 1.00 0.00 H new ATOM 415 N GLY A 32 -0.876 3.511 -11.618 1.00 0.00 N ATOM 416 CA GLY A 32 -0.845 2.824 -12.940 1.00 0.00 C ATOM 417 C GLY A 32 -1.170 1.344 -12.744 1.00 0.00 C ATOM 418 O GLY A 32 -0.556 0.479 -13.335 1.00 0.00 O ATOM 0 H GLY A 32 -0.265 3.108 -10.908 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.566 3.281 -13.618 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.138 2.935 -13.398 1.00 0.00 H new ATOM 422 N TYR A 33 -2.131 1.048 -11.914 1.00 0.00 N ATOM 423 CA TYR A 33 -2.498 -0.364 -11.670 1.00 0.00 C ATOM 424 C TYR A 33 -4.006 -0.546 -11.875 1.00 0.00 C ATOM 425 O TYR A 33 -4.798 -0.299 -10.987 1.00 0.00 O ATOM 426 CB TYR A 33 -2.116 -0.746 -10.238 1.00 0.00 C ATOM 427 CG TYR A 33 -0.650 -0.460 -10.018 1.00 0.00 C ATOM 428 CD1 TYR A 33 -0.208 0.861 -9.892 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.267 -1.516 -9.939 1.00 0.00 C ATOM 430 CE1 TYR A 33 1.150 1.130 -9.688 1.00 0.00 C ATOM 431 CE2 TYR A 33 1.625 -1.248 -9.736 1.00 0.00 C ATOM 432 CZ TYR A 33 2.067 0.075 -9.610 1.00 0.00 C ATOM 433 OH TYR A 33 3.407 0.339 -9.409 1.00 0.00 O ATOM 0 H TYR A 33 -2.679 1.733 -11.393 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.964 -1.008 -12.369 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.719 -0.182 -9.526 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.322 -1.802 -10.064 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.916 1.675 -9.952 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.074 -2.536 -10.035 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.490 2.150 -9.591 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.333 -2.062 -9.676 1.00 0.00 H new ATOM 0 HH TYR A 33 3.906 -0.504 -9.378 1.00 0.00 H new ATOM 443 N GLY A 34 -4.407 -0.973 -13.042 1.00 0.00 N ATOM 444 CA GLY A 34 -5.862 -1.166 -13.310 1.00 0.00 C ATOM 445 C GLY A 34 -6.432 -2.220 -12.359 1.00 0.00 C ATOM 446 O GLY A 34 -7.552 -2.114 -11.900 1.00 0.00 O ATOM 0 H GLY A 34 -3.789 -1.197 -13.822 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.393 -0.223 -13.181 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.012 -1.477 -14.344 1.00 0.00 H new ATOM 450 N GLY A 35 -5.673 -3.238 -12.060 1.00 0.00 N ATOM 451 CA GLY A 35 -6.175 -4.298 -11.140 1.00 0.00 C ATOM 452 C GLY A 35 -5.046 -4.739 -10.208 1.00 0.00 C ATOM 453 O GLY A 35 -4.757 -5.912 -10.077 1.00 0.00 O ATOM 0 H GLY A 35 -4.727 -3.382 -12.413 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.016 -3.921 -10.558 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.541 -5.149 -11.714 1.00 0.00 H new ATOM 457 N ALA A 36 -4.403 -3.806 -9.561 1.00 0.00 N ATOM 458 CA ALA A 36 -3.290 -4.165 -8.638 1.00 0.00 C ATOM 459 C ALA A 36 -3.825 -5.037 -7.500 1.00 0.00 C ATOM 460 O ALA A 36 -4.992 -5.369 -7.451 1.00 0.00 O ATOM 461 CB ALA A 36 -2.689 -2.886 -8.049 1.00 0.00 C ATOM 0 H ALA A 36 -4.601 -2.808 -9.632 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.527 -4.714 -9.190 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.874 -3.145 -7.373 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.307 -2.259 -8.855 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.458 -2.342 -7.500 1.00 0.00 H new ATOM 467 N ILE A 37 -2.976 -5.397 -6.575 1.00 0.00 N ATOM 468 CA ILE A 37 -3.429 -6.231 -5.426 1.00 0.00 C ATOM 469 C ILE A 37 -4.062 -5.317 -4.394 1.00 0.00 C ATOM 470 O ILE A 37 -4.925 -5.709 -3.637 1.00 0.00 O ATOM 471 CB ILE A 37 -2.218 -6.931 -4.793 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.666 -7.756 -3.570 1.00 0.00 C ATOM 473 CG2 ILE A 37 -1.184 -5.882 -4.374 1.00 0.00 C ATOM 474 CD1 ILE A 37 -2.974 -6.841 -2.374 1.00 0.00 C ATOM 0 H ILE A 37 -1.987 -5.149 -6.566 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.145 -6.979 -5.767 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.768 -7.605 -5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.551 -8.339 -3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.884 -8.465 -3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.324 -6.378 -3.924 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.861 -5.319 -5.250 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.630 -5.201 -3.649 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.288 -7.447 -1.524 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.080 -6.277 -2.108 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.773 -6.149 -2.641 1.00 0.00 H new ATOM 486 N TYR A 38 -3.596 -4.110 -4.354 1.00 0.00 N ATOM 487 CA TYR A 38 -4.093 -3.110 -3.372 1.00 0.00 C ATOM 488 C TYR A 38 -5.549 -3.365 -2.964 1.00 0.00 C ATOM 489 O TYR A 38 -6.365 -3.831 -3.734 1.00 0.00 O ATOM 490 CB TYR A 38 -3.944 -1.708 -3.966 1.00 0.00 C ATOM 491 CG TYR A 38 -4.967 -1.459 -5.060 1.00 0.00 C ATOM 492 CD1 TYR A 38 -5.554 -2.527 -5.756 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.323 -0.143 -5.383 1.00 0.00 C ATOM 494 CE1 TYR A 38 -6.491 -2.277 -6.765 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.263 0.105 -6.391 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.846 -0.961 -7.081 1.00 0.00 C ATOM 497 OH TYR A 38 -7.772 -0.715 -8.075 1.00 0.00 O ATOM 0 H TYR A 38 -2.869 -3.760 -4.978 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.493 -3.200 -2.466 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.062 -0.963 -3.179 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.939 -1.587 -4.371 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.282 -3.543 -5.513 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.871 0.683 -4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.940 -3.100 -7.300 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.537 1.121 -6.635 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.905 0.252 -8.166 1.00 0.00 H new ATOM 507 N LYS A 39 -5.867 -3.051 -1.734 1.00 0.00 N ATOM 508 CA LYS A 39 -7.251 -3.246 -1.219 1.00 0.00 C ATOM 509 C LYS A 39 -7.690 -1.947 -0.544 1.00 0.00 C ATOM 510 O LYS A 39 -7.487 -1.748 0.638 1.00 0.00 O ATOM 511 CB LYS A 39 -7.271 -4.381 -0.193 1.00 0.00 C ATOM 512 CG LYS A 39 -7.972 -5.602 -0.788 1.00 0.00 C ATOM 513 CD LYS A 39 -6.935 -6.493 -1.469 1.00 0.00 C ATOM 514 CE LYS A 39 -7.640 -7.486 -2.394 1.00 0.00 C ATOM 515 NZ LYS A 39 -7.488 -8.864 -1.846 1.00 0.00 N ATOM 0 H LYS A 39 -5.213 -2.661 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.923 -3.502 -2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.253 -4.640 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.787 -4.058 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.488 -6.157 -0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.728 -5.288 -1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.235 -5.883 -2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.353 -7.029 -0.719 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.696 -7.232 -2.482 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.215 -7.432 -3.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.967 -9.542 -2.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.478 -9.103 -1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.913 -8.910 -0.898 1.00 0.00 H new ATOM 529 N LYS A 40 -8.264 -1.053 -1.293 1.00 0.00 N ATOM 530 CA LYS A 40 -8.694 0.248 -0.713 1.00 0.00 C ATOM 531 C LYS A 40 -9.422 0.035 0.614 1.00 0.00 C ATOM 532 O LYS A 40 -9.957 -1.021 0.885 1.00 0.00 O ATOM 533 CB LYS A 40 -9.628 0.951 -1.696 1.00 0.00 C ATOM 534 CG LYS A 40 -9.172 2.394 -1.886 1.00 0.00 C ATOM 535 CD LYS A 40 -10.310 3.341 -1.505 1.00 0.00 C ATOM 536 CE LYS A 40 -11.486 3.142 -2.465 1.00 0.00 C ATOM 537 NZ LYS A 40 -12.595 4.068 -2.096 1.00 0.00 N ATOM 0 H LYS A 40 -8.456 -1.167 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.811 0.860 -0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.626 0.429 -2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.652 0.928 -1.322 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.296 2.594 -1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.877 2.560 -2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.628 3.150 -0.480 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.966 4.374 -1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.167 3.330 -3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.832 2.109 -2.