USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=10 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 36 ASN : amide:sc= 0.235 X(o=-1.5,f=-1.4) USER MOD Set 1.2: A 43 CYS SG : rot -120:sc= -1.76 USER MOD Single : A 8 GLN : amide:sc= -0.227 K(o=-0.23,f=-1.7!) USER MOD Single : A 12 GLN : amide:sc= -0.0098 K(o=-0.0098,f=-1.4!) USER MOD Single : A 15 HIS : no HD1:sc= -0.0105 X(o=-0.011,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.201 K(o=-0.2,f=-1.2!) 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 32 CYS SG : rot 180:sc= -1.83 USER MOD Single : A 33 MET CE :methyl 144:sc= -1.15 (180deg=-1.65) USER MOD Single : A 35 GLN : amide:sc= -0.152 K(o=-0.15,f=-1.4!) USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 38 ASN :FLIP amide:sc= -0.273 F(o=-0.82,f=-0.27) USER MOD Single : A 39 ASN : amide:sc= -2.17! C(o=-2.2!,f=-2.3!) USER MOD Single : A 44 CYS SG : rot 46:sc= 0.142 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.424 K(o=-0.42,f=-2.3!) USER MOD Single : A 51 SER OG : rot 100:sc= -0.277 USER MOD Single : A 52 THR OG1 : rot 95:sc= 0.234 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 9.907 -3.179 -11.451 1.00 0.00 N ATOM 67 CA GLN A 8 10.618 -3.087 -10.188 1.00 0.00 C ATOM 68 C GLN A 8 9.991 -2.008 -9.303 1.00 0.00 C ATOM 69 O GLN A 8 9.668 -0.920 -9.779 1.00 0.00 O ATOM 70 CB GLN A 8 12.106 -2.813 -10.414 1.00 0.00 C ATOM 71 CG GLN A 8 12.789 -4.010 -11.080 1.00 0.00 C ATOM 72 CD GLN A 8 14.200 -4.214 -10.526 1.00 0.00 C ATOM 73 OE1 GLN A 8 14.509 -3.865 -9.398 1.00 0.00 O ATOM 74 NE2 GLN A 8 15.037 -4.798 -11.379 1.00 0.00 N ATOM 0 HA GLN A 8 10.532 -4.045 -9.676 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.226 -1.928 -11.038 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.589 -2.598 -9.461 1.00 0.00 H new ATOM 0 HG2 GLN A 8 12.196 -4.910 -10.915 1.00 0.00 H new ATOM 0 HG3 GLN A 8 12.837 -3.853 -12.158 1.00 0.00 H new ATOM 0 HE21 GLN A 8 14.714 -5.065 -12.309 1.00 0.00 H new ATOM 0 HE22 GLN A 8 16.002 -4.979 -11.103 1.00 0.00 H new ATOM 83 N ILE A 9 9.837 -2.345 -8.031 1.00 0.00 N ATOM 84 CA ILE A 9 9.254 -1.419 -7.076 1.00 0.00 C ATOM 85 C ILE A 9 9.841 -0.024 -7.302 1.00 0.00 C ATOM 86 O ILE A 9 11.015 0.112 -7.643 1.00 0.00 O ATOM 87 CB ILE A 9 9.435 -1.937 -5.648 1.00 0.00 C ATOM 88 CG1 ILE A 9 8.331 -2.931 -5.281 1.00 0.00 C ATOM 89 CG2 ILE A 9 9.519 -0.780 -4.651 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.001 -2.212 -5.048 1.00 0.00 C ATOM 0 H ILE A 9 10.106 -3.248 -7.640 1.00 0.00 H new ATOM 0 HA ILE A 9 8.178 -1.342 -7.229 1.00 0.00 H new ATOM 0 HB ILE A 9 10.382 -2.474 -5.598 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.217 -3.664 -6.079 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.614 -3.479 -4.383 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.648 -1.176 -3.644 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.368 -0.144 -4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.601 -0.194 -4.696 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.234 -2.941 -4.789 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.112 -1.497 -4.233 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.708 -1.685 -5.956 1.00 0.00 H new ATOM 102 N ASP A 10 8.996 0.978 -7.104 1.00 0.00 N ATOM 103 CA ASP A 10 9.415 2.357 -7.283 1.00 0.00 C ATOM 104 C ASP A 10 9.451 3.055 -5.921 1.00 0.00 C ATOM 105 O ASP A 10 8.415 3.480 -5.411 1.00 0.00 O ATOM 106 CB ASP A 10 8.437 3.119 -8.179 1.00 0.00 C ATOM 107 CG ASP A 10 8.834 4.564 -8.487 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.303 5.237 -7.545 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.658 4.963 -9.659 1.00 0.00 O ATOM 0 H ASP A 10 8.023 0.861 -6.821 1.00 0.00 H new ATOM 0 HA ASP A 10 10.401 2.352 -7.749 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.333 2.578 -9.120 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.457 3.121 -7.702 1.00 0.00 H new ATOM 114 N PHE A 11 10.653 3.152 -5.373 1.00 0.00 N ATOM 115 CA PHE A 11 10.836 3.791 -4.081 1.00 0.00 C ATOM 116 C PHE A 11 10.331 5.235 -4.107 1.00 0.00 C ATOM 117 O PHE A 11 9.482 5.614 -3.301 1.00 0.00 O ATOM 118 CB PHE A 11 12.339 3.794 -3.793 1.00 0.00 C ATOM 119 CG PHE A 11 12.849 2.510 -3.135 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.103 1.375 -3.192 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.049 2.505 -2.495 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.576 0.183 -2.582 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.522 1.313 -1.884 1.00 0.00 C ATOM 124 CZ PHE A 11 13.776 0.177 -1.941 1.00 0.00 C ATOM 0 H PHE A 11 11.510 2.799 -5.800 1.00 0.00 H new ATOM 0 HA PHE A 11 10.276 3.252 -3.317 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.877 3.950 -4.728 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.573 4.639 -3.146 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.151 1.380 -3.701 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.642 3.407 -2.451 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.983 -0.719 -2.627 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.474 1.309 -1.374 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.136 -0.730 -1.478 1.00 0.00 H new ATOM 134 N GLN A 12 10.874 6.002 -5.041 1.00 0.00 N ATOM 135 CA GLN A 12 10.489 7.396 -5.182 1.00 0.00 C ATOM 136 C GLN A 12 8.969 7.538 -5.094 1.00 0.00 C ATOM 137 O GLN A 12 8.464 8.492 -4.503 1.00 0.00 O ATOM 138 CB GLN A 12 11.019 7.981 -6.493 1.00 0.00 C ATOM 139 CG GLN A 12 11.048 9.509 -6.439 1.00 0.00 C ATOM 140 CD GLN A 12 11.873 10.083 -7.593 1.00 0.00 C ATOM 141 OE1 GLN A 12 12.733 9.430 -8.160 1.00 0.00 O ATOM 142 NE2 GLN A 12 11.564 11.339 -7.906 1.00 0.00 N ATOM 0 H GLN A 12 11.578 5.684 -5.708 1.00 0.00 H new ATOM 0 HA GLN A 12 10.935 7.961 -4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 12 12.022 7.601 -6.685 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.390 7.655 -7.321 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.031 9.897 -6.486 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.470 9.835 -5.488 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.832 11.828 -7.390 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.059 11.813 -8.662 1.00 0.00 H new ATOM 151 N VAL A 13 8.280 6.575 -5.690 1.00 0.00 N ATOM 152 CA VAL A 13 6.828 6.581 -5.686 1.00 0.00 C ATOM 153 C VAL A 13 6.324 6.122 -4.316 1.00 0.00 C ATOM 154 O VAL A 13 5.308 6.614 -3.828 1.00 0.00 O ATOM 155 CB VAL A 13 6.297 5.723 -6.836 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.783 5.533 -6.726 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.678 6.325 -8.190 1.00 0.00 C ATOM 0 H VAL A 13 8.702 5.785 -6.179 1.00 0.00 H new ATOM 0 HA VAL A 13 6.450 7.590 -5.850 1.00 0.00 H new ATOM 0 HB VAL A 13 6.763 4.740 -6.763 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.432 4.920 -7.556 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.546 5.039 -5.784 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.291 6.505 -6.760 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.289 5.696 -8.990 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.254 7.325 -8.276 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.764 6.383 -8.270 1.00 0.00 H new ATOM 167 N LEU A 14 7.058 5.185 -3.735 1.00 0.00 N ATOM 168 CA LEU A 14 6.698 4.654 -2.431 1.00 0.00 C ATOM 169 C LEU A 14 6.849 5.753 -1.378 1.00 0.00 C ATOM 170 O LEU A 14 5.902 6.060 -0.656 1.00 0.00 O ATOM 171 CB LEU A 14 7.509 3.393 -2.124 1.00 0.00 C ATOM 172 CG LEU A 14 8.038 3.268 -0.694 1.00 0.00 C ATOM 173 CD1 LEU A 14 6.946 2.763 0.252 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.289 2.388 -0.647 1.00 0.00 C ATOM 0 H LEU A 14 7.900 4.780 -4.143 1.00 0.00 H new ATOM 0 HA LEU A 14 5.653 4.344 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.887 2.524 -2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.356 3.354 -2.809 1.00 0.00 H new ATOM 0 HG LEU A 14 8.329 4.260 -0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.348 2.683 1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.110 3.462 0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.601 1.784 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.645 2.316 0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.047 1.392 -1.018 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.067 2.829 -1.270 1.00 0.00 H new ATOM 186 N HIS A 15 8.047 6.316 -1.324 1.00 0.00 N ATOM 187 CA HIS A 15 8.334 7.375 -0.371 1.00 0.00 C ATOM 188 C HIS A 15 7.132 8.317 -0.274 1.00 0.00 C ATOM 189 O HIS A 15 6.587 8.524 0.809 1.00 0.00 O ATOM 190 CB HIS A 15 9.629 8.102 -0.741 1.00 0.00 C ATOM 191 CG HIS A 15 10.202 8.941 0.376 1.00 0.00 C ATOM 192 ND1 HIS A 15 11.412 8.655 0.983 1.00 0.00 N ATOM 193 CD2 HIS A 15 9.719 10.061 0.988 1.00 0.00 C ATOM 194 CE1 HIS A 15 11.638 9.567 1.918 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.587 10.437 1.920 1.00 0.00 N ATOM 0 H HIS A 15 8.830 6.059 -1.925 1.00 0.00 H new ATOM 0 HA HIS A 15 8.496 6.946 0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.372 7.366 -1.047 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.441 8.742 -1.603 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.789 10.557 0.754 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.502 9.613 2.564 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.485 11.244 2.536 1.00 0.00 H new ATOM 203 N ASP A 16 6.755 8.864 -1.420 1.00 0.00 N ATOM 204 CA ASP A 16 5.628 9.779 -1.478 1.00 0.00 C ATOM 205 C ASP A 16 4.447 9.176 -0.714 1.00 0.00 C ATOM 206 O ASP A 16 3.778 9.870 0.051 1.00 0.00 O ATOM 207 CB ASP A 16 5.184 10.017 -2.923 1.00 0.00 C ATOM 208 CG ASP A 16 4.517 11.369 -3.180 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.393 11.554 -2.666 1.00 0.00 O ATOM 210 OD2 ASP A 16 5.146 12.187 -3.885 1.00 0.00 O ATOM 0 H ASP A 16 7.210 8.691 -2.316 1.00 0.00 H new ATOM 0 HA ASP A 16 5.940 10.725 -1.036 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.054 9.928 -3.574 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.490 9.226 -3.209 1.00 0.00 H new ATOM 215 N LEU A 17 4.227 7.891 -0.947 1.00 0.00 N ATOM 216 CA LEU A 17 3.139 7.187 -0.291 1.00 0.00 C ATOM 217 C LEU A 17 3.452 7.050 1.201 1.00 0.00 C ATOM 218 O LEU A 17 2.627 7.394 2.046 1.00 0.00 O ATOM 219 CB LEU A 17 2.868 5.851 -0.987 1.00 0.00 C ATOM 220 CG LEU A 17 2.282 5.937 -2.397 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.645 4.698 -3.218 1.00 0.00 C ATOM 222 CD2 LEU A 17 0.770 6.170 -2.350 1.00 0.00 C ATOM 0 H LEU A 17 4.784 7.319 -1.581 1.00 0.00 H new ATOM 0 HA LEU A 17 2.213 7.757 -0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.803 5.294 -1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.185 5.272 -0.366 1.00 0.00 H new ATOM 0 HG LEU A 17 2.725 6.797 -2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.216 4.785 -4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.729 4.617 -3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.249 3.808 -2.729 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.379 6.227 -3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.291 5.345 -1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.562 7.104 -1.828 1.00 0.00 H new ATOM 234 N ARG A 18 4.646 6.548 1.479 1.00 0.00 N ATOM 235 CA ARG A 18 5.078 6.362 2.854 1.00 0.00 C ATOM 236 C ARG A 18 4.608 7.532 3.721 1.00 0.00 C ATOM 237 O ARG A 18 4.093 7.327 4.819 1.00 0.00 O ATOM 238 CB ARG A 18 6.602 6.251 2.942 1.00 0.00 C ATOM 239 CG ARG A 18 7.099 4.974 2.261 1.00 0.00 C ATOM 240 CD ARG A 18 7.887 4.102 3.240 1.00 0.00 C ATOM 241 NE