USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 471 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 52 TYR OH : rot 180:sc= -0.271 USER MOD Set 1.2: A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl 174:sc= -5.18! (180deg=-5.69!) USER MOD Single : A 1 MET N :NH3+ 146:sc= 0.0487 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -28:sc= 0.471 USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.00211 F(o=-0.88,f=0.0021) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -1.86! USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 30:sc= -0.0484 USER MOD Single : A 26 LYS NZ :NH3+ -119:sc= -2.16! (180deg=-2.53!) USER MOD Single : A 29 ASN : amide:sc= -2.23 K(o=-2.2,f=-19!) USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= -6.22! (180deg=-7.56!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN :FLIP amide:sc= -0.263! C(o=-2.7!,f=-0.26!) USER MOD Single : A 41 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0548) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 170:sc= -0.468! USER MOD Single : A 50 ASN :FLIP amide:sc= -20.5! C(o=-24!,f=-20!) USER MOD Single : A 53 ASN : amide:sc= -22.8! C(o=-23!,f=-23!) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.1 USER MOD Single : A 58 THR OG1 : rot -73:sc= 1.41 USER MOD Single : A 59 ASN :FLIP amide:sc= 0.233 F(o=-9.2!,f=0.23) USER MOD Single : A 62 ASN : amide:sc= -16.6! C(o=-17!,f=-17!) USER MOD Single : A 63 THR OG1 : rot -97:sc= 0.0136 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.913 14.394 -8.469 1.00 0.00 N ATOM 2 CA MET A 1 -10.112 13.301 -9.457 1.00 0.00 C ATOM 3 C MET A 1 -10.900 12.144 -8.850 1.00 0.00 C ATOM 4 O MET A 1 -10.904 11.953 -7.634 1.00 0.00 O ATOM 5 CB MET A 1 -8.740 12.815 -9.927 1.00 0.00 C ATOM 6 CG MET A 1 -8.810 11.806 -11.062 1.00 0.00 C ATOM 7 SD MET A 1 -7.296 10.839 -11.225 1.00 0.00 S ATOM 8 CE MET A 1 -6.799 10.695 -9.511 1.00 0.00 C ATOM 0 H1 MET A 1 -8.990 14.845 -8.631 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.668 15.101 -8.577 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.942 14.001 -7.506 1.00 0.00 H new ATOM 0 HA MET A 1 -10.687 13.682 -10.301 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.151 13.673 -10.250 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.214 12.366 -9.084 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.650 11.133 -10.893 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.004 12.330 -11.998 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.936 10.033 -9.437 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.535 11.680 -9.125 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.623 10.285 -8.927 1.00 0.00 H new ATOM 20 N GLU A 2 -11.565 11.375 -9.706 1.00 0.00 N ATOM 21 CA GLU A 2 -12.355 10.236 -9.254 1.00 0.00 C ATOM 22 C GLU A 2 -11.646 8.923 -9.574 1.00 0.00 C ATOM 23 O GLU A 2 -10.750 8.882 -10.416 1.00 0.00 O ATOM 24 CB GLU A 2 -13.737 10.256 -9.910 1.00 0.00 C ATOM 25 CG GLU A 2 -14.747 11.120 -9.175 1.00 0.00 C ATOM 26 CD GLU A 2 -16.069 11.224 -9.911 1.00 0.00 C ATOM 27 OE1 GLU A 2 -16.390 10.299 -10.687 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.783 12.229 -9.712 1.00 0.00 O ATOM 0 H GLU A 2 -11.572 11.520 -10.716 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.473 10.311 -8.173 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.639 10.618 -10.934 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.117 9.236 -9.967 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.920 10.706 -8.182 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.333 12.119 -9.036 1.00 0.00 H new ATOM 35 N CYS A 3 -12.052 7.855 -8.895 1.00 0.00 N ATOM 36 CA CYS A 3 -11.454 6.543 -9.110 1.00 0.00 C ATOM 37 C CYS A 3 -12.519 5.451 -9.113 1.00 0.00 C ATOM 38 O CYS A 3 -13.710 5.730 -8.977 1.00 0.00 O ATOM 39 CB CYS A 3 -10.413 6.252 -8.028 1.00 0.00 C ATOM 40 SG CYS A 3 -8.794 7.033 -8.323 1.00 0.00 S ATOM 0 H CYS A 3 -12.791 7.872 -8.193 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.965 6.550 -10.084 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.799 6.592 -7.067 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.275 5.173 -7.952 1.00 0.00 H new ATOM 45 N TYR A 4 -12.081 4.206 -9.270 1.00 0.00 N ATOM 46 CA TYR A 4 -12.994 3.070 -9.291 1.00 0.00 C ATOM 47 C TYR A 4 -12.693 2.111 -8.144 1.00 0.00 C ATOM 48 O TYR A 4 -11.741 1.333 -8.207 1.00 0.00 O ATOM 49 CB TYR A 4 -12.892 2.333 -10.628 1.00 0.00 C ATOM 50 CG TYR A 4 -14.165 2.372 -11.441 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.471 3.469 -12.236 1.00 0.00 C ATOM 52 CD2 TYR A 4 -15.061 1.309 -11.418 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.634 3.509 -12.982 1.00 0.00 C ATOM 54 CE2 TYR A 4 -16.226 1.341 -12.161 1.00 0.00 C ATOM 55 CZ TYR A 4 -16.507 2.442 -12.941 1.00 0.00 C ATOM 56 OH TYR A 4 -17.664 2.477 -13.683 1.00 0.00 O ATOM 0 H TYR A 4 -11.098 3.959 -9.385 1.00 0.00 H new ATOM 0 HA TYR A 4 -14.009 3.448 -9.169 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -12.084 2.771 -11.214 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.623 1.294 -10.440 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.788 4.305 -12.272 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -14.843 0.444 -10.809 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.858 4.371 -13.593 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -16.912 0.508 -12.131 1.00 0.00 H new ATOM 0 HH TYR A 4 -18.167 1.648 -13.543 1.00 0.00 H new ATOM 66 N ARG A 5 -13.508 2.174 -7.096 1.00 0.00 N ATOM 67 CA ARG A 5 -13.325 1.310 -5.936 1.00 0.00 C ATOM 68 C ARG A 5 -14.337 0.170 -5.940 1.00 0.00 C ATOM 69 O ARG A 5 -15.312 0.194 -6.691 1.00 0.00 O ATOM 70 CB ARG A 5 -13.457 2.121 -4.645 1.00 0.00 C ATOM 71 CG ARG A 5 -14.889 2.507 -4.312 1.00 0.00 C ATOM 72 CD ARG A 5 -14.981 3.951 -3.843 1.00 0.00 C ATOM 73 NE ARG A 5 -16.105 4.653 -4.456 1.00 0.00 N ATOM 74 CZ ARG A 5 -17.237 4.928 -3.817 1.00 0.00 C ATOM 75 NH1 ARG A 5 -17.393 4.561 -2.551 1.00 0.00 N ATOM 76 NH2 ARG A 5 -18.214 5.571 -4.441 1.00 0.00 N ATOM 0 H ARG A 5 -14.300 2.813 -7.026 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.324 0.882 -5.988 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.044 1.542 -3.819 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.856 3.026 -4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.518 2.368 -5.191 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.274 1.846 -3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.087 3.974 -2.758 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.054 4.471 -4.084 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.016 4.949 -5.428 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.643 4.067 -2.067 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.263 4.773 -2.062 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.098 5.856 -5.414 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.082 5.781 -3.949 1.00 0.00 H new ATOM 90 N CYS A 6 -14.098 -0.830 -5.097 1.00 0.00 N ATOM 91 CA CYS A 6 -14.987 -1.981 -5.004 1.00 0.00 C ATOM 92 C CYS A 6 -15.861 -1.896 -3.757 1.00 0.00 C ATOM 93 O CYS A 6 -15.357 -1.785 -2.640 1.00 0.00 O ATOM 94 CB CYS A 6 -14.175 -3.277 -4.982 1.00 0.00 C ATOM 95 SG CYS A 6 -15.045 -4.711 -5.694 1.00 0.00 S ATOM 0 H CYS A 6 -13.295 -0.866 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.635 -1.979 -5.881 