USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 18 ASN : amide:sc= 1.49 K(o=1.5,f=-0.012) USER MOD Set 2.1: A 12 SER OG : rot 134:sc= 0.0762 USER MOD Set 2.2: A 15 GLN : amide:sc= -1.48 K(o=-1.4,f=1.1!) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.0872 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -1.93 K(o=-1.9,f=-4) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.662 USER MOD Single : A 9 SER OG : rot -84:sc= 0.648 USER MOD Single : A 19 TYR OH : rot 172:sc= 1.24 USER MOD Single : A 21 ASN : amide:sc= -1.83! K(o=-1.8!,f=-0.33) USER MOD Single : B 1 PHE N :NH3+ -140:sc= 0.302 (180deg=0.0315) USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : B 4 GLN : amide:sc= -0.629 K(o=-0.63,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.17 K(o=-0.17,f=-3.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0314 X(o=-0.031,f=-0.45) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.924 -12.526 -2.655 1.00 0.00 N ATOM 2 CA GLY A 1 -2.364 -11.253 -2.002 1.00 0.00 C ATOM 3 C GLY A 1 -1.575 -10.039 -2.510 1.00 0.00 C ATOM 4 O GLY A 1 -0.752 -10.165 -3.398 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.731 -12.962 -3.144 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.172 -12.321 -3.343 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.563 -13.180 -1.932 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.426 -11.098 -2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.241 -11.339 -0.922 1.00 0.00 H new ATOM 10 N ILE A 2 -1.848 -8.897 -1.924 1.00 0.00 N ATOM 11 CA ILE A 2 -1.164 -7.636 -2.308 1.00 0.00 C ATOM 12 C ILE A 2 -0.212 -7.315 -1.160 1.00 0.00 C ATOM 13 O ILE A 2 -0.131 -6.211 -0.661 1.00 0.00 O ATOM 14 CB ILE A 2 -2.245 -6.537 -2.494 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.345 -6.587 -1.368 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.833 -6.588 -3.901 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.505 -7.568 -1.681 1.00 0.00 C ATOM 0 H ILE A 2 -2.535 -8.792 -1.177 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.606 -7.708 -3.242 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.759 -5.568 -2.384 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.878 -6.877 -0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.754 -5.587 -1.226 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.588 -5.809 -4.008 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.041 -6.429 -4.632 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.291 -7.563 -4.069 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.226 -7.552 -0.864 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.998 -7.266 -2.605 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.108 -8.577 -1.794 1.00 0.00 H new ATOM 29 N VAL A 3 0.480 -8.350 -0.780 1.00 0.00 N ATOM 30 CA VAL A 3 1.472 -8.274 0.319 1.00 0.00 C ATOM 31 C VAL A 3 2.853 -8.452 -0.332 1.00 0.00 C ATOM 32 O VAL A 3 3.806 -7.793 0.023 1.00 0.00 O ATOM 33 CB VAL A 3 1.037 -9.383 1.335 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.997 -10.794 0.727 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.874 -9.352 2.621 1.00 0.00 C ATOM 0 H VAL A 3 0.394 -9.275 -1.202 1.00 0.00 H new ATOM 0 HA VAL A 3 1.524 -7.336 0.872 1.00 0.00 H new ATOM 0 HB VAL A 3 0.009 -9.139 1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.688 -11.510 1.489 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.287 -10.814 -0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.988 -11.060 0.360 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.535 -10.139 3.295 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.924 -9.511 2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.758 -8.383 3.107 1.00 0.00 H new ATOM 45 N GLU A 4 2.935 -9.328 -1.303 1.00 0.00 N ATOM 46 CA GLU A 4 4.232 -9.594 -2.014 1.00 0.00 C ATOM 47 C GLU A 4 4.591 -8.501 -3.040 1.00 0.00 C ATOM 48 O GLU A 4 5.312 -8.732 -3.993 1.00 0.00 O ATOM 49 CB GLU A 4 4.090 -10.975 -2.712 1.00 0.00 C ATOM 50 CG GLU A 4 3.007 -10.836 -3.837 1.00 0.00 C ATOM 51 CD GLU A 4 2.482 -12.207 -4.286 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.283 -12.962 -4.813 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.296 -12.411 -4.069 1.00 0.00 O ATOM 0 H GLU A 4 2.147 -9.881 -1.641 1.00 0.00 H new ATOM 0 HA GLU A 4 5.046 -9.591 -1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.044 -11.288 -3.137 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.796 -11.738 -1.992 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.178 -10.230 -3.472 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.434 -10.311 -4.692 1.00 0.00 H new ATOM 60 N GLN A 5 4.055 -7.345 -2.774 1.00 0.00 N ATOM 61 CA GLN A 5 4.254 -6.134 -3.610 1.00 0.00 C ATOM 62 C GLN A 5 5.143 -5.201 -2.791 1.00 0.00 C ATOM 63 O GLN A 5 6.203 -4.774 -3.204 1.00 0.00 O ATOM 64 CB GLN A 5 2.825 -5.560 -3.874 1.00 0.00 C ATOM 65 CG GLN A 5 2.810 -4.139 -4.520 1.00 0.00 C ATOM 66 CD GLN A 5 3.128 -4.144 -6.023 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.002 -3.135 -6.685 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.538 -5.233 -6.611 1.00 0.00 N ATOM 0 H GLN A 5 3.454 -7.186 -1.965 1.00 0.00 H new ATOM 0 HA GLN A 5 4.737 -6.303 -4.573 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.285 -6.248 -4.525 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.282 -5.522 -2.930 