USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 370 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 37 ASN : amide:sc= -4.02! C(o=-4.3!,f=-4.1!) USER MOD Set 1.2: A 39 ASN : amide:sc= -0.268 X(o=-4.3,f=-4.1) USER MOD Set 2.1: A 32 CYS SG : rot -46:sc= -3.2! USER MOD Set 2.2: A 36 ASN :FLIP amide:sc= 0.306 F(o=-6.4,f=-4.6) USER MOD Set 2.3: A 43 CYS SG : rot 13:sc= -1.66 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.216 F(o=-0.93,f=-0.22) USER MOD Single : A 19 GLN : amide:sc= -0.0657 X(o=-0.066,f=-0.25) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -123:sc= -1.25 (180deg=-2.2) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= -1.79 K(o=-1.8,f=-6.9!) USER MOD Single : A 44 CYS SG : rot 59:sc= 0.704 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.349 X(o=-0.35,f=-0.11) USER MOD Single : A 51 SER OG : rot 180:sc= -0.378 USER MOD Single : A 52 THR OG1 : rot 101:sc= 1.15 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 10.220 -2.792 -11.519 1.00 0.00 N ATOM 67 CA GLN A 8 10.755 -2.886 -10.171 1.00 0.00 C ATOM 68 C GLN A 8 10.127 -1.816 -9.275 1.00 0.00 C ATOM 69 O GLN A 8 9.817 -0.719 -9.737 1.00 0.00 O ATOM 70 CB GLN A 8 12.280 -2.770 -10.178 1.00 0.00 C ATOM 71 CG GLN A 8 12.900 -3.624 -9.070 1.00 0.00 C ATOM 72 CD GLN A 8 14.175 -4.315 -9.559 1.00 0.00 C ATOM 73 OE1 GLN A 8 14.974 -3.755 -10.290 1.00 0.00 O ATOM 74 NE2 GLN A 8 14.319 -5.561 -9.115 1.00 0.00 N ATOM 0 HA GLN A 8 10.500 -3.866 -9.767 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.668 -3.087 -11.146 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.570 -1.728 -10.044 1.00 0.00 H new ATOM 0 HG2 GLN A 8 13.129 -2.997 -8.208 1.00 0.00 H new ATOM 0 HG3 GLN A 8 12.181 -4.373 -8.737 1.00 0.00 H new ATOM 0 HE21 GLN A 8 13.611 -5.970 -8.505 1.00 0.00 H new ATOM 0 HE22 GLN A 8 15.137 -6.107 -9.385 1.00 0.00 H new ATOM 83 N ILE A 9 9.958 -2.174 -8.011 1.00 0.00 N ATOM 84 CA ILE A 9 9.373 -1.258 -7.046 1.00 0.00 C ATOM 85 C ILE A 9 9.922 0.149 -7.288 1.00 0.00 C ATOM 86 O ILE A 9 11.088 0.312 -7.643 1.00 0.00 O ATOM 87 CB ILE A 9 9.594 -1.769 -5.621 1.00 0.00 C ATOM 88 CG1 ILE A 9 8.525 -2.792 -5.232 1.00 0.00 C ATOM 89 CG2 ILE A 9 9.664 -0.607 -4.627 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.174 -2.112 -5.001 1.00 0.00 C ATOM 0 H ILE A 9 10.216 -3.085 -7.632 1.00 0.00 H new ATOM 0 HA ILE A 9 8.292 -1.205 -7.176 1.00 0.00 H new ATOM 0 HB ILE A 9 10.556 -2.281 -5.587 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.430 -3.541 -6.018 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.831 -3.317 -4.327 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.822 -0.997 -3.622 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.491 0.051 -4.894 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.730 -0.046 -4.656 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.432 -2.861 -4.726 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.267 -1.381 -4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.859 -1.608 -5.915 1.00 0.00 H new ATOM 102 N ASP A 10 9.055 1.131 -7.085 1.00 0.00 N ATOM 103 CA ASP A 10 9.438 2.519 -7.276 1.00 0.00 C ATOM 104 C ASP A 10 9.481 3.223 -5.919 1.00 0.00 C ATOM 105 O ASP A 10 8.444 3.613 -5.384 1.00 0.00 O ATOM 106 CB ASP A 10 8.426 3.253 -8.158 1.00 0.00 C ATOM 107 CG ASP A 10 8.785 4.705 -8.483 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.338 5.369 -7.580 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.498 5.117 -9.628 1.00 0.00 O ATOM 0 H ASP A 10 8.088 0.992 -6.790 1.00 0.00 H new ATOM 0 HA ASP A 10 10.415 2.536 -7.758 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.316 2.704 -9.093 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.455 3.237 -7.662 1.00 0.00 H new ATOM 114 N PHE A 11 10.692 3.365 -5.400 1.00 0.00 N ATOM 115 CA PHE A 11 10.884 4.016 -4.115 1.00 0.00 C ATOM 116 C PHE A 11 10.355 5.451 -4.142 1.00 0.00 C ATOM 117 O PHE A 11 9.526 5.826 -3.314 1.00 0.00 O ATOM 118 CB PHE A 11 12.391 4.046 -3.849 1.00 0.00 C ATOM 119 CG PHE A 11 12.943 2.752 -3.247 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.219 1.603 -3.324 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.156 2.752 -2.633 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.731 0.403 -2.765 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.668 1.551 -2.073 1.00 0.00 C ATOM 124 CZ PHE A 11 13.945 0.402 -2.151 1.00 0.00 C ATOM 0 H PHE A 11 11.550 3.040 -5.846 1.00 0.00 H new ATOM 0 HA PHE A 11 10.344 3.473 -3.339 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.911 4.250 -4.785 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.614 4.873 -3.174 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.255 1.604 -3.810 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.730 3.665 -2.571 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.157 -0.510 -2.827 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.632 1.551 -1.585 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.334 -0.511 -1.726 1.00 0.00 H new ATOM 134 N GLN A 12 10.854 6.214 -5.103 1.00 0.00 N ATOM 135 CA GLN A 12 10.441 7.599 -5.249 1.00 0.00 C ATOM 136 C GLN A 12 8.920 7.714 -5.138 1.00 0.00 C ATOM 137 O GLN A 12 8.406 8.681 -4.578 1.00 0.00 O ATOM 138 CB GLN A 12 10.940 8.184 -6.572 1.00 0.00 C ATOM 139 CG GLN A 12 10.839 9.710 -6.570 1.00 0.00 C ATOM 140 CD GLN A 12 10.997 10.272 -7.985 1.00 0.00 C ATOM 141 OE1 GLN A 12 10.093 10.227 -8.803 1.00 0.00 O ATOM 142 NE2 GLN A 12 12.193 10.801 -8.226 1.00 0.00 N ATOM 0 H GLN A 12 11.541 5.899 -5.788 1.00 0.00 H new ATOM 0 HA GLN A 12 10.889 8.178 -4.442 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.975 7.885 -6.739 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.354 7.778 -7.397 