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -13.246 -3.120 -5.530 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.903 -3.505 -3.952 1.00 0.00 H new ATOM 100 N GLY A 7 -17.174 -1.951 -3.956 1.00 0.00 N ATOM 101 CA GLY A 7 -18.096 -1.881 -2.838 1.00 0.00 C ATOM 102 C GLY A 7 -18.073 -3.139 -1.992 1.00 0.00 C ATOM 103 O GLY A 7 -17.086 -3.873 -1.989 1.00 0.00 O ATOM 0 H GLY A 7 -17.615 -2.043 -4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.844 -1.023 -2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.106 -1.717 -3.213 1.00 0.00 H new ATOM 107 N VAL A 8 -19.164 -3.389 -1.276 1.00 0.00 N ATOM 108 CA VAL A 8 -19.263 -4.568 -0.425 1.00 0.00 C ATOM 109 C VAL A 8 -19.683 -5.792 -1.231 1.00 0.00 C ATOM 110 O VAL A 8 -19.581 -6.925 -0.759 1.00 0.00 O ATOM 111 CB VAL A 8 -20.268 -4.353 0.722 1.00 0.00 C ATOM 112 CG1 VAL A 8 -21.380 -3.412 0.289 1.00 0.00 C ATOM 113 CG2 VAL A 8 -20.837 -5.683 1.191 1.00 0.00 C ATOM 0 H VAL A 8 -19.991 -2.792 -1.268 1.00 0.00 H new ATOM 0 HA VAL A 8 -18.273 -4.736 -0.002 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.742 -3.895 1.559 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -22.080 -3.273 1.113 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.953 -2.449 0.009 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.906 -3.839 -0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -21.545 -5.510 2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -21.347 -6.173 0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -20.027 -6.320 1.546 1.00 0.00 H new ATOM 123 N SER A 9 -20.157 -5.558 -2.451 1.00 0.00 N ATOM 124 CA SER A 9 -20.592 -6.641 -3.324 1.00 0.00 C ATOM 125 C SER A 9 -20.388 -6.277 -4.791 1.00 0.00 C ATOM 126 O SER A 9 -20.617 -7.096 -5.680 1.00 0.00 O ATOM 127 CB SER A 9 -22.065 -6.968 -3.068 1.00 0.00 C ATOM 128 OG SER A 9 -22.502 -8.033 -3.894 1.00 0.00 O ATOM 0 H SER A 9 -20.249 -4.627 -2.857 1.00 0.00 H new ATOM 0 HA SER A 9 -19.986 -7.519 -3.100 1.00 0.00 H new ATOM 0 HB2 SER A 9 -22.205 -7.235 -2.021 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.675 -6.084 -3.256 1.00 0.00 H new ATOM 0 HG SER A 9 -21.974 -8.044 -4.720 1.00 0.00 H new ATOM 134 N GLY A 10 -19.958 -5.044 -5.035 1.00 0.00 N ATOM 135 CA GLY A 10 -19.732 -4.595 -6.397 1.00 0.00 C ATOM 136 C GLY A 10 -18.331 -4.054 -6.608 1.00 0.00 C ATOM 137 O GLY A 10 -17.627 -3.746 -5.646 1.00 0.00 O ATOM 0 H GLY A 10 -19.762 -4.348 -4.316 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.904 -5.425 -7.082 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.458 -3.821 -6.645 1.00 0.00 H new ATOM 141 N CYS A 11 -17.926 -3.939 -7.868 1.00 0.00 N ATOM 142 CA CYS A 11 -16.601 -3.433 -8.203 1.00 0.00 C ATOM 143 C CYS A 11 -16.682 -2.376 -9.300 1.00 0.00 C ATOM 144 O CYS A 11 -15.792 -2.272 -10.143 1.00 0.00 O ATOM 145 CB CYS A 11 -15.694 -4.581 -8.653 1.00 0.00 C ATOM 146 SG CYS A 11 -14.265 -4.872 -7.561 1.00 0.00 S ATOM 0 H CYS A 11 -18.497 -4.190 -8.675 1.00 0.00 H new ATOM 0 HA CYS A 11 -16.179 -2.972 -7.310 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -16.285 -5.495 -8.712 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.332 -4.371 -9.659 1.00 0.00 H new ATOM 151 N HIS A 12 -17.757 -1.593 -9.283 1.00 0.00 N ATOM 152 CA HIS A 12 -17.955 -0.545 -10.277 1.00 0.00 C ATOM 153 C HIS A 12 -18.429 0.748 -9.619 1.00 0.00 C ATOM 154 O HIS A 12 -19.359 1.394 -10.099 1.00 0.00 O ATOM 155 CB HIS A 12 -18.972 -0.996 -11.327 1.00 0.00 C ATOM 156 CG HIS A 12 -18.415 -1.963 -12.325 1.00 0.00 C ATOM 157 ND1 HIS A 12 -17.136 -2.241 -12.674 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 -19.207 -2.783 -13.103 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 -17.180 -3.212 -13.643 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 -18.440 -3.523 -13.883 1.00 0.00 N flip ATOM 0 H HIS A 12 -18.504 -1.665 -8.592 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.998 -0.355 -10.763 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.822 -1.456 -10.823 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -19.350 -0.120 -11.854 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -16.296 -1.809 -12.288 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -20.286 -2.815 -13.078 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -16.322 -3.651 -14.130 1.00 0.00 H new ATOM 169 N LEU A 13 -17.786 1.116 -8.516 1.00 0.00 N ATOM 170 CA LEU A 13 -18.143 2.323 -7.791 1.00 0.00 C ATOM 171 C LEU A 13 -17.196 3.469 -8.133 1.00 0.00 C ATOM 172 O LEU A 13 -15.976 3.303 -8.124 1.00 0.00 O ATOM 173 CB LEU A 13 -18.106 2.052 -6.290 1.00 0.00 C ATOM 174 CG LEU A 13 -19.143 1.048 -5.789 1.00 0.00 C ATOM 175 CD1 LEU A 13 -18.489 -0.291 -5.489 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.853 1.586 -4.556 1.00 0.00 C ATOM 0 H LEU A 13 -17.013 0.592 -8.106 1.00 0.00 H new ATOM 0 HA LEU A 13 -19.151 2.614 -8.086 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -17.113 1.688 -6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -18.251 2.995 -5.762 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.884 0.898 -6.574 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -19.243 -0.993 -5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -18.028 -0.682 -6.396 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -17.726 -0.159 -4.722 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -20.588 0.858 -4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -19.124 1.766 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -20.356 2.520 -4.805 1.00 0.00 H new ATOM 188 N LYS A 14 -17.766 4.631 -8.439 1.00 0.00 N ATOM 189 CA LYS A 14 -16.984 5.798 -8.787 1.00 0.00 C ATOM 190 C LYS A 14 -16.841 6.731 -7.589 1.00 0.00 C ATOM 191 O LYS A 14 -17.793 7.409 -7.202 1.00 0.00 O ATOM 192 CB LYS A 14 -17.664 6.528 -9.937 1.00 0.00 C ATOM 193 CG LYS A 14 -19.172 6.346 -9.967 1.00 0.00 C ATOM 194 CD LYS A 14 -19.793 7.045 -11.166 1.00 0.00 C ATOM 195 CE LYS A 14 -19.033 6.737 -12.445 1.00 0.00 C ATOM 196 NZ LYS A 14 -19.836 7.052 -13.658 1.00 0.00 N ATOM 0 H LYS A 14 -18.775 4.783 -8.451 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.986 5.480 -9.089 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -17.436 7.592 -9.866 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.245 6.174 -10.879 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -19.411 5.283 -10.000 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -19.606 6.742 -9.049 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -20.831 6.731 -11.274 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -19.801 8.122 -10.997 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -18.107 7.311 -12.464 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.755 5.683 -12.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -19.282 6.828 -14.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.708 6.486 -13.