USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 434 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 22 ASN :FLIP amide:sc= -0.242 F(o=-3.9!,f=-1.6) USER MOD Set 1.2: A 46 ASN : amide:sc= -1.34! C(o=-1.6!,f=-5.8!) USER MOD Set 2.1: A 21 HIS : no HD1:sc= -1.44 X(o=-2.2,f=-2.3) USER MOD Set 2.2: A 35 GLN : amide:sc= -0.758 X(o=-2.2,f=-2.4) USER MOD Set 3.1: A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -165:sc= 0.0648 (180deg=-0.102) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.294 F(o=-2.4,f=-0.29) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -157:sc= 0.174 (180deg=-0.0962) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 1.06 K(o=1.1,f=-5.3!) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.0415 (180deg=-0.318) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -18:sc= 0.196 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.13) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -119:sc= 1.24 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.83 K(o=-1.8,f=-6.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 56 ASN : amide:sc= -4.49! C(o=-4.5!,f=-16!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.288 14.635 1.989 1.00 0.00 N ATOM 2 CA LEU A 1 4.377 13.319 2.591 1.00 0.00 C ATOM 3 C LEU A 1 5.455 12.506 1.971 1.00 0.00 C ATOM 4 O LEU A 1 5.535 12.376 0.750 1.00 0.00 O ATOM 5 CB LEU A 1 3.066 12.555 2.500 1.00 0.00 C ATOM 6 CG LEU A 1 1.958 13.005 3.425 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.753 12.116 3.240 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.442 12.945 4.856 1.00 0.00 C ATOM 0 H1 LEU A 1 3.526 15.175 2.446 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.191 15.136 2.115 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.084 14.539 0.974 1.00 0.00 H new ATOM 0 HA LEU A 1 4.611 13.486 3.642 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.703 12.622 1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.270 11.503 2.698 1.00 0.00 H new ATOM 0 HG LEU A 1 1.676 14.031 3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.045 12.441 3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.410 12.178 2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.022 11.085 3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.644 13.269 5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.727 11.922 5.101 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.304 13.601 4.976 1.00 0.00 H new ATOM 22 N LYS A 2 6.316 12.006 2.790 1.00 0.00 N ATOM 23 CA LYS A 2 7.297 11.088 2.349 1.00 0.00 C ATOM 24 C LYS A 2 6.965 9.716 2.908 1.00 0.00 C ATOM 25 O LYS A 2 6.895 9.525 4.123 1.00 0.00 O ATOM 26 CB LYS A 2 8.710 11.576 2.676 1.00 0.00 C ATOM 27 CG LYS A 2 8.897 11.949 4.118 1.00 0.00 C ATOM 28 CD LYS A 2 10.210 12.630 4.371 1.00 0.00 C ATOM 29 CE LYS A 2 10.221 13.217 5.763 1.00 0.00 C ATOM 30 NZ LYS A 2 9.128 14.213 5.957 1.00 0.00 N ATOM 0 H LYS A 2 6.356 12.226 3.785 1.00 0.00 H new ATOM 0 HA LYS A 2 7.284 11.010 1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.425 10.795 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.941 12.440 2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.085 12.607 4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.833 11.051 4.733 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.027 11.917 4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.371 13.416 3.633 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.116 12.416 6.495 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.183 13.694 5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.315 14.772 6.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.085 14.846 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.220 13.716 6.059 1.00 0.00 H new ATOM 44 N CYS A 3 6.721 8.789 2.035 1.00 0.00 N ATOM 45 CA CYS A 3 6.242 7.487 2.426 1.00 0.00 C ATOM 46 C CYS A 3 7.013 6.345 1.750 1.00 0.00 C ATOM 47 O CYS A 3 7.749 6.559 0.764 1.00 0.00 O ATOM 48 CB CYS A 3 4.722 7.404 2.209 1.00 0.00 C ATOM 49 SG CYS A 3 3.756 8.434 3.384 1.00 0.00 S ATOM 0 H CYS A 3 6.846 8.907 1.030 1.00 0.00 H new ATOM 0 HA CYS A 3 6.434 7.356 3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.491 7.716 1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.406 6.365 2.304 1.00 0.00 H new ATOM 54 N PHE A 4 6.865 5.137 2.274 1.00 0.00 N ATOM 55 CA PHE A 4 7.632 3.997 1.801 1.00 0.00 C ATOM 56 C PHE A 4 6.992 3.405 0.571 1.00 0.00 C ATOM 57 O PHE A 4 6.150 2.515 0.670 1.00 0.00 O ATOM 58 CB PHE A 4 7.744 2.900 2.868 1.00 0.00 C ATOM 59 CG PHE A 4 8.337 3.325 4.172 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.694 3.533 4.297 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.535 3.502 5.279 1.00 0.00 C ATOM 62 CE1 PHE A 4 10.239 3.911 5.501 1.00 0.00 C ATOM 63 CE2 PHE A 4 8.075 3.877 6.487 1.00 0.00 C ATOM 64 CZ PHE A 4 9.429 4.084 6.600 1.00 0.00 C ATOM 0 H PHE A 4 6.216 4.922 3.031 1.00 0.00 H new ATOM 0 HA PHE A 4 8.631 4.364 1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.748 2.498 3.056 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.345 2.086 2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.336 3.397 3.439 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.470 3.344 5.197 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.304 4.072 5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.435 4.009 7.347 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.855 4.381 7.547 1.00 0.00 H new ATOM 74 N GLN A 5 7.331 3.926 -0.570 1.00 0.00 N ATOM 75 CA GLN A 5 6.783 3.394 -1.810 1.00 0.00 C ATOM 76 C GLN A 5 7.594 2.196 -2.299 1.00 0.00 C ATOM 77 O GLN A 5 7.047 1.192 -2.730 1.00 0.00 O ATOM 78 CB GLN A 5 6.741 4.470 -2.880 1.00 0.00 C ATOM 79 CG GLN A 5 6.081 4.037 -4.179 1.00 0.00 C ATOM 80 CD GLN A 5 6.039 5.143 -5.209 1.00 0.00 C ATOM 81 OE1 GLN A 5 7.039 5.984 -5.225 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 5.115 5.214 -6.012 1.00 0.00 N flip ATOM 0 H GLN A 5 7.975 4.709 -0.682 1.00 0.00 H new ATOM 0 HA GLN A 5 5.765 3.059 -1.609 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.208 5.336 -2.487 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.760 4.793 -3.094 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.621 3.184 -4.590 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.065 3.701 -3.971 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.350 4.540 -5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.111 5.947 -6.722 1.00 0.00 H new ATOM 91 N HIS A 6 8.895 2.313 -2.205 1.00 0.00 N ATOM 92 CA HIS A 6 9.809 1.263 -2.671 1.00 0.00 C ATOM 93 C HIS A 6 10.404 0.548 -1.483 1.00 0.00 C ATOM 94 O HIS A 6 11.486 -0.041 -1.567 1.00 0.00 O ATOM 95 CB HIS A 6 10.944 1.872 -3.510 1.00 0.00 C ATOM 96 CG HIS A 6 10.498 2.593 -4.748 1.00 0.00 C ATOM 97 ND1 HIS A 6 11.092 3.742 -5.218 1.00 0.00 N ATOM 98 CD2 HIS A 6 9.530 2.280 -5.640 1.00 0.00 C ATOM 99 CE1 HIS A 6 10.484 4.088 -6.358 1.00 0.00 C ATOM 100 NE2 HIS A 6 9.523 3.231 -6.660 1.00 0.00 N ATOM 0 H HIS A 6 9.363 3.128 -1.808 1.00 0.00 H new ATOM 0 HA HIS A 6 9.247 0.561 -3.287 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.506 2.566 -2.885 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.630 1.076 -3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.868 1.429 -5.573 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.743 4.952 -6.952 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.905 3.260 -7.471 1.00 0.00 H new ATOM 108 N GLY A 7 9.735 0.671 -0.353 1.00 0.00 N ATOM 109 CA GLY A 7 10.262 0.165 0.903 1.00 0.00 C ATOM 110 C GLY A 7 11.092 1.234 1.555 1.00 0.00 C ATOM 111 O GLY A 7 11.288 1.262 2.760 1.00 0.00 O ATOM 0 H GLY A 7 8.822 1.119 -0.277 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.445 -0.131 1.561 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.867 -0.725 0.726 1.00 0.00 H new ATOM 115 N LYS A 8 11.564 2.108 0.723 1.00 0.00 N ATOM 116 CA LYS A 8 12.365 3.220 1.079 1.00 0.00 C ATOM 117 C LYS A 8 11.507 4.473 0.998 1.00 0.00 C ATOM 118 O LYS A 8 10.495 4.496 0.266 1.00 0.00 O ATOM 119 CB LYS A 8 13.556 3.285 0.121 1.00 0.00 C ATOM 120 CG LYS A 8 14.453 2.047 0.209 1.00 0.00 C ATOM 121 CD LYS A 8 15.575 2.056 -0.823 1.00 0.00 C ATOM 122 CE LYS A 8 15.071 1.803 -2.248 1.00 0.00 C ATOM 123 NZ LYS A 8 14.520 0.438 -2.420 1.00 0.00 N ATOM 0 H LYS A 8 11.386 2.055 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 8 12.749 3.131 2.095 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.190 3.392 -0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.147 4.174 0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.885 1.987 1.208 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.845 1.153 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.087 3.018 -0.789 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.310 1.294 -0.561 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.302 2.536 -2.494 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.890 1.952 -2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.556 0.173 -3.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.084 -0.236 -1.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.533 0.418 -2.092 1.00 0.00 H new ATOM 137 N VAL A 9 11.896 5.482 1.730 1.00 0.00 N ATOM 138 CA VAL A 9 11.154 6.724 1.834 1.00 0.00 C ATOM 139 C VAL A 9 11.281 7.550 0.550 1.00 0.00 C ATOM 140 O VAL A 9 12.386 7.939 0.156 1.00 0.00 O ATOM 141 CB VAL A 9 11.674 7.575 3.027 1.00 0.00 C ATOM 142 CG1 VAL A 9 10.858 8.833 3.203 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.695 6.773 4.314 1.00 0.00 C ATOM 0 H VAL A 9 12.753 5.470 2.284 1.00 0.00 H new ATOM 0 HA VAL A 9 10.108 6.465 1.995 1.00 0.00 H new ATOM 0 HB VAL A 9 12.698 7.864 2.792 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.248 9.405 4.045 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.918 9.435 2.297 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.818 8.568 3.395 1.00 0.00 H new ATOM 0 HG21 VAL A 9 12.064 7.399 5.127 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.686 6.433 4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 9 12.350 5.910 4.194 1.00 0.00 H new ATOM 153 N VAL A 10 10.176 7.797 -0.105 1.00 0.00 N ATOM 154 CA VAL A 10 10.167 8.635 -1.288 1.00 0.00 C ATOM 155 C VAL A 10 9.374 9.891 -0.985 1.00 0.00 C ATOM 156 O VAL A 10 8.471 9.863 -0.145 1.00 0.00 O ATOM 157 CB VAL A 10 9.552 7.921 -2.536 1.00 0.00 C ATOM 158 CG1 VAL A 10 10.299 6.639 -2.862 1.00 0.00 C ATOM 159 CG2 VAL A 10 8.066 7.648 -2.355 1.00 0.00 C ATOM 0 H VAL A 10 9.262 7.429 0.159 1.00 0.00 H new ATOM 0 HA VAL A 10 11.202 8.869 -1.536 1.00 0.00 H new ATOM 0 HB VAL A 10 9.662 8.602 -3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.847 6.166 -3.734 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.343 6.870 -3.074 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.244 5.959 -2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.676 7.151 -3.244 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.917 7.007 -1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.539 8.590 -2.205 1.00 0.00 H new ATOM 169 N THR A 11 9.703 10.967 -1.632 1.00 0.00 N ATOM 170 CA THR A 11 8.995 12.191 -1.423 1.00 0.00 C ATOM 171 C THR A 11 7.838 12.282 -2.418 1.00 0.00 C ATOM 172 O THR A 11 8.035 12.549 -3.616 1.00 0.00 O ATOM 173 CB THR A 11 9.934 13.401 -1.565 1.00 0.00 C ATOM 174 OG1 THR A 11 11.083 13.200 -0.722 1.00 0.00 O ATOM 175 CG2 THR A 11 9.230 14.685 -1.145 1.00 0.00 C ATOM 0 H THR A 11 10.461 11.021 -2.312 1.00 0.00 H new ATOM 0 HA THR A 11 8.597 12.203 -0.408 1.00 0.00 H new ATOM 0 HB THR A 11 10.234 13.492 -2.609 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.689 13.966 -0.807 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.914 15.527 -1.254 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.355 14.844 -1.776 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.917 14.604 -0.104 1.00 0.00 H new ATOM 183 N CYS A 12 6.665 12.005 -1.938 1.00 0.00 N ATOM 184 CA CYS A 12 5.472 12.030 -2.733 1.00 0.00 C ATOM 185 C CYS A 12 5.103 13.481 -2.994 1.00 0.00 C ATOM 186 O CYS A 12 5.305 14.337 -2.122 1.00 0.00 O ATOM 187 CB CYS A 12 4.395 11.256 -1.978 1.00 0.00 C ATOM 188 SG CYS A 12 4.996 9.584 -1.486 1.00 0.00 S ATOM 0 H CYS A 12 6.505 11.750 -0.963 1.00 0.00 H new ATOM 0 HA CYS A 12 5.601 11.554 -3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.097 11.814 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.508 11.157 -2.604 1.00 0.00 H new ATOM 193 N HIS A 13 4.629 13.776 -4.198 1.00 0.00 N ATOM 194 CA HIS A 13 4.368 15.156 -4.604 1.00 0.00 C ATOM 195 C HIS A 13 3.214 15.739 -3.786 1.00 0.00 C ATOM 196 O HIS A 13 2.452 14.990 -3.168 1.00 0.00 O ATOM 197 CB HIS A 13 4.054 15.219 -6.111 1.00 0.00 C ATOM 198 CG HIS A 13 4.231 16.579 -6.739 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.200 17.405 -7.131 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.367 17.244 -7.044 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.726 18.514 -7.638 1.00 0.00 C ATOM 202 NE2 HIS A 13 5.042 18.469 -7.613 1.00 0.00 N ATOM 0 H HIS A 13 4.417 13.080 -4.912 1.00 0.00 H new ATOM 0 HA HIS A 13 5.260 15.753 -4.414 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.696 14.508 -6.631 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.026 14.894 -6.267 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.204 17.200 -7.046 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.369 16.881 -6.873 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.150 