ARG A 18 9.110 3.586 2.587 1.00 0.00 N ATOM 242 CZ ARG A 18 10.036 2.841 3.206 1.00 0.00 C ATOM 243 NH1 ARG A 18 9.883 2.520 4.498 1.00 0.00 N ATOM 244 NH2 ARG A 18 11.115 2.417 2.534 1.00 0.00 N ATOM 0 H ARG A 18 5.328 6.264 0.776 1.00 0.00 H new ATOM 0 HA ARG A 18 4.636 5.435 3.218 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.061 7.121 2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.911 6.254 3.987 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.251 4.412 1.870 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.729 5.233 1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.154 4.682 4.123 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.268 3.271 3.579 1.00 0.00 H new ATOM 0 HE ARG A 18 9.258 3.812 1.603 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.062 2.843 5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.588 1.953 4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.232 2.661 1.551 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.819 1.850 3.006 1.00 0.00 H new ATOM 258 N GLN A 19 4.802 8.732 3.195 1.00 0.00 N ATOM 259 CA GLN A 19 4.404 9.935 3.907 1.00 0.00 C ATOM 260 C GLN A 19 2.895 9.928 4.157 1.00 0.00 C ATOM 261 O GLN A 19 2.446 10.172 5.276 1.00 0.00 O ATOM 262 CB GLN A 19 4.828 11.190 3.142 1.00 0.00 C ATOM 263 CG GLN A 19 6.204 11.674 3.603 1.00 0.00 C ATOM 264 CD GLN A 19 6.085 12.941 4.452 1.00 0.00 C ATOM 265 OE1 GLN A 19 5.042 13.254 5.003 1.00 0.00 O ATOM 266 NE2 GLN A 19 7.208 13.650 4.528 1.00 0.00 N ATOM 0 H GLN A 19 5.230 8.898 2.284 1.00 0.00 H new ATOM 0 HA GLN A 19 4.912 9.949 4.871 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.852 10.978 2.073 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.091 11.979 3.294 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.694 10.890 4.180 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.833 11.872 2.735 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.046 13.331 4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.231 14.512 5.072 1.00 0.00 H new ATOM 275 N LYS A 20 2.152 9.647 3.096 1.00 0.00 N ATOM 276 CA LYS A 20 0.703 9.606 3.187 1.00 0.00 C ATOM 277 C LYS A 20 0.284 8.425 4.064 1.00 0.00 C ATOM 278 O LYS A 20 -0.738 8.485 4.746 1.00 0.00 O ATOM 279 CB LYS A 20 0.079 9.586 1.790 1.00 0.00 C ATOM 280 CG LYS A 20 0.161 10.965 1.132 1.00 0.00 C ATOM 281 CD LYS A 20 -0.365 10.920 -0.304 1.00 0.00 C ATOM 282 CE LYS A 20 -0.714 12.324 -0.804 1.00 0.00 C ATOM 283 NZ LYS A 20 -2.180 12.521 -0.814 1.00 0.00 N ATOM 0 H LYS A 20 2.527 9.446 2.169 1.00 0.00 H new ATOM 0 HA LYS A 20 0.326 10.509 3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.593 8.852 1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.963 9.273 1.858 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.417 11.684 1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.194 11.312 1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.386 10.474 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.248 10.283 -0.352 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.245 13.071 -0.164 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.315 12.469 -1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.399 13.478 -1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.620 11.820 -1.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.553 12.404 0.150 1.00 0.00 H new ATOM 297 N PHE A 21 1.096 7.379 4.019 1.00 0.00 N ATOM 298 CA PHE A 21 0.822 6.185 4.801 1.00 0.00 C ATOM 299 C PHE A 21 2.028 5.808 5.665 1.00 0.00 C ATOM 300 O PHE A 21 2.709 4.822 5.389 1.00 0.00 O ATOM 301 CB PHE A 21 0.546 5.054 3.810 1.00 0.00 C ATOM 302 CG PHE A 21 -0.588 5.351 2.826 1.00 0.00 C ATOM 303 CD1 PHE A 21 -1.877 5.097 3.177 1.00 0.00 C ATOM 304 CD2 PHE A 21 -0.306 5.870 1.601 1.00 0.00 C ATOM 305 CE1 PHE A 21 -2.929 5.373 2.264 1.00 0.00 C ATOM 306 CE2 PHE A 21 -1.358 6.146 0.688 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.647 5.892 1.039 1.00 0.00 C ATOM 0 H PHE A 21 1.944 7.333 3.453 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.026 6.360 5.463 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.457 4.847 3.247 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.303 4.149 4.366 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.101 4.685 4.150 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.718 6.072 1.323 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.953 5.171 2.542 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.134 6.558 -0.285 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.447 6.103 0.345 1.00 0.00 H new ATOM 317 N PRO A 22 2.260 6.634 6.720 1.00 0.00 N ATOM 318 CA PRO A 22 3.372 6.396 7.625 1.00 0.00 C ATOM 319 C PRO A 22 3.074 5.225 8.564 1.00 0.00 C ATOM 320 O PRO A 22 3.964 4.437 8.881 1.00 0.00 O ATOM 321 CB PRO A 22 3.567 7.712 8.361 1.00 0.00 C ATOM 322 CG PRO A 22 2.272 8.487 8.180 1.00 0.00 C ATOM 323 CD PRO A 22 1.474 7.811 7.078 1.00 0.00 C ATOM 0 HA PRO A 22 4.284 6.106 7.104 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.776 7.542 9.417 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.413 8.265 7.954 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.703 8.501 9.109 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.481 9.524 7.918 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.479 7.532 7.424 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.340 8.473 6.223 1.00 0.00 H new ATOM 331 N GLU A 23 1.819 5.147 8.981 1.00 0.00 N ATOM 332 CA GLU A 23 1.393 4.085 9.877 1.00 0.00 C ATOM 333 C GLU A 23 1.000 2.842 9.076 1.00 0.00 C ATOM 334 O GLU A 23 -0.059 2.260 9.307 1.00 0.00 O ATOM 335 CB GLU A 23 0.240 4.549 10.769 1.00 0.00 C ATOM 336 CG GLU A 23 -0.969 4.966 9.930 1.00 0.00 C ATOM 337 CD GLU A 23 -2.249 4.954 10.769 