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.829 -3.689 -4.366 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.534 -3.507 -4.006 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.651 -6.092 -6.073 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.746 -5.226 -7.609 1.00 0.00 H new ATOM 77 N CYS A 6 4.613 -4.948 -1.625 1.00 0.00 N ATOM 78 CA CYS A 6 5.223 -4.068 -0.593 1.00 0.00 C ATOM 79 C CYS A 6 5.797 -4.734 0.658 1.00 0.00 C ATOM 80 O CYS A 6 6.232 -4.018 1.532 1.00 0.00 O ATOM 81 CB CYS A 6 4.141 -3.052 -0.199 1.00 0.00 C ATOM 82 SG CYS A 6 3.529 -1.959 -1.505 1.00 0.00 S ATOM 0 H CYS A 6 3.721 -5.346 -1.332 1.00 0.00 H new ATOM 0 HA CYS A 6 6.110 -3.629 -1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.292 -3.601 0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.535 -2.431 0.606 1.00 0.00 H new ATOM 87 N CYS A 7 5.808 -6.035 0.758 1.00 0.00 N ATOM 88 CA CYS A 7 6.364 -6.717 1.965 1.00 0.00 C ATOM 89 C CYS A 7 7.487 -7.588 1.415 1.00 0.00 C ATOM 90 O CYS A 7 8.407 -7.942 2.126 1.00 0.00 O ATOM 91 CB CYS A 7 5.225 -7.520 2.641 1.00 0.00 C ATOM 92 SG CYS A 7 5.631 -8.669 3.976 1.00 0.00 S ATOM 0 H CYS A 7 5.449 -6.667 0.042 1.00 0.00 H new ATOM 0 HA CYS A 7 6.754 -6.051 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.505 -6.802 3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.716 -8.088 1.862 1.00 0.00 H new ATOM 97 N THR A 8 7.357 -7.904 0.148 1.00 0.00 N ATOM 98 CA THR A 8 8.365 -8.729 -0.559 1.00 0.00 C ATOM 99 C THR A 8 9.095 -7.700 -1.418 1.00 0.00 C ATOM 100 O THR A 8 9.095 -7.771 -2.633 1.00 0.00 O ATOM 101 CB THR A 8 7.692 -9.773 -1.456 1.00 0.00 C ATOM 102 OG1 THR A 8 6.967 -10.596 -0.554 1.00 0.00 O ATOM 103 CG2 THR A 8 8.758 -10.712 -2.073 1.00 0.00 C ATOM 0 H THR A 8 6.571 -7.612 -0.433 1.00 0.00 H new ATOM 0 HA THR A 8 9.013 -9.284 0.119 1.00 0.00 H new ATOM 0 HB THR A 8 7.105 -9.293 -2.239 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.500 -11.298 -1.054 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.269 -11.450 -2.709 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.457 -10.126 -2.669 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.299 -11.222 -1.276 1.00 0.00 H new ATOM 111 N SER A 9 9.680 -6.783 -0.681 1.00 0.00 N ATOM 112 CA SER A 9 10.488 -5.610 -1.171 1.00 0.00 C ATOM 113 C SER A 9 9.874 -4.332 -0.563 1.00 0.00 C ATOM 114 O SER A 9 9.045 -4.394 0.326 1.00 0.00 O ATOM 115 CB SER A 9 10.472 -5.461 -2.740 1.00 0.00 C ATOM 116 OG SER A 9 9.126 -5.171 -3.093 1.00 0.00 O ATOM 0 H SER A 9 9.622 -6.806 0.337 1.00 0.00 H new ATOM 0 HA SER A 9 11.523 -5.768 -0.868 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.141 -4.663 -3.063 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.813 -6.377 -3.222 1.00 0.00 H new ATOM 0 HG SER A 9 8.618 -6.006 -3.158 1.00 0.00 H new ATOM 122 N ILE A 10 10.298 -3.207 -1.071 1.00 0.00 N ATOM 123 CA ILE A 10 9.795 -1.895 -0.571 1.00 0.00 C ATOM 124 C ILE A 10 8.477 -1.504 -1.263 1.00 0.00 C ATOM 125 O ILE A 10 7.472 -1.346 -0.600 1.00 0.00 O ATOM 126 CB ILE A 10 10.929 -0.858 -0.835 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.309 -1.333 -0.248 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.540 0.513 -0.281 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.239 -1.659 1.256 1.00 0.00 C ATOM 0 H ILE A 10 10.983 -3.140 -1.824 1.00 0.00 H new ATOM 0 HA ILE A 10 9.563 -1.939 0.493 1.00 0.00 H new ATOM 0 HB ILE A 10 11.054 -0.774 -1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.645 -2.216 -0.791 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.055 -0.555 -0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.343 1.225 -0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.627 0.856 -0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.373 0.437 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.220 -1.981 1.605 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.932 -0.770 1.807 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.515 -2.457 1.422 1.00 0.00 H new ATOM 141 N CYS A 11 8.570 -1.367 -2.563 1.00 0.00 N ATOM 142 CA CYS A 11 7.455 -0.993 -3.517 1.00 0.00 C ATOM 143 C CYS A 11 7.414 0.555 -3.602 1.00 0.00 C ATOM 144 O CYS A 11 8.166 1.216 -2.911 1.00 0.00 O ATOM 145 CB CYS A 11 6.082 -1.591 -2.999 1.00 0.00 C ATOM 146 SG CYS A 11 5.068 -0.689 -1.807 1.00 0.00 S ATOM 0 H CYS A 11 9.455 -1.512 -3.049 1.00 0.00 H new ATOM 0 HA CYS A 11 7.628 -1.405 -4.511 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.460 -1.771 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.302 -2.564 -2.560 1.00 0.00 H new ATOM 151 N SER A 12 6.558 1.097 -4.436 1.00 0.00 N ATOM 152 CA SER A 12 6.440 2.593 -4.604 1.00 0.00 C ATOM 153 C SER A 12 5.048 3.141 -4.201 1.00 0.00 C ATOM 154 O SER A 12 4.229 2.425 -3.659 1.00 0.00 O ATOM 155 CB SER A 12 6.742 2.920 -6.089 1.00 0.00 C ATOM 156 OG SER A 12 5.549 2.628 -6.801 1.00 0.00 O ATOM 0 H SER A 12 5.920 0.559 -5.022 1.00 0.00 H new ATOM 0 HA SER A 12 7.152 3.078 -3.936 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.023 3.966 -6.209 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.575 2.322 -6.459 1.00 0.00 H new ATOM 0 HG SER A 12 5.347 3.363 -7.417 1.00 0.00 H new ATOM 162 N LEU A 13 4.829 4.405 -4.495 1.00 0.00 N ATOM 163 CA LEU A 13 3.521 5.080 -4.166 1.00 0.00 C ATOM 164 C LEU A 13 2.518 4.889 -5.318 1.00 0.00 C ATOM 165 O LEU A 13 1.450 5.471 -5.313 1.00 0.00 O ATOM 166 CB LEU A 13 3.747 6.584 -3.958 1.00 0.00 C ATOM 167 CG LEU A 13 4.834 6.823 -2.890 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.166 8.323 -2.871 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.328 6.440 -1.477 1.00 0.00 C ATOM 0 H LEU A 13 5.510 5.008 -4.956 1.00 0.00 H new ATOM 0 HA LEU A 13 3.123 4.633 -3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.045 7.047 -4.899 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.815 7.059 -3.650 1.00 0.00 H new ATOM 0 HG LEU A 13 5.702 6.212 -3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.934 8.516 -2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.531 8.627 -3.852 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.269 8.891 -2.626 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.117 6.620 -0.747 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.457 7.045 -1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.054 5.385 -1.462 1.00 0.00 H new ATOM 181 N TYR A 14 2.926 4.073 -6.258 1.00 0.00 N ATOM 182 CA TYR A 14 2.120 3.720 -7.478 1.00 0.00 C ATOM 183 C TYR A 14 1.713 2.282 -7.194 1.00 0.00 C ATOM 184 O TYR A 14 0.577 1.867 -7.299 1.00 0.00 O ATOM 185 CB TYR A 14 2.965 3.730 -8.753 1.00 0.00 C ATOM 186 CG TYR A 14 2.040 3.351 -9.928 1.00 0.00 C ATOM 187 CD1 TYR A 14 0.802 3.960 -10.072 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.424 2.390 -10.847 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.032 3.615 -11.111 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.586 2.049 -11.883 1.00 0.00 C ATOM 191 CZ TYR A 14 0.354 2.660 -12.022 1.00 0.00 C ATOM 192 OH TYR A 14 -0.503 2.325 -13.047 1.00 0.00 O ATOM 0 H TYR A 14 3.835 3.611 -6.229 1.00 0.00 H new ATOM 0 HA TYR A 14 1.302 4.422 -7.642 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.404 4.715 -8.914 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.790 3.022 -8.671 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.490 4.712 -9.362 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.385 1.906 -10.750 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.994 4.096 -11.211 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.893 1.297 -12.594 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.089 1.637 -13.608 1.00 0.00 H new ATOM 202 N GLN A 15 2.733 1.555 -6.849 1.00 0.00 N ATOM 203 CA GLN A 15 2.604 0.114 -6.497 1.00 0.00 C ATOM 204 C GLN A 15 1.607 0.045 -5.327 1.00 0.00 C ATOM 205 O GLN A 15 0.882 -0.916 -5.179 1.00 0.00 O ATOM 206 CB GLN A 15 4.009 -0.356 -6.122 1.00 0.00 C ATOM 207 CG GLN A 15 4.872 -0.755 -7.355 1.00 0.00 C ATOM 208 CD GLN A 15 4.590 0.096 -8.605 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.594 -0.072 -9.279 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.444 1.017 -8.952 1.00 0.00 N ATOM 0 H GLN A 15 3.687 1.912 -6.794 1.00 0.00 H new ATOM 0 HA GLN A 15 2.232 -0.526 -7.297 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.516 0.438 -5.573 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.932 -1.210 -5.449 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.927 -0.665 -7.094 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.691 -1.804 -7.591 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.285 1.169 -8.395 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.272 1.586 -9.781 1.00 0.00 H new ATOM 219 N LEU A 16 1.622 1.100 -4.545 1.00 0.00 N ATOM 220 CA LEU A 16 0.719 1.223 -3.355 1.00 0.00 C ATOM 221 C LEU A 16 -0.440 2.214 -3.652 1.00 0.00 C ATOM 222 O LEU A 16 -1.057 2.767 -2.766 1.00 0.00 O ATOM 223 CB LEU A 16 1.589 1.708 -2.192 1.00 0.00 C ATOM 224 CG LEU A 16 0.903 1.562 -0.806 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.484 0.096 -0.527 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.930 1.951 0.257 1.00 0.00 C ATOM 0 H LEU A 16 2.238 1.900 -4.686 1.00 0.00 H new ATOM 0 HA LEU A 16 0.254 0.268 -3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.523 1.146 -2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.847 2.755 -2.353 1.00 0.00 H new ATOM 0 HG LEU A 16 0.014 2.192 -0.788 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.008 0.034 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.217 -0.234 -1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.366 -0.544 -0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.482 1.860 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.794 1.290 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.248 2.981 0.096 1.00 0.00 H new ATOM 238 N GLU A 17 -0.688 2.388 -4.920 1.00 0.00 N ATOM 239 CA GLU A 17 -1.763 3.293 -5.446 1.00 0.00 C ATOM 240 C GLU A 17 -2.872 2.367 -5.929 1.00 0.00 C ATOM 241 O GLU A 17 -4.044 2.577 -5.682 1.00 0.00 O ATOM 242 CB GLU A 17 -1.204 4.105 -6.614 1.00 0.00 C ATOM 243 CG GLU A 17 -2.126 5.246 -7.055 1.00 0.00 C ATOM 244 CD GLU A 17 -1.494 5.999 -8.242 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.473 6.630 -8.013 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.066 5.900 -9.315 1.00 0.00 O ATOM 0 H GLU A 17 -0.162 1.915 -5.655 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.128 3.993 -4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.236 4.518 -6.330 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.031 3.440 -7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.100 4.849 -7.341 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.293 