19.344 -8.021 1.00 0.00 H new ATOM 210 N ARG A 14 3.083 17.058 -3.801 1.00 0.00 N ATOM 211 CA ARG A 14 2.044 17.785 -3.035 1.00 0.00 C ATOM 212 C ARG A 14 0.622 17.318 -3.335 1.00 0.00 C ATOM 213 O ARG A 14 -0.278 17.543 -2.540 1.00 0.00 O ATOM 214 CB ARG A 14 2.119 19.290 -3.267 1.00 0.00 C ATOM 215 CG ARG A 14 3.329 19.974 -2.679 1.00 0.00 C ATOM 216 CD ARG A 14 3.250 21.472 -2.900 1.00 0.00 C ATOM 217 NE ARG A 14 4.394 22.176 -2.332 1.00 0.00 N ATOM 218 CZ ARG A 14 4.559 23.500 -2.319 1.00 0.00 C ATOM 219 NH1 ARG A 14 3.626 24.305 -2.818 1.00 0.00 N ATOM 220 NH2 ARG A 14 5.645 24.011 -1.781 1.00 0.00 N ATOM 0 H ARG A 14 3.692 17.670 -4.344 1.00 0.00 H new ATOM 0 HA ARG A 14 2.262 17.556 -1.992 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.103 19.477 -4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.223 19.750 -2.850 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.392 19.760 -1.612 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.236 19.580 -3.137 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.194 21.677 -3.969 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.332 21.855 -2.454 1.00 0.00 H new ATOM 0 HE ARG A 14 5.129 21.609 -1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.773 23.912 -3.216 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.763 25.316 -2.803 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.352 23.396 -1.378 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.780 25.022 -1.767 1.00 0.00 H new ATOM 234 N ASP A 15 0.419 16.676 -4.472 1.00 0.00 N ATOM 235 CA ASP A 15 -0.916 16.198 -4.852 1.00 0.00 C ATOM 236 C ASP A 15 -1.292 15.016 -3.994 1.00 0.00 C ATOM 237 O ASP A 15 -2.460 14.727 -3.776 1.00 0.00 O ATOM 238 CB ASP A 15 -0.953 15.745 -6.317 1.00 0.00 C ATOM 239 CG ASP A 15 -0.581 16.815 -7.298 1.00 0.00 C ATOM 240 OD1 ASP A 15 0.625 17.056 -7.485 1.00 0.00 O ATOM 241 OD2 ASP A 15 -1.474 17.421 -7.921 1.00 0.00 O ATOM 0 H ASP A 15 1.152 16.470 -5.151 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.613 17.024 -4.712 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.275 14.901 -6.442 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.956 15.386 -6.550 1.00 0.00 H new ATOM 246 N MET A 16 -0.288 14.348 -3.509 1.00 0.00 N ATOM 247 CA MET A 16 -0.443 13.143 -2.757 1.00 0.00 C ATOM 248 C MET A 16 -0.637 13.425 -1.289 1.00 0.00 C ATOM 249 O MET A 16 0.306 13.719 -0.563 1.00 0.00 O ATOM 250 CB MET A 16 0.740 12.195 -3.025 1.00 0.00 C ATOM 251 CG MET A 16 0.651 11.481 -4.352 1.00 0.00 C ATOM 252 SD MET A 16 0.658 12.569 -5.773 1.00 0.00 S ATOM 253 CE MET A 16 0.241 11.387 -7.020 1.00 0.00 C ATOM 0 H MET A 16 0.684 14.634 -3.629 1.00 0.00 H new ATOM 0 HA MET A 16 -1.351 12.640 -3.089 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.668 12.766 -2.990 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.791 11.455 -2.226 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.488 10.788 -4.435 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.261 10.884 -4.370 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.197 11.882 -7.990 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.998 10.604 -7.047 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.730 10.946 -6.793 1.00 0.00 H new ATOM 263 N LYS A 17 -1.875 13.354 -0.868 1.00 0.00 N ATOM 264 CA LYS A 17 -2.240 13.608 0.511 1.00 0.00 C ATOM 265 C LYS A 17 -2.399 12.327 1.289 1.00 0.00 C ATOM 266 O LYS A 17 -2.492 12.350 2.526 1.00 0.00 O ATOM 267 CB LYS A 17 -3.550 14.387 0.593 1.00 0.00 C ATOM 268 CG LYS A 17 -3.484 15.832 0.155 1.00 0.00 C ATOM 269 CD LYS A 17 -4.826 16.504 0.390 1.00 0.00 C ATOM 270 CE LYS A 17 -4.763 18.004 0.181 1.00 0.00 C ATOM 271 NZ LYS A 17 -3.826 18.671 1.125 1.00 0.00 N ATOM 0 H LYS A 17 -2.663 13.118 -1.471 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.430 14.194 0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.294 13.875 -0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.906 14.355 1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.704 16.354 0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.218 15.890 -0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.567 16.076 -0.285 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.162 16.295 1.406 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.452 18.212 -0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.760 18.427 0.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.035 19.689 1.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.940 18.262 2.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.848 18.529 0.802 1.00 0.00 H new ATOM 285 N PHE A 18 -2.449 11.217 0.591 1.00 0.00 N ATOM 286 CA PHE A 18 -2.700 9.953 1.235 1.00 0.00 C ATOM 287 C PHE A 18 -1.687 8.931 0.811 1.00 0.00 C ATOM 288 O PHE A 18 -1.538 8.653 -0.381 1.00 0.00 O ATOM 289 CB PHE A 18 -4.105 9.432 0.872 1.00 0.00 C ATOM 290 CG PHE A 18 -5.227 10.370 1.211 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.835 10.328 2.450 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.669 11.298 0.284 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.860 11.193 2.758 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.691 12.164 0.583 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.290 12.114 1.823 1.00 0.00 C ATOM 0 H PHE A 18 -2.319 11.165 -0.419 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.631 10.111 2.311 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.135 9.222 -0.197 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.272 8.486 1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.503 9.609 3.185 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.203 11.341 -0.689 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.328 11.152 3.730 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.025 12.882 -0.151 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.094 12.794 2.063 1.00 0.00 H new ATOM 305 N CYS A 19 -0.996 8.388 1.745 1.00 0.00 N ATOM 306 CA CYS A 19 -0.115 7.305 1.464 1.00 0.00 C ATOM 307 C CYS A 19 -0.949 6.045 1.570 1.00 0.00 C ATOM 308 O CYS A 19 -1.682 5.853 2.558 1.00 0.00 O ATOM 309 CB CYS A 19 1.072 7.298 2.425 1.00 0.00 C ATOM 310 SG CYS A 19 2.026 8.860 2.407 1.00 0.00 S ATOM 0 H CYS A 19 -1.021 8.677 2.723 1.00 0.00 H new ATOM 0 HA CYS A 19 0.320 7.389 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.711 7.112 3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.735 6.472 2.167 1.00 0.00 H new ATOM 315 N TYR A 20 -0.907 5.223 0.569 1.00 0.00 N ATOM 316 CA TYR A 20 -1.787 4.096 0.529 1.00 0.00 C ATOM 317 C TYR A 20 -1.045 2.807 0.717 1.00 0.00 C ATOM 318 O TYR A 20 0.169 2.728 0.486 1.00 0.00 O ATOM 319 CB TYR A 20 -2.614 4.058 -0.785 1.00 0.00 C ATOM 320 CG TYR A 20 -1.822 3.805 -2.069 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.524 2.511 -2.494 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.390 4.849 -2.850 1.00 0.00 C ATOM 323 CE1 TYR A 20 -0.814 2.281 -3.652 1.00 0.00 C ATOM 324 CE2 TYR A 20 -0.681 4.629 -4.015 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.397 3.345 -4.408 1.00 0.00 C ATOM 326 OH TYR A 20 0.319 3.124 -5.555 1.00 0.00 O ATOM 0 H TYR A 20 -0.277 5.309 -0.228 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.481 4.212 1.361 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.373 3.281 -0.691 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.140 5.007 -0.887 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.857 1.671 -1.903 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.609 5.862 -2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.588 1.271 -3.961 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.351 5.465 -4.615 1.00 0.00 H new ATOM 0 HH TYR A 20 0.537 3.982 -5.975 1.00 0.00 H new ATOM 336 N HIS A 21 -1.772 1.822 1.135 1.00 0.00 N ATOM 337 CA HIS A 21 -1.284 0.492 1.265 1.00 0.00 C ATOM 338 C HIS A 21 -2.305 -0.432 0.671 1.00 0.00 C ATOM 339 O HIS A 21 -3.344 -0.694 1.265 1.00 0.00 O ATOM 340 CB HIS A 21 -0.994 0.123 2.744 1.00 0.00 C ATOM 341 CG HIS A 21 -0.548 -1.315 2.985 1.00 0.00 C ATOM 342 ND1 HIS A 21 -0.624 -1.940 4.204 1.00 0.00 N ATOM 343 CD2 HIS A 21 0.004 -2.230 2.140 1.00 0.00 C ATOM 344 CE1 HIS A 21 -0.132 -3.176 4.072 1.00 0.00 C ATOM 345 NE2 HIS A 21 0.263 -3.401 2.835 1.00 0.00 N ATOM 0 H HIS A 21 -2.751 1.926 1.403 1.00 0.00 H new ATOM 0 HA HIS A 21 -0.335 0.400 0.737 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.222 0.793 3.123 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.894 0.309 3.330 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.208 -2.068 1.092 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.067 -3.896 4.874 1.00 0.00 H new ATOM 0 HE2 HIS A 21 0.674 -4.258 2.466 1.00 0.00 H new ATOM 353 N ASN A 22 -2.026 -0.866 -0.503 1.00 0.00 N ATOM 354 CA ASN A 22 -2.832 -1.827 -1.181 1.00 0.00 C ATOM 355 C ASN A 22 -2.213 -3.162 -0.870 1.00 0.00 C ATOM 356 O ASN A 22 -1.219 -3.562 -1.476 1.00 0.00 O ATOM 357 CB ASN A 22 -2.871 -1.485 -2.699 1.00 0.00 C ATOM 358 CG ASN A 22 -3.621 -2.461 -3.632 1.00 0.00 C ATOM 359 OD1 ASN A 22 -3.450 -3.752 -3.475 1.00 0.00 O flip ATOM 360 ND2 ASN A 22 -4.264 -2.016 -4.584 1.00 0.00 N flip ATOM 0 H ASN A 22 -1.213 -0.559 -1.036 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.874 -1.834 -0.860 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.323 -0.499 -2.810 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.843 -1.406 -3.052 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.387 -1.009 -4.690 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.674 -2.655 -5.266 1.00 0.00 H new ATOM 367 N THR A 23 -2.755 -3.808 0.117 1.00 0.00 N ATOM 368 CA THR A 23 -2.186 -5.030 0.627 1.00 0.00 C ATOM 369 C THR A 23 -2.652 -6.241 -0.170 1.00 0.00 C ATOM 370 O THR A 23 -2.061 -7.326 -0.068 1.00 0.00 O ATOM 371 CB THR A 23 -2.487 -5.200 2.150 1.00 0.00 C ATOM 372 OG1 THR A 23 -1.908 -6.413 2.657 1.00 0.00 O ATOM 373 CG2 THR A 23 -3.981 -5.187 2.428 1.00 0.00 C ATOM 0 H THR A 23 -3.604 -3.508 0.595 1.00 0.00 H new ATOM 0 HA THR A 23 -1.105 -4.962 0.508 1.00 0.00 H new ATOM 0 HB THR A 23 -2.035 -4.351 2.663 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.706 -7.016 1.911 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.153 -5.308 3.498 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.404 -4.239 2.097 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.458 -6.005 1.889 1.00 0.00 H new ATOM 381 N GLY A 24 -3.703 -6.054 -0.946 1.00 0.00 N ATOM 382 CA GLY A 24 -4.216 -7.105 -1.769 1.00 0.00 C ATOM 383 C GLY A 24 -4.824 -8.205 -0.957 1.00 0.00 C ATOM 384 O GLY A 24 -5.431 -7.961 0.100 1.00 0.00 O ATOM 0 H GLY A 24 -4.213 -5.174 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.965 -6.700 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.412 -7.510 -2.384 1.00 0.00 H new ATOM 388 N MET A 25 -4.699 -9.397 -1.438 1.00 0.00 N ATOM 389 CA MET A 25 -5.149 -10.548 -0.708 1.00 0.00 C ATOM 390 C MET A 25 -4.060 -10.942 0.268 1.00 0.00 C ATOM 391 O MET A 25 -2.883 -10.693 0.003 1.00 0.00 O ATOM 392 CB MET A 25 -5.482 -11.712 -1.654 1.00 0.00 C ATOM 393 CG MET A 25 -6.686 -11.459 -2.545 1.00 0.00 C ATOM 394 SD MET A 25 -7.035 -12.839 -3.655 1.00 0.00 S ATOM 395 CE MET A 25 -8.506 -12.227 -4.478 1.00 0.00 C ATOM 0 H MET A 25 -4.284 -9.607 -2.346 1.00 0.00 H new ATOM 0 HA MET A 25 -6.065 -10.306 -0.169 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.615 -11.916 -2.282 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.664 -12.608 -1.061 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.560 -11.269 -1.922 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.513 -10.559 -3.135 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.852 -12.966 -5.201 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.288 -12.047 -3.740 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.273 -11.295 -4.994 1.00 0.00 H new ATOM 405 N PRO A 26 -4.416 -11.484 1.426 1.00 0.00 N ATOM 406 CA PRO A 26 -3.437 -11.927 2.412 1.00 0.00 C ATOM 407 C PRO A 26 -2.661 -13.153 1.928 1.00 0.00 C ATOM 408 O PRO A 26 -3.236 -14.239 1.713 1.00 0.00 O ATOM 409 CB PRO A 26 -4.292 -12.290 3.629 1.00 0.00 C ATOM 410 CG PRO A 26 -5.623 -12.615 3.056 1.00 0.00 C ATOM 411 CD PRO A 26 -5.798 -11.689 1.896 1.00 0.00 C ATOM 0 HA PRO A 26 -2.687 -11.164 2.617 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.874 -13.138 4.171 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -4.354 -11.461 4.334 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.669 -13.656 2.737 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.413 -12.473 3.794 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -6.427 -12.127 1.121 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.266 -10.751 2.195 1.00 0.00 H new ATOM 419 N PHE A 27 -1.400 -12.971 1.694 1.00 0.00 N ATOM 420 CA PHE A 27 -0.542 -14.055 1.305 1.00 0.00 C ATOM 421 C PHE A 27 0.318 -14.479 2.469 1.00 0.00 C ATOM 422 O PHE A 27 0.703 -13.652 3.304 1.00 0.00 O ATOM 423 CB PHE A 27 0.338 -13.700 0.107 1.00 0.00 C ATOM 424 CG PHE A 27 -0.371 -13.628 -1.220 1.00 0.00 C ATOM 425 CD1 PHE A 27 -1.130 -12.532 -1.569 1.00 0.00 C ATOM 426 CD2 PHE A 27 -0.252 -14.665 -2.128 1.00 0.00 C ATOM 427 CE1 PHE A 27 -1.763 -12.467 -2.793 1.00 0.00 C ATOM 428 CE2 PHE A 27 -0.882 -14.607 -3.352 1.00 0.00 C ATOM 429 CZ PHE A 27 -1.640 -13.505 -3.685 1.00 0.00 C ATOM 0 H PHE A 27 -0.932 -12.068 1.766 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.185 -14.882 1.002 