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -13.393 3.932 -2.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -12.905 3.868 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.261 5.051 -2.158 1.00 0.00 H new ATOM 551 N PHE A 41 -9.444 1.046 1.442 1.00 0.00 N ATOM 552 CA PHE A 41 -10.135 0.927 2.753 1.00 0.00 C ATOM 553 C PHE A 41 -10.502 2.308 3.276 1.00 0.00 C ATOM 554 O PHE A 41 -9.920 3.311 2.901 1.00 0.00 O ATOM 555 CB PHE A 41 -9.228 0.240 3.752 1.00 0.00 C ATOM 556 CG PHE A 41 -9.683 -1.188 3.878 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.915 -1.464 4.478 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.896 -2.229 3.376 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.362 -2.782 4.580 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.341 -3.553 3.481 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.577 -3.829 4.083 1.00 0.00 C ATOM 0 H PHE A 41 -9.010 1.952 1.263 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.042 0.338 2.619 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.191 0.283 3.419 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.274 0.742 4.718 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.521 -0.657 4.863 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.947 -2.013 2.908 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.314 -2.994 5.043 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.733 -4.360 3.099 1.00 0.00 H new ATOM 0 HZ PHE A 41 -10.923 -4.849 4.163 1.00 0.00 H new ATOM 571 N ASN A 42 -11.468 2.362 4.142 1.00 0.00 N ATOM 572 CA ASN A 42 -11.898 3.663 4.703 1.00 0.00 C ATOM 573 C ASN A 42 -11.978 3.525 6.217 1.00 0.00 C ATOM 574 O ASN A 42 -12.917 3.966 6.849 1.00 0.00 O ATOM 575 CB ASN A 42 -13.269 3.989 4.140 1.00 0.00 C ATOM 576 CG ASN A 42 -13.822 5.247 4.812 1.00 0.00 C ATOM 577 OD1 ASN A 42 -13.134 5.899 5.570 1.00 0.00 O ATOM 578 ND2 ASN A 42 -15.048 5.621 4.561 1.00 0.00 N ATOM 0 H ASN A 42 -11.982 1.552 4.488 1.00 0.00 H new ATOM 0 HA ASN A 42 -11.197 4.457 4.446 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.203 4.141 3.063 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.947 3.151 4.303 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -15.426 6.460 5.002 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -15.628 5.074 3.924 1.00 0.00 H new ATOM 585 N SER A 43 -11.001 2.894 6.796 1.00 0.00 N ATOM 586 CA SER A 43 -11.006 2.695 8.263 1.00 0.00 C ATOM 587 C SER A 43 -9.873 1.743 8.623 1.00 0.00 C ATOM 588 O SER A 43 -10.008 0.540 8.520 1.00 0.00 O ATOM 589 CB SER A 43 -12.342 2.083 8.681 1.00 0.00 C ATOM 590 OG SER A 43 -13.129 3.070 9.336 1.00 0.00 O ATOM 0 H SER A 43 -10.193 2.505 6.310 1.00 0.00 H new ATOM 0 HA SER A 43 -10.870 3.647 8.777 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.870 1.703 7.806 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.174 1.236 9.346 1.00 0.00 H new ATOM 0 HG SER A 43 -13.333 3.795 8.709 1.00 0.00 H new ATOM 596 N TYR A 44 -8.755 2.275 9.035 1.00 0.00 N ATOM 597 CA TYR A 44 -7.595 1.410 9.399 1.00 0.00 C ATOM 598 C TYR A 44 -8.093 0.153 10.123 1.00 0.00 C ATOM 599 O TYR A 44 -7.476 -0.890 10.075 1.00 0.00 O ATOM 600 CB TYR A 44 -6.653 2.193 10.319 1.00 0.00 C ATOM 601 CG TYR A 44 -5.235 1.687 10.160 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.988 0.467 9.521 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.166 2.441 10.661 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.677 -0.001 9.382 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.853 1.973 10.522 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.608 0.752 9.883 1.00 0.00 C ATOM 607 OH TYR A 44 -1.314 0.290 9.746 1.00 0.00 O ATOM 0 H TYR A 44 -8.594 3.277 9.136 