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.876 10.014 -6.160 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.608 10.128 -5.921 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.905 10.806 -7.496 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.398 11.202 -9.141 1.00 0.00 H new ATOM 151 N VAL A 13 8.241 6.714 -5.681 1.00 0.00 N ATOM 152 CA VAL A 13 6.789 6.691 -5.650 1.00 0.00 C ATOM 153 C VAL A 13 6.320 6.219 -4.273 1.00 0.00 C ATOM 154 O VAL A 13 5.298 6.682 -3.768 1.00 0.00 O ATOM 155 CB VAL A 13 6.255 5.825 -6.793 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.746 5.609 -6.658 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.603 6.435 -8.152 1.00 0.00 C ATOM 0 H VAL A 13 8.670 5.914 -6.145 1.00 0.00 H new ATOM 0 HA VAL A 13 6.388 7.693 -5.804 1.00 0.00 H new ATOM 0 HB VAL A 13 6.740 4.851 -6.730 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.392 4.991 -7.483 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.533 5.110 -5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.237 6.572 -6.682 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.212 5.800 -8.947 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.160 7.428 -8.230 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.686 6.513 -8.249 1.00 0.00 H new ATOM 167 N LEU A 14 7.089 5.303 -3.702 1.00 0.00 N ATOM 168 CA LEU A 14 6.765 4.763 -2.393 1.00 0.00 C ATOM 169 C LEU A 14 6.905 5.867 -1.342 1.00 0.00 C ATOM 170 O LEU A 14 5.969 6.134 -0.590 1.00 0.00 O ATOM 171 CB LEU A 14 7.614 3.524 -2.099 1.00 0.00 C ATOM 172 CG LEU A 14 8.213 3.439 -0.694 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.169 2.964 0.319 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.464 2.558 -0.684 1.00 0.00 C ATOM 0 H LEU A 14 7.936 4.921 -4.123 1.00 0.00 H new ATOM 0 HA LEU A 14 5.729 4.425 -2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.999 2.639 -2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.428 3.486 -2.822 1.00 0.00 H new ATOM 0 HG LEU A 14 8.522 4.440 -0.393 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.621 2.912 1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.334 3.665 0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.808 1.976 0.033 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.870 2.514 0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.203 1.552 -1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.211 2.979 -1.357 1.00 0.00 H new ATOM 186 N HIS A 15 8.080 6.478 -1.325 1.00 0.00 N ATOM 187 CA HIS A 15 8.354 7.547 -0.379 1.00 0.00 C ATOM 188 C HIS A 15 7.137 8.470 -0.282 1.00 0.00 C ATOM 189 O HIS A 15 6.581 8.657 0.799 1.00 0.00 O ATOM 190 CB HIS A 15 9.635 8.292 -0.758 1.00 0.00 C ATOM 191 CG HIS A 15 10.070 9.321 0.258 1.00 0.00 C ATOM 192 ND1 HIS A 15 9.358 10.281 0.915 1.00 0.00 N flip ATOM 193 CD2 HIS A 15 11.378 9.434 0.698 1.00 0.00 C flip ATOM 194 CE1 HIS A 15 10.186 10.944 1.714 1.00 0.00 C flip ATOM 195 NE2 HIS A 15 11.438 10.421 1.580 1.00 0.00 N flip ATOM 0 H HIS A 15 8.853 6.254 -1.951 1.00 0.00 H new ATOM 0 HA HIS A 15 8.527 7.126 0.612 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.438 7.568 -0.893 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.486 8.785 -1.719 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.208 8.822 0.377 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.913 11.763 2.363 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.274 10.735 2.072 1.00 0.00 H new ATOM 203 N ASP A 16 6.761 9.022 -1.426 1.00 0.00 N ATOM 204 CA ASP A 16 5.621 9.921 -1.483 1.00 0.00 C ATOM 205 C ASP A 16 4.450 9.302 -0.716 1.00 0.00 C ATOM 206 O ASP A 16 3.710 10.007 -0.032 1.00 0.00 O ATOM 207 CB ASP A 16 5.171 10.150 -2.927 1.00 0.00 C ATOM 208 CG ASP A 16 4.303 11.391 -3.145 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.357 11.568 -2.347 1.00 0.00 O ATOM 210 OD2 ASP A 16 4.604 12.133 -4.104 1.00 0.00 O ATOM 0 H ASP A 16 7.225 8.864 -2.320 1.00 0.00 H new ATOM 0 HA ASP A 16 5.920 10.872 -1.043 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.055 10.228 -3.559 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.616 9.274 -3.262 1.00 0.00 H new ATOM 215 N LEU A 17 4.319 7.992 -0.857 1.00 0.00 N ATOM 216 CA LEU A 17 3.251 7.270 -0.186 1.00 0.00 C ATOM 217 C LEU A 17 3.577 7.154 1.304 1.00 0.00 C ATOM 218 O LEU A 17 2.757 7.504 2.152 1.00 0.00 O ATOM 219 CB LEU A 17 3.004 5.923 -0.868 1.00 0.00 C ATOM 220 CG LEU A 17 2.519 5.984 -2.318 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.778 4.659 -3.039 1.00 0.00 C ATOM 222 CD2 LEU A 17 1.047 6.396 -2.387 1.00 0.00 C ATOM 0 H LEU A 17 4.935 7.411 -1.426 1.00 0.00 H new ATOM 0 HA LEU A 17 2.312 7.818 -0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.930 5.349 -0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.268 5.371 -0.283 1.00 0.00 H new ATOM 0 HG LEU A 17 3.093 6.751 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.424 4.729 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.847 4.447 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.248 3.856 -2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.728 6.432 -3.429 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.440 5.670 -1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.923 7.380 -1.936 1.00 0.00 H new ATOM 234 N ARG A 18 4.776 6.663 1.579 1.00 0.00 N ATOM 235 CA ARG A 18 5.221 6.497 2.952 1.00 0.00 C ATOM 236 C ARG A 18 4.752 7.675 3.808 1.00 0.00 C ATOM 237 O ARG A 18 4.279 7.485 4.927 1.00 0.00 O ATOM 238 CB ARG A 18 6.746 6.394 3.029 1.00 0.00 C ATOM 239 CG ARG A 18 7.248 5.141 2.308 1.00 0.00 C ATOM 240 CD ARG A 18 8.274 4.392 3.162 1.00 0.00 C ATOM 241 NE ARG A 18 9.501 4.142 2.373 1.00 0.00 N ATOM 242 CZ ARG A 18 10.430 5.072 2.113 1.00 0.00 C