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.403 3.994 11.555 1.00 0.00 O ATOM 339 OE2 GLU A 23 -3.044 5.904 10.605 1.00 0.00 O ATOM 0 H GLU A 23 1.083 5.802 8.715 1.00 0.00 H new ATOM 0 HA GLU A 23 2.229 3.827 10.526 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.044 3.746 11.449 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.566 5.387 11.385 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.807 5.964 9.522 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.079 4.289 9.083 1.00 0.00 H new ATOM 346 N VAL A 24 1.874 2.471 8.152 1.00 0.00 N ATOM 347 CA VAL A 24 1.631 1.307 7.317 1.00 0.00 C ATOM 348 C VAL A 24 2.949 0.562 7.092 1.00 0.00 C ATOM 349 O VAL A 24 4.001 1.184 6.952 1.00 0.00 O ATOM 350 CB VAL A 24 0.955 1.732 6.012 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.847 0.554 5.041 1.00 0.00 C ATOM 352 CG2 VAL A 24 -0.420 2.347 6.282 1.00 0.00 C ATOM 0 H VAL A 24 2.751 2.956 7.963 1.00 0.00 H new ATOM 0 HA VAL A 24 0.948 0.617 7.812 1.00 0.00 H new ATOM 0 HB VAL A 24 1.578 2.495 5.545 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.363 0.883 4.122 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.844 0.179 4.812 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.257 -0.241 5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.879 2.641 5.338 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.054 1.615 6.782 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.307 3.224 6.919 1.00 0.00 H new ATOM 362 N PRO A 25 2.845 -0.793 7.064 1.00 0.00 N ATOM 363 CA PRO A 25 4.016 -1.629 6.858 1.00 0.00 C ATOM 364 C PRO A 25 4.462 -1.598 5.395 1.00 0.00 C ATOM 365 O PRO A 25 3.774 -2.124 4.521 1.00 0.00 O ATOM 366 CB PRO A 25 3.596 -3.015 7.322 1.00 0.00 C ATOM 367 CG PRO A 25 2.076 -3.008 7.332 1.00 0.00 C ATOM 368 CD PRO A 25 1.615 -1.563 7.226 1.00 0.00 C ATOM 0 HA PRO A 25 4.884 -1.282 7.418 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.979 -3.784 6.651 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.992 -3.232 8.314 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.686 -3.595 6.500 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.698 -3.463 8.248 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.945 -1.422 6.378 1.00 0.00 H new ATOM 0 HD3 PRO A 25 1.069 -1.255 8.118 1.00 0.00 H new ATOM 376 N GLU A 26 5.611 -0.977 5.173 1.00 0.00 N ATOM 377 CA GLU A 26 6.157 -0.871 3.831 1.00 0.00 C ATOM 378 C GLU A 26 5.951 -2.182 3.069 1.00 0.00 C ATOM 379 O GLU A 26 5.369 -2.189 1.985 1.00 0.00 O ATOM 380 CB GLU A 26 7.637 -0.486 3.870 1.00 0.00 C ATOM 381 CG GLU A 26 8.148 -0.132 2.472 1.00 0.00 C ATOM 382 CD GLU A 26 9.520 -0.759 2.215 1.00 0.00 C ATOM 383 OE1 GLU A 26 10.355 -0.698 3.143 1.00 0.00 O ATOM 384 OE2 GLU A 26 9.703 -1.284 1.095 1.00 0.00 O ATOM 0 H GLU A 26 6.179 -0.542 5.900 1.00 0.00 H new ATOM 0 HA GLU A 26 5.624 -0.080 3.304 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.778 0.363 4.539 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.221 -1.312 4.276 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.438 -0.481 1.722 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.214 0.951 2.368 1.00 0.00 H new ATOM 391 N VAL A 27 6.440 -3.259 3.665 1.00 0.00 N ATOM 392 CA VAL A 27 6.317 -4.572 3.056 1.00 0.00 C ATOM 393 C VAL A 27 4.932 -4.706 2.419 1.00 0.00 C ATOM 394 O VAL A 27 4.802 -5.234 1.315 1.00 0.00 O ATOM 395 CB VAL A 27 6.605 -5.659 4.093 1.00 0.00 C ATOM 396 CG1 VAL A 27 6.137 -5.227 5.485 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.964 -6.988 3.688 1.00 0.00 C ATOM 0 H VAL A 27 6.922 -3.249 4.564 1.00 0.00 H new ATOM 0 HA VAL A 27 7.054 -4.695 2.262 1.00 0.00 H new ATOM 0 HB VAL A 27 7.684 -5.806 4.132 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.354 -6.018 6.203 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.660 -4.317 5.779 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.064 -5.038 5.466 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.184 -7.743 4.443 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.885 -6.861 3.606 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.366 -7.308 2.727 1.00 0.00 H new ATOM 407 N VAL A 28 3.934 -4.220 3.141 1.00 0.00 N ATOM 408 CA VAL A 28 2.564 -4.279 2.660 1.00 0.00 C ATOM 409 C VAL A 28 2.366 -3.226 1.567 1.00 0.00 C ATOM 410 O VAL A 28 1.784 -3.513 0.522 1.00 0.00 O ATOM 411 CB VAL A 28 1.591 -4.117 3.829 1.00 0.00 C ATOM 412 CG1 VAL A 28 0.162 -3.897 3.328 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.662 -5.321 4.772 1.00 0.00 C ATOM 0 H VAL A 28 4.046 -3.783 4.056 1.00 0.00 H new ATOM 0 HA VAL A 28 2.357 -5.252 2.215 1.00 0.00 H new ATOM 0 HB VAL A 28 1.888 -3.232 4.392 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.509 -3.785 4.180 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.126 -2.996 2.716 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.150 -4.754 2.731 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.961 -5.181 5.595 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.403 -6.227 4.225 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.673 -5.413 5.169 1.00 0.00 H new ATOM 423 N VAL A 29 2.861 -2.029 1.847 1.00 0.00 N ATOM 424 CA VAL A 29 2.746 -0.932 0.901 1.00 0.00 C ATOM 425 C VAL A 29 3.274 -1.383 -0.463 1.00 0.00 C ATOM 426 O VAL A 29 2.637 -1.145 -1.488 1.00 0.00 O ATOM 427 CB VAL A 29 3.467 0.304 1.443 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.438 1.445 0.425 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.869 0.746 2.780 1.00 0.00 C ATOM 0 H VAL A 29 3.342 -1.795 2.715 1.00 0.00 H new ATOM 0 HA VAL A 29 1.702 -0.650 0.768 1.00 0.00 H new ATOM 0 HB VAL A 29 4.509 0.035 1.616 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.957 2.311 0.835 