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.811 -12.737 0.299 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.136 -14.439 0.033 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.231 -11.712 -0.874 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.342 -15.531 -1.874 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.355 -11.601 -3.050 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.782 -15.425 -4.050 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.135 -13.458 -4.643 1.00 0.00 H new ATOM 439 N ARG A 28 0.569 -15.752 2.564 1.00 0.00 N ATOM 440 CA ARG A 28 1.429 -16.281 3.598 1.00 0.00 C ATOM 441 C ARG A 28 2.871 -16.225 3.123 1.00 0.00 C ATOM 442 O ARG A 28 3.157 -16.604 1.993 1.00 0.00 O ATOM 443 CB ARG A 28 1.028 -17.718 3.966 1.00 0.00 C ATOM 444 CG ARG A 28 1.029 -18.698 2.798 1.00 0.00 C ATOM 445 CD ARG A 28 0.583 -20.074 3.232 1.00 0.00 C ATOM 446 NE ARG A 28 -0.749 -20.054 3.836 1.00 0.00 N ATOM 447 CZ ARG A 28 -1.195 -20.959 4.705 1.00 0.00 C ATOM 448 NH1 ARG A 28 -0.466 -22.036 4.992 1.00 0.00 N ATOM 449 NH2 ARG A 28 -2.377 -20.806 5.255 1.00 0.00 N ATOM 0 H ARG A 28 0.188 -16.456 1.932 1.00 0.00 H new ATOM 0 HA ARG A 28 1.323 -15.674 4.497 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.710 -18.086 4.732 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.032 -17.701 4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.368 -18.331 2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.030 -18.756 2.371 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.580 -20.742 2.371 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.299 -20.478 3.947 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.379 -19.296 3.574 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.441 -22.172 4.545 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.814 -22.725 5.659 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.950 -19.996 5.016 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.723 -21.497 5.921 1.00 0.00 H new ATOM 463 N ASN A 29 3.749 -15.665 3.948 1.00 0.00 N ATOM 464 CA ASN A 29 5.215 -15.544 3.670 1.00 0.00 C ATOM 465 C ASN A 29 5.514 -14.532 2.531 1.00 0.00 C ATOM 466 O ASN A 29 6.668 -14.187 2.255 1.00 0.00 O ATOM 467 CB ASN A 29 5.837 -16.949 3.383 1.00 0.00 C ATOM 468 CG ASN A 29 7.343 -16.948 3.124 1.00 0.00 C ATOM 469 OD1 ASN A 29 7.799 -16.843 1.975 1.00 0.00 O ATOM 470 ND2 ASN A 29 8.119 -17.071 4.170 1.00 0.00 N ATOM 0 H ASN A 29 3.479 -15.270 4.849 1.00 0.00 H new ATOM 0 HA ASN A 29 5.691 -15.143 4.565 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.630 -17.601 4.231 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.335 -17.382 2.518 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.132 -17.083 4.055 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.711 -17.155 5.101 1.00 0.00 H new ATOM 477 N LEU A 30 4.477 -14.009 1.935 1.00 0.00 N ATOM 478 CA LEU A 30 4.598 -13.078 0.842 1.00 0.00 C ATOM 479 C LEU A 30 3.929 -11.791 1.225 1.00 0.00 C ATOM 480 O LEU A 30 2.765 -11.784 1.630 1.00 0.00 O ATOM 481 CB LEU A 30 3.986 -13.703 -0.454 1.00 0.00 C ATOM 482 CG LEU A 30 4.002 -12.881 -1.781 1.00 0.00 C ATOM 483 CD1 LEU A 30 3.788 -13.813 -2.955 1.00 0.00 C ATOM 484 CD2 LEU A 30 2.893 -11.832 -1.814 1.00 0.00 C ATOM 0 H LEU A 30 3.513 -14.218 2.196 1.00 0.00 H new ATOM 0 HA LEU A 30 5.646 -12.864 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.508 -14.641 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.948 -13.955 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 30 4.968 -12.380 -1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.799 -13.239 -3.882 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.585 -14.557 -2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.826 -14.315 -2.851 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.940 -11.282 -2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.924 -12.324 -1.729 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.022 -11.140 -0.982 1.00 0.00 H new ATOM 496 N LYS A 31 4.663 -10.723 1.154 1.00 0.00 N ATOM 497 CA LYS A 31 4.122 -9.427 1.426 1.00 0.00 C ATOM 498 C LYS A 31 3.836 -8.733 0.111 1.00 0.00 C ATOM 499 O LYS A 31 4.766 -8.337 -0.615 1.00 0.00 O ATOM 500 CB LYS A 31 5.086 -8.580 2.272 1.00 0.00 C ATOM 501 CG LYS A 31 5.427 -9.160 3.645 1.00 0.00 C ATOM 502 CD LYS A 31 4.189 -9.317 4.514 1.00 0.00 C ATOM 503 CE LYS A 31 4.556 -9.750 5.922 1.00 0.00 C ATOM 504 NZ LYS A 31 3.363 -9.918 6.781 1.00 0.00 N ATOM 0 H LYS A 31 5.652 -10.725 0.906 1.00 0.00 H new ATOM 0 HA LYS A 31 3.202 -9.544 1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.012 -8.444 1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.649 -7.591 2.411 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.909 -10.130 3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.143 -8.510 4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.646 -8.373 4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.519 -10.052 4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.107 -10.689 5.880 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.221 -9.010 6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.660 -10.214 7.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.850 -9.015 6.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.740 -10.643 6.372 1.00 0.00 H new ATOM 518 N LEU A 32 2.583 -8.657 -0.238 1.00 0.00 N ATOM 519 CA LEU A 32 2.179 -7.963 -1.430 1.00 0.00 C ATOM 520 C LEU A 32 2.117 -6.500 -1.049 1.00 0.00 C ATOM 521 O LEU A 32 1.234 -6.071 -0.301 1.00 0.00 O ATOM 522 CB LEU A 32 0.824 -8.531 -1.937 1.00 0.00 C ATOM 523 CG LEU A 32 0.292 -8.073 -3.328 1.00 0.00 C ATOM 524 CD1 LEU A 32 -0.887 -8.936 -3.733 1.00 0.00 C ATOM 525 CD2 LEU A 32 -0.145 -6.610 -3.331 1.00 0.00 C ATOM 0 H LEU A 32 1.816 -9.071 0.291 1.00 0.00 H new ATOM 0 HA LEU A 32 2.873 -8.093 -2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.908 -9.618 -1.957 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.064 -8.284 -1.195 1.00 0.00 H new ATOM 0 HG LEU A 32 1.113 -8.181 -4.037 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.257 -8.613 -4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.572 -9.978 -3.792 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.681 -8.838 -2.993 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.507 -6.341 -4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.943 -6.467 -2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.703 -5.977 -3.070 1.00 0.00 H new ATOM 537 N ILE A 33 3.070 -5.759 -1.508 1.00 0.00 N ATOM 538 CA ILE A 33 3.228 -4.412 -1.078 1.00 0.00 C ATOM 539 C ILE A 33 3.015 -3.429 -2.186 1.00 0.00 C ATOM 540 O ILE A 33 3.871 -3.208 -3.036 1.00 0.00 O ATOM 541 CB ILE A 33 4.604 -4.180 -0.361 1.00 0.00 