ATOM 243 NH1 ARG A 18 10.276 6.320 2.576 1.00 0.00 N ATOM 244 NH2 ARG A 18 11.512 4.754 1.389 1.00 0.00 N ATOM 0 H ARG A 18 5.454 6.374 0.874 1.00 0.00 H new ATOM 0 HA ARG A 18 4.787 5.572 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.197 7.280 2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.060 6.368 4.072 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.407 4.484 2.084 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.697 5.421 1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.515 4.975 4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.853 3.447 3.506 1.00 0.00 H new ATOM 0 HE ARG A 18 9.649 3.203 2.004 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.452 6.562 3.126 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.983 7.028 2.378 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.628 3.804 1.036 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.219 5.462 1.191 1.00 0.00 H new ATOM 258 N GLN A 19 4.900 8.867 3.249 1.00 0.00 N ATOM 259 CA GLN A 19 4.498 10.076 3.946 1.00 0.00 C ATOM 260 C GLN A 19 2.997 10.045 4.241 1.00 0.00 C ATOM 261 O GLN A 19 2.576 10.307 5.367 1.00 0.00 O ATOM 262 CB GLN A 19 4.873 11.323 3.144 1.00 0.00 C ATOM 263 CG GLN A 19 6.287 11.794 3.490 1.00 0.00 C ATOM 264 CD GLN A 19 6.249 13.066 4.339 1.00 0.00 C ATOM 265 OE1 GLN A 19 5.540 14.015 4.049 1.00 0.00 O ATOM 266 NE2 GLN A 19 7.051 13.032 5.400 1.00 0.00 N ATOM 0 H GLN A 19 5.293 9.021 2.320 1.00 0.00 H new ATOM 0 HA GLN A 19 5.034 10.120 4.894 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.809 11.107 2.078 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.160 12.121 3.351 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.814 11.008 4.030 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.846 11.981 2.573 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.618 12.205 5.584 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.098 13.833 6.029 1.00 0.00 H new ATOM 275 N LYS A 20 2.230 9.721 3.210 1.00 0.00 N ATOM 276 CA LYS A 20 0.785 9.652 3.344 1.00 0.00 C ATOM 277 C LYS A 20 0.417 8.469 4.241 1.00 0.00 C ATOM 278 O LYS A 20 -0.502 8.564 5.054 1.00 0.00 O ATOM 279 CB LYS A 20 0.121 9.610 1.966 1.00 0.00 C ATOM 280 CG LYS A 20 0.234 10.963 1.261 1.00 0.00 C ATOM 281 CD LYS A 20 0.023 10.815 -0.247 1.00 0.00 C ATOM 282 CE LYS A 20 0.072 12.176 -0.944 1.00 0.00 C ATOM 283 NZ LYS A 20 -1.288 12.750 -1.057 1.00 0.00 N ATOM 0 H LYS A 20 2.583 9.503 2.278 1.00 0.00 H new ATOM 0 HA LYS A 20 0.403 10.551 3.829 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.590 8.838 1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.929 9.338 2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.505 11.653 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.215 11.397 1.454 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.790 10.162 -0.663 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.939 10.339 -0.438 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.714 12.855 -0.384 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.511 12.068 -1.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.237 13.674 -1.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.891 12.109 -1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.693 12.872 -0.107 1.00 0.00 H new ATOM 297 N PHE A 21 1.152 7.381 4.062 1.00 0.00 N ATOM 298 CA PHE A 21 0.914 6.180 4.845 1.00 0.00 C ATOM 299 C PHE A 21 2.201 5.700 5.518 1.00 0.00 C ATOM 300 O PHE A 21 2.761 4.674 5.133 1.00 0.00 O ATOM 301 CB PHE A 21 0.426 5.103 3.875 1.00 0.00 C ATOM 302 CG PHE A 21 -0.772 5.528 3.024 1.00 0.00 C ATOM 303 CD1 PHE A 21 -0.578 6.257 1.892 1.00 0.00 C ATOM 304 CD2 PHE A 21 -2.031 5.176 3.398 1.00 0.00 C ATOM 305 CE1 PHE A 21 -1.690 6.652 1.102 1.00 0.00 C ATOM 306 CE2 PHE A 21 -3.143 5.571 2.608 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.949 6.300 1.477 1.00 0.00 C ATOM 0 H PHE A 21 1.912 7.306 3.386 1.00 0.00 H new ATOM 0 HA PHE A 21 0.182 6.384 5.627 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.247 4.825 3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.157 4.212 4.443 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.422 6.535 1.594 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.185 4.596 4.296 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.536 7.232 0.204 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.143 5.292 2.906 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.795 6.600 0.876 1.00 0.00 H new ATOM 317 N PRO A 22 2.645 6.484 6.536 1.00 0.00 N ATOM 318 CA PRO A 22 3.856 6.149 7.266 1.00 0.00 C ATOM 319 C PRO A 22 3.614 4.981 8.224 1.00 0.00 C ATOM 320 O PRO A 22 4.480 4.125 8.396 1.00 0.00 O ATOM 321 CB PRO A 22 4.253 7.431 7.980 1.00 0.00 C ATOM 322 CG PRO A 22 3.005 8.300 8.000 1.00 0.00 C ATOM 323 CD PRO A 22 2.008 7.705 7.019 1.00 0.00 C ATOM 0 HA PRO A 22 4.659 5.808 6.613 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.600 7.223 8.992 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.069 7.932 7.459 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.580 8.334 9.003 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.249 9.325 7.722 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.056 7.489 7.504 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.800 8.393 6.200 1.00 0.00 H new ATOM 331 N GLU A 23 2.432 4.984 8.823 1.00 0.00 N ATOM 332 CA GLU A 23 2.065 3.936 9.760 1.00 0.00 C ATOM 333 C GLU A 23 1.937 2.596 9.033 1.00 0.00 C ATOM 334 O GLU A 23 2.439 1.578 9.507 1.00 0.00 O ATOM 335 CB GLU A 23 0.771 4.287 10.496 1.00 0.00 C ATOM 336 CG GLU A 23 -0.410 4.356 9.525 1.00 0.00 C ATOM 337 CD GLU A 23 -1.597 5.085 10.158 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.222 4.480 11.056 