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.932 1.126 -0.493 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.404 1.711 0.206 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.400 1.626 3.143 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.815 0.988 2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.966 -0.061 3.506 1.00 0.00 H new ATOM 439 N SER A 30 4.432 -2.025 -0.430 1.00 0.00 N ATOM 440 CA SER A 30 5.052 -2.511 -1.651 1.00 0.00 C ATOM 441 C SER A 30 4.053 -3.354 -2.446 1.00 0.00 C ATOM 442 O SER A 30 3.671 -2.987 -3.556 1.00 0.00 O ATOM 443 CB SER A 30 6.309 -3.328 -1.343 1.00 0.00 C ATOM 444 OG SER A 30 6.581 -4.292 -2.357 1.00 0.00 O ATOM 0 H SER A 30 4.957 -2.220 0.422 1.00 0.00 H new ATOM 0 HA SER A 30 5.348 -1.650 -2.250 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.162 -2.657 -1.243 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.187 -3.834 -0.385 1.00 0.00 H new ATOM 0 HG SER A 30 7.391 -4.791 -2.125 1.00 0.00 H new ATOM 450 N ARG A 31 3.659 -4.468 -1.848 1.00 0.00 N ATOM 451 CA ARG A 31 2.712 -5.366 -2.486 1.00 0.00 C ATOM 452 C ARG A 31 1.596 -4.567 -3.163 1.00 0.00 C ATOM 453 O ARG A 31 1.202 -4.874 -4.287 1.00 0.00 O ATOM 454 CB ARG A 31 2.095 -6.330 -1.470 1.00 0.00 C ATOM 455 CG ARG A 31 1.716 -7.655 -2.133 1.00 0.00 C ATOM 456 CD ARG A 31 0.744 -8.448 -1.256 1.00 0.00 C ATOM 457 NE ARG A 31 -0.213 -9.192 -2.106 1.00 0.00 N ATOM 458 CZ ARG A 31 -1.298 -8.645 -2.671 1.00 0.00 C ATOM 459 NH1 ARG A 31 -1.571 -7.347 -2.480 1.00 0.00 N ATOM 460 NH2 ARG A 31 -2.111 -9.397 -3.426 1.00 0.00 N ATOM 0 H ARG A 31 3.979 -4.770 -0.928 1.00 0.00 H new ATOM 0 HA ARG A 31 3.256 -5.944 -3.234 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.802 -6.513 -0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.210 -5.876 -1.023 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.261 -7.463 -3.105 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.614 -8.246 -2.313 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.296 -9.142 -0.622 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.205 -7.772 -0.593 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.035 -10.183 -2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.953 -6.775 -1.904 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.397 -6.931 -2.910 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.904 -10.385 -3.570 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.937 -8.981 -3.856 1.00 0.00 H new ATOM 474 N CYS A 32 1.119 -3.557 -2.450 1.00 0.00 N ATOM 475 CA CYS A 32 0.057 -2.712 -2.967 1.00 0.00 C ATOM 476 C CYS A 32 0.541 -2.076 -4.272 1.00 0.00 C ATOM 477 O CYS A 32 -0.170 -2.090 -5.275 1.00 0.00 O ATOM 478 CB CYS A 32 -0.377 -1.659 -1.945 1.00 0.00 C ATOM 479 SG CYS A 32 -2.195 -1.692 -1.745 1.00 0.00 S ATOM 0 H CYS A 32 1.449 -3.305 -1.518 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.828 -3.317 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.106 -1.850 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.057 -0.670 -2.272 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.552 -0.796 -0.874 1.00 0.00 H new ATOM 485 N MET A 33 1.748 -1.532 -4.215 1.00 0.00 N ATOM 486 CA MET A 33 2.336 -0.892 -5.379 1.00 0.00 C ATOM 487 C MET A 33 2.488 -1.886 -6.533 1.00 0.00 C ATOM 488 O MET A 33 1.952 -1.669 -7.619 1.00 0.00 O ATOM 489 CB MET A 33 3.708 -0.323 -5.011 1.00 0.00 C ATOM 490 CG MET A 33 3.567 0.945 -4.166 1.00 0.00 C ATOM 491 SD MET A 33 3.861 2.387 -5.176 1.00 0.00 S ATOM 492 CE MET A 33 5.619 2.225 -5.443 1.00 0.00 C ATOM 0 H MET A 33 2.335 -1.521 -3.381 1.00 0.00 H new ATOM 0 HA MET A 33 1.674 -0.088 -5.701 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.280 -1.070 -4.460 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.268 -0.099 -5.919 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.569 0.993 -3.731 1.00 0.00 H new ATOM 0 HG3 MET A 33 4.275 0.921 -3.338 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.867 2.561 -6.450 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.155 2.834 -4.715 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.910 1.181 -5.327 1.00 0.00 H new ATOM 502 N LEU A 34 3.221 -2.954 -6.258 1.00 0.00 N ATOM 503 CA LEU A 34 3.450 -3.982 -7.260 1.00 0.00 C ATOM 504 C LEU A 34 2.129 -4.315 -7.955 1.00 0.00 C ATOM 505 O LEU A 34 2.120 -4.744 -9.107 1.00 0.00 O ATOM 506 CB LEU A 34 4.139 -5.197 -6.633 1.00 0.00 C ATOM 507 CG LEU A 34 5.655 -5.091 -6.457 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.215 -6.341 -5.775 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.344 -4.810 -7.794 1.00 0.00 C ATOM 0 H LEU A 34 3.664 -3.130 -5.356 1.00 0.00 H new ATOM 0 HA LEU A 34 4.132 -3.619 -8.029 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.692 -5.380 -5.656 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.925 -6.070 -7.250 1.00 0.00 H new ATOM 0 HG LEU A 34 5.865 -4.245 -5.803 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.294 -6.241 -5.662 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.756 -6.456 -4.793 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.994 -7.218 -6.384 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.421 -4.739 -7.641 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.129 -5.620 -8.491 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.973 -3.870 -8.204 1.00 0.00 H new ATOM 521 N GLN A 35 1.043 -4.104 -7.224 1.00 0.00 N ATOM 522 CA GLN A 35 -0.281 -4.377 -7.756 1.00 0.00 C ATOM 523 C GLN A 35 -0.714 -3.255 -8.702 1.00 0.00 C ATOM 524 O GLN A 35 -1.281 -3.516 -9.762 1.00 0.00 O ATOM 525 CB GLN A 35 -1.297 -4.565 -6.628 1.00 0.00 C ATOM 526 CG GLN A 35 -1.711 -6.032 -6.502 1.00 0.00 C ATOM 527 CD GLN A 35 -3.203 -6.156 -6.184 1.00 0.00 C ATOM 528 OE1 GLN A 35 -3.858 -5.209 -5.780 