USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=13 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 32 CYS SG : rot -22:sc= -0.213 USER MOD Set 1.2: A 36 ASN :FLIP amide:sc= 1.03 F(o=-4.4!,f=0.81) USER MOD Single : A 8 GLN : amide:sc= -0.195 K(o=-0.19,f=-0.8) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.606 F(o=-1.7!,f=-0.61) USER MOD Single : A 19 GLN : amide:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0.549 (180deg=0.543) USER MOD Single : A 30 SER OG : rot 180:sc= -0.183 USER MOD Single : A 33 MET CE :methyl -104:sc= -0.707 (180deg=-3.34!) USER MOD Single : A 35 GLN : amide:sc= -0.0734 X(o=-0.073,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.0565 K(o=-0.057,f=-1.6!) USER MOD Single : A 38 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.034) USER MOD Single : A 39 ASN :FLIP amide:sc= -0.787! C(o=-1.7!,f=-0.79!) USER MOD Single : A 43 CYS SG : rot 127:sc= -1.23 USER MOD Single : A 44 CYS SG : rot 67:sc= 0.684! USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.844 X(o=-0.84,f=-0.9) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 10.239 -3.156 -10.941 1.00 0.00 N ATOM 67 CA GLN A 8 10.932 -3.077 -9.667 1.00 0.00 C ATOM 68 C GLN A 8 10.303 -1.996 -8.786 1.00 0.00 C ATOM 69 O GLN A 8 9.920 -0.935 -9.277 1.00 0.00 O ATOM 70 CB GLN A 8 12.426 -2.817 -9.870 1.00 0.00 C ATOM 71 CG GLN A 8 13.253 -3.479 -8.767 1.00 0.00 C ATOM 72 CD GLN A 8 13.733 -2.445 -7.746 1.00 0.00 C ATOM 73 OE1 GLN A 8 14.088 -1.326 -8.078 1.00 0.00 O ATOM 74 NE2 GLN A 8 13.724 -2.880 -6.489 1.00 0.00 N ATOM 0 HA GLN A 8 10.829 -4.037 -9.160 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.737 -3.200 -10.842 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.614 -1.743 -9.876 1.00 0.00 H new ATOM 0 HG2 GLN A 8 12.655 -4.240 -8.266 1.00 0.00 H new ATOM 0 HG3 GLN A 8 14.111 -3.987 -9.206 1.00 0.00 H new ATOM 0 HE21 GLN A 8 13.415 -3.829 -6.280 1.00 0.00 H new ATOM 0 HE22 GLN A 8 14.027 -2.264 -5.734 1.00 0.00 H new ATOM 83 N ILE A 9 10.215 -2.302 -7.500 1.00 0.00 N ATOM 84 CA ILE A 9 9.638 -1.369 -6.546 1.00 0.00 C ATOM 85 C ILE A 9 10.153 0.041 -6.843 1.00 0.00 C ATOM 86 O ILE A 9 11.311 0.216 -7.220 1.00 0.00 O ATOM 87 CB ILE A 9 9.907 -1.833 -5.113 1.00 0.00 C ATOM 88 CG1 ILE A 9 8.882 -2.882 -4.675 1.00 0.00 C ATOM 89 CG2 ILE A 9 9.957 -0.644 -4.152 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.508 -2.247 -4.455 1.00 0.00 C ATOM 0 H ILE A 9 10.533 -3.183 -7.096 1.00 0.00 H new ATOM 0 HA ILE A 9 8.553 -1.341 -6.649 1.00 0.00 H new ATOM 0 HB ILE A 9 10.887 -2.310 -5.086 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.809 -3.663 -5.432 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.217 -3.361 -3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.149 -1.002 -3.140 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.754 0.035 -4.455 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.003 -0.117 -4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.798 -3.014 -4.144 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.580 -1.484 -3.680 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.165 -1.790 -5.383 1.00 0.00 H new ATOM 102 N ASP A 10 9.268 1.010 -6.662 1.00 0.00 N ATOM 103 CA ASP A 10 9.619 2.399 -6.905 1.00 0.00 C ATOM 104 C ASP A 10 9.645 3.154 -5.575 1.00 0.00 C ATOM 105 O ASP A 10 8.597 3.528 -5.049 1.00 0.00 O ATOM 106 CB ASP A 10 8.591 3.075 -7.814 1.00 0.00 C ATOM 107 CG ASP A 10 8.923 4.517 -8.205 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.503 5.218 -7.349 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.589 4.884 -9.352 1.00 0.00 O ATOM 0 H ASP A 10 8.308 0.861 -6.350 1.00 0.00 H new ATOM 0 HA ASP A 10 10.596 2.421 -7.387 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.487 2.483 -8.723 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.623 3.064 -7.314 1.00 0.00 H new ATOM 114 N PHE A 11 10.852 3.358 -5.070 1.00 0.00 N ATOM 115 CA PHE A 11 11.028 4.062 -3.811 1.00 0.00 C ATOM 116 C PHE A 11 10.523 5.503 -3.914 1.00 0.00 C ATOM 117 O PHE A 11 9.902 6.015 -2.984 1.00 0.00 O ATOM 118 CB PHE A 11 12.529 4.080 -3.515 1.00 0.00 C ATOM 119 CG PHE A 11 13.005 2.917 -2.643 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.312 1.746 -2.633 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.121 3.053 -1.877 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.754 0.666 -1.824 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.563 1.973 -1.068 1.00 0.00 C ATOM 124 CZ PHE A 11 13.870 0.802 -1.058 1.00 0.00 C ATOM 0 H PHE A 11 11.719 3.048 -5.510 1.00 0.00 H new ATOM 0 HA PHE A 11 10.464 3.563 -3.023 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.075 4.061 -4.458 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.780 5.018 -3.020 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.426 1.638 -3.241 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.671 3.983 -1.884 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.204 -0.264 -1.817 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.449 2.081 -0.460 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.206 -0.019 -0.442 1.00 0.00 H new ATOM 134 N GLN A 12 10.809 6.116 -5.053 1.00 0.00 N ATOM 135 CA GLN A 12 10.392 7.488 -5.290 1.00 0.00 C ATOM 136 C GLN A 12 8.871 7.607 -5.177 1.00 0.00 C ATOM 137 O GLN A 12 8.360 8.575 -4.616 1.00 0.00 O ATOM 138 CB GLN A 12 10.881 7.982 -6.652 1.00 0.00 C ATOM 139 CG GLN A 12 10.932 9.511 -6.695 1.00 0.00 C ATOM 140 CD GLN A 12 11.736 10.000 -7.901 1.00 0.00 C ATOM 141 OE1 GLN A 12 11.982 9.275 -8.851 1.00 0.00 O ATOM 142 NE2 GLN A 12 12.132 11.266 -7.810 1.00 0.00 N ATOM 0 H GLN A 12 11.324 5.688 -5.822 1.00 0.00 H new ATOM 0 HA GLN A 12 10.844 8.122 -4.527 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.872 