1.00 0.00 O ATOM 339 OE2 GLU A 23 -1.853 6.231 9.729 1.00 0.00 O ATOM 0 H GLU A 23 1.716 5.696 8.677 1.00 0.00 H new ATOM 0 HA GLU A 23 2.855 3.849 10.506 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.571 3.540 11.265 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.885 5.245 11.004 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.107 4.871 8.613 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.709 3.348 9.238 1.00 0.00 H new ATOM 346 N VAL A 24 1.262 2.639 7.893 1.00 0.00 N ATOM 347 CA VAL A 24 1.062 1.441 7.096 1.00 0.00 C ATOM 348 C VAL A 24 2.404 0.735 6.898 1.00 0.00 C ATOM 349 O VAL A 24 3.435 1.387 6.738 1.00 0.00 O ATOM 350 CB VAL A 24 0.374 1.799 5.777 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.315 0.589 4.843 1.00 0.00 C ATOM 352 CG2 VAL A 24 -1.024 2.369 6.024 1.00 0.00 C ATOM 0 H VAL A 24 0.847 3.485 7.503 1.00 0.00 H new ATOM 0 HA VAL A 24 0.402 0.744 7.613 1.00 0.00 H new ATOM 0 HB VAL A 24 0.969 2.571 5.289 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.179 0.871 3.913 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.327 0.246 4.627 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.245 -0.214 5.322 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.490 2.615 5.070 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.632 1.629 6.545 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.947 3.270 6.633 1.00 0.00 H new ATOM 362 N PRO A 25 2.347 -0.624 6.916 1.00 0.00 N ATOM 363 CA PRO A 25 3.546 -1.426 6.740 1.00 0.00 C ATOM 364 C PRO A 25 3.994 -1.429 5.277 1.00 0.00 C ATOM 365 O PRO A 25 3.314 -1.988 4.417 1.00 0.00 O ATOM 366 CB PRO A 25 3.173 -2.808 7.250 1.00 0.00 C ATOM 367 CG PRO A 25 1.654 -2.853 7.259 1.00 0.00 C ATOM 368 CD PRO A 25 1.144 -1.430 7.103 1.00 0.00 C ATOM 0 HA PRO A 25 4.401 -1.031 7.289 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.583 -3.586 6.606 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.575 -2.977 8.249 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.286 -3.481 6.448 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.291 -3.289 8.190 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.471 -1.342 6.250 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.586 -1.110 7.983 1.00 0.00 H new ATOM 376 N GLU A 26 5.134 -0.798 5.039 1.00 0.00 N ATOM 377 CA GLU A 26 5.681 -0.721 3.695 1.00 0.00 C ATOM 378 C GLU A 26 5.524 -2.066 2.980 1.00 0.00 C ATOM 379 O GLU A 26 4.957 -2.131 1.891 1.00 0.00 O ATOM 380 CB GLU A 26 7.146 -0.283 3.723 1.00 0.00 C ATOM 381 CG GLU A 26 7.614 0.157 2.334 1.00 0.00 C ATOM 382 CD GLU A 26 8.967 -0.468 1.987 1.00 0.00 C ATOM 383 OE1 GLU A 26 9.046 -1.715 2.040 1.00 0.00 O ATOM 384 OE2 GLU A 26 9.891 0.314 1.677 1.00 0.00 O ATOM 0 H GLU A 26 5.694 -0.335 5.755 1.00 0.00 H new ATOM 0 HA GLU A 26 5.122 0.032 3.139 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.270 0.538 4.429 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.768 -1.105 4.077 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.874 -0.133 1.588 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.692 1.244 2.300 1.00 0.00 H new ATOM 391 N VAL A 27 6.036 -3.105 3.623 1.00 0.00 N ATOM 392 CA VAL A 27 5.960 -4.443 3.063 1.00 0.00 C ATOM 393 C VAL A 27 4.591 -4.641 2.411 1.00 0.00 C ATOM 394 O VAL A 27 4.492 -5.222 1.331 1.00 0.00 O ATOM 395 CB VAL A 27 6.262 -5.481 4.146 1.00 0.00 C ATOM 396 CG1 VAL A 27 5.763 -5.009 5.513 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.663 -6.842 3.783 1.00 0.00 C ATOM 0 H VAL A 27 6.505 -3.047 4.527 1.00 0.00 H new ATOM 0 HA VAL A 27 6.712 -4.575 2.286 1.00 0.00 H new ATOM 0 HB VAL A 27 7.344 -5.597 4.207 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.990 -5.765 6.264 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.257 -4.074 5.778 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.685 -4.851 5.472 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.892 -7.562 4.569 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.582 -6.748 3.681 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.088 -7.187 2.840 1.00 0.00 H new ATOM 407 N VAL A 28 3.568 -4.147 3.093 1.00 0.00 N ATOM 408 CA VAL A 28 2.209 -4.263 2.593 1.00 0.00 C ATOM 409 C VAL A 28 2.002 -3.261 1.455 1.00 0.00 C ATOM 410 O VAL A 28 1.440 -3.604 0.416 1.00 0.00 O ATOM 411 CB VAL A 28 1.213 -4.079 3.740 1.00 0.00 C ATOM 412 CG1 VAL A 28 -0.220 -3.984 3.211 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.344 -5.206 4.766 1.00 0.00 C ATOM 0 H VAL A 28 3.653 -3.665 3.988 1.00 0.00 H new ATOM 0 HA VAL A 28 2.035 -5.259 2.185 1.00 0.00 H new ATOM 0 HB VAL A 28 1.449 -3.140 4.241 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.908 -3.854 4.046 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.303 -3.132 2.536 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.471 -4.899 2.674 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.625 -5.051 5.570 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.147 -6.163 4.283 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.353 -5.208 5.177 1.00 0.00 H new ATOM 423 N VAL A 29 2.467 -2.043 1.690 1.00 0.00 N ATOM 424 CA VAL A 29 2.340 -0.989 0.698 1.00 0.00 C ATOM 425 C VAL A 29 2.956 -1.460 -0.621 1.00 0.00 C ATOM 426 O VAL A 29 2.331 -1.355 -1.675 1.00 0.00 O ATOM 427 CB VAL A 29 2.967 0.303 1.223 1.00 0.00 C ATOM 428 CG1 VAL A 29 2.880 1.419 0.180 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.318 0.732 2.540 1.00 0.00 C ATOM 0 H VAL A 29 2.932 -1.762 2.553 1.00 0.00 H new ATOM 0 HA VAL A 29 1.290 -0.769 0.507 1.00 0.00 H new ATOM 0 HB VAL A 29 4.022 0.108 1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.333 2.326 0.579 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.410 1.116 -0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.834 1.611 -0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.782 1.653 2.891 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.253 0.900 2.383 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.456 -0.051 3.286 1.00 0.00 H new ATOM 439 N SER A 30 4.175 -1.969 -0.519 1.00 0.00 N ATOM 440 CA SER A 30 4.883 -2.456 -1.691 1.00 0.00 C ATOM 441 C SER A 30 3.971 -3.371 -2.511 1.00 0.00 C ATOM 442 O SER A 30 3.679 -3.084 -3.671 1.00 0.00 O ATOM 443 CB SER A 30 6.161 -3.198 -1.294 1.00 0.00 C ATOM 444 OG SER A 30 6.557 -4.145 -2.282 1.00 0.00 O ATOM 0 H SER A 30 4.690 -2.055 0.357 1.00 0.00 H new ATOM 0 HA SER A 30 5.168 -1.598 -2.299 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.965 -2.478 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.003 -3.709 -0.344 1.00 0.00 H new ATOM 0 HG SER A 30 7.377 -4.596 -1.992 1.00 0.00 H new ATOM 450 N ARG A 31 3.547 -4.453 -1.876 1.00 0.00 N ATOM 451 CA ARG A 31 2.674 -5.412 -2.532 1.00 0.00 C ATOM 452 C ARG A 31 1.602 -4.683 -3.345 1.00 0.00 C ATOM 453 O ARG A 31 1.265 -5.103 -4.451 1.00 0.00 O ATOM 454 CB ARG A 31 1.995 -6.327 -1.511 1.00 0.00 C ATOM 455 CG ARG A 31 1.720 -7.708 -2.110 1.00 0.00 C ATOM 456 CD ARG A 31 0.740 -8.498 -1.239 1.00 0.00 C ATOM 457 NE ARG A 31 0.843 -9.942 -1.545 1.00 0.00 N ATOM 458 CZ ARG A 31 1.862 -10.721 -1.157 1.00 0.00 C ATOM 459 NH1 ARG A 31 2.871 -10.200 -0.446 1.00 0.00 N ATOM 460 NH2 ARG A 31 1.872 -12.022 -1.479 1.00 0.00 N ATOM 0 H ARG A 31 3.792 -4.687 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 31 3.288 -6.020 -3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.629 -6.428 -0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.059 -5.877 -1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.312 -7.598 -3.115 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.655 -8.260 -2.204 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.956 -8.325 -0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.278 -8.152 -1.417 1.00 0.00 H new ATOM 0 HE ARG A 31 0.092 -10.371 -2.085 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.864 -9.210 -0.200 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.646 -10.793 -0.151 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.104 -12.419 -2.020 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.648 -12.615 -1.183 1.00 0.00 H new ATOM 474 N CYS A 32 1.095 -3.605 -2.766 1.00 0.00 N ATOM 475 CA CYS A 32 0.069 -2.814 -3.423 1.00 0.00 C ATOM 476 C CYS A 32 0.648 -2.266 -4.729 1.00 0.00 C ATOM 477 O CYS A 32 0.024 -2.375 -5.783 1.00 0.00 O ATOM 478 CB CYS A 32 -0.453 -1.698 -2.517 1.00 0.00 C ATOM 479 SG CYS A 32 -2.112 -1.163 -3.073 1.00 0.00 S ATOM 0 H CYS A 32 1.376 -3.260 -1.848 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.793 -3.444 -3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.502 -2.048 -1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.235 -0.853 -2.534 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.105 -0.997 -4.362 1.00 0.00 H new ATOM 485 N MET A 33 1.834 -1.687 -4.616 1.00 0.00 N ATOM 486 CA MET A 33 2.504 -1.121 -5.775 1.00 0.00 C ATOM 487 C MET A 33 2.720 -2.182 -6.856 1.00 0.00 C ATOM 488 O MET A 33 2.262 -2.024 -7.986 1.00 0.00 O ATOM 489 CB MET A 33 3.855 -0.541 -5.350 1.00 0.00 C ATOM 490 CG MET A 33 3.673 0.775 -4.593 1.00 0.00 C ATOM 491 SD MET A 33 4.101 2.151 -5.647 1.00 0.00 S ATOM 492 CE MET A 33 5.872 2.171 -5.426 1.00 0.00 C ATOM 0 H MET A 33 2.349 -1.597 -3.740 1.00 0.00 H new ATOM 0 HA MET A 33 1.874 -0.333 -6.188 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.380 -1.258 -4.719 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.477 -0.375 -6.230 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.640 0.871 -4.257 1.00 0.00 H new ATOM 0 HG3 MET A 33 4.300 0.781 -3.701 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.182 3.150 -5.062 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.157 1.408 -4.702 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.360 1.967 -6.379 1.00 0.00 H new ATOM 502 N LEU A 34 3.418 -3.240 -6.470 1.00 0.00 N ATOM 503 CA LEU A 34 3.701 -4.327 -7.392 1.00 0.00 C ATOM 504 C LEU A 34 2.402 -4.764 -8.072 1.00 0.00 C ATOM 505 O LEU A 34 2.428 -5.333 -9.162 1.00 0.00 O ATOM 506 CB LEU A 34 4.432 -5.463 -6.674 1.00 0.00 C ATOM 507 CG LEU A 34 5.956 -5.342 -6.605 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.578 -6.598 -5.991 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.543 -5.025 -7.981 1.00 0.00 C ATOM 0 H LEU A 34 3.796 -3.368 -5.531 1.00 0.00 H new ATOM 0 HA LEU A 34 4.377 -3.992 -8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.046 -5.531 -5.657 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.184 -6.400 -7.172 1.00 0.00 H new ATOM 0 HG LEU A 34 6.204 -4.507 -5.950 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.662 -6.486 -5.953 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.193 -6.739 -4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.324 -7.465 -6.600 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.627 -4.944 -7.904 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.287 -5.823 -8.678 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.134 -4.082 -8.343 1.00 0.00 H new ATOM 521 N GLN A 35 1.295 -4.482 -7.399 1.00 0.00 N ATOM 522 CA GLN A 35 -0.011 -4.839 -7.924 1.00 0.00 C ATOM 523 C GLN A 35 -0.537 -3.730 -8.838 1.00 0.00 C ATOM 524 O GLN A 35 -1.255 -4.002 -9.800 1.00 0.00 O ATOM 525 CB GLN A 35 -0.997 -5.128 -6.791 1.00 0.00 C ATOM 526 CG GLN A 35 -0.689 -6.471 -6.125 1.00 0.00 C ATOM 527 CD GLN A 35 -1.675 -7.548 -6.581 1.00 0.00 C ATOM 528 OE1 GLN A 35 -2.805 -7.624 -6.127 1.00 0.00 O ATOM 529 NE2 GLN A 35 -1.187 -8.374 -7.502 1.00 0.00 N ATOM 0 H GLN A 35 1.277 -4.010 -6.495 1.00 0.00 H new ATOM 0 HA GLN A 35 0.093 -5.750 -8.513 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.948 -4.331 -6.049 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.014 -5.137 -7.183 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.328 -6.777 -6.369 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.738 -6.363 -5.041 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.232 -8.255 -7.839 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.768 -9.127 -7.871 1.00 0.00 H new ATOM 538 N ASN A 36 -0.160 -2.504 -8.506 1.00 0.00 N ATOM 539 CA ASN A 36 -0.585 -1.354 -9.285 1.00 0.00 C ATOM 540 C ASN A 36 0.579 -0.876 -10.157 1.00 0.00 C ATOM 541 O ASN A 36 0.722 0.320 -10.406 1.00 0.00 O ATOM 542 CB ASN A 36 -1.000 -0.196 -8.376 1.00 0.00 C ATOM 543 CG ASN A 36 -2.216 -0.574 -7.527 1.00 0.00 C ATOM 544 OD1 ASN A 36 -1.943 -0.747 -6.237 1.00 0.00 O flip ATOM 545 ND2 ASN A 36 -3.328 -0.701 -8.012 1.00 0.00 N flip ATOM 0 H ASN A 36 0.435 -2.282 -7.708 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.436 -1.656 -9.896 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.169 0.077 -7.726 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.232 0.681 -8.981 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.468 -0.553 -9.011 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.117 -0.955 -7.418 1.00 0.00 H new ATOM 552 N ASN A 37 1.380 -1.836 -10.596 1.00 0.00 N ATOM 553 CA ASN A 37 2.526 -1.528 -11.435 1.00 0.00 C ATOM 554 C ASN A 37 3.205 -0.259 -10.917 1.00 0.00 C ATOM 555 O ASN A 37 3.519 0.642 -11.694 1.00 0.00 O ATOM 556 CB ASN A 37 2.098 -1.279 -12.883 1.00 0.00 C ATOM 557 CG ASN A 37 0.933 -0.289 -12.947 1.00 0.00 C ATOM 558 OD1 ASN A 37 1.112 0.916 -13.011 1.00 0.00 O ATOM 559 ND2 ASN A 37 -0.266 -0.863 -12.928 1.00 0.00 N ATOM 0 H ASN A 37 1.258 -2.827 -10.387 1.00 0.00 H new ATOM 0 HA ASN A 37 3.207 -2.379 -11.402 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.942 -0.891 -13.454 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.806 -2.221 -13.347 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.107 -0.288 -12.968 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.344 -1.879 -12.873 1.00 0.00 H new ATOM 566 N ASN A 38 3.412 -0.228 -9.609 1.00 0.00 N ATOM 567 CA ASN A 38 4.048 0.916 -8.979 1.00 0.00 C ATOM 568 C ASN A 38 3.315 2.194 -9.392 1.00 0.00 C ATOM 569 O ASN A 38 3.627 2.786 -10.425 1.00 0.00 O ATOM 570 CB ASN A 38 5.508 1.045 -9.417 1.00 0.00 C ATOM 571 CG ASN A 38 6.297 -0.220 -9.076 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.253 -0.731 -7.969 1.00 0.00 O ATOM 573 ND2 ASN A 38 7.020 -0.696 -10.086 1.00 0.00 N ATOM 0 H ASN A 38 3.150 -0.977 -8.968 1.00 0.00 H new ATOM 0 HA ASN A 38 4.007 0.772 -7.899 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.554 1.228 -10.490 1.00 0.00 H new ATOM 0 HB3 ASN A 38 5.964 1.905 -8.927 1.00 0.00 H new ATOM 0 HD21 ASN A 38 7.582 -1.538 -9.959 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.012 -0.220 -10.988 1.00 0.00 H new ATOM 580 N ASN A 39 2.355 2.581 -8.566 1.00 0.00 N ATOM 581 CA ASN A 39 1.575 3.778 -8.833 1.00 0.00 C ATOM 582 C ASN A 39 1.583 4.674 -7.593 1.00 0.00 C ATOM 583 O ASN A 39 1.858 4.208 -6.488 1.00 0.00 O ATOM 584 CB ASN A 39 0.121 3.428 -9.154 1.00 0.00 C ATOM 585 CG ASN A 39 -0.270 3.930 -10.545 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.464 5.113 -10.775 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.374 2.969 -11.458 1.00 0.00 N ATOM 0 H ASN A 39 2.099 2.087 -7.711 1.00 0.00 H new ATOM 0 HA ASN A 39 2.020 4.287 -9.688 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.017 2.348 -9.101 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.537 3.870 -8.406 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.630 3.203 -12.417 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.198 1.998 -11.199 1.00 0.00 H new ATOM 594 N LEU A 40 1.277 5.944 -7.817 1.00 0.00 N ATOM 595 CA LEU A 40 1.246 6.909 -6.731 1.00 0.00 C ATOM 596 C LEU A 40 -0.177 6.998 -6.175 1.00 0.00 C ATOM 597 O LEU A 40 -0.459 6.480 -5.096 1.00 0.00 O ATOM 598 CB LEU A 40 1.811 8.253 -7.193 1.00 0.00 C ATOM 599 CG LEU A 40 2.643 9.020 -6.164 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.760 9.815 -6.844 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.754 9.911 -5.293 1.00 0.00 C ATOM 0 H LEU A 40 1.048 6.327 -8.734 1.00 0.00 H new ATOM 0 HA LEU A 40 1.889 6.584 -5.913 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.428 8.081 -8.075 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.980 8.886 -7.504 1.00 0.00 H new ATOM 0 HG LEU A 40 3.119 8.296 -5.503 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.336 10.351 -6.090 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.416 9.132 -7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.325 10.529 -7.543 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.371 10.445 -4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.230 10.629 -5.923 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.027 9.294 -4.764 1.00 0.00 H new ATOM 613 N ASP A 41 -1.036 7.659 -6.938 1.00 0.00 N ATOM 614 CA ASP A 41 -2.422 7.823 -6.535 1.00 0.00 C ATOM 615 C ASP A 41 -3.098 6.451 -6.479 1.00 0.00 C ATOM 616 O ASP A 41 -3.662 6.075 -5.453 1.00 0.00 O ATOM 617 CB ASP A 41 -3.189 8.687 -7.538 1.00 0.00 C ATOM 618 CG ASP A 41 -3.560 10.084 -7.037 1.00 0.00 C ATOM 619 OD1 ASP A 41 -4.632 10.194 -6.403 1.00 0.00 O ATOM 620 OD2 ASP A 41 -2.763 11.011 -7.298 1.00 0.00 O ATOM 0 H ASP A 41 -0.798 8.087 -7.833 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.434 8.307 -5.559 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.588 8.789 -8.441 