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -20.080 8.063 -13.660 1.00 0.00 H new ATOM 210 N ILE A 15 -15.647 6.761 -7.008 1.00 0.00 N ATOM 211 CA ILE A 15 -15.383 7.612 -5.853 1.00 0.00 C ATOM 212 C ILE A 15 -14.665 8.890 -6.269 1.00 0.00 C ATOM 213 O ILE A 15 -14.245 9.031 -7.418 1.00 0.00 O ATOM 214 CB ILE A 15 -14.535 6.878 -4.796 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.095 7.848 -3.698 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.326 6.223 -5.448 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.041 7.278 -2.774 1.00 0.00 C ATOM 0 H ILE A 15 -14.848 6.207 -7.317 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.349 7.866 -5.417 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.145 6.098 -4.341 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.708 8.756 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.966 8.136 -3.109 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.737 5.709 -4.689 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.661 5.504 -6.196 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.713 6.986 -5.927 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.777 8.021 -2.021 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.431 6.386 -2.283 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.154 7.016 -3.351 1.00 0.00 H new ATOM 229 N THR A 16 -14.529 9.821 -5.331 1.00 0.00 N ATOM 230 CA THR A 16 -13.864 11.089 -5.609 1.00 0.00 C ATOM 231 C THR A 16 -12.876 11.444 -4.502 1.00 0.00 C ATOM 232 O THR A 16 -13.274 11.820 -3.400 1.00 0.00 O ATOM 233 CB THR A 16 -14.896 12.207 -5.762 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.915 11.829 -6.669 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.299 13.507 -6.255 1.00 0.00 C ATOM 0 H THR A 16 -14.869 9.722 -4.374 1.00 0.00 H new ATOM 0 HA THR A 16 -13.311 10.981 -6.542 1.00 0.00 H new ATOM 0 HB THR A 16 -15.299 12.367 -4.762 1.00 0.00 H new ATOM 0 HG1 THR A 16 -16.566 12.557 -6.752 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.084 14.258 -6.342 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.544 13.851 -5.549 1.00 0.00 H new ATOM 0 HG23 THR A 16 -13.839 13.349 -7.230 1.00 0.00 H new ATOM 243 N CYS A 17 -11.588 11.323 -4.804 1.00 0.00 N ATOM 244 CA CYS A 17 -10.545 11.636 -3.834 1.00 0.00 C ATOM 245 C CYS A 17 -10.661 13.082 -3.363 1.00 0.00 C ATOM 246 O CYS A 17 -11.439 13.863 -3.911 1.00 0.00 O ATOM 247 CB CYS A 17 -9.162 11.395 -4.442 1.00 0.00 C ATOM 248 SG CYS A 17 -9.197 10.871 -6.187 1.00 0.00 S ATOM 0 H CYS A 17 -11.241 11.011 -5.711 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.674 10.979 -2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.577 12.311 -4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.647 10.634 -3.856 1.00 0.00 H new ATOM 253 N SER A 18 -9.885 13.433 -2.343 1.00 0.00 N ATOM 254 CA SER A 18 -9.905 14.787 -1.800 1.00 0.00 C ATOM 255 C SER A 18 -8.546 15.460 -1.965 1.00 0.00 C ATOM 256 O SER A 18 -7.540 14.796 -2.215 1.00 0.00 O ATOM 257 CB SER A 18 -10.297 14.759 -0.322 1.00 0.00 C ATOM 258 OG SER A 18 -11.691 14.556 -0.167 1.00 0.00 O ATOM 0 H SER A 18 -9.235 12.800 -1.876 1.00 0.00 H new ATOM 0 HA SER A 18 -10.645 15.364 -2.355 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.752 13.964 0.187 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.008 15.697 0.152 1.00 0.00 H new ATOM 0 HG SER A 18 -11.915 14.540 0.787 1.00 0.00 H new ATOM 264 N ALA A 19 -8.525 16.780 -1.821 1.00 0.00 N ATOM 265 CA ALA A 19 -7.290 17.541 -1.952 1.00 0.00 C ATOM 266 C ALA A 19 -6.104 16.754 -1.408 1.00 0.00 C ATOM 267 O ALA A 19 -4.965 16.951 -1.834 1.00 0.00 O ATOM 268 CB ALA A 19 -7.413 18.877 -1.235 1.00 0.00 C ATOM 0 H ALA A 19 -9.349 17.344 -1.614 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.116 17.727 -3.012 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.482 19.434 -1.342 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.231 19.450 -1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.614 18.705 -0.178 1.00 0.00 H new ATOM 274 N GLU A 20 -6.380 15.859 -0.465 1.00 0.00 N ATOM 275 CA GLU A 20 -5.339 15.038 0.139 1.00 0.00 C ATOM 276 C GLU A 20 -4.892 13.939 -0.821 