7.576 -6.856 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.218 7.615 -7.435 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.919 9.911 -6.743 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.381 9.889 -5.777 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.892 11.818 -6.986 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.676 11.686 -8.564 1.00 0.00 H new ATOM 151 N VAL A 13 8.189 6.608 -5.720 1.00 0.00 N ATOM 152 CA VAL A 13 6.737 6.588 -5.687 1.00 0.00 C ATOM 153 C VAL A 13 6.268 6.170 -4.292 1.00 0.00 C ATOM 154 O VAL A 13 5.218 6.612 -3.828 1.00 0.00 O ATOM 155 CB VAL A 13 6.201 5.680 -6.796 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.686 5.502 -6.674 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.580 6.218 -8.177 1.00 0.00 C ATOM 0 H VAL A 13 8.616 5.807 -6.185 1.00 0.00 H new ATOM 0 HA VAL A 13 6.337 7.584 -5.879 1.00 0.00 H new ATOM 0 HB VAL A 13 6.664 4.700 -6.680 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.330 4.853 -7.474 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.449 5.053 -5.710 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.198 6.474 -6.752 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.187 5.554 -8.947 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.158 7.215 -8.308 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.665 6.269 -8.262 1.00 0.00 H new ATOM 167 N LEU A 14 7.068 5.322 -3.663 1.00 0.00 N ATOM 168 CA LEU A 14 6.748 4.839 -2.331 1.00 0.00 C ATOM 169 C LEU A 14 6.924 5.978 -1.324 1.00 0.00 C ATOM 170 O LEU A 14 5.990 6.323 -0.602 1.00 0.00 O ATOM 171 CB LEU A 14 7.573 3.593 -2.000 1.00 0.00 C ATOM 172 CG LEU A 14 7.889 3.371 -0.520 1.00 0.00 C ATOM 173 CD1 LEU A 14 6.819 2.502 0.145 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.293 2.790 -0.340 1.00 0.00 C ATOM 0 H LEU A 14 7.938 4.957 -4.051 1.00 0.00 H new ATOM 0 HA LEU A 14 5.705 4.526 -2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.039 2.719 -2.372 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.514 3.649 -2.547 1.00 0.00 H new ATOM 0 HG LEU A 14 7.875 4.339 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.068 2.360 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.849 2.994 0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.777 1.533 -0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.492 2.642 0.721 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.360 1.834 -0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.028 3.480 -0.754 1.00 0.00 H new ATOM 186 N HIS A 15 8.129 6.530 -1.308 1.00 0.00 N ATOM 187 CA HIS A 15 8.439 7.622 -0.402 1.00 0.00 C ATOM 188 C HIS A 15 7.248 8.579 -0.324 1.00 0.00 C ATOM 189 O HIS A 15 6.719 8.831 0.758 1.00 0.00 O ATOM 190 CB HIS A 15 9.735 8.322 -0.818 1.00 0.00 C ATOM 191 CG HIS A 15 10.084 9.521 0.030 1.00 0.00 C ATOM 192 ND1 HIS A 15 9.327 10.585 0.425 1.00 0.00 N flip ATOM 193 CD2 HIS A 15 11.344 9.717 0.569 1.00 0.00 C flip ATOM 194 CE1 HIS A 15 10.082 11.386 1.166 1.00 0.00 C flip ATOM 195 NE2 HIS A 15 11.334 10.850 1.256 1.00 0.00 N flip ATOM 0 H HIS A 15 8.902 6.241 -1.908 1.00 0.00 H new ATOM 0 HA HIS A 15 8.611 7.229 0.600 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.555 7.605 -0.770 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.648 8.638 -1.858 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.191 9.058 0.450 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.759 12.310 1.623 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.123 11.251 1.763 1.00 0.00 H new ATOM 203 N ASP A 16 6.859 9.085 -1.485 1.00 0.00 N ATOM 204 CA ASP A 16 5.740 10.008 -1.562 1.00 0.00 C ATOM 205 C ASP A 16 4.583 9.472 -0.716 1.00 0.00 C ATOM 206 O ASP A 16 3.955 10.222 0.029 1.00 0.00 O ATOM 207 CB ASP A 16 5.245 10.154 -3.002 1.00 0.00 C ATOM 208 CG ASP A 16 4.435 11.422 -3.282 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.264 11.456 -2.846 1.00 0.00 O ATOM 210 OD2 ASP A 16 5.006 12.329 -3.926 1.00 0.00 O ATOM 0 H ASP A 16 7.299 8.873 -2.380 1.00 0.00 H new ATOM 0 HA ASP A 16 6.077 10.978 -1.196 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.106 10.136 -3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.632 9.287 -3.249 1.00 0.00 H new ATOM 215 N LEU A 17 4.336 8.178 -0.861 1.00 0.00 N ATOM 216 CA LEU A 17 3.266 7.533 -0.120 1.00 0.00 C ATOM 217 C LEU A 17 3.673 7.407 1.349 1.00 0.00 C ATOM 218 O LEU A 17 2.912 7.779 2.242 1.00 0.00 O ATOM 219 CB LEU A 17 2.892 6.199 -0.771 1.00 0.00 C ATOM 220 CG LEU A 17 2.447 6.268 -2.233 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.695 4.937 -2.945 1.00 0.00 C ATOM 222 CD2 LEU A 17 0.987 6.713 -2.341 1.00 0.00 C ATOM 0 H LEU A 17 4.859 7.559 -1.481 1.00 0.00 H new ATOM 0 HA LEU A 17 2.362 8.141 -0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.751 5.531 -0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.090 5.745 -0.189 1.00 0.00 H new ATOM 0 HG LEU A 17 3.051 7.021 -2.739 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.370 5.013 -3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.759 4.701 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.133 4.147 -2.446 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.696 6.754 -3.391 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.350 6.002 -1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.874 7.701 -1.894 1.00 0.00 H new ATOM 234 N ARG A 18 4.872 6.882 1.556 1.00 0.00 N ATOM 235 CA ARG A 18 5.389 6.702 2.902 1.00 0.00 C ATOM 236 C ARG A 18 5.021 7.903 3.776 1.00 0.00 C ATOM 237 O ARG A 18 4.860 7.767 4.988 1.00 0.00 O ATOM 238 CB ARG A 18 6.909 6.536 2.890 1.00 0.00 C ATOM 239 CG ARG A 18 7.304 5.140 2.403 1.00 0.00 C ATOM 240 CD ARG A 18 7.073 4.093 3.494 1.00 0.00 C ATOM 241 NE ARG A 18 