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.103 8.164 -7.821 1.00 0.00 H new ATOM 625 N ALA A 42 -3.019 5.742 -7.595 1.00 0.00 N ATOM 626 CA ALA A 42 -3.616 4.421 -7.687 1.00 0.00 C ATOM 627 C ALA A 42 -3.370 3.664 -6.380 1.00 0.00 C ATOM 628 O ALA A 42 -4.270 3.005 -5.861 1.00 0.00 O ATOM 629 CB ALA A 42 -3.047 3.686 -8.902 1.00 0.00 C ATOM 0 H ALA A 42 -2.550 6.058 -8.444 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.694 4.496 -7.828 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.495 2.695 -8.970 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.273 4.250 -9.807 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.967 3.589 -8.795 1.00 0.00 H new ATOM 635 N CYS A 43 -2.147 3.783 -5.885 1.00 0.00 N ATOM 636 CA CYS A 43 -1.771 3.118 -4.649 1.00 0.00 C ATOM 637 C CYS A 43 -2.509 3.798 -3.494 1.00 0.00 C ATOM 638 O CYS A 43 -3.248 3.148 -2.756 1.00 0.00 O ATOM 639 CB CYS A 43 -0.255 3.125 -4.441 1.00 0.00 C ATOM 640 SG CYS A 43 0.258 1.624 -3.529 1.00 0.00 S ATOM 0 H CYS A 43 -1.403 4.330 -6.318 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.060 2.068 -4.696 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.252 3.166 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.040 4.016 -3.887 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.724 0.772 -3.508 1.00 0.00 H new ATOM 646 N CYS A 44 -2.283 5.098 -3.374 1.00 0.00 N ATOM 647 CA CYS A 44 -2.918 5.874 -2.322 1.00 0.00 C ATOM 648 C CYS A 44 -4.383 5.444 -2.225 1.00 0.00 C ATOM 649 O CYS A 44 -4.827 4.969 -1.181 1.00 0.00 O ATOM 650 CB CYS A 44 -2.779 7.378 -2.566 1.00 0.00 C ATOM 651 SG CYS A 44 -3.721 8.306 -1.301 1.00 0.00 S ATOM 0 H CYS A 44 -1.669 5.634 -3.988 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.420 5.679 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.728 7.665 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.146 7.629 -3.561 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.270 8.008 -0.119 1.00 0.00 H new ATOM 657 N ALA A 45 -5.094 5.626 -3.328 1.00 0.00 N ATOM 658 CA ALA A 45 -6.500 5.263 -3.381 1.00 0.00 C ATOM 659 C ALA A 45 -6.700 3.914 -2.686 1.00 0.00 C ATOM 660 O ALA A 45 -7.586 3.771 -1.845 1.00 0.00 O ATOM 661 CB ALA A 45 -6.968 5.243 -4.837 1.00 0.00 C ATOM 0 H ALA A 45 -4.723 6.020 -4.192 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.107 5.999 -2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.023 4.971 -4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.832 6.231 -5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.384 4.513 -5.397 1.00 0.00 H new ATOM 667 N VAL A 46 -5.862 2.960 -3.063 1.00 0.00 N ATOM 668 CA VAL A 46 -5.936 1.628 -2.487 1.00 0.00 C ATOM 669 C VAL A 46 -5.571 1.699 -1.003 1.00 0.00 C ATOM 670 O VAL A 46 -6.377 1.345 -0.144 1.00 0.00 O ATOM 671 CB VAL A 46 -5.047 0.666 -3.276 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.100 -0.743 -2.682 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.433 0.652 -4.757 1.00 0.00 C ATOM 0 H VAL A 46 -5.128 3.083 -3.761 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.952 1.238 -2.554 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.020 1.022 -3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.459 -1.407 -3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.754 -0.716 -1.649 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.125 -1.112 -2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.785 -0.040 -5.295 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.470 0.333 -4.860 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.319 1.653 -5.172 1.00 0.00 H new ATOM 683 N LEU A 47 -4.354 2.157 -0.747 1.00 0.00 N ATOM 684 CA LEU A 47 -3.872 2.278 0.619 1.00 0.00 C ATOM 685 C LEU A 47 -5.000 2.803 1.509 1.00 0.00 C ATOM 686 O LEU A 47 -5.343 2.183 2.514 1.00 0.00 O ATOM 687 CB LEU A 47 -2.604 3.132 0.665 1.00 0.00 C ATOM 688 CG LEU A 47 -1.349 2.505 0.054 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.340 3.580 -0.352 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.736 1.471 1.000 1.00 0.00 C ATOM 0 H LEU A 47 -3.688 2.449 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.586 1.302 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.804 4.072 0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.393 3.378 1.706 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.639 1.977 -0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.542 3.107 -0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.792 4.244 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.050 4.157 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.154 1.041 0.541 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.464 1.953 1.939 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.461 0.681 1.195 1.00 0.00 H new ATOM 702 N SER A 48 -5.547 3.942 1.107 1.00 0.00 N ATOM 703 CA SER A 48 -6.629 4.557 1.855 1.00 0.00 C ATOM 704 C SER A 48 -7.607 3.485 2.340 1.00 0.00 C ATOM 705 O SER A 48 -8.074 3.534 3.477 1.00 0.00 O ATOM 706 CB SER A 48 -7.362 5.599 1.008 1.00 0.00 C ATOM 707 OG SER A 48 -8.657 5.894 1.525 1.00 0.00 O ATOM 0 H SER A 48 -5.260 4.454 0.273 1.00 0.00 H new ATOM 0 HA SER A 48 -6.200 5.066 2.718 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.771 6.514 0.968 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.455 5.234 -0.015 1.00 0.00 H new ATOM 0 HG SER A 48 -9.091 6.564 0.957 1.00 0.00 H new ATOM 713 N GLN A 49 -7.887 2.541 1.453 1.00 0.00 N ATOM 714 CA GLN A 49 -8.801 1.458 1.776 1.00 0.00 C ATOM 715 C GLN A 49 -8.045 0.307 2.442 1.00 0.00 C ATOM 716 O GLN A 49 -8.408 -0.131 3.532 1.00 0.00 O ATOM 717 CB GLN A 49 -9.544 0.977 0.528 1.00 0.00 C ATOM 718 CG GLN A 49 -10.596 1.998 0.090 1.00 0.00 C ATOM 719 CD GLN A 49 -11.830 1.936 0.993 