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.063 1.114 8.495 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.698 3.255 10.080 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.972 2.086 11.356 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.812 -0.115 9.134 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.354 3.383 11.154 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.489 -0.943 8.888 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.029 2.555 10.908 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.693 0.933 10.147 1.00 0.00 H new ATOM 617 N GLU A 45 -9.205 0.244 10.793 1.00 0.00 N ATOM 618 CA GLU A 45 -9.732 -0.943 11.517 1.00 0.00 C ATOM 619 C GLU A 45 -10.065 -2.066 10.528 1.00 0.00 C ATOM 620 O GLU A 45 -9.665 -3.199 10.709 1.00 0.00 O ATOM 621 CB GLU A 45 -10.997 -0.548 12.279 1.00 0.00 C ATOM 622 CG GLU A 45 -10.655 0.536 13.302 1.00 0.00 C ATOM 623 CD GLU A 45 -9.485 0.068 14.169 1.00 0.00 C ATOM 624 OE1 GLU A 45 -9.572 -1.023 14.707 1.00 0.00 O ATOM 625 OE2 GLU A 45 -8.521 0.809 14.279 1.00 0.00 O ATOM 0 H GLU A 45 -9.772 1.088 10.871 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.973 -1.299 12.214 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.754 -0.183 11.585 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.419 -1.418 12.782 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.395 1.464 12.792 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.523 0.748 13.927 1.00 0.00 H new ATOM 632 N GLN A 46 -10.795 -1.771 9.484 1.00 0.00 N ATOM 633 CA GLN A 46 -11.150 -2.825 8.509 1.00 0.00 C ATOM 634 C GLN A 46 -9.930 -3.160 7.671 1.00 0.00 C ATOM 635 O GLN A 46 -9.599 -4.310 7.454 1.00 0.00 O ATOM 636 CB GLN A 46 -12.280 -2.330 7.606 1.00 0.00 C ATOM 637 CG GLN A 46 -13.524 -2.040 8.448 1.00 0.00 C ATOM 638 CD GLN A 46 -14.652 -2.989 8.040 1.00 0.00 C ATOM 639 OE1 GLN A 46 -15.100 -2.968 6.910 1.00 0.00 O ATOM 640 NE2 GLN A 46 -15.135 -3.826 8.918 1.00 0.00 N ATOM 0 H GLN A 46 -11.158 -0.842 9.271 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.484 -3.718 9.038 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.968 -1.429 7.078 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.508 -3.080 6.849 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.296 -2.164 9.507 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.837 -1.005 8.308 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.759 -3.844 9.866 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.888 -4.462 8.656 1.00 0.00 H new ATOM 649 N ALA A 47 -9.257 -2.160 7.207 1.00 0.00 N ATOM 650 CA ALA A 47 -8.057 -2.392 6.389 1.00 0.00 C ATOM 651 C ALA A 47 -7.053 -3.215 7.197 1.00 0.00 C ATOM 652 O ALA A 47 -6.658 -4.300 6.804 1.00 0.00 O ATOM 653 CB ALA A 47 -7.465 -1.038 6.015 1.00 0.00 C ATOM 0 H ALA A 47 -9.492 -1.180 7.363 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.305 -2.941 5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.573 -1.187 5.407 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.198 -0.464 5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -7.200 -0.494 6.922 1.00 0.00 H new ATOM 659 N LYS A 48 -6.651 -2.719 8.333 1.00 0.00 N ATOM 660 CA LYS A 48 -5.684 -3.490 9.168 1.00 0.00 C ATOM 661 C LYS A 48 -6.360 -4.789 9.620 1.00 0.00 C ATOM 662 O LYS A 48 -5.710 -5.790 9.845 1.00 0.00 O ATOM 663 CB LYS A 48 -5.184 -2.645 10.362 1.00 0.00 C ATOM 664 CG LYS A 48 -5.683 -3.198 11.696 1.00 0.00 C ATOM 665 CD LYS A 48 -7.158 -2.866 11.819 1.00 0.00 C ATOM 666 CE LYS A 48 -7.860 -3.921 12.675 1.00 0.00 C ATOM 667 NZ LYS A 48 -7.246 -3.947 14.033 1.00 0.00 N ATOM 0 H LYS A 48 -6.946 -1.822 8.718 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.800 -3.739 8.582 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.094 -2.624 10.362 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.522 -1.615 10.246 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.530 -4.276 11.743 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.124 -2.761 12.523 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.282 -1.880 12.268 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.614 -2.825 10.830 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.924 -3.696 12.749 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.774 -4.901 12.