5.664 3.643 3.474 1.00 0.00 N ATOM 242 CZ ARG A 18 5.053 3.040 4.503 1.00 0.00 C ATOM 243 NH1 ARG A 18 5.725 2.809 5.639 1.00 0.00 N ATOM 244 NH2 ARG A 18 3.771 2.666 4.395 1.00 0.00 N ATOM 0 H ARG A 18 5.501 6.575 0.813 1.00 0.00 H new ATOM 0 HA ARG A 18 4.939 5.798 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.356 7.291 2.243 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.304 6.701 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.723 4.882 1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.353 5.137 2.108 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.737 3.243 3.340 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.315 4.513 4.470 1.00 0.00 H new ATOM 0 HE ARG A 18 5.124 3.802 2.624 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.702 3.092 5.720 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.260 2.350 6.422 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.260 2.840 3.530 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.306 2.207 5.178 1.00 0.00 H new ATOM 258 N GLN A 19 4.898 9.052 3.127 1.00 0.00 N ATOM 259 CA GLN A 19 4.553 10.275 3.830 1.00 0.00 C ATOM 260 C GLN A 19 3.057 10.299 4.150 1.00 0.00 C ATOM 261 O GLN A 19 2.666 10.560 5.287 1.00 0.00 O ATOM 262 CB GLN A 19 4.959 11.507 3.019 1.00 0.00 C ATOM 263 CG GLN A 19 6.317 12.042 3.478 1.00 0.00 C ATOM 264 CD GLN A 19 6.147 13.265 4.382 1.00 0.00 C ATOM 265 OE1 GLN A 19 5.492 13.223 5.410 1.00 0.00 O ATOM 266 NE2 GLN A 19 6.772 14.354 3.942 1.00 0.00 N ATOM 0 H GLN A 19 5.031 9.161 2.122 1.00 0.00 H new ATOM 0 HA GLN A 19 5.107 10.300 4.769 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.004 11.251 1.960 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.202 12.284 3.128 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.857 11.261 4.014 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.920 12.308 2.610 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.304 14.320 3.072 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.719 15.222 4.474 1.00 0.00 H new ATOM 275 N LYS A 20 2.261 10.022 3.128 1.00 0.00 N ATOM 276 CA LYS A 20 0.816 10.008 3.286 1.00 0.00 C ATOM 277 C LYS A 20 0.416 8.826 4.170 1.00 0.00 C ATOM 278 O LYS A 20 -0.467 8.950 5.017 1.00 0.00 O ATOM 279 CB LYS A 20 0.127 10.016 1.920 1.00 0.00 C ATOM 280 CG LYS A 20 0.270 11.380 1.242 1.00 0.00 C ATOM 281 CD LYS A 20 0.105 11.258 -0.274 1.00 0.00 C ATOM 282 CE LYS A 20 0.109 12.636 -0.939 1.00 0.00 C ATOM 283 NZ LYS A 20 1.492 13.147 -1.065 1.00 0.00 N ATOM 0 H LYS A 20 2.589 9.805 2.187 1.00 0.00 H new ATOM 0 HA LYS A 20 0.479 10.913 3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.561 9.243 1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.929 9.774 2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.477 12.067 1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.247 11.804 1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.912 10.650 -0.683 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.828 10.743 -0.501 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.352 12.572 -1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.490 13.332 -0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.473 14.104 -1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.937 13.179 -0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.039 12.518 -1.687 1.00 0.00 H new ATOM 297 N PHE A 21 1.085 7.705 3.943 1.00 0.00 N ATOM 298 CA PHE A 21 0.810 6.501 4.709 1.00 0.00 C ATOM 299 C PHE A 21 2.095 5.931 5.314 1.00 0.00 C ATOM 300 O PHE A 21 2.573 4.880 4.889 1.00 0.00 O ATOM 301 CB PHE A 21 0.221 5.477 3.736 1.00 0.00 C ATOM 302 CG PHE A 21 -1.027 5.966 2.998 1.00 0.00 C ATOM 303 CD1 PHE A 21 -0.901 6.691 1.855 1.00 0.00 C ATOM 304 CD2 PHE A 21 -2.263 5.676 3.487 1.00 0.00 C ATOM 305 CE1 PHE A 21 -2.059 7.145 1.170 1.00 0.00 C ATOM 306 CE2 PHE A 21 -3.421 6.130 2.802 1.00 0.00 C ATOM 307 CZ PHE A 21 -3.295 6.855 1.658 1.00 0.00 C ATOM 0 H PHE A 21 1.817 7.605 3.240 1.00 0.00 H new ATOM 0 HA PHE A 21 0.125 6.728 5.526 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.982 5.208 3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.027 4.569 4.286 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.080 6.922 1.468 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.363 5.101 4.396 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.958 7.720 0.262 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.402 5.900 3.190 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.176 7.200 1.137 1.00 0.00 H new ATOM 317 N PRO A 22 2.631 6.668 6.323 1.00 0.00 N ATOM 318 CA PRO A 22 3.850 6.247 6.992 1.00 0.00 C ATOM 319 C PRO A 22 3.579 5.079 7.943 1.00 0.00 C ATOM 320 O PRO A 22 4.405 4.178 8.075 1.00 0.00 O ATOM 321 CB PRO A 22 4.356 7.490 7.706 1.00 0.00 C ATOM 322 CG PRO A 22 3.167 8.432 7.796 1.00 0.00 C ATOM 323 CD PRO A 22 2.092 7.918 6.853 1.00 0.00 C ATOM 0 HA PRO A 22 4.601 5.869 6.299 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.735 7.244 8.698 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.177 7.949 7.156 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.790 8.474 8.818 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.461 9.445 7.523 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.151 7.753 7.378 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.891 8.632 6.055 1.00 0.00 H new ATOM 331 N GLU A 23 2.419 5.134 8.580 1.00 0.00 N ATOM 332 CA GLU A 23 2.029 4.092 9.515 1.00 0.00 C ATOM 333 C GLU A 23 1.864 2.758 8.784 1.00 0.00 C ATOM 334 O GLU A 23 2.397 1.738 9.218 1.00 0.00 O ATOM 335 CB GLU A 23 0.747 4.473 10.257 1.00 0.00 C ATOM 336 CG GLU A 23 -0.427 4.615 9.286 1.00 0.00 C ATOM 337 CD GLU A 23 -1.597 5.349 9.944 1.00 0.00 C ATOM 338 OE1 GLU A 23 -1.501 