C ATOM 542 CG1 ILE A 33 4.660 -4.962 0.960 1.00 0.00 C ATOM 543 CG2 ILE A 33 4.874 -2.698 -0.102 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.612 -4.524 1.976 1.00 0.00 C ATOM 0 H ILE A 33 3.760 -6.071 -2.191 1.00 0.00 H new ATOM 0 HA ILE A 33 2.444 -4.234 -0.342 1.00 0.00 H new ATOM 0 HB ILE A 33 5.382 -4.546 -1.031 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.528 -6.023 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.651 -4.845 1.400 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.837 -2.585 0.396 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.890 -2.160 -1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.087 -2.290 0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.713 -5.120 2.883 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.756 -3.471 2.216 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.616 -4.667 1.556 1.00 0.00 H new ATOM 556 N LEU A 34 1.845 -2.895 -2.207 1.00 0.00 N ATOM 557 CA LEU A 34 1.545 -1.807 -3.056 1.00 0.00 C ATOM 558 C LEU A 34 1.321 -0.603 -2.181 1.00 0.00 C ATOM 559 O LEU A 34 0.202 -0.160 -1.962 1.00 0.00 O ATOM 560 CB LEU A 34 0.357 -2.097 -3.975 1.00 0.00 C ATOM 561 CG LEU A 34 0.567 -3.170 -5.044 1.00 0.00 C ATOM 562 CD1 LEU A 34 -0.716 -3.405 -5.821 1.00 0.00 C ATOM 563 CD2 LEU A 34 1.698 -2.785 -5.991 1.00 0.00 C ATOM 0 H LEU A 34 1.065 -3.207 -1.628 1.00 0.00 H new ATOM 0 HA LEU A 34 2.377 -1.620 -3.735 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.489 -2.394 -3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.077 -1.169 -4.474 1.00 0.00 H new ATOM 0 HG LEU A 34 0.846 -4.096 -4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.548 -4.172 -6.577 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.500 -3.734 -5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.023 -2.478 -6.306 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.826 -3.565 -6.741 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.455 -1.844 -6.484 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.623 -2.670 -5.426 1.00 0.00 H new ATOM 575 N GLN A 35 2.387 -0.189 -1.552 1.00 0.00 N ATOM 576 CA GLN A 35 2.380 0.964 -0.702 1.00 0.00 C ATOM 577 C GLN A 35 2.946 2.133 -1.454 1.00 0.00 C ATOM 578 O GLN A 35 4.090 2.115 -1.858 1.00 0.00 O ATOM 579 CB GLN A 35 3.174 0.716 0.585 1.00 0.00 C ATOM 580 CG GLN A 35 2.542 -0.303 1.512 1.00 0.00 C ATOM 581 CD GLN A 35 3.320 -0.534 2.800 1.00 0.00 C ATOM 582 OE1 GLN A 35 2.741 -0.842 3.854 1.00 0.00 O ATOM 583 NE2 GLN A 35 4.610 -0.424 2.736 1.00 0.00 N ATOM 0 H GLN A 35 3.294 -0.650 -1.618 1.00 0.00 H new ATOM 0 HA GLN A 35 1.352 1.179 -0.411 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.177 0.380 0.322 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.284 1.660 1.120 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.533 0.025 1.763 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.446 -1.251 0.982 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.057 -0.169 1.855 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.178 -0.592 3.566 1.00 0.00 H new ATOM 592 N GLY A 36 2.137 3.110 -1.691 1.00 0.00 N ATOM 593 CA GLY A 36 2.582 4.268 -2.410 1.00 0.00 C ATOM 594 C GLY A 36 1.921 5.508 -1.901 1.00 0.00 C ATOM 595 O GLY A 36 1.498 5.556 -0.750 1.00 0.00 O ATOM 0 H GLY A 36 1.160 3.135 -1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.664 4.364 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.364 4.146 -3.471 1.00 0.00 H new ATOM 599 N CYS A 37 1.777 6.475 -2.756 1.00 0.00 N ATOM 600 CA CYS A 37 1.138 7.716 -2.410 1.00 0.00 C ATOM 601 C CYS A 37 0.105 8.066 -3.463 1.00 0.00 C ATOM 602 O CYS A 37 0.358 7.928 -4.652 1.00 0.00 O ATOM 603 CB CYS A 37 2.167 8.829 -2.254 1.00 0.00 C ATOM 604 SG CYS A 37 3.352 8.563 -0.905 1.00 0.00 S ATOM 0 H CYS A 37 2.101 6.428 -3.722 1.00 0.00 H new ATOM 0 HA CYS A 37 0.633 7.603 -1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.716 8.934 -3.190 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.645 9.770 -2.083 1.00 0.00 H new ATOM 609 N SER A 38 -1.058 8.476 -3.030 1.00 0.00 N ATOM 610 CA SER A 38 -2.152 8.783 -3.917 1.00 0.00 C ATOM 611 C SER A 38 -2.726 10.152 -3.554 1.00 0.00 C ATOM 612 O SER A 38 -2.635 10.589 -2.392 1.00 0.00 O ATOM 613 CB SER A 38 -3.223 7.670 -3.795 1.00 0.00 C ATOM 614 OG SER A 38 -4.272 7.800 -4.744 1.00 0.00 O ATOM 0 H SER A 38 -1.276 8.608 -2.042 1.00 0.00 H new ATOM 0 HA SER A 38 -1.810 8.822 -4.951 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.745 6.699 -3.921 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.645 7.689 -2.790 1.00 0.00 H new ATOM 0 HG SER A 38 -5.125 7.917 -4.275 1.00 0.00 H new ATOM 620 N SER A 39 -3.243 10.848 -4.546 1.00 0.00 N ATOM 621 CA SER A 39 -3.862 12.137 -4.351 1.00 0.00 C ATOM 622 C SER A 39 -5.130 11.990 -3.533 1.00 0.00 C ATOM 623 O SER A 39 -5.322 12.684 -2.538 1.00 0.00 O ATOM 624 CB SER A 39 -4.150 12.762 -5.707 1.00 0.00 C ATOM 625 OG SER A 39 -2.969 12.775 -6.494 1.00 0.00 O ATOM 0 H SER A 39 -3.244 10.530 -5.515 1.00 0.00 H new ATOM 0 HA SER A 39 -3.187 12.792 -3.800 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.931 12.199 -6.218 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.522 13.778 -5.577 1.00 0.00 H new ATOM 0 HG SER A 39 -3.162 13.178 -7.366 1.00 0.00 H new ATOM 631 N SER A 40 -5.967 11.087 -3.939 1.00 0.00 N ATOM 632 CA SER A 40 -7.179 10.800 -3.229 1.00 0.00 C ATOM 633 C SER A 40 -7.121 9.360 -2.747 1.00 0.00 C ATOM 634 O SER A 40 -6.383 8.546 -3.309 1.00 0.00 O ATOM 635 CB SER A 40 -8.392 11.041 -4.132 1.00 0.00 C ATOM 636 OG SER A 40 -8.432 12.399 -4.576 1.00 0.00 O ATOM 0 H SER A 40 -5.830 10.523 -4.778 1.00 0.00 H new ATOM 0 HA SER A 40 -7.281 11.461 -2.369 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.349 10.373 -4.993 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.307 10.804 -3.590 1.00 0.00 H new ATOM 0 HG SER A 40 -9.213 12.532 -5.153 1.00 0.00 H new ATOM 642 N CYS A 41 -7.838 9.050 -1.713 1.00 0.00 N ATOM 643 CA CYS A 41 -7.820 7.721 -1.163 1.00 0.00 C ATOM 644 C CYS A 41 -8.695 6.769 -1.965 1.00 0.00 C ATOM 645 O CYS A 41 -9.785 7.139 -2.432 1.00 0.00 O ATOM 646 CB CYS A 41 -8.271 7.741 0.297 1.00 0.00 C ATOM 647 SG CYS A 41 -8.430 6.085 1.053 1.00 0.00 S ATOM 0 H CYS A 41 -8.451 9.703 -1.225 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.793 7.359 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.559 8.327 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.232 8.252 0.362 1.00 0.00 H new ATOM 652 N SER A 42 -8.201 5.572 -2.164 1.00 0.00 N ATOM 653 CA SER A 42 -8.968 4.528 -2.754 1.00 0.00 C ATOM 654 C SER A 42 -9.700 3.851 -1.620 1.00 0.00 C ATOM 655 O SER A 42 -9.075 3.285 -0.701 1.00 0.00 O ATOM 656 CB SER A 42 -8.062 3.547 -3.480 1.00 