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.852 -4.494 14.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.307 -4.390 13.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.151 -2.975 14.390 1.00 0.00 H new ATOM 681 N SER A 49 -7.663 -4.789 9.732 1.00 0.00 N ATOM 682 CA SER A 49 -8.365 -6.028 10.138 1.00 0.00 C ATOM 683 C SER A 49 -8.190 -7.059 9.026 1.00 0.00 C ATOM 684 O SER A 49 -8.161 -8.250 9.261 1.00 0.00 O ATOM 685 CB SER A 49 -9.852 -5.738 10.346 1.00 0.00 C ATOM 686 OG SER A 49 -10.578 -6.959 10.305 1.00 0.00 O ATOM 0 H SER A 49 -8.264 -3.983 9.559 1.00 0.00 H new ATOM 0 HA SER A 49 -7.951 -6.406 11.073 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.007 -5.241 11.304 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.214 -5.060 9.573 1.00 0.00 H new ATOM 0 HG SER A 49 -11.532 -6.777 10.440 1.00 0.00 H new ATOM 692 N PHE A 50 -8.054 -6.599 7.810 1.00 0.00 N ATOM 693 CA PHE A 50 -7.856 -7.529 6.671 1.00 0.00 C ATOM 694 C PHE A 50 -6.416 -8.017 6.701 1.00 0.00 C ATOM 695 O PHE A 50 -6.142 -9.199 6.636 1.00 0.00 O ATOM 696 CB PHE A 50 -8.109 -6.790 5.357 1.00 0.00 C ATOM 697 CG PHE A 50 -8.609 -7.764 4.316 1.00 0.00 C ATOM 698 CD1 PHE A 50 -7.739 -8.718 3.776 1.00 0.00 C ATOM 699 CD2 PHE A 50 -9.943 -7.713 3.889 1.00 0.00 C ATOM 700 CE1 PHE A 50 -8.200 -9.621 2.810 1.00 0.00 C ATOM 701 CE2 PHE A 50 -10.404 -8.616 2.923 1.00 0.00 C ATOM 702 CZ PHE A 50 -9.533 -9.570 2.384 1.00 0.00 C ATOM 0 H PHE A 50 -8.072 -5.610 7.560 1.00 0.00 H new ATOM 0 HA PHE A 50 -8.546 -8.369 6.748 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.841 -5.997 5.509 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.191 -6.314 5.013 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.711 -8.758 4.105 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -10.615 -6.977 4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -7.528 -10.357 2.394 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -11.432 -8.576 2.594 1.00 0.00 H new ATOM 0 HZ PHE A 50 -9.889 -10.267 1.640 1.00 0.00 H new ATOM 712 N LEU A 51 -5.489 -7.104 6.791 1.00 0.00 N ATOM 713 CA LEU A 51 -4.069 -7.500 6.820 1.00 0.00 C ATOM 714 C LEU A 51 -3.855 -8.560 7.904 1.00 0.00 C ATOM 715 O LEU A 51 -4.789 -9.020 8.529 1.00 0.00 O ATOM 716 CB LEU A 51 -3.188 -6.289 7.138 1.00 0.00 C ATOM 717 CG LEU A 51 -3.777 -4.999 6.567 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.745 -3.876 6.689 1.00 0.00 C ATOM 719 CD2 LEU A 51 -4.142 -5.189 5.098 1.00 0.00 C ATOM 0 H LEU A 51 -5.662 -6.100 6.845 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.799 -7.901 5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.078 -6.192 8.218 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.190 -6.447 6.728 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.677 -4.742 7.126 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.161 -2.954 6.283 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.491 -3.728 7.739 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.847 -4.145 6.133 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.560 -4.263 4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.248 -5.453 4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.878 -5.987 5.006 1.00 0.00 H new ATOM 731 N GLY A 52 -2.629 -8.932 8.143 1.00 0.00 N ATOM 732 CA GLY A 52 -2.345 -9.944 9.200 1.00 0.00 C ATOM 733 C GLY A 52 -1.909 -9.215 10.470 1.00 0.00 C ATOM 734 O GLY A 52 -1.227 -9.760 11.314 1.00 0.00 O ATOM 0 H GLY A 52 -1.809 -8.578 7.651 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.232 -10.546 9.395 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.563 -10.627 8.869 1.00 0.00 H new