6.591 10.049 1.00 0.00 O ATOM 339 OE2 GLU A 23 -2.562 4.652 10.327 1.00 0.00 O ATOM 0 H GLU A 23 1.736 5.884 8.467 1.00 0.00 H new ATOM 0 HA GLU A 23 2.820 3.982 10.257 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.516 3.714 11.004 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.897 5.411 10.791 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.105 5.159 8.398 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.752 3.628 8.956 1.00 0.00 H new ATOM 346 N VAL A 24 1.123 2.809 7.687 1.00 0.00 N ATOM 347 CA VAL A 24 0.880 1.617 6.891 1.00 0.00 C ATOM 348 C VAL A 24 2.184 0.829 6.752 1.00 0.00 C ATOM 349 O VAL A 24 3.258 1.415 6.629 1.00 0.00 O ATOM 350 CB VAL A 24 0.268 2.004 5.543 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.181 0.792 4.613 1.00 0.00 C ATOM 352 CG2 VAL A 24 -1.106 2.651 5.731 1.00 0.00 C ATOM 0 H VAL A 24 0.683 3.657 7.330 1.00 0.00 H new ATOM 0 HA VAL A 24 0.158 0.967 7.385 1.00 0.00 H new ATOM 0 HB VAL A 24 0.923 2.739 5.075 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.257 1.094 3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.181 0.393 4.441 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.442 0.025 5.072 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.519 2.917 4.758 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.774 1.948 6.229 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.005 3.549 6.340 1.00 0.00 H new ATOM 362 N PRO A 25 2.043 -0.523 6.776 1.00 0.00 N ATOM 363 CA PRO A 25 3.197 -1.398 6.654 1.00 0.00 C ATOM 364 C PRO A 25 3.701 -1.442 5.210 1.00 0.00 C ATOM 365 O PRO A 25 3.009 -1.938 4.322 1.00 0.00 O ATOM 366 CB PRO A 25 2.720 -2.751 7.158 1.00 0.00 C ATOM 367 CG PRO A 25 1.201 -2.703 7.106 1.00 0.00 C ATOM 368 CD PRO A 25 0.787 -1.253 6.920 1.00 0.00 C ATOM 0 HA PRO A 25 4.052 -1.050 7.234 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.107 -3.558 6.536 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.070 -2.935 8.174 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.828 -3.315 6.285 1.00 0.00 H new ATOM 0 HG3 PRO A 25 0.775 -3.107 8.024 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.156 -1.132 6.040 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.215 -0.892 7.775 1.00 0.00 H new ATOM 376 N GLU A 26 4.902 -0.917 5.020 1.00 0.00 N ATOM 377 CA GLU A 26 5.507 -0.890 3.699 1.00 0.00 C ATOM 378 C GLU A 26 5.295 -2.230 2.991 1.00 0.00 C ATOM 379 O GLU A 26 4.779 -2.271 1.875 1.00 0.00 O ATOM 380 CB GLU A 26 6.995 -0.545 3.784 1.00 0.00 C ATOM 381 CG GLU A 26 7.527 -0.073 2.430 1.00 0.00 C ATOM 382 CD GLU A 26 8.804 -0.825 2.050 1.00 0.00 C ATOM 383 OE1 GLU A 26 9.813 -0.626 2.761 1.00 0.00 O ATOM 384 OE2 GLU A 26 8.743 -1.582 1.057 1.00 0.00 O ATOM 0 H GLU A 26 5.473 -0.507 5.759 1.00 0.00 H new ATOM 0 HA GLU A 26 5.020 -0.110 3.114 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.149 0.234 4.531 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.556 -1.419 4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.768 -0.228 1.663 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.729 0.998 2.468 1.00 0.00 H new ATOM 391 N VAL A 27 5.704 -3.292 3.668 1.00 0.00 N ATOM 392 CA VAL A 27 5.565 -4.630 3.118 1.00 0.00 C ATOM 393 C VAL A 27 4.221 -4.742 2.394 1.00 0.00 C ATOM 394 O VAL A 27 4.147 -5.292 1.297 1.00 0.00 O ATOM 395 CB VAL A 27 5.736 -5.672 4.225 1.00 0.00 C ATOM 396 CG1 VAL A 27 5.205 -5.146 5.560 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.058 -6.990 3.846 1.00 0.00 C ATOM 0 H VAL A 27 6.132 -3.254 4.593 1.00 0.00 H new ATOM 0 HA VAL A 27 6.347 -4.824 2.384 1.00 0.00 H new ATOM 0 HB VAL A 27 6.802 -5.865 4.342 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.339 -5.906 6.330 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.752 -4.246 5.840 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.145 -4.911 5.463 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.194 -7.714 4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.993 -6.819 3.688 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.503 -7.378 2.930 1.00 0.00 H new ATOM 407 N VAL A 28 3.192 -4.210 3.038 1.00 0.00 N ATOM 408 CA VAL A 28 1.856 -4.244 2.469 1.00 0.00 C ATOM 409 C VAL A 28 1.786 -3.280 1.283 1.00 0.00 C ATOM 410 O VAL A 28 1.269 -3.630 0.224 1.00 0.00 O ATOM 411 CB VAL A 28 0.819 -3.936 3.552 1.00 0.00 C ATOM 412 CG1 VAL A 28 -0.568 -3.731 2.939 1.00 0.00 C ATOM 413 CG2 VAL A 28 0.793 -5.036 4.615 1.00 0.00 C ATOM 0 H VAL A 28 3.257 -3.753 3.948 1.00 0.00 H new ATOM 0 HA VAL A 28 1.627 -5.240 2.091 1.00 0.00 H new ATOM 0 HB VAL A 28 1.110 -3.006 4.041 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.287 -3.514 3.729 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.536 -2.897 2.238 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.871 -4.636 2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.048 -4.792 5.372 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.538 -5.987 4.148 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.774 -5.113 5.083 1.00 0.00 H new ATOM 423 N VAL A 29 2.315 -2.085 1.502 1.00 0.00 N ATOM 424 CA VAL A 29 2.320 -1.068 0.464 1.00 0.00 C ATOM 425 C VAL A 29 2.918 -1.654 -0.816 1.00 0.00 C ATOM 426 O VAL A 29 2.263 -1.679 -1.857 1.00 0.00 O ATOM 427 CB VAL A 29 3.062 0.177 0.955 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.173 1.223 -0.157 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.386 0.765 2.195 1.00 0.00 C ATOM 0 H VAL A 29 2.743 -1.798 2.382 1.00 0.00 H new ATOM 0 HA VAL A 29 1.302 -0.754 0.233 1.00 0.00 H new ATOM 0 HB VAL A 29 4.072 -0.123 1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.704 2.098 0.218 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.719 0.801 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.175 