1.00 0.00 O ATOM 529 NE2 GLN A 35 -3.701 -7.372 -6.387 1.00 0.00 N ATOM 0 H GLN A 35 1.054 -3.747 -6.268 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.239 -5.308 -8.322 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.868 -4.222 -5.686 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.177 -3.950 -6.820 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.489 -6.557 -7.431 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.127 -6.512 -5.717 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -3.097 -8.120 -6.727 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.687 -7.556 -6.203 1.00 0.00 H new ATOM 538 N ASN A 36 -0.431 -2.030 -8.284 1.00 0.00 N ATOM 539 CA ASN A 36 -0.784 -0.867 -9.081 1.00 0.00 C ATOM 540 C ASN A 36 0.398 -0.489 -9.976 1.00 0.00 C ATOM 541 O ASN A 36 0.534 0.667 -10.375 1.00 0.00 O ATOM 542 CB ASN A 36 -1.106 0.334 -8.190 1.00 0.00 C ATOM 543 CG ASN A 36 -2.333 0.057 -7.319 1.00 0.00 C ATOM 544 OD1 ASN A 36 -3.468 0.118 -7.762 1.00 0.00 O ATOM 545 ND2 ASN A 36 -2.042 -0.250 -6.058 1.00 0.00 N ATOM 0 H ASN A 36 0.039 -1.817 -7.404 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.661 -1.120 -9.676 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.249 0.561 -7.556 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.286 1.213 -8.809 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.791 -0.452 -5.396 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.069 -0.283 -5.753 1.00 0.00 H new ATOM 552 N ASN A 37 1.224 -1.484 -10.263 1.00 0.00 N ATOM 553 CA ASN A 37 2.390 -1.271 -11.103 1.00 0.00 C ATOM 554 C ASN A 37 3.112 0.001 -10.652 1.00 0.00 C ATOM 555 O ASN A 37 3.400 0.877 -11.466 1.00 0.00 O ATOM 556 CB ASN A 37 1.988 -1.092 -12.569 1.00 0.00 C ATOM 557 CG ASN A 37 1.796 -2.446 -13.254 1.00 0.00 C ATOM 558 OD1 ASN A 37 1.596 -3.469 -12.620 1.00 0.00 O ATOM 559 ND2 ASN A 37 1.869 -2.396 -14.581 1.00 0.00 N ATOM 0 H ASN A 37 1.109 -2.441 -9.928 1.00 0.00 H new ATOM 0 HA ASN A 37 3.036 -2.144 -11.011 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.065 -0.516 -12.629 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.754 -0.521 -13.093 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.755 -3.248 -15.130 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.039 -1.506 -15.049 1.00 0.00 H new ATOM 566 N ASN A 38 3.382 0.061 -9.356 1.00 0.00 N ATOM 567 CA ASN A 38 4.064 1.211 -8.787 1.00 0.00 C ATOM 568 C ASN A 38 3.347 2.491 -9.222 1.00 0.00 C ATOM 569 O ASN A 38 3.644 3.044 -10.280 1.00 0.00 O ATOM 570 CB ASN A 38 5.512 1.290 -9.277 1.00 0.00 C ATOM 571 CG ASN A 38 6.080 -0.106 -9.537 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.094 -0.893 -8.464 1.00 0.00 O flip ATOM 573 ND2 ASN A 38 6.480 -0.447 -10.638 1.00 0.00 N flip ATOM 0 H ASN A 38 3.141 -0.668 -8.684 1.00 0.00 H new ATOM 0 HA ASN A 38 4.055 1.106 -7.702 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.558 1.881 -10.191 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.123 1.803 -8.534 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.441 0.207 -11.420 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.854 -1.386 -10.777 1.00 0.00 H new ATOM 580 N ASN A 39 2.417 2.924 -8.383 1.00 0.00 N ATOM 581 CA ASN A 39 1.656 4.128 -8.667 1.00 0.00 C ATOM 582 C ASN A 39 1.607 5.004 -7.414 1.00 0.00 C ATOM 583 O ASN A 39 1.850 4.524 -6.307 1.00 0.00 O ATOM 584 CB ASN A 39 0.217 3.790 -9.063 1.00 0.00 C ATOM 585 CG ASN A 39 -0.154 4.445 -10.395 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.435 5.630 -10.477 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.139 3.611 -11.431 1.00 0.00 N ATOM 0 H ASN A 39 2.174 2.462 -7.507 1.00 0.00 H new ATOM 0 HA ASN A 39 2.145 4.648 -9.491 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.102 2.709 -9.141 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.467 4.128 -8.285 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.372 3.952 -12.364 1.00 0.00 H new ATOM 0 HD22 ASN A 39 0.105 2.630 -11.293 1.00 0.00 H new ATOM 594 N LEU A 40 1.292 6.272 -7.628 1.00 0.00 N ATOM 595 CA LEU A 40 1.209 7.219 -6.529 1.00 0.00 C ATOM 596 C LEU A 40 -0.234 7.280 -6.022 1.00 0.00 C ATOM 597 O LEU A 40 -0.512 6.903 -4.885 1.00 0.00 O ATOM 598 CB LEU A 40 1.770 8.579 -6.950 1.00 0.00 C ATOM 599 CG LEU A 40 2.380 9.427 -5.832 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.482 10.340 -6.375 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.298 10.214 -5.089 1.00 0.00 C ATOM 0 H LEU A 40 1.091 6.667 -8.547 1.00 0.00 H new ATOM 0 HA LEU A 40 1.828 6.889 -5.694 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.532 8.416 -7.712 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.969 9.151 -7.418 1.00 0.00 H new ATOM 0 HG LEU A 40 2.845 8.756 -5.109 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.899 10.932 -5.560 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.269 9.733 -6.823 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.064 11.006 -7.130 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.758 10.808 -4.300 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.784 10.874 -5.788 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.581 9.521 -4.650 1.00 0.00 H new ATOM 613 N ASP A 41 -1.113 7.757 -6.891 1.00 0.00 N ATOM 614 CA ASP A 41 -2.520 7.872 -6.545 1.00 0.00 C ATOM 615 C ASP A 41 -3.175 6.492 -6.629 1.00 0.00 C ATOM 616 O ASP A 41 -3.786 6.032 -5.665 1.00 0.00 O ATOM 617 CB ASP A 41 -3.251 8.802 -7.515 1.00 0.00 C ATOM 618 CG ASP A 41 -3.343 10.262 -7.066 1.00 0.00 C ATOM 619 OD1 ASP A 41 -2.595 10.615 -6.129 1.00 0.00 O ATOM 620 OD2 ASP A 41 -4.159 10.991 -7.670 1.00 0.00 O ATOM 0 H ASP A 41 -0.879 8.068 -7.834 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.588 8.278 -5.536 