5.932 -6.225 1.00 0.00 H new ATOM 253 N ASN A 18 -2.410 1.355 -6.611 1.00 0.00 N ATOM 254 CA ASN A 18 -3.314 0.322 -7.181 1.00 0.00 C ATOM 255 C ASN A 18 -3.724 -0.788 -6.198 1.00 0.00 C ATOM 256 O ASN A 18 -3.576 -1.968 -6.462 1.00 0.00 O ATOM 257 CB ASN A 18 -2.623 -0.310 -8.405 1.00 0.00 C ATOM 258 CG ASN A 18 -2.397 0.725 -9.511 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.305 1.394 -9.962 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.195 0.883 -9.980 1.00 0.00 N ATOM 0 H ASN A 18 -1.420 1.200 -6.800 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.239 0.833 -7.448 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.667 -0.739 -8.105 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.233 -1.128 -8.788 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.022 1.564 -10.720 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.425 0.326 -9.608 1.00 0.00 H new ATOM 267 N TYR A 19 -4.234 -0.351 -5.074 1.00 0.00 N ATOM 268 CA TYR A 19 -4.709 -1.296 -4.015 1.00 0.00 C ATOM 269 C TYR A 19 -6.234 -1.047 -4.056 1.00 0.00 C ATOM 270 O TYR A 19 -6.981 -2.006 -4.065 1.00 0.00 O ATOM 271 CB TYR A 19 -4.087 -0.946 -2.624 1.00 0.00 C ATOM 272 CG TYR A 19 -2.795 -1.794 -2.372 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.597 -1.485 -2.988 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.816 -2.888 -1.511 1.00 0.00 C ATOM 275 CE1 TYR A 19 -0.458 -2.240 -2.745 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.677 -3.641 -1.272 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.484 -3.314 -1.891 1.00 0.00 C ATOM 278 OH TYR A 19 0.679 -4.025 -1.664 1.00 0.00 O ATOM 0 H TYR A 19 -4.343 0.636 -4.841 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.431 -2.338 -4.175 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.846 0.116 -2.584 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.814 -1.138 -1.835 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.547 -0.646 -3.666 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.739 -3.156 -1.019 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.467 -1.977 -3.237 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.721 -4.486 -0.600 1.00 0.00 H new ATOM 0 HH TYR A 19 0.531 -4.672 -0.943 1.00 0.00 H new ATOM 288 N CYS A 20 -6.671 0.202 -4.080 1.00 0.00 N ATOM 289 CA CYS A 20 -8.150 0.504 -4.142 1.00 0.00 C ATOM 290 C CYS A 20 -8.552 0.795 -5.621 1.00 0.00 C ATOM 291 O CYS A 20 -7.913 0.261 -6.508 1.00 0.00 O ATOM 292 CB CYS A 20 -8.477 1.734 -3.291 1.00 0.00 C ATOM 293 SG CYS A 20 -7.748 3.332 -3.723 1.00 0.00 S ATOM 0 H CYS A 20 -6.067 1.024 -4.059 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.702 -0.355 -3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.560 1.857 -3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.186 1.509 -2.265 1.00 0.00 H new ATOM 298 N ASN A 21 -9.569 1.615 -5.837 1.00 0.00 N ATOM 299 CA ASN A 21 -10.101 2.003 -7.200 1.00 0.00 C ATOM 300 C ASN A 21 -9.501 1.249 -8.394 1.00 0.00 C ATOM 301 O ASN A 21 -9.763 0.081 -8.614 1.00 0.00 O ATOM 302 CB ASN A 21 -9.876 3.531 -7.390 1.00 0.00 C ATOM 303 CG ASN A 21 -10.693 4.121 -8.562 1.00 0.00 C ATOM 304 OD1 ASN A 21 -10.794 5.324 -8.694 1.00 0.00 O ATOM 305 ND2 ASN A 21 -11.287 3.347 -9.432 1.00 0.00 N ATOM 0 H ASN A 21 -10.081 2.057 -5.074 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.155 1.725 -7.200 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.145 4.049 -6.470 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.816 3.718 -7.563 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.820 3.757 -10.199 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.218 2.333 -9.344 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 4.942 5.038 3.422 1.00 0.00 N ATOM 314 CA PHE B 1 6.263 4.606 3.975 1.00 0.00 C ATOM 315 C PHE B 1 7.364 5.624 3.661 1.00 0.00 C ATOM 316 O PHE B 1 7.106 6.693 3.139 1.00 0.00 O ATOM 317 CB PHE B 1 6.663 3.207 3.391 1.00 0.00 C ATOM 318 CG PHE B 1 6.630 3.139 1.845 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.383 3.972 1.029 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.815 2.201 1.248 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.315 3.860 -0.347 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.743 2.087 -0.117 1.00 0.00 C ATOM 323 CZ PHE B 1 6.491 2.913 -0.921 1.00 0.00 C ATOM 0 H1 PHE B 1 4.191 4.819 4.107 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.959 6.062 3.243 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.757 4.534 2.532 1.00 0.00 H new ATOM 0 HA PHE B 1 6.159 4.536 5.058 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.666 2.954 3.734 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.989 2.451 3.792 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.028 4.715 1.474 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.222 1.544 1.867 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.906 4.513 -0.972 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.096 1.345 -0.562 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.435 2.822 -1.996 1.00 0.00 H new ATOM 335 N VAL B 2 8.565 5.232 4.010 1.00 0.00 N ATOM 336 CA VAL B 2 9.789 6.069 3.795 1.00 0.00 C ATOM 337 C VAL B 2 10.773 5.347 2.851 1.00 0.00 C ATOM 338 O VAL B 2 11.831 5.840 2.520 1.00 0.00 O ATOM 339 CB VAL B 2 10.454 6.326 5.187 1.00 0.00 C ATOM 340 CG1 VAL B 2 11.496 7.455 5.120 1.00 0.00 