1.516 -0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.933 1.649 2.523 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.360 1.043 1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.382 0.023 2.994 1.00 0.00 H new ATOM 439 N SER A 30 4.156 -2.111 -0.697 1.00 0.00 N ATOM 440 CA SER A 30 4.850 -2.696 -1.832 1.00 0.00 C ATOM 441 C SER A 30 3.883 -3.553 -2.652 1.00 0.00 C ATOM 442 O SER A 30 3.634 -3.268 -3.822 1.00 0.00 O ATOM 443 CB SER A 30 6.046 -3.534 -1.375 1.00 0.00 C ATOM 444 OG SER A 30 6.375 -4.552 -2.316 1.00 0.00 O ATOM 0 H SER A 30 4.696 -2.088 0.168 1.00 0.00 H new ATOM 0 HA SER A 30 5.227 -1.886 -2.457 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.909 -2.884 -1.227 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.822 -3.990 -0.411 1.00 0.00 H new ATOM 0 HG SER A 30 7.144 -5.064 -1.989 1.00 0.00 H new ATOM 450 N ARG A 31 3.365 -4.587 -2.005 1.00 0.00 N ATOM 451 CA ARG A 31 2.432 -5.488 -2.659 1.00 0.00 C ATOM 452 C ARG A 31 1.474 -4.700 -3.556 1.00 0.00 C ATOM 453 O ARG A 31 1.226 -5.087 -4.697 1.00 0.00 O ATOM 454 CB ARG A 31 1.621 -6.282 -1.633 1.00 0.00 C ATOM 455 CG ARG A 31 1.178 -7.629 -2.208 1.00 0.00 C ATOM 456 CD ARG A 31 0.236 -8.353 -1.244 1.00 0.00 C ATOM 457 NE ARG A 31 0.314 -9.814 -1.462 1.00 0.00 N ATOM 458 CZ ARG A 31 -0.398 -10.716 -0.772 1.00 0.00 C ATOM 459 NH1 ARG A 31 -1.245 -10.311 0.184 1.00 0.00 N ATOM 460 NH2 ARG A 31 -0.263 -12.022 -1.038 1.00 0.00 N ATOM 0 H ARG A 31 3.574 -4.821 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 31 3.013 -6.185 -3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.220 -6.444 -0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.746 -5.706 -1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.677 -7.474 -3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.052 -8.250 -2.403 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.504 -8.116 -0.214 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.787 -8.009 -1.395 1.00 0.00 H new ATOM 0 HE ARG A 31 0.949 -10.157 -2.183 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.348 -9.317 0.386 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.787 -10.997 0.709 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.382 -12.330 -1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.805 -12.708 -0.513 1.00 0.00 H new ATOM 474 N CYS A 32 0.962 -3.609 -3.006 1.00 0.00 N ATOM 475 CA CYS A 32 0.037 -2.764 -3.741 1.00 0.00 C ATOM 476 C CYS A 32 0.760 -2.219 -4.974 1.00 0.00 C ATOM 477 O CYS A 32 0.252 -2.316 -6.090 1.00 0.00 O ATOM 478 CB CYS A 32 -0.522 -1.640 -2.865 1.00 0.00 C ATOM 479 SG CYS A 32 -2.111 -1.044 -3.550 1.00 0.00 S ATOM 0 H CYS A 32 1.170 -3.291 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.824 -3.353 -4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.668 -2.000 -1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.192 -0.818 -2.814 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.179 -1.344 -4.813 1.00 0.00 H new ATOM 485 N MET A 33 1.936 -1.659 -4.732 1.00 0.00 N ATOM 486 CA MET A 33 2.735 -1.099 -5.809 1.00 0.00 C ATOM 487 C MET A 33 3.014 -2.148 -6.886 1.00 0.00 C ATOM 488 O MET A 33 2.683 -1.948 -8.054 1.00 0.00 O ATOM 489 CB MET A 33 4.059 -0.579 -5.245 1.00 0.00 C ATOM 490 CG MET A 33 3.826 0.585 -4.281 1.00 0.00 C ATOM 491 SD MET A 33 5.388 1.297 -3.794 1.00 0.00 S ATOM 492 CE MET A 33 5.819 2.157 -5.298 1.00 0.00 C ATOM 0 H MET A 33 2.355 -1.581 -3.805 1.00 0.00 H new ATOM 0 HA MET A 33 2.177 -0.280 -6.263 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.579 -1.385 -4.728 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.704 -0.255 -6.062 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.204 1.343 -4.757 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.286 0.236 -3.401 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.591 1.599 -5.828 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.936 2.247 -5.931 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.194 3.151 -5.054 1.00 0.00 H new ATOM 502 N LEU A 34 3.622 -3.244 -6.456 1.00 0.00 N ATOM 503 CA LEU A 34 3.950 -4.326 -7.370 1.00 0.00 C ATOM 504 C LEU A 34 2.679 -4.785 -8.087 1.00 0.00 C ATOM 505 O LEU A 34 2.749 -5.393 -9.154 1.00 0.00 O ATOM 506 CB LEU A 34 4.679 -5.449 -6.630 1.00 0.00 C ATOM 507 CG LEU A 34 6.200 -5.314 -6.537 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.816 -6.524 -5.833 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.816 -5.079 -7.918 1.00 0.00 C ATOM 0 H LEU A 34 3.896 -3.406 -5.487 1.00 0.00 H new ATOM 0 HA LEU A 34 4.642 -3.980 -8.138 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.277 -5.511 -5.619 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.447 -6.393 -7.124 1.00 0.00 H new ATOM 0 HG LEU A 34 6.428 -4.438 -5.930 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.898 -6.402 -5.780 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.410 -6.604 -4.824 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.579 -7.429 -6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.898 -4.987 -7.823 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.580 -5.920 -8.570 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.410 -4.163 -8.346 1.00 0.00 H new ATOM 521 N GLN A 35 1.546 -4.477 -7.472 1.00 0.00 N ATOM 522 CA GLN A 35 0.262 -4.850 -8.038 1.00 0.00 C ATOM 523 C GLN A 35 -0.228 -3.768 -9.003 1.00 0.00 C ATOM 524 O GLN A 35 -0.680 -4.073 -10.105 1.00 0.00 O ATOM 525 CB GLN A 35 -0.768 -5.110 -6.937 1.00 0.00 C ATOM 526 CG GLN A 35 -0.667 -6.546 -6.419 1.00 0.00 C ATOM 527 CD GLN A 35 -1.824 -6.871 -5.473 1.00 0.00 C ATOM 528 OE1 GLN A 35 -2.853 -7.395 -5.866 1.00 0.00 O ATOM 529 NE2 GLN A 35 -1.600 -6.531 -4.207 1.00 0.00 N ATOM 0 H GLN A 35 1.492 -3.973 -6.587 1.00 0.00 H new ATOM 0 HA GLN A 35 0.389 -5.777 -8.597 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.611 -4.411 -6.115 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.771 -4.929 -7.323 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.674 -7.241 -7.259 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.281 -6.683 -5.900 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.716 -6.095 -3.945 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -2.312 -6.706 -3.498 1.00 0.00 H new ATOM 538 N ASN A 36 -0.122 -2.527 -8.552 1.00 0.00 N ATOM 539 CA ASN A 36 -0.548 -1.398 -9.362 1.00 0.00 C ATOM 540 C ASN A 36 0.647 -0.864 -10.154 1.00 0.00 C ATOM 541 O ASN A 36 0.695 0.318 -10.491 1.00 0.00 O ATOM 542 CB ASN A 36 -1.080 -0.262 -8.486 1.00 0.00 C ATOM 543 CG ASN A 36 -2.373 -0.675 -7.778 1.00 0.00 C ATOM 544 OD1 ASN A 36 -2.212 -0.978 -6.493 1.00 0.00 O flip ATOM 545 ND2 ASN A 36 -3.444 -0.715 -8.360 1.00 0.00 N flip ATOM 0 H ASN A 36 0.253 -2.278 -7.636 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.339 -1.741 -10.029 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.328 0.014 -7.746 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.263 0.620 -9.100 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.497 -0.469 -9.349 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.287 -0.994 -7.858 1.00 0.00 H new ATOM 552 N ASN A 37 1.582 -1.761 -10.430 1.00 0.00 N ATOM 553 CA ASN A 37 2.774 -1.395 -11.176 1.00 0.00 C ATOM 554 C ASN A 37 3.306 -0.059 -10.655 1.00 0.00 C ATOM 555 O ASN A 37 3.358 0.924 -11.394 1.00 0.00 O ATOM 556 CB ASN A 37 2.462 -1.231 -12.665 1.00 0.00 C ATOM 557 CG ASN A 37 2.408 -2.590 -13.367 1.00 0.00 C ATOM 558 OD1 ASN A 37 3.032 -3.555 -12.956 1.00 0.00 O ATOM 559 ND2 ASN A 37 1.630 -2.611 -14.445 1.00 0.00 N ATOM 0 H ASN A 37 1.538 -2.741 -10.150 1.00 0.00 H new ATOM 0 HA ASN A 37 3.510 -2.188 -11.046 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.508 -0.717 -12.786 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.223 -0.606 -13.133 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.527 -3.471 -14.983 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.136 -1.767 -14.734 1.00 0.00 H new ATOM 566 N ASN A 38 3.689 -0.065 -9.387 1.00 0.00 N ATOM 567 CA ASN A 38 4.215 1.135 -8.758 1.00 0.00 C ATOM 568 C ASN A 38 3.366 2.338 -9.173 1.00 0.00 C ATOM 569 O ASN A 38 3.659 2.995 -10.170 1.00 0.00 O ATOM 570 CB ASN A 38 5.657 1.399 -9.198 1.00 0.00 C ATOM 571 CG ASN A 38 6.382 0.091 -9.518 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.811 -0.155 -10.633 1.00 0.00 O ATOM 573 ND2 ASN A 38 6.493 -0.734 -8.480 1.00 0.00 N ATOM 0 H ASN A 38 3.646 -0.882 -8.778 1.00 0.00 H new ATOM 0 HA ASN A 38 4.188 0.990 -7.678 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.660 2.045 -10.076 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.190 1.930 -8.409 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.960 -1.634 -8.592 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.111 -0.466 -7.573 1.00 0.00 H new ATOM 580 N ASN A 39 2.330 2.589 -8.386 1.00 0.00 N ATOM 581 CA ASN A 39 1.436 3.702 -8.659 1.00 0.00 C ATOM 582 C ASN A 39 1.462 4.673 -7.477 1.00 0.00 C ATOM 583 O ASN A 39 1.700 4.268 -6.341 1.00 0.00 O ATOM 584 CB ASN A 39 -0.004 3.219 -8.842 1.00 0.00 C ATOM 585 CG ASN A 39 -0.499 3.495 -10.263 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.658 4.786 -10.539 1.00 0.00 O flip ATOM 587 ND2 ASN A 39 -0.722 2.595 -11.056 1.00 0.00 N flip ATOM 0 H ASN A 39 2.090 2.041 -7.560 1.00 0.00 H new ATOM 0 HA ASN A 39 1.773 4.188 -9.574 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.062 2.151 -8.634 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.653 3.719 -8.123 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.579 1.624 -10.779 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.052 2.814 -11.996 1.00 0.00 H new ATOM 594 N LEU A 40 1.215 5.938 -7.787 1.00 0.00 N ATOM 595 CA LEU A 40 1.208 6.971 -6.764 1.00 0.00 C ATOM 596 C LEU A 40 -0.214 7.138 -6.225 1.00 0.00 C ATOM 597 O LEU A 40 -0.464 6.911 -5.042 1.00 0.00 O ATOM 598 CB LEU A 40 1.816 8.266 -7.307 1.00 0.00 C ATOM 599 CG LEU A 40 2.379 9.231 -6.262 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.584 9.995 -6.814 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.291 10.174 -5.744 1.00 0.00 C ATOM 0 H LEU A 40 1.018 6.271 -8.731 1.00 0.00 H new ATOM 0 HA LEU A 40 1.836 6.679 -5.923 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.615 8.006 -8.001 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.052 8.790 -7.882 1.00 0.00 H new ATOM 0 HG LEU A 40 2.730 8.647 -5.412 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.965 10.674 -6.051 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.366 9.289 -7.094 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.281 10.567 -7.691 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.718 10.849 -5.003 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.887 10.754 -6.574 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.492 9.591 -5.286 1.00 0.00 H new ATOM 613 N ASP A 41 -1.109 7.533 -7.118 1.00 0.00 N ATOM 614 CA ASP A 41 -2.500 7.733 -6.746 1.00 0.00 C ATOM 615 C ASP A 41 -3.168 6.373 -6.536 1.00 0.00 C ATOM 616 O ASP A 41 -3.641 6.072 -5.441 1.00 0.00 O ATOM 617 CB ASP A 41 -3.264 8.470 -7.848 1.00 0.00 C ATOM 618 CG ASP A 41 -3.201 9.997 -7.769 1.00 0.00 C ATOM 619 OD1 ASP A 41 -2.087 10.507 -7.523 1.00 0.00 O ATOM 620 OD2 ASP A 41 -4.269 10.619 -7.955 1.00 0.00 O ATOM 0 H ASP A 41 -0.899 7.720 -8.098 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.523 8.327 -5.832 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.871 8.155 -8.815 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.309 