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.746 8.766 -8.480 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.260 8.421 -7.669 1.00 0.00 H new ATOM 625 N ALA A 42 -3.026 5.871 -7.789 1.00 0.00 N ATOM 626 CA ALA A 42 -3.596 4.552 -8.011 1.00 0.00 C ATOM 627 C ALA A 42 -3.378 3.691 -6.765 1.00 0.00 C ATOM 628 O ALA A 42 -4.170 2.794 -6.481 1.00 0.00 O ATOM 629 CB ALA A 42 -2.975 3.932 -9.264 1.00 0.00 C ATOM 0 H ALA A 42 -2.519 6.256 -8.586 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.671 4.621 -8.180 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.402 2.943 -9.431 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.183 4.567 -10.125 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.897 3.844 -9.130 1.00 0.00 H new ATOM 635 N CYS A 43 -2.301 3.995 -6.056 1.00 0.00 N ATOM 636 CA CYS A 43 -1.969 3.260 -4.847 1.00 0.00 C ATOM 637 C CYS A 43 -2.670 3.935 -3.667 1.00 0.00 C ATOM 638 O CYS A 43 -3.360 3.277 -2.890 1.00 0.00 O ATOM 639 CB CYS A 43 -0.456 3.169 -4.638 1.00 0.00 C ATOM 640 SG CYS A 43 0.018 1.447 -4.239 1.00 0.00 S ATOM 0 H CYS A 43 -1.647 4.740 -6.295 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.319 2.232 -4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.064 3.499 -5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.151 3.835 -3.831 1.00 0.00 H new ATOM 0 HG CYS A 43 0.589 1.413 -3.072 1.00 0.00 H new ATOM 646 N CYS A 44 -2.468 5.241 -3.569 1.00 0.00 N ATOM 647 CA CYS A 44 -3.071 6.013 -2.496 1.00 0.00 C ATOM 648 C CYS A 44 -4.518 5.546 -2.323 1.00 0.00 C ATOM 649 O CYS A 44 -4.924 5.167 -1.226 1.00 0.00 O ATOM 650 CB CYS A 44 -2.986 7.517 -2.764 1.00 0.00 C ATOM 651 SG CYS A 44 -3.786 8.442 -1.402 1.00 0.00 S ATOM 0 H CYS A 44 -1.895 5.784 -4.215 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.522 5.844 -1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.943 7.820 -2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.472 7.754 -3.710 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.398 7.956 -0.261 1.00 0.00 H new ATOM 657 N ALA A 45 -5.256 5.589 -3.423 1.00 0.00 N ATOM 658 CA ALA A 45 -6.648 5.174 -3.406 1.00 0.00 C ATOM 659 C ALA A 45 -6.766 3.825 -2.695 1.00 0.00 C ATOM 660 O ALA A 45 -7.494 3.699 -1.712 1.00 0.00 O ATOM 661 CB ALA A 45 -7.184 5.128 -4.838 1.00 0.00 C ATOM 0 H ALA A 45 -4.916 5.905 -4.331 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.255 5.891 -2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.229 4.817 -4.826 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -7.106 6.118 -5.288 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.600 4.417 -5.422 1.00 0.00 H new ATOM 667 N VAL A 46 -6.039 2.850 -3.220 1.00 0.00 N ATOM 668 CA VAL A 46 -6.052 1.514 -2.648 1.00 0.00 C ATOM 669 C VAL A 46 -5.620 1.588 -1.183 1.00 0.00 C ATOM 670 O VAL A 46 -6.392 1.251 -0.286 1.00 0.00 O ATOM 671 CB VAL A 46 -5.177 0.578 -3.484 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.084 -0.806 -2.839 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.694 0.480 -4.920 1.00 0.00 C ATOM 0 H VAL A 46 -5.437 2.958 -4.036 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.060 1.099 -2.669 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.173 1.000 -3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.457 -1.452 -3.453 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.648 -0.715 -1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.082 -1.238 -2.760 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.054 -0.191 -5.492 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.713 0.093 -4.914 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.684 1.469 -5.378 1.00 0.00 H new ATOM 683 N LEU A 47 -4.387 2.030 -0.984 1.00 0.00 N ATOM 684 CA LEU A 47 -3.842 2.152 0.358 1.00 0.00 C ATOM 685 C LEU A 47 -4.922 2.698 1.294 1.00 0.00 C ATOM 686 O LEU A 47 -5.249 2.072 2.301 1.00 0.00 O ATOM 687 CB LEU A 47 -2.561 2.988 0.342 1.00 0.00 C ATOM 688 CG LEU A 47 -1.324 2.310 -0.250 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.297 3.347 -0.710 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.723 1.307 0.736 1.00 0.00 C ATOM 0 H LEU A 47 -3.749 2.308 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.551 1.174 0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.754 3.901 -0.220 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.333 3.286 1.365 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.632 1.749 -1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.572 2.838 -1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.742 3.987 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.012 3.955 0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.155 0.840 0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.433 1.825 1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.462 0.541 0.971 1.00 0.00 H new ATOM 702 N SER A 48 -5.445 3.859 0.929 1.00 0.00 N ATOM 703 CA SER A 48 -6.481 4.496 1.723 1.00 0.00 C ATOM 704 C SER A 48 -7.457 3.444 2.251 1.00 0.00 C ATOM 705 O SER A 48 -7.789 3.438 3.436 1.00 0.00 O ATOM 706 CB SER A 48 -7.229 5.553 0.908 1.00 0.00 C ATOM 707 OG SER A 48 -8.531 5.806 1.429 1.00 0.00 O ATOM 0 H SER A 48 -5.170 4.375 0.093 1.00 0.00 H new ATOM 0 HA SER A 48 -6.005 4.997 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.655 6.479 0.902 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.311 5.222 -0.127 1.00 0.00 H new ATOM 0 HG SER A 48 -8.975 6.487 0.882 1.00 0.00 H new ATOM 713 N GLN A 49 -7.891 2.578 1.346 1.00 0.00 N ATOM 714 CA GLN A 49 -8.823 1.523 1.706 1.00 0.00 C ATOM 715 C GLN A 49 -8.081 0.364 2.374 1.00 0.00 C ATOM 716 O GLN A 49 -8.408 -0.023 3.495 1.00 0.00 O ATOM 717 CB GLN A 49 -9.604 1.041 0.482 1.00 0.00 C ATOM 718 CG GLN A 49 -10.630 2.086 0.040 1.00 0.00 C ATOM 719 