C ATOM 341 CG2 VAL B 2 9.407 6.634 6.287 1.00 0.00 C ATOM 0 H VAL B 2 8.754 4.332 4.452 1.00 0.00 H new ATOM 0 HA VAL B 2 9.518 7.017 3.331 1.00 0.00 H new ATOM 0 HB VAL B 2 10.964 5.401 5.456 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.936 7.603 6.106 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.279 7.186 4.411 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.013 8.377 4.795 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.916 6.805 7.236 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.842 7.525 6.012 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.726 5.789 6.388 1.00 0.00 H new ATOM 351 N ASN B 3 10.296 4.196 2.482 1.00 0.00 N ATOM 352 CA ASN B 3 10.881 3.138 1.584 1.00 0.00 C ATOM 353 C ASN B 3 11.292 1.985 2.508 1.00 0.00 C ATOM 354 O ASN B 3 12.450 1.694 2.728 1.00 0.00 O ATOM 355 CB ASN B 3 12.126 3.655 0.778 1.00 0.00 C ATOM 356 CG ASN B 3 11.589 4.447 -0.427 1.00 0.00 C ATOM 357 OD1 ASN B 3 10.913 5.450 -0.304 1.00 0.00 O ATOM 358 ND2 ASN B 3 11.876 4.011 -1.624 1.00 0.00 N ATOM 0 H ASN B 3 9.380 3.902 2.821 1.00 0.00 H new ATOM 0 HA ASN B 3 10.148 2.833 0.837 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.755 4.287 1.405 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.743 2.820 0.446 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.534 4.511 -2.445 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.442 3.170 -1.738 1.00 0.00 H new ATOM 365 N GLN B 4 10.250 1.374 3.015 1.00 0.00 N ATOM 366 CA GLN B 4 10.318 0.220 3.953 1.00 0.00 C ATOM 367 C GLN B 4 9.387 -0.906 3.464 1.00 0.00 C ATOM 368 O GLN B 4 8.650 -0.739 2.511 1.00 0.00 O ATOM 369 CB GLN B 4 9.915 0.818 5.332 1.00 0.00 C ATOM 370 CG GLN B 4 9.683 -0.231 6.446 1.00 0.00 C ATOM 371 CD GLN B 4 9.420 0.465 7.800 1.00 0.00 C ATOM 372 OE1 GLN B 4 9.509 -0.154 8.843 1.00 0.00 O ATOM 373 NE2 GLN B 4 9.091 1.730 7.848 1.00 0.00 N ATOM 0 H GLN B 4 9.294 1.653 2.797 1.00 0.00 H new ATOM 0 HA GLN B 4 11.302 -0.244 4.019 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.695 1.507 5.656 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.004 1.404 5.207 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.835 -0.865 6.186 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.554 -0.881 6.528 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.010 2.269 6.986 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.915 2.177 8.748 1.00 0.00 H new ATOM 382 N HIS B 5 9.462 -2.015 4.153 1.00 0.00 N ATOM 383 CA HIS B 5 8.623 -3.210 3.820 1.00 0.00 C ATOM 384 C HIS B 5 7.397 -3.082 4.764 1.00 0.00 C ATOM 385 O HIS B 5 7.560 -2.891 5.954 1.00 0.00 O ATOM 386 CB HIS B 5 9.364 -4.540 4.152 1.00 0.00 C ATOM 387 CG HIS B 5 10.747 -4.711 3.486 1.00 0.00 C ATOM 388 ND1 HIS B 5 10.975 -5.057 2.260 1.00 0.00 N ATOM 389 CD2 HIS B 5 12.012 -4.551 4.028 1.00 0.00 C ATOM 390 CE1 HIS B 5 12.254 -5.110 2.049 1.00 0.00 C ATOM 391 NE2 HIS B 5 12.937 -4.802 3.121 1.00 0.00 N ATOM 0 H HIS B 5 10.083 -2.147 4.951 1.00 0.00 H new ATOM 0 HA HIS B 5 8.373 -3.237 2.759 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.489 -4.607 5.233 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.730 -5.374 3.853 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.257 -5.258 1.564 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.213 -4.262 5.049 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.701 -5.376 1.102 1.00 0.00 H new ATOM 399 N LEU B 6 6.213 -3.197 4.221 1.00 0.00 N ATOM 400 CA LEU B 6 4.961 -3.086 5.037 1.00 0.00 C ATOM 401 C LEU B 6 4.511 -4.434 5.593 1.00 0.00 C ATOM 402 O LEU B 6 4.934 -4.865 6.646 1.00 0.00 O ATOM 403 CB LEU B 6 3.833 -2.391 4.124 1.00 0.00 C ATOM 404 CG LEU B 6 4.137 -0.869 3.879 1.00 0.00 C ATOM 405 CD1 LEU B 6 3.291 -0.311 2.714 1.00 0.00 C ATOM 406 CD2 LEU B 6 3.704 -0.042 5.120 1.00 0.00 C ATOM 0 H LEU B 6 6.056 -3.366 3.228 1.00 0.00 H new ATOM 0 HA LEU B 6 5.150 -2.469 5.915 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.771 -2.908 3.166 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.861 -2.495 4.606 1.00 0.00 H new ATOM 0 HG LEU B 6 5.204 -0.791 3.669 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.523 0.744 2.568 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.520 -0.862 1.802 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.232 -0.420 2.948 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.916 1.013 4.946 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.635 -0.174 5.290 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.256 -0.384 5.996 1.00 0.00 H new ATOM 418 N CYS B 7 3.658 -5.008 4.822 1.00 0.00 N ATOM 419 CA CYS B 7 2.982 -6.342 5.025 1.00 0.00 C ATOM 420 C CYS B 7 1.621 -6.055 5.660 1.00 0.00 C ATOM 421 O CYS B 7 1.474 -5.041 6.300 1.00 0.00 O ATOM 422 CB CYS B 7 3.816 -7.276 5.968 1.00 0.00 C ATOM 423 SG CYS B 7 5.580 -7.475 5.602 1.00 0.00 S ATOM 0 H CYS B 7 3.358 -4.565 3.954 1.00 0.00 H new ATOM 0 HA CYS B 7 2.885 -6.857 4.069 1.00 0.00 H new ATOM 0 HB2 CYS B 7 3.724 -6.895 6.985 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.356 -8.264 5.955 1.00 0.00 H new ATOM 428 N GLY B 8 0.672 -6.931 5.481 1.00 0.00 N ATOM 429 CA GLY B 8 -0.714 -6.786 6.040 1.00 0.00 C ATOM 430 C GLY B 8 -1.074 -5.595 6.964 1.00 0.00 C ATOM 431 O GLY B 8 -1.566 -4.586 6.498 1.00 0.00 O ATOM 0 H GLY B 8 0.804 -7.787 4.943 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.400 -6.754 5.193 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.934 -7.699 6.593 1.00 0.00 H new ATOM 435 N SER B 9 -0.806 -5.737 8.241 1.00 0.00 N ATOM 436 CA SER B 9 -1.133 -4.649 9.233 1.00 0.00 C ATOM 437 C SER B 9 -0.363 -3.329 9.150 1.00 0.00 C ATOM 438 O SER B 9 -0.664 -2.409 9.887 1.00 0.00 O ATOM 439 CB SER B 9 -0.962 -5.238 10.659 1.00 0.00 C ATOM 440 OG SER B 9 -1.719 -6.444 10.647 1.00 0.00 O ATOM 0 H SER B 9 -0.371 -6.566 8.647 1.00 0.00 H new ATOM 0 HA SER B 9 -2.152 -4.356 8.979 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.087 -5.431 10.884 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.329 -4.548 11.419 1.00 0.00 H new ATOM 0 HG SER B 9 -1.657 -6.878 11.523 1.00 0.00 H new ATOM 446 N HIS B 10 0.591 -3.252 8.270 1.00 0.00 N ATOM 447 CA HIS B 10 1.383 -1.997 8.113 1.00 0.00 C ATOM 448 C HIS B 10 0.835 -1.422 6.839 1.00 0.00 C ATOM 449 O HIS B 10 0.658 -0.233 6.713 1.00 0.00 O ATOM 450 CB HIS B 10 2.817 -2.169 7.813 1.00 0.00 C ATOM 451 CG HIS B 10 3.521 -2.949 8.917 1.00 0.00 C ATOM 452 ND1 HIS B 10 3.352 -4.213 9.129 1.00 0.00 N ATOM 453 CD2 HIS B 10 4.430 -2.555 9.881 1.00 0.00 C ATOM 454 CE1 HIS B 10 4.084 -4.586 10.132 1.00 0.00 C ATOM 455 NE2 HIS B 10 4.769 -3.586 10.630 1.00 0.00 N ATOM 0 H HIS B 10 0.861 -4.011 7.645 1.00 0.00 H new ATOM 0 HA HIS B 10 1.308 -1.433 9.043 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.932 -2.692 6.864 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.287 -1.192 7.698 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.807 -1.550 10.003 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.124 -5.597 10.511 1.00 0.00 H new ATOM 0 HE2 HIS B 10 5.417 -3.602 11.418 1.00 0.00 H new ATOM 463 N LEU B 11 0.609 -2.314 5.912 1.00 0.00 N ATOM 464 CA LEU B 11 0.052 -1.921 4.599 1.00 0.00 C ATOM 465 C LEU B 11 -1.152 -1.072 4.881 1.00 0.00 C ATOM 466 O LEU B 11 -1.226 0.030 4.405 1.00 0.00 O ATOM 467 CB LEU B 11 -0.409 -3.127 3.819 1.00 0.00 C ATOM 468 CG LEU B 11 0.616 -3.481 2.797 1.00 0.00 C ATOM 469 CD1 LEU B 11 0.171 -4.800 2.172 1.00 0.00 C ATOM 470 CD2 LEU B 11 0.653 -2.405 1.676 1.00 0.00 C ATOM 0 H LEU B 11 0.792 -3.312 6.017 1.00 0.00 H new ATOM 0 HA LEU B 11 0.814 -1.401 4.018 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.572 -3.968 4.493 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.363 -2.917 3.335 1.00 0.00 H new ATOM 0 HG LEU B 11 1.602 -3.549 3.256 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.892 -5.104 1.413 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.112 -5.567 2.944 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.809 -4.672 1.711 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.406 -2.676 0.936 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.324 -2.347 1.195 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.902 -1.436 2.109 1.00 0.00 H new ATOM 482 N VAL B 12 -2.033 -1.645 5.655 1.00 0.00 N ATOM 483 CA VAL B 12 -3.304 -0.983 6.060 1.00 0.00 C ATOM 484 C VAL B 12 -3.113 0.404 6.704 1.00 0.00 C ATOM 485 O VAL B 12 -4.098 1.079 6.918 1.00 0.00 O ATOM 486 CB VAL B 12 -4.081 -1.882 7.062 1.00 0.00 C ATOM 487 CG1 VAL B 12 -4.575 -3.181 6.390 1.00 0.00 C ATOM 488 CG2 VAL B 12 -3.199 -2.198 8.257 1.00 0.00 C ATOM 0 H VAL B 12 -1.917 -2.583 6.038 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.863 -0.839 5.135 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.962 -1.337 7.401 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.114 -3.786 7.119 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.240 -2.933 5.562 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.721 -3.743 6.013 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.747 -2.828 8.957 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.304 -2.722 7.921 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.911 -1.271 8.752 1.00 0.00 H new ATOM 498 N GLU B 13 -1.894 0.814 6.993 1.00 0.00 N ATOM 499 CA GLU B 13 -1.670 2.147 7.617 1.00 0.00 C ATOM 500 C GLU B 13 -1.214 2.941 6.422 1.00 0.00 C ATOM 501 O GLU B 13 -1.608 4.072 6.233 1.00 0.00 O ATOM 502 CB GLU B 13 -0.558 2.035 8.704 1.00 0.00 C ATOM 503 CG GLU B 13 -0.333 3.377 9.483 1.00 0.00 C ATOM 504 CD GLU B 13 0.219 4.527 8.610 1.00 0.00 C ATOM 505 OE1 GLU B 13 0.959 4.244 7.680 1.00 0.00 O ATOM 506 OE2 GLU B 13 -0.128 5.650 8.936 1.00 0.00 O ATOM 0 H GLU B 13 -1.047 0.273 6.819 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.528 2.583 8.128 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.825 1.250 9.411 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.377 1.733 8.231 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.279 3.692 9.924 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.358 3.196 10.306 1.00 0.00 H new ATOM 513 N ALA B 14 -0.395 2.290 5.640 1.00 0.00 N ATOM 514 CA ALA B 14 0.144 2.923 4.430 1.00 0.00 C ATOM 515 C ALA B 14 -0.933 2.897 3.329 1.00 0.00 C ATOM 516 O ALA B 14 -0.773 3.514 2.294 1.00 0.00 O ATOM 517 CB ALA B 14 1.411 2.138 4.012 1.00 0.00 C ATOM 0 H ALA B 14 -0.080 1.333 5.801 1.00 0.00 H new ATOM 0 HA ALA B 14 0.414 3.964 4.605 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.836 2.585 3.113 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.144 2.175 4.818 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.146 1.100 3.810 1.00 0.00 H new ATOM 523 N LEU B 15 -1.996 2.180 3.617 1.00 0.00 