0.00 C ATOM 657 OG SER A 42 -8.794 2.496 -4.095 1.00 0.00 O ATOM 0 H SER A 42 -7.249 5.303 -1.916 1.00 0.00 H new ATOM 0 HA SER A 42 -9.668 4.916 -3.494 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.487 4.079 -4.238 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.347 3.125 -2.774 1.00 0.00 H new ATOM 0 HG SER A 42 -8.174 1.889 -4.552 1.00 0.00 H new ATOM 663 N GLU A 43 -10.981 3.946 -1.648 1.00 0.00 N ATOM 664 CA GLU A 43 -11.791 3.468 -0.581 1.00 0.00 C ATOM 665 C GLU A 43 -12.227 2.043 -0.788 1.00 0.00 C ATOM 666 O GLU A 43 -13.183 1.750 -1.503 1.00 0.00 O ATOM 667 CB GLU A 43 -12.946 4.411 -0.311 1.00 0.00 C ATOM 668 CG GLU A 43 -12.464 5.783 0.115 1.00 0.00 C ATOM 669 CD GLU A 43 -13.574 6.718 0.437 1.00 0.00 C ATOM 670 OE1 GLU A 43 -14.017 6.751 1.606 1.00 0.00 O ATOM 671 OE2 GLU A 43 -14.014 7.460 -0.455 1.00 0.00 O ATOM 0 H GLU A 43 -11.504 4.362 -2.419 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.178 3.454 0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -13.558 4.503 -1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -13.583 3.992 0.467 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.819 5.680 0.988 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.856 6.211 -0.682 1.00 0.00 H new ATOM 678 N THR A 44 -11.469 1.172 -0.198 1.00 0.00 N ATOM 679 CA THR A 44 -11.694 -0.224 -0.226 1.00 0.00 C ATOM 680 C THR A 44 -10.934 -0.813 0.956 1.00 0.00 C ATOM 681 O THR A 44 -9.982 -0.191 1.428 1.00 0.00 O ATOM 682 CB THR A 44 -11.245 -0.853 -1.596 1.00 0.00 C ATOM 683 OG1 THR A 44 -11.392 -2.282 -1.587 1.00 0.00 O ATOM 684 CG2 THR A 44 -9.808 -0.487 -1.941 1.00 0.00 C ATOM 0 H THR A 44 -10.642 1.435 0.338 1.00 0.00 H new ATOM 0 HA THR A 44 -12.757 -0.450 -0.141 1.00 0.00 H new ATOM 0 HB THR A 44 -11.899 -0.436 -2.362 1.00 0.00 H new ATOM 0 HG1 THR A 44 -11.107 -2.646 -2.451 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.536 -0.941 -2.894 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.716 0.597 -2.015 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.142 -0.855 -1.161 1.00 0.00 H new ATOM 692 N GLU A 45 -11.351 -1.971 1.449 1.00 0.00 N ATOM 693 CA GLU A 45 -10.721 -2.589 2.620 1.00 0.00 C ATOM 694 C GLU A 45 -9.302 -3.032 2.236 1.00 0.00 C ATOM 695 O GLU A 45 -8.373 -2.971 3.037 1.00 0.00 O ATOM 696 CB GLU A 45 -11.606 -3.765 3.115 1.00 0.00 C ATOM 697 CG GLU A 45 -11.313 -4.319 4.524 1.00 0.00 C ATOM 698 CD GLU A 45 -10.015 -5.081 4.648 1.00 0.00 C ATOM 699 OE1 GLU A 45 -9.888 -6.159 4.035 1.00 0.00 O ATOM 700 OE2 GLU A 45 -9.102 -4.622 5.358 1.00 0.00 O ATOM 0 H GLU A 45 -12.126 -2.507 1.058 1.00 0.00 H new ATOM 0 HA GLU A 45 -10.636 -1.883 3.446 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.646 -3.440 3.089 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.510 -4.584 2.402 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.299 -3.489 5.230 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.132 -4.975 4.819 1.00 0.00 H new ATOM 707 N ASN A 46 -9.151 -3.381 0.976 1.00 0.00 N ATOM 708 CA ASN A 46 -7.867 -3.798 0.399 1.00 0.00 C ATOM 709 C ASN A 46 -6.815 -2.670 0.508 1.00 0.00 C ATOM 710 O ASN A 46 -5.631 -2.922 0.773 1.00 0.00 O ATOM 711 CB ASN A 46 -8.096 -4.196 -1.086 1.00 0.00 C ATOM 712 CG ASN A 46 -6.854 -4.685 -1.851 1.00 0.00 C ATOM 713 OD1 ASN A 46 -5.733 -4.278 -1.609 1.00 0.00 O ATOM 714 ND2 ASN A 46 -7.056 -5.579 -2.778 1.00 0.00 N ATOM 0 H ASN A 46 -9.920 -3.387 0.306 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.481 -4.653 0.954 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.851 -4.981 -1.119 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.508 -3.335 -1.613 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.269 -5.947 -3.312 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.001 -5.911 -2.969 1.00 0.00 H new ATOM 721 N ASN A 47 -7.249 -1.438 0.358 1.00 0.00 N ATOM 722 CA ASN A 47 -6.332 -0.336 0.328 1.00 0.00 C ATOM 723 C ASN A 47 -6.502 0.568 1.533 1.00 0.00 C ATOM 724 O ASN A 47 -7.550 1.198 1.726 1.00 0.00 O ATOM 725 CB ASN A 47 -6.489 0.452 -0.976 1.00 0.00 C ATOM 726 CG ASN A 47 -5.593 1.660 -1.034 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.456 1.585 -1.476 1.00 0.00 O ATOM 728 ND2 ASN A 47 -6.105 2.784 -0.629 1.00 0.00 N ATOM 0 H ASN A 47 -8.231 -1.181 0.256 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.321 -0.741 0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.267 -0.201 -1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.527 0.768 -1.082 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.554 3.641 -0.674 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.058 2.809 -0.266 1.00 0.00 H new ATOM 735 N LYS A 48 -5.494 0.617 2.342 1.00 0.00 N ATOM 736 CA LYS A 48 -5.476 1.478 3.498 1.00 0.00 C ATOM 737 C LYS A 48 -4.950 2.837 3.085 1.00 0.00 C ATOM 738 O LYS A 48 -4.172 2.945 2.130 1.00 0.00 O ATOM 739 CB LYS A 48 -4.569 0.913 4.583 1.00 0.00 C ATOM 740 CG LYS A 48 -4.973 -0.445 5.135 1.00 0.00 C ATOM 741 CD LYS A 48 -3.953 -0.940 6.155 1.00 0.00 C ATOM 742 CE LYS A 48 -3.856 -0.017 7.375 1.00 0.00 C ATOM 743 NZ LYS A 48 -2.749 -0.401 8.267 1.00 0.00 N ATOM 0 H LYS A 48 -4.648 0.059 2.225 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.489 1.555 3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.558 0.837 4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.532 1.624 5.408 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.956 -0.375 5.601 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.057 -1.164 4.320 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.227 -1.943 6.482 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.975 -1.015 5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.714 1.011 7.042 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.795 -0.046 7.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.717 0.247 9.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.897 -1.373 8.