1.00 0.00 C ATOM 277 O GLU A 20 -3.698 13.736 -1.036 1.00 0.00 O ATOM 278 CB GLU A 20 -5.843 14.417 1.443 1.00 0.00 C ATOM 279 CG GLU A 20 -4.804 14.401 2.553 1.00 0.00 C ATOM 280 CD GLU A 20 -4.514 13.001 3.059 1.00 0.00 C ATOM 281 OE1 GLU A 20 -5.436 12.369 3.616 1.00 0.00 O ATOM 282 OE2 GLU A 20 -3.366 12.538 2.898 1.00 0.00 O ATOM 0 H GLU A 20 -7.317 15.684 -0.103 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.484 15.678 0.357 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.718 14.970 1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.168 13.395 1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.880 14.850 2.188 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.153 15.018 3.381 1.00 0.00 H new ATOM 289 N GLU A 21 -5.861 13.232 -1.394 1.00 0.00 N ATOM 290 CA GLU A 21 -5.570 12.154 -2.330 1.00 0.00 C ATOM 291 C GLU A 21 -5.912 12.565 -3.758 1.00 0.00 C ATOM 292 O GLU A 21 -7.051 12.920 -4.057 1.00 0.00 O ATOM 293 CB GLU A 21 -6.352 10.898 -1.948 1.00 0.00 C ATOM 294 CG GLU A 21 -7.146 11.047 -0.662 1.00 0.00 C ATOM 295 CD GLU A 21 -6.400 10.519 0.548 1.00 0.00 C ATOM 296 OE1 GLU A 21 -5.799 9.429 0.446 1.00 0.00 O ATOM 297 OE2 GLU A 21 -6.417 11.196 1.597 1.00 0.00 O ATOM 0 H GLU A 21 -6.855 13.387 -1.226 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.502 11.940 -2.280 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.034 10.643 -2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.657 10.065 -1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.385 12.099 -0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.093 10.516 -0.760 1.00 0.00 H new ATOM 304 N THR A 22 -4.917 12.514 -4.638 1.00 0.00 N ATOM 305 CA THR A 22 -5.113 12.879 -6.035 1.00 0.00 C ATOM 306 C THR A 22 -4.652 11.759 -6.962 1.00 0.00 C ATOM 307 O THR A 22 -4.812 11.840 -8.179 1.00 0.00 O ATOM 308 CB THR A 22 -4.357 14.169 -6.359 1.00 0.00 C ATOM 309 OG1 THR A 22 -3.069 14.158 -5.770 1.00 0.00 O ATOM 310 CG2 THR A 22 -5.070 15.415 -5.879 1.00 0.00 C ATOM 0 H THR A 22 -3.967 12.223 -4.407 1.00 0.00 H new ATOM 0 HA THR A 22 -6.179 13.041 -6.194 1.00 0.00 H new ATOM 0 HB THR A 22 -4.293 14.201 -7.447 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.601 14.991 -5.990 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.481 16.294 -6.140 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.049 15.480 -6.354 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.194 15.369 -4.797 1.00 0.00 H new ATOM 318 N PHE A 23 -4.078 10.713 -6.376 1.00 0.00 N ATOM 319 CA PHE A 23 -3.594 9.575 -7.144 1.00 0.00 C ATOM 320 C PHE A 23 -4.593 8.423 -7.098 1.00 0.00 C ATOM 321 O PHE A 23 -5.457 8.370 -6.223 1.00 0.00 O ATOM 322 CB PHE A 23 -2.242 9.113 -6.599 1.00 0.00 C ATOM 323 CG PHE A 23 -1.068 9.781 -7.258 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.956 11.162 -7.269 1.00 0.00 C ATOM 325 CD2 PHE A 23 -0.074 9.026 -7.863 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.124 11.778 -7.871 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.007 9.637 -8.468 1.00 0.00 C ATOM 328 CZ PHE A 23 1.107 11.015 -8.472 1.00 0.00 C ATOM 0 H PHE A 23 -3.937 10.632 -5.369 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.477 9.888 -8.182 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.206 9.308 -5.527 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.156 8.034 -6.730 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.722 11.764 -6.802 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.146 7.948 -7.861 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.200 12.855 -7.872 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.773 9.038 -8.937 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.952 