8.162 -7.813 1.00 0.00 H new ATOM 625 N ALA A 42 -3.186 5.587 -7.603 1.00 0.00 N ATOM 626 CA ALA A 42 -3.788 4.266 -7.549 1.00 0.00 C ATOM 627 C ALA A 42 -3.417 3.595 -6.225 1.00 0.00 C ATOM 628 O ALA A 42 -4.189 2.799 -5.691 1.00 0.00 O ATOM 629 CB ALA A 42 -3.338 3.450 -8.762 1.00 0.00 C ATOM 0 H ALA A 42 -2.793 5.840 -8.510 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.875 4.338 -7.589 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.790 2.459 -8.722 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.651 3.954 -9.676 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.252 3.355 -8.754 1.00 0.00 H new ATOM 635 N CYS A 43 -2.237 3.940 -5.733 1.00 0.00 N ATOM 636 CA CYS A 43 -1.754 3.381 -4.482 1.00 0.00 C ATOM 637 C CYS A 43 -2.550 4.010 -3.337 1.00 0.00 C ATOM 638 O CYS A 43 -3.322 3.327 -2.665 1.00 0.00 O ATOM 639 CB CYS A 43 -0.248 3.590 -4.312 1.00 0.00 C ATOM 640 SG CYS A 43 0.658 2.110 -4.893 1.00 0.00 S ATOM 0 H CYS A 43 -1.600 4.601 -6.179 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.906 2.302 -4.480 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.072 4.467 -4.875 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.015 3.781 -3.265 1.00 0.00 H new ATOM 0 HG CYS A 43 1.562 2.466 -5.756 1.00 0.00 H new ATOM 646 N CYS A 44 -2.335 5.304 -3.149 1.00 0.00 N ATOM 647 CA CYS A 44 -3.023 6.032 -2.097 1.00 0.00 C ATOM 648 C CYS A 44 -4.486 5.582 -2.078 1.00 0.00 C ATOM 649 O CYS A 44 -5.069 5.400 -1.011 1.00 0.00 O ATOM 650 CB CYS A 44 -2.894 7.545 -2.278 1.00 0.00 C ATOM 651 SG CYS A 44 -4.062 8.411 -1.167 1.00 0.00 S ATOM 0 H CYS A 44 -1.694 5.867 -3.708 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.562 5.807 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.873 7.859 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.098 7.814 -3.314 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.704 8.225 0.069 1.00 0.00 H new ATOM 657 N ALA A 45 -5.036 5.417 -3.272 1.00 0.00 N ATOM 658 CA ALA A 45 -6.419 4.992 -3.406 1.00 0.00 C ATOM 659 C ALA A 45 -6.636 3.714 -2.594 1.00 0.00 C ATOM 660 O ALA A 45 -7.535 3.652 -1.756 1.00 0.00 O ATOM 661 CB ALA A 45 -6.754 4.805 -4.888 1.00 0.00 C ATOM 0 H ALA A 45 -4.549 5.570 -4.155 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.094 5.752 -3.012 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -7.791 4.486 -4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.611 5.748 -5.415 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.098 4.047 -5.316 1.00 0.00 H new ATOM 667 N VAL A 46 -5.799 2.725 -2.870 1.00 0.00 N ATOM 668 CA VAL A 46 -5.889 1.452 -2.176 1.00 0.00 C ATOM 669 C VAL A 46 -5.382 1.622 -0.742 1.00 0.00 C ATOM 670 O VAL A 46 -6.082 1.286 0.212 1.00 0.00 O ATOM 671 CB VAL A 46 -5.129 0.376 -2.955 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.282 -0.993 -2.289 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.587 0.330 -4.414 1.00 0.00 C ATOM 0 H VAL A 46 -5.055 2.780 -3.565 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.926 1.121 -2.118 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.071 0.638 -2.944 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.733 -1.740 -2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.886 -0.950 -1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.337 -1.265 -2.255 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.032 -0.443 -4.946 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.652 0.103 -4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.404 1.296 -4.884 1.00 0.00 H new ATOM 683 N LEU A 47 -4.168 2.143 -0.635 1.00 0.00 N ATOM 684 CA LEU A 47 -3.560 2.361 0.666 1.00 0.00 C ATOM 685 C LEU A 47 -4.605 2.939 1.623 1.00 0.00 C ATOM 686 O LEU A 47 -4.524 2.734 2.833 1.00 0.00 O ATOM 687 CB LEU A 47 -2.304 3.226 0.532 1.00 0.00 C ATOM 688 CG LEU A 47 -1.085 2.546 -0.094 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.028 3.577 -0.495 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.516 1.474 0.838 1.00 0.00 C ATOM 0 H LEU A 47 -3.590 2.420 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.225 1.416 1.093 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.553 4.103 -0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.026 3.584 1.523 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.406 2.042 -1.006 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.828 3.067 -0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.453 4.270 -1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.295 4.129 0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.350 1.006 0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.215 1.933 1.780 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.277 0.718 1.030 1.00 0.00 H new ATOM 702 N SER A 48 -5.562 3.648 1.044 1.00 0.00 N ATOM 703 CA SER A 48 -6.622 4.256 1.831 1.00 0.00 C ATOM 704 C SER A 48 -7.594 3.181 2.320 1.00 0.00 C ATOM 705 O SER A 48 -7.934 3.138 3.501 1.00 0.00 O ATOM 706 CB SER A 48 -7.369 5.318 1.020 1.00 0.00 C ATOM 707 OG SER A 48 -8.511 5.814 1.714 1.00 0.00 O ATOM 0 H SER A 48 -5.626 3.815 0.040 1.00 0.00 H new ATOM 0 HA SER A 48 -6.170 4.746 2.693 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.694 6.144 0.796 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.681 4.893 0.066 1.00 0.00 H new ATOM 0 HG SER A 48 -8.959 6.490 1.165 1.00 0.00 H new ATOM 713 N GLN A 49 -8.013 2.339 1.387 1.00 0.00 N ATOM 714 CA GLN A 49 -8.939 1.266 1.708 1.00 0.00 C ATOM 715 C GLN A 49 -8.220 0.158 2.480 1.00 0.00 C ATOM 716 O GLN A 49 -8.784 -0.427 3.404 1.00 0.00 O ATOM 717 CB GLN A 49 -9.599 0.713 0.444 1.00 0.00 C ATOM 718 CG GLN A 49 -8.729 -0.368 -0.201 1.00 0.00 C ATOM 719 CD GLN A 49 -9.401 -0.938 -1.453 1.00 0.00 C ATOM 720 OE1 