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.850 -0.349 7.747 1.00 0.00 H new ATOM 757 N CYS A 49 -5.347 3.847 3.789 1.00 0.00 N ATOM 758 CA CYS A 49 -4.908 5.190 3.521 1.00 0.00 C ATOM 759 C CYS A 49 -4.511 5.841 4.813 1.00 0.00 C ATOM 760 O CYS A 49 -5.181 5.674 5.830 1.00 0.00 O ATOM 761 CB CYS A 49 -6.004 6.015 2.846 1.00 0.00 C ATOM 762 SG CYS A 49 -6.528 5.413 1.202 1.00 0.00 S ATOM 0 H CYS A 49 -5.992 3.769 4.576 1.00 0.00 H new ATOM 0 HA CYS A 49 -4.058 5.145 2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.875 6.039 3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.653 7.042 2.745 1.00 0.00 H new ATOM 767 N CYS A 50 -3.420 6.519 4.795 1.00 0.00 N ATOM 768 CA CYS A 50 -2.942 7.225 5.941 1.00 0.00 C ATOM 769 C CYS A 50 -2.383 8.560 5.482 1.00 0.00 C ATOM 770 O CYS A 50 -2.016 8.704 4.314 1.00 0.00 O ATOM 771 CB CYS A 50 -1.913 6.373 6.669 1.00 0.00 C ATOM 772 SG CYS A 50 -0.592 5.751 5.596 1.00 0.00 S ATOM 0 H CYS A 50 -2.821 6.604 3.974 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.746 7.423 6.650 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.470 6.962 7.472 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.419 5.527 7.135 1.00 0.00 H new ATOM 777 N SER A 51 -2.342 9.534 6.351 1.00 0.00 N ATOM 778 CA SER A 51 -1.937 10.863 5.944 1.00 0.00 C ATOM 779 C SER A 51 -0.712 11.376 6.718 1.00 0.00 C ATOM 780 O SER A 51 -0.513 12.583 6.855 1.00 0.00 O ATOM 781 CB SER A 51 -3.134 11.792 6.125 1.00 0.00 C ATOM 782 OG SER A 51 -3.688 11.648 7.430 1.00 0.00 O ATOM 0 H SER A 51 -2.581 9.440 7.338 1.00 0.00 H new ATOM 0 HA SER A 51 -1.628 10.835 4.899 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.826 12.826 5.967 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.892 11.567 5.375 1.00 0.00 H new ATOM 0 HG SER A 51 -4.453 12.252 7.529 1.00 0.00 H new ATOM 788 N THR A 52 0.126 10.482 7.180 1.00 0.00 N ATOM 789 CA THR A 52 1.286 10.890 7.946 1.00 0.00 C ATOM 790 C THR A 52 2.561 10.378 7.259 1.00 0.00 C ATOM 791 O THR A 52 2.531 9.374 6.553 1.00 0.00 O ATOM 792 CB THR A 52 1.197 10.326 9.372 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.152 10.492 9.851 1.00 0.00 O ATOM 794 CG2 THR A 52 2.133 11.067 10.322 1.00 0.00 C ATOM 0 H THR A 52 0.032 9.476 7.043 1.00 0.00 H new ATOM 0 HA THR A 52 1.318 11.978 7.999 1.00 0.00 H new ATOM 0 HB THR A 52 1.484 9.275 9.343 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.223 10.134 10.761 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.046 10.644 11.323 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.161 10.965 9.973 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.862 12.122 10.350 1.00 0.00 H new ATOM 802 N ASP A 53 3.653 11.063 7.467 1.00 0.00 N ATOM 803 CA ASP A 53 4.922 10.696 6.854 1.00 0.00 C ATOM 804 C ASP A 53 5.356 9.341 7.340 1.00 0.00 C ATOM 805 O ASP A 53 5.342 9.073 8.556 1.00 0.00 O ATOM 806 CB ASP A 53 6.030 11.737 7.120 1.00 0.00 C ATOM 807 CG ASP A 53 5.852 13.044 6.363 1.00 0.00 C ATOM 808 OD1 ASP A 53 5.125 13.928 6.830 1.00 0.00 O ATOM 809 OD2 ASP A 53 6.466 13.216 5.297 1.00 0.00 O ATOM 0 H ASP A 53 3.699 11.890 8.062 1.00 0.00 H new ATOM 0 HA ASP A 53 4.763 10.666 5.776 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.063 11.951 8.188 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.993 11.303 6.851 1.00 0.00 H new ATOM 814 N ARG A 54 5.684 8.481 6.393 1.00 0.00 N ATOM 815 CA ARG A 54 6.137 7.114 6.638 1.00 0.00 C ATOM 816 C ARG A 54 5.060 6.259 7.301 1.00 0.00 C ATOM 817 O ARG A 54 5.372 5.294 7.973 1.00 0.00 O ATOM 818 CB ARG A 54 7.423 7.093 7.479 1.00 0.00 C ATOM 819 CG ARG A 54 8.624 7.762 6.834 1.00 0.00 C ATOM 820 CD ARG A 54 9.853 7.609 7.714 1.00 0.00 C ATOM 821 NE ARG A 54 9.652 8.193 9.046 1.00 0.00 N ATOM 822 CZ ARG A 54 10.374 7.900 10.136 1.00 0.00 C ATOM 823 NH1 ARG A 54 11.381 7.031 10.063 1.00 0.00 N ATOM 824 NH2 ARG A 54 10.100 8.497 11.293 1.00 0.00 N ATOM 0 H ARG A 54 5.643 8.716 5.401 1.00 0.00 H new ATOM 0 HA ARG A 54 6.351 6.680 5.662 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.223 7.581 8.433 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.678 6.056 7.699 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.812 7.320 5.856 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.415 8.819 6.671 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.097 6.552 7.815 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.705 8.089 7.233 1.00 0.00 H new ATOM 0 HE ARG A 54 8.902 8.877 9.150 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.606 6.585 9.174 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.927 6.812 10.896 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.341 9.176 11.349 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.649 8.275 12.124 1.00 0.00 H new ATOM 838 N CYS A 55 3.799 6.582 7.073 1.00 0.00 N ATOM 839 CA CYS A 55 2.710 5.825 7.689 1.00 0.00 C ATOM 840 C CYS A 55 2.498 4.467 7.018 1.00 0.00 C ATOM 841 O CYS A 55 1.978 3.528 7.635 1.00 0.00 O ATOM 842 CB CYS A 55 1.423 6.621 7.644 1.00 0.00 C ATOM 843 SG CYS A 55 0.898 7.041 5.951 1.00 0.00 S ATOM 0 H CYS A 55 3.500 7.352 6.475 1.00 0.00 H new ATOM 0 HA CYS A 55 2.994 5.644 8.726 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.633 6.050 8.131 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.551 7.540 8.216 1.00 0.00 H new ATOM 848 N ASN A 56 2.911 4.350 5.779 1.00 0.00 N ATOM 849 CA ASN A 56 2.717 3.125 5.033 1.00 0.00 C ATOM 850 C ASN A 56 3.891 2.176 5.263 1.00 0.00 C ATOM 851 O ASN A 56 4.783 2.002 4.441 1.00 0.00 O ATOM 852 CB ASN A 56 2.435 3.403 3.535 1.00 0.00 C ATOM 853 CG ASN A 56 3.595 4.044 2.790 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.461 4.701 3.386 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.585 3.928 1.490 1.00 0.00 N ATOM 0 H ASN A 56 3.386 5.090 5.262 1.00 0.00 H new ATOM 0 HA ASN A 56 1.824 2.624 5.406 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.178 2.464 3.045 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.564 4.053 3.456 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.305 4.386 0.932 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.857 3.379 1.033 1.00 0.00 H new ATOM 862 N LYS A 57 3.908 1.644 6.431 1.00 0.00 N ATOM 863 CA LYS A 57 4.938 0.757 6.868 1.00 0.00 C ATOM 864 C LYS A 57 4.311 -0.488 7.436 1.00 0.00 C ATOM 865 O LYS A 57 4.627 -1.593 6.970 1.00 0.00 O ATOM 866 CB LYS A 57 5.851 1.467 7.877 1.00 0.00 C ATOM 867 CG LYS A 57 5.116 2.110 9.041 1.00 0.00 C ATOM 868 CD LYS A 57 6.061 2.861 9.941 1.00 0.00 C ATOM 869 CE LYS A 57 5.298 3.658 10.978 1.00 0.00 C ATOM 870 NZ LYS A 57 6.200 4.430 11.844 1.00 0.00 N ATOM 871 OXT LYS A 57 3.391 -0.362 8.273 1.00 0.00 O ATOM 0 H LYS A 57 3.188 1.815 7.133 1.00 0.00 H new ATOM 0 HA LYS A 57 5.565 0.461 6.027 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.569 0.747 8.269 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.422 2.234 7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.355 2.791 8.661 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.598 1.342 9.615 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.732 2.160 10.437 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.682 3.531 9.346 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.605 4.335 10.479 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.699 2.982 11.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.641 4.962 12.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.845 3.782 12.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.754 5.093 11.265 1.00 0.00 H new