11.495 -8.944 1.00 0.00 H new ATOM 338 N CYS A 24 -4.467 7.499 -8.047 1.00 0.00 N ATOM 339 CA CYS A 24 -5.356 6.346 -8.115 1.00 0.00 C ATOM 340 C CYS A 24 -4.579 5.051 -7.905 1.00 0.00 C ATOM 341 O CYS A 24 -3.944 4.540 -8.827 1.00 0.00 O ATOM 342 CB CYS A 24 -6.077 6.311 -9.463 1.00 0.00 C ATOM 343 SG CYS A 24 -7.769 5.638 -9.385 1.00 0.00 S ATOM 0 H CYS A 24 -3.757 7.528 -8.779 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.095 6.439 -7.320 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.118 7.322 -9.867 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.491 5.712 -10.161 1.00 0.00 H new ATOM 348 N TYR A 25 -4.627 4.528 -6.685 1.00 0.00 N ATOM 349 CA TYR A 25 -3.922 3.297 -6.353 1.00 0.00 C ATOM 350 C TYR A 25 -4.867 2.099 -6.343 1.00 0.00 C ATOM 351 O TYR A 25 -6.001 2.190 -5.872 1.00 0.00 O ATOM 352 CB TYR A 25 -3.240 3.429 -4.991 1.00 0.00 C ATOM 353 CG TYR A 25 -4.163 3.153 -3.824 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.324 3.893 -3.644 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.872 2.152 -2.905 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.170 3.643 -2.580 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.714 1.896 -1.840 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.861 2.645 -1.681 1.00 0.00 C ATOM 359 OH TYR A 25 -6.702 2.393 -0.621 1.00 0.00 O ATOM 0 H TYR A 25 -5.147 4.938 -5.909 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.168 3.129 -7.122 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.397 2.740 -4.948 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.834 4.436 -4.893 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.570 4.676 -4.346 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.973 1.565 -3.025 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.069 4.227 -2.454 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.475 1.113 -1.135 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.623 2.614 -0.874 1.00 0.00 H new ATOM 369 N LYS A 26 -4.382 0.975 -6.859 1.00 0.00 N ATOM 370 CA LYS A 26 -5.165 -0.254 -6.906 1.00 0.00 C ATOM 371 C LYS A 26 -4.310 -1.438 -6.468 1.00 0.00 C ATOM 372 O LYS A 26 -3.545 -1.990 -7.260 1.00 0.00 O ATOM 373 CB LYS A 26 -5.707 -0.491 -8.317 1.00 0.00 C ATOM 374 CG LYS A 26 -7.009 -1.276 -8.344 1.00 0.00 C ATOM 375 CD LYS A 26 -7.049 -2.248 -9.511 1.00 0.00 C ATOM 376 CE LYS A 26 -5.793 -3.100 -9.570 1.00 0.00 C ATOM 377 NZ LYS A 26 -6.021 -4.377 -10.302 1.00 0.00 N ATOM 0 H LYS A 26 -3.445 0.890 -7.253 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.008 -0.154 -6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.862 0.472 -8.804 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.958 -1.026 -8.900 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.124 -1.824 -7.409 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.850 -0.586 -8.415 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.923 -2.893 -9.419 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.158 -1.694 -10.443 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.996 -2.539 -10.059 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.454 -3.318 -8.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.845 -5.179 -9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.004 -4.413 -10.