N ATOM 524 CA LEU B 15 -3.152 2.023 2.692 1.00 0.00 C ATOM 525 C LEU B 15 -4.248 2.953 3.211 1.00 0.00 C ATOM 526 O LEU B 15 -4.950 3.561 2.433 1.00 0.00 O ATOM 527 CB LEU B 15 -3.478 0.532 2.751 1.00 0.00 C ATOM 528 CG LEU B 15 -4.654 0.044 1.870 1.00 0.00 C ATOM 529 CD1 LEU B 15 -4.595 0.617 0.432 1.00 0.00 C ATOM 530 CD2 LEU B 15 -4.557 -1.499 1.783 1.00 0.00 C ATOM 0 H LEU B 15 -2.107 1.678 4.498 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.991 2.297 1.649 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.585 -0.024 2.465 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.697 0.272 3.787 1.00 0.00 H new ATOM 0 HG LEU B 15 -5.587 0.382 2.321 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -5.442 0.244 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.635 1.706 0.472 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.666 0.306 -0.046 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.372 -1.881 1.168 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.603 -1.779 1.336 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.627 -1.925 2.784 1.00 0.00 H new ATOM 542 N TYR B 16 -4.343 3.036 4.512 1.00 0.00 N ATOM 543 CA TYR B 16 -5.361 3.916 5.191 1.00 0.00 C ATOM 544 C TYR B 16 -5.029 5.361 4.773 1.00 0.00 C ATOM 545 O TYR B 16 -5.889 6.187 4.534 1.00 0.00 O ATOM 546 CB TYR B 16 -5.242 3.797 6.741 1.00 0.00 C ATOM 547 CG TYR B 16 -6.064 4.921 7.393 1.00 0.00 C ATOM 548 CD1 TYR B 16 -5.479 6.155 7.622 1.00 0.00 C ATOM 549 CD2 TYR B 16 -7.389 4.735 7.741 1.00 0.00 C ATOM 550 CE1 TYR B 16 -6.203 7.181 8.185 1.00 0.00 C ATOM 551 CE2 TYR B 16 -8.112 5.770 8.308 1.00 0.00 C ATOM 552 CZ TYR B 16 -7.524 6.997 8.531 1.00 0.00 C ATOM 553 OH TYR B 16 -8.241 8.031 9.098 1.00 0.00 O ATOM 0 H TYR B 16 -3.744 2.519 5.156 1.00 0.00 H new ATOM 0 HA TYR B 16 -6.372 3.625 4.906 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -5.604 2.824 7.073 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.198 3.869 7.045 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.444 6.314 7.356 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -7.861 3.779 7.570 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -5.732 8.138 8.357 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -9.146 5.615 8.578 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.157 7.733 9.280 1.00 0.00 H new ATOM 563 N LEU B 17 -3.741 5.563 4.711 1.00 0.00 N ATOM 564 CA LEU B 17 -3.107 6.861 4.344 1.00 0.00 C ATOM 565 C LEU B 17 -3.134 7.122 2.828 1.00 0.00 C ATOM 566 O LEU B 17 -2.918 8.251 2.431 1.00 0.00 O ATOM 567 CB LEU B 17 -1.668 6.784 4.863 1.00 0.00 C ATOM 568 CG LEU B 17 -0.917 8.128 4.973 1.00 0.00 C ATOM 569 CD1 LEU B 17 -1.462 8.937 6.175 1.00 0.00 C ATOM 570 CD2 LEU B 17 0.567 7.775 5.258 1.00 0.00 C ATOM 0 H LEU B 17 -3.061 4.830 4.914 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.656 7.692 4.787 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.682 6.316 5.848 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.100 6.126 4.206 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.037 8.717 4.064 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.928 9.885 6.248 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.525 9.129 6.032 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.317 8.367 7.093 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.149 8.693 5.346 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.635 7.212 6.189 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.961 7.172 4.440 1.00 0.00 H new ATOM 582 N VAL B 18 -3.389 6.107 2.031 1.00 0.00 N ATOM 583 CA VAL B 18 -3.412 6.317 0.541 1.00 0.00 C ATOM 584 C VAL B 18 -4.785 6.294 -0.160 1.00 0.00 C ATOM 585 O VAL B 18 -5.069 7.096 -1.031 1.00 0.00 O ATOM 586 CB VAL B 18 -2.489 5.230 -0.095 1.00 0.00 C ATOM 587 CG1 VAL B 18 -3.252 3.993 -0.622 1.00 0.00 C ATOM 588 CG2 VAL B 18 -1.654 5.842 -1.230 1.00 0.00 C ATOM 0 H VAL B 18 -3.580 5.154 2.341 1.00 0.00 H new ATOM 0 HA VAL B 18 -3.070 7.340 0.387 1.00 0.00 H new ATOM 0 HB VAL B 18 -1.842 4.878 0.709 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.544 3.283 -1.049 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.789 3.520 0.200 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -3.962 4.303 -1.389 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.014 5.074 -1.666 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -2.319 6.239 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.036 6.647 -0.833 1.00 0.00 H new ATOM 598 N CYS B 19 -5.579 5.354 0.267 1.00 0.00 N ATOM 599 CA CYS B 19 -6.954 5.114 -0.262 1.00 0.00 C ATOM 600 C CYS B 19 -7.855 5.274 0.939 1.00 0.00 C ATOM 601 O CYS B 19 -8.558 4.388 1.383 1.00 0.00 O ATOM 602 CB CYS B 19 -6.993 3.689 -0.867 1.00 0.00 C ATOM 603 SG CYS B 19 -6.176 3.426 -2.457 1.00 0.00 S ATOM 0 H CYS B 19 -5.314 4.703 1.006 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.266 5.795 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.547 3.006 -0.144 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.038 3.400 -0.976 1.00 0.00 H new ATOM 608 N GLY B 20 -7.780 6.482 1.410 1.00 0.00 N ATOM 609 CA GLY B 20 -8.562 6.890 2.596 1.00 0.00 C ATOM 610 C GLY B 20 -9.913 7.495 2.231 1.00 0.00 C ATOM 611 O GLY B 20 -10.929 7.095 2.765 1.00 0.00 O ATOM 0 H GLY B 20 -7.196 7.217 1.012 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -8.718 