CD GLN A 49 -11.861 2.064 0.948 1.00 0.00 C ATOM 720 OE1 GLN A 49 -11.819 2.453 2.103 1.00 0.00 O ATOM 721 NE2 GLN A 49 -12.957 1.588 0.363 1.00 0.00 N ATOM 0 H GLN A 49 -7.614 2.586 0.364 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.542 1.927 2.419 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -8.914 0.835 -0.336 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.111 0.105 0.715 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.177 3.077 0.060 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.930 1.893 -0.990 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -12.923 1.279 -0.608 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -13.831 1.532 0.886 1.00 0.00 H new ATOM 730 N GLU A 50 -7.095 -0.156 1.658 1.00 0.00 N ATOM 731 CA GLU A 50 -6.303 -1.263 2.168 1.00 0.00 C ATOM 732 C GLU A 50 -5.983 -1.049 3.649 1.00 0.00 C ATOM 733 O GLU A 50 -6.088 -1.976 4.451 1.00 0.00 O ATOM 734 CB GLU A 50 -5.023 -1.444 1.351 1.00 0.00 C ATOM 735 CG GLU A 50 -4.975 -2.830 0.705 1.00 0.00 C ATOM 736 CD GLU A 50 -6.183 -3.050 -0.209 1.00 0.00 C ATOM 737 OE1 GLU A 50 -6.596 -2.061 -0.851 1.00 0.00 O ATOM 738 OE2 GLU A 50 -6.665 -4.203 -0.245 1.00 0.00 O ATOM 0 H GLU A 50 -6.826 0.168 0.729 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.888 -2.177 2.071 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.969 -0.677 0.578 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.154 -1.309 1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.055 -2.936 0.130 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.956 -3.596 1.480 1.00 0.00 H new ATOM 745 N SER A 51 -5.600 0.178 3.967 1.00 0.00 N ATOM 746 CA SER A 51 -5.264 0.526 5.337 1.00 0.00 C ATOM 747 C SER A 51 -6.510 0.435 6.221 1.00 0.00 C ATOM 748 O SER A 51 -6.528 -0.310 7.199 1.00 0.00 O ATOM 749 CB SER A 51 -4.657 1.928 5.417 1.00 0.00 C ATOM 750 OG SER A 51 -3.234 1.892 5.474 1.00 0.00 O ATOM 0 H SER A 51 -5.515 0.944 3.299 1.00 0.00 H new ATOM 0 HA SER A 51 -4.519 -0.183 5.697 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.970 2.509 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.042 2.440 6.299 1.00 0.00 H new ATOM 0 HG SER A 51 -2.866 2.078 4.585 1.00 0.00 H new ATOM 756 N THR A 52 -7.520 1.205 5.844 1.00 0.00 N ATOM 757 CA THR A 52 -8.767 1.221 6.590 1.00 0.00 C ATOM 758 C THR A 52 -9.212 -0.206 6.915 1.00 0.00 C ATOM 759 O THR A 52 -9.940 -0.428 7.882 1.00 0.00 O ATOM 760 CB THR A 52 -9.796 2.007 5.775 1.00 0.00 C ATOM 761 OG1 THR A 52 -9.442 3.370 5.992 1.00 0.00 O ATOM 762 CG2 THR A 52 -11.209 1.893 6.349 1.00 0.00 C ATOM 0 H THR A 52 -7.500 1.822 5.032 1.00 0.00 H new ATOM 0 HA THR A 52 -8.645 1.718 7.553 1.00 0.00 H new ATOM 0 HB THR A 52 -9.793 1.649 4.745 1.00 0.00 H new ATOM 0 HG1 THR A 52 -8.864 3.678 5.263 1.00 0.00 H new ATOM 0 HG21 THR A 52 -11.900 2.469 5.733 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.515 0.847 6.356 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.220 2.282 7.367 1.00 0.00 H new ATOM 770 N ARG A 53 -8.757 -1.137 6.089 1.00 0.00 N ATOM 771 CA ARG A 53 -9.099 -2.536 6.277 1.00 0.00 C ATOM 772 C ARG A 53 -8.213 -3.159 7.358 1.00 0.00 C ATOM 773 O ARG A 53 -8.694 -3.915 8.200 1.00 0.00 O ATOM 774 CB ARG A 53 -8.933 -3.323 4.975 1.00 0.00 C ATOM 775 CG ARG A 53 -8.814 -4.823 5.253 1.00 0.00 C ATOM 776 CD ARG A 53 -9.210 -5.642 4.022 1.00 0.00 C ATOM 777 NE ARG A 53 -9.647 -6.995 4.434 1.00 0.00 N ATOM 778 CZ ARG A 53 -10.432 -7.788 3.693 1.00 0.00 C ATOM 779 NH1 ARG A 53 -10.872 -7.369 2.499 1.00 0.00 N ATOM 780 NH2 ARG A 53 -10.778 -9.001 4.146 1.00 0.00 N ATOM 0 H ARG A 53 -8.154 -0.949 5.288 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.143 -2.583 6.587 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -9.786 -3.137 4.322 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -8.045 -2.976 4.447 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.790 -5.063 5.540 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.453 -5.092 6.094 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -10.014 -5.139 3.484 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -8.365 -5.716 3.337 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.331 -7.345 5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -10.609 -6.446 2.154 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.470 -7.973 1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -10.444 -9.320 5.055 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.376 -9.605 3.582 1.00 0.00 H new ATOM 794 N TYR A 54 -6.934 -2.818 7.298 1.00 0.00 N ATOM 795 CA TYR A 54 -5.976 -3.335 8.262 1.00 0.00 C ATOM 796 C TYR A 54 -5.998 -2.512 9.551 1.00 0.00 C ATOM 797 O TYR A 54 -5.455 -2.934 10.571 1.00 0.00 O ATOM 798 CB TYR A 54 -4.601 -3.196 7.605 1.00 0.00 C ATOM 799 CG TYR A 54 -4.302 -4.269 6.556 1.00 0.00 C ATOM 800 CD1 TYR A 54 -5.197 -4.502 5.533 1.00 0.00 C ATOM 801 CD2 TYR A 54 -3.135 -5.003 6.634 1.00 0.00 C ATOM 802 CE1 TYR A 54 -4.915 -5.512 4.546 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.853 -6.012 5.647 1.00 0.00 C ATOM 804 CZ TYR A 54 -3.757 -6.217 4.651 1.00 0.00 C ATOM 805 OH TYR A 54 -3.490 -7.171 3.719 1.00 0.00 O ATOM 0 H TYR A 54 -6.539 -2.191 6.598 1.00 0.00 H new ATOM 0 HA TYR A 54 -6.212 -4.366 8.523 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.531 -2.214 7.136 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.834 -3.235 8.379 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.109 -3.927 5.472 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.434 -4.820 7.435 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -5.608 -5.705 3.740 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.944 -6.593 5.696 1.00 0.00 H new ATOM 0 HH TYR A 54 -2.628 -7.592 3.920 1.00 0.00 H new