1.00 0.00 C ATOM 720 OE1 GLN A 49 -12.720 1.121 0.817 1.00 0.00 O ATOM 721 NE2 GLN A 49 -11.832 2.842 1.967 1.00 0.00 N ATOM 0 H GLN A 49 -7.497 2.504 0.511 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.545 1.833 2.479 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -8.833 0.811 -0.282 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.024 0.020 0.732 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.169 3.001 0.120 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.887 1.806 -0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -11.054 3.495 2.057 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -12.612 2.883 2.623 1.00 0.00 H new ATOM 730 N GLU A 50 -7.006 -0.151 1.757 1.00 0.00 N ATOM 731 CA GLU A 50 -6.196 -1.243 2.269 1.00 0.00 C ATOM 732 C GLU A 50 -5.921 -1.047 3.761 1.00 0.00 C ATOM 733 O GLU A 50 -6.313 -1.875 4.582 1.00 0.00 O ATOM 734 CB GLU A 50 -4.889 -1.371 1.483 1.00 0.00 C ATOM 735 CG GLU A 50 -4.774 -2.750 0.831 1.00 0.00 C ATOM 736 CD GLU A 50 -5.749 -2.885 -0.341 1.00 0.00 C ATOM 737 OE1 GLU A 50 -6.830 -2.263 -0.255 1.00 0.00 O ATOM 738 OE2 GLU A 50 -5.391 -3.608 -1.296 1.00 0.00 O ATOM 0 H GLU A 50 -6.707 0.214 0.853 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.752 -2.172 2.141 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.844 -0.597 0.716 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.042 -1.208 2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.754 -2.906 0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.979 -3.524 1.570 1.00 0.00 H new ATOM 745 N SER A 51 -5.250 0.053 4.067 1.00 0.00 N ATOM 746 CA SER A 51 -4.919 0.368 5.446 1.00 0.00 C ATOM 747 C SER A 51 -6.130 0.115 6.347 1.00 0.00 C ATOM 748 O SER A 51 -6.059 -0.684 7.279 1.00 0.00 O ATOM 749 CB SER A 51 -4.450 1.819 5.583 1.00 0.00 C ATOM 750 OG SER A 51 -3.931 2.092 6.881 1.00 0.00 O ATOM 0 H SER A 51 -4.926 0.738 3.384 1.00 0.00 H new ATOM 0 HA SER A 51 -4.101 -0.281 5.757 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.684 2.024 4.836 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.284 2.490 5.377 1.00 0.00 H new ATOM 0 HG SER A 51 -3.641 3.027 6.927 1.00 0.00 H new ATOM 756 N THR A 52 -7.214 0.812 6.036 1.00 0.00 N ATOM 757 CA THR A 52 -8.438 0.672 6.805 1.00 0.00 C ATOM 758 C THR A 52 -8.677 -0.795 7.168 1.00 0.00 C ATOM 759 O THR A 52 -9.021 -1.109 8.306 1.00 0.00 O ATOM 760 CB THR A 52 -9.579 1.290 5.994 1.00 0.00 C ATOM 761 OG1 THR A 52 -9.194 2.653 5.836 1.00 0.00 O ATOM 762 CG2 THR A 52 -10.888 1.362 6.784 1.00 0.00 C ATOM 0 H THR A 52 -7.269 1.475 5.262 1.00 0.00 H new ATOM 0 HA THR A 52 -8.370 1.202 7.755 1.00 0.00 H new ATOM 0 HB THR A 52 -9.735 0.708 5.086 1.00 0.00 H new ATOM 0 HG1 THR A 52 -8.816 2.784 4.942 1.00 0.00 H new ATOM 0 HG21 THR A 52 -11.664 1.808 6.162 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.191 0.357 7.078 1.00 0.00 H new ATOM 0 HG23 THR A 52 -10.742 1.972 7.675 1.00 0.00 H new ATOM 770 N ARG A 53 -8.484 -1.655 6.178 1.00 0.00 N ATOM 771 CA ARG A 53 -8.673 -3.081 6.379 1.00 0.00 C ATOM 772 C ARG A 53 -7.863 -3.560 7.586 1.00 0.00 C ATOM 773 O ARG A 53 -8.359 -4.333 8.403 1.00 0.00 O ATOM 774 CB ARG A 53 -8.247 -3.873 5.141 1.00 0.00 C ATOM 775 CG ARG A 53 -8.971 -5.219 5.075 1.00 0.00 C ATOM 776 CD ARG A 53 -8.690 -5.929 3.749 1.00 0.00 C ATOM 777 NE ARG A 53 -9.902 -6.643 3.290 1.00 0.00 N ATOM 778 CZ ARG A 53 -11.042 -6.035 2.933 1.00 0.00 C ATOM 779 NH1 ARG A 53 -11.131 -4.699 2.979 1.00 0.00 N ATOM 780 NH2 ARG A 53 -12.092 -6.763 2.529 1.00 0.00 N ATOM 0 H ARG A 53 -8.199 -1.391 5.235 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.734 -3.252 6.559 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -8.464 -3.295 4.243 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.170 -4.036 5.162 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.650 -5.849 5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.044 -5.065 5.189 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.379 -5.203 2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.867 -6.634 3.872 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.868 -7.661 3.242 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -10.331 -4.145 3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.998 -4.236 2.707 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -12.024 -7.780 2.493 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -12.959 -6.300 2.257 1.00 0.00 H new ATOM 794 N TYR A 54 -6.630 -3.080 7.658 1.00 0.00 N ATOM 795 CA TYR A 54 -5.747 -3.449 8.751 1.00 0.00 C ATOM 796 C TYR A 54 -6.082 -2.660 10.018 1.00 0.00 C ATOM 797 O TYR A 54 -5.797 -3.108 11.127 1.00 0.00 O ATOM 798 CB TYR A 54 -4.334 -3.080 8.294 1.00 0.00 C ATOM 799 CG TYR A 54 -3.708 -4.091 7.330 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.420 -4.528 6.232 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.432 -4.564 7.559 1.00 0.00 C ATOM 802 CE1 TYR A 54 -3.831 -5.479 5.325 1.00 0.00 C ATOM 803 CE2 TYR A 54 -1.843 -5.515 6.652 1.00 0.00 C ATOM 804 CZ TYR A 54 -2.572 -5.925 5.580 1.00 0.00 C ATOM 805 OH TYR A 54 -2.016 -6.823 4.723 1.00 0.00 O ATOM 0 H TYR A 54 -6.222 -2.439 6.977 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.848 -4.509 8.985 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.363 -2.103 7.812 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.693 -2.984 9.170 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.418 -4.157 6.053 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.875 -4.221 8.418 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.377 -5.830 4.462 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.846 -5.894 6.819 1.00 0.00 H new ATOM 0 HH TYR A 54 -1.114 -7.052 5.029 1.00 0.00 H new