6.024 3.239 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.988 7.615 3.173 1.00 0.00 H new ATOM 615 N GLU B 21 -9.894 8.431 1.324 1.00 0.00 N ATOM 616 CA GLU B 21 -11.173 9.084 0.896 1.00 0.00 C ATOM 617 C GLU B 21 -11.676 8.363 -0.378 1.00 0.00 C ATOM 618 O GLU B 21 -12.259 8.935 -1.279 1.00 0.00 O ATOM 619 CB GLU B 21 -10.873 10.592 0.639 1.00 0.00 C ATOM 620 CG GLU B 21 -12.201 11.412 0.497 1.00 0.00 C ATOM 621 CD GLU B 21 -11.898 12.911 0.274 1.00 0.00 C ATOM 622 OE1 GLU B 21 -11.306 13.214 -0.752 1.00 0.00 O ATOM 623 OE2 GLU B 21 -12.280 13.672 1.150 1.00 0.00 O ATOM 0 H GLU B 21 -9.054 8.775 0.859 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.952 9.013 1.655 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.279 10.994 1.460 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -10.277 10.699 -0.267 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.785 11.026 -0.339 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.808 11.288 1.394 1.00 0.00 H new ATOM 630 N ARG B 22 -11.410 7.084 -0.381 1.00 0.00 N ATOM 631 CA ARG B 22 -11.794 6.156 -1.486 1.00 0.00 C ATOM 632 C ARG B 22 -12.190 4.866 -0.778 1.00 0.00 C ATOM 633 O ARG B 22 -13.215 4.268 -1.041 1.00 0.00 O ATOM 634 CB ARG B 22 -10.595 5.871 -2.436 1.00 0.00 C ATOM 635 CG ARG B 22 -10.958 4.775 -3.479 1.00 0.00 C ATOM 636 CD ARG B 22 -11.980 5.284 -4.525 1.00 0.00 C ATOM 637 NE ARG B 22 -11.314 6.306 -5.392 1.00 0.00 N ATOM 638 CZ ARG B 22 -11.843 7.483 -5.598 1.00 0.00 C ATOM 639 NH1 ARG B 22 -12.026 8.312 -4.602 1.00 0.00 N ATOM 640 NH2 ARG B 22 -12.169 7.782 -6.825 1.00 0.00 N ATOM 0 H ARG B 22 -10.914 6.621 0.381 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.589 6.578 -2.101 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.309 6.788 -2.951 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -9.732 5.551 -1.852 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -10.052 4.445 -3.988 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.369 3.907 -2.964 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -12.345 4.455 -5.131 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.846 5.719 -4.026 1.00 0.00 H new ATOM 0 HE ARG B 22 -10.423 6.078 -5.834 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -11.755 8.041 -3.657 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -12.440 9.229 -4.771 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -12.008 7.109 -7.574 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -12.585 8.689 -7.035 1.00 0.00 H new ATOM 654 N GLY B 23 -11.300 4.506 0.110 1.00 0.00 N ATOM 655 CA GLY B 23 -11.461 3.270 0.925 1.00 0.00 C ATOM 656 C GLY B 23 -10.875 2.108 0.114 1.00 0.00 C ATOM 657 O GLY B 23 -10.611 2.253 -1.063 1.00 0.00 O ATOM 0 H GLY B 23 -10.448 5.032 0.307 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.946 3.370 1.880 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.513 3.091 1.148 1.00 0.00 H new ATOM 661 N PHE B 24 -10.684 0.989 0.758 1.00 0.00 N ATOM 662 CA PHE B 24 -10.123 -0.216 0.070 1.00 0.00 C ATOM 663 C PHE B 24 -10.666 -1.503 0.700 1.00 0.00 C ATOM 664 O PHE B 24 -11.397 -1.468 1.672 1.00 0.00 O ATOM 665 CB PHE B 24 -8.576 -0.199 0.171 1.00 0.00 C ATOM 666 CG PHE B 24 -8.167 0.120 1.605 1.00 0.00 C ATOM 667 CD1 PHE B 24 -7.994 -0.869 2.553 1.00 0.00 C ATOM 668 CD2 PHE B 24 -7.983 1.439 1.957 1.00 0.00 C ATOM 669 CE1 PHE B 24 -7.639 -0.532 3.844 1.00 0.00 C ATOM 670 CE2 PHE B 24 -7.632 1.775 3.236 1.00 0.00 C ATOM 671 CZ PHE B 24 -7.457 0.794 4.189 1.00 0.00 C ATOM 0 H PHE B 24 -10.895 0.854 1.747 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.424 -0.189 -0.977 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.170 -1.165 -0.128 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.164 0.545 -0.511 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.136 -1.905 2.285 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.117 2.214 1.217 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.503 -1.306 4.585 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.491 2.813 3.500 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.180 1.060 5.198 1.00 0.00 H new ATOM 681 N PHE B 25 -10.265 -2.594 0.101 1.00 0.00 N ATOM 682 CA PHE B 25 -10.674 -3.964 0.555 1.00 0.00 C ATOM 683 C PHE B 25 -9.437 -4.810 0.911 1.00 0.00 C ATOM 684 O PHE B 25 -8.348 -4.635 0.402 1.00 0.00 O ATOM 685 CB PHE B 25 -11.472 -4.677 -0.563 1.00 0.00 C ATOM 686 CG PHE B 25 -10.726 -4.659 -1.913 1.00 0.00 C ATOM 687 CD1 PHE B 25 -10.809 -3.560 -2.757 1.00 0.00 C ATOM 688 CD2 PHE B 25 -9.957 -5.746 -2.311 1.00 0.00 C ATOM 689 CE1 PHE B 25 -10.143 -3.549 -3.965 1.00 0.00 C ATOM 690 CE2 PHE B 25 -9.291 -5.733 -3.520 1.00 0.00 C ATOM 691 CZ PHE B 25 -9.382 -4.638 -4.346 1.00 0.00 C ATOM 0 H PHE B 25 -9.650 -2.594 -0.712 1.00 0.00 H new ATOM 0 HA PHE B 25 -11.299 -3.856 1.441 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.663 -5.709 -0.269 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.442 -4.194 -0.679 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.401 -2.705 -2.465 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.880 -6.610 -1.668 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.216 -2.689 -4.614 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.697 -6.585 -3.818 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.860 -4.629 -5.291 1.00 0.00 H new TER 701 PHE B 25