GLN A 49 -10.460 -0.503 -1.872 1.00 0.00 O ATOM 721 NE2 GLN A 49 -8.727 -1.932 -2.023 1.00 0.00 N ATOM 0 H GLN A 49 -7.728 2.378 0.408 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.728 1.672 2.342 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.576 0.299 0.691 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.766 1.522 -0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.758 0.051 -0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.547 -1.169 0.515 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -7.845 -2.247 -1.619 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.092 -2.379 -2.864 1.00 0.00 H new ATOM 730 N GLU A 50 -6.985 -0.098 2.073 1.00 0.00 N ATOM 731 CA GLU A 50 -6.183 -1.126 2.715 1.00 0.00 C ATOM 732 C GLU A 50 -5.937 -0.768 4.182 1.00 0.00 C ATOM 733 O GLU A 50 -6.149 -1.593 5.070 1.00 0.00 O ATOM 734 CB GLU A 50 -4.862 -1.333 1.972 1.00 0.00 C ATOM 735 CG GLU A 50 -4.987 -2.448 0.932 1.00 0.00 C ATOM 736 CD GLU A 50 -4.835 -3.825 1.582 1.00 0.00 C ATOM 737 OE1 GLU A 50 -5.787 -4.228 2.285 1.00 0.00 O ATOM 738 OE2 GLU A 50 -3.771 -4.442 1.361 1.00 0.00 O ATOM 0 H GLU A 50 -6.520 0.389 1.307 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.734 -2.066 2.678 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.567 -0.405 1.482 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.075 -1.582 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -5.956 -2.381 0.437 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.226 -2.319 0.163 1.00 0.00 H new ATOM 745 N SER A 51 -5.494 0.463 4.392 1.00 0.00 N ATOM 746 CA SER A 51 -5.217 0.940 5.736 1.00 0.00 C ATOM 747 C SER A 51 -6.324 0.488 6.690 1.00 0.00 C ATOM 748 O SER A 51 -6.061 -0.222 7.659 1.00 0.00 O ATOM 749 CB SER A 51 -5.082 2.464 5.763 1.00 0.00 C ATOM 750 OG SER A 51 -4.710 2.944 7.052 1.00 0.00 O ATOM 0 H SER A 51 -5.320 1.145 3.653 1.00 0.00 H new ATOM 0 HA SER A 51 -4.269 0.513 6.062 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.336 2.775 5.031 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.028 2.917 5.466 1.00 0.00 H new ATOM 0 HG SER A 51 -4.632 3.921 7.028 1.00 0.00 H new ATOM 756 N THR A 52 -7.539 0.919 6.382 1.00 0.00 N ATOM 757 CA THR A 52 -8.687 0.567 7.201 1.00 0.00 C ATOM 758 C THR A 52 -8.670 -0.927 7.529 1.00 0.00 C ATOM 759 O THR A 52 -8.690 -1.310 8.697 1.00 0.00 O ATOM 760 CB THR A 52 -9.949 1.013 6.460 1.00 0.00 C ATOM 761 OG1 THR A 52 -10.015 2.416 6.700 1.00 0.00 O ATOM 762 CG2 THR A 52 -11.227 0.465 7.099 1.00 0.00 C ATOM 0 H THR A 52 -7.753 1.508 5.577 1.00 0.00 H new ATOM 0 HA THR A 52 -8.659 1.078 8.163 1.00 0.00 H new ATOM 0 HB THR A 52 -9.894 0.688 5.421 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.804 2.788 6.253 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.093 0.811 6.535 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.200 -0.625 7.090 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.300 0.818 8.128 1.00 0.00 H new ATOM 770 N ARG A 53 -8.634 -1.731 6.476 1.00 0.00 N ATOM 771 CA ARG A 53 -8.615 -3.175 6.638 1.00 0.00 C ATOM 772 C ARG A 53 -7.751 -3.563 7.839 1.00 0.00 C ATOM 773 O ARG A 53 -8.122 -4.441 8.618 1.00 0.00 O ATOM 774 CB ARG A 53 -8.070 -3.862 5.384 1.00 0.00 C ATOM 775 CG ARG A 53 -9.161 -4.680 4.690 1.00 0.00 C ATOM 776 CD ARG A 53 -9.548 -4.052 3.349 1.00 0.00 C ATOM 777 NE ARG A 53 -10.882 -4.538 2.929 1.00 0.00 N ATOM 778 CZ ARG A 53 -11.659 -3.917 2.032 1.00 0.00 C ATOM 779 NH1 ARG A 53 -11.241 -2.783 1.455 1.00 0.00 N ATOM 780 NH2 ARG A 53 -12.855 -4.431 1.711 1.00 0.00 N ATOM 0 H ARG A 53 -8.618 -1.410 5.508 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.641 -3.504 6.803 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -7.678 -3.113 4.696 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.238 -4.513 5.654 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.810 -5.700 4.530 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.039 -4.742 5.333 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -9.558 -2.966 3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -8.805 -4.304 2.592 1.00 0.00 H new ATOM 0 HE ARG A 53 -11.231 -5.399 3.349 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -10.331 -2.392 1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.833 -2.310 0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.173 -5.295 2.150 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.447 -3.958 1.028 1.00 0.00 H new ATOM 794 N TYR A 54 -6.615 -2.891 7.953 1.00 0.00 N ATOM 795 CA TYR A 54 -5.696 -3.155 9.047 1.00 0.00 C ATOM 796 C TYR A 54 -6.036 -2.298 10.268 1.00 0.00 C ATOM 797 O TYR A 54 -6.038 -2.790 11.395 1.00 0.00 O ATOM 798 CB TYR A 54 -4.308 -2.763 8.535 1.00 0.00 C ATOM 799 CG TYR A 54 -3.747 -3.710 7.472 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.424 -3.893 6.284 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.563 -4.381 7.703 1.00 0.00 C ATOM 802 CE1 TYR A 54 -3.896 -4.785 5.284 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.034 -5.272 6.703 1.00 0.00 C ATOM 804 CZ TYR A 54 -2.727 -5.430 5.543 1.00 0.00 C ATOM 805 OH TYR A 54 -2.228 -6.272 4.599 1.00 0.00 O ATOM 0 H TYR A 54 -6.310 -2.164 7.306 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.751 -4.201 9.350 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.356 -1.756 8.121 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.617 -2.729 9.378 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.350 -3.367 6.104 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.034 -4.238 8.633 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.416 -4.938 4.350 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.108 -5.803 6.870 1.00 0.00 H new ATOM 0 HH TYR A 54 -1.388 -6.662 4.920 1.00 0.00 H new