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.373 -4.432 -11.114 1.00 0.00 H new ATOM 391 N TRP A 27 -4.435 -1.814 -5.200 1.00 0.00 N ATOM 392 CA TRP A 27 -3.662 -2.922 -4.653 1.00 0.00 C ATOM 393 C TRP A 27 -4.506 -4.192 -4.571 1.00 0.00 C ATOM 394 O TRP A 27 -5.701 -4.137 -4.285 1.00 0.00 O ATOM 395 CB TRP A 27 -3.133 -2.548 -3.267 1.00 0.00 C ATOM 396 CG TRP A 27 -2.745 -3.728 -2.427 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.535 -4.358 -2.411 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.568 -4.411 -1.475 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.554 -5.393 -1.506 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.791 -5.446 -0.920 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.886 -4.250 -1.038 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.289 -6.314 0.049 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.379 -5.112 -0.075 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.581 -6.131 0.458 1.00 0.00 C ATOM 0 H TRP A 27 -5.064 -1.368 -4.532 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.822 -3.119 -5.319 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.267 -1.896 -3.383 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.896 -1.974 -2.740 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.686 -4.084 -3.020 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.774 -6.019 -1.304 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.508 -3.467 -1.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.677 -7.102 0.462 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.396 -4.997 0.271 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.995 -6.787 1.209 1.00 0.00 H new ATOM 415 N LEU A 28 -3.877 -5.334 -4.828 1.00 0.00 N ATOM 416 CA LEU A 28 -4.574 -6.615 -4.783 1.00 0.00 C ATOM 417 C LEU A 28 -3.770 -7.650 -4.000 1.00 0.00 C ATOM 418 O LEU A 28 -2.561 -7.785 -4.189 1.00 0.00 O ATOM 419 CB LEU A 28 -4.841 -7.128 -6.199 1.00 0.00 C ATOM 420 CG LEU A 28 -5.654 -8.422 -6.277 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.650 -8.496 -5.131 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.370 -8.522 -7.615 1.00 0.00 C ATOM 0 H LEU A 28 -2.888 -5.399 -5.069 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.525 -6.460 -4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.366 -6.353 -6.757 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.885 -7.287 -6.698 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.968 -9.265 -6.191 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.219 -9.423 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.115 -8.471 -4.182 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.331 -7.647 -5.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.943 -9.448 -7.653 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.044 -7.673 -7.731 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.637 -8.516 -8.421 1.00 0.00 H new ATOM 434 N ASN A 29 -4.453 -8.378 -3.122 1.00 0.00 N ATOM 435 CA ASN A 29 -3.808 -9.403 -2.309 1.00 0.00 C ATOM 436 C ASN A 29 -4.319 -10.790 -2.683 1.00 0.00 C ATOM 437 O ASN A 29 -5.483 -11.116 -2.449 1.00 0.00 O ATOM 438 CB ASN A 29 -4.057 -9.136 -0.823 1.00 0.00 C ATOM 439 CG ASN A 29 -3.317 -10.112 0.071 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.863 -11.164 -0.379 1.00 0.00 O ATOM 441 ND2 ASN A 29 -3.193 -9.765 1.348 1.00 0.00 N ATOM 0 H ASN A 29 -5.454 -8.277 -2.955 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.736 -9.366 -2.501 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.746 -8.119 -0.582 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.126 -9.199 -0.619 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.705 -10.381 1.999 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.585 -8.883 1.677 1.00 0.00 H new ATOM 448 N LYS A 30 -3.444 -11.600 -3.268 1.00 0.00 N ATOM 449 CA LYS A 30 -3.807 -12.950 -3.678 1.00 0.00 C ATOM 450 C LYS A 30 -3.871 -13.890 -2.478 1.00 0.00 C ATOM 451 O LYS A 30 -3.973 -15.107 -2.637 1.00 0.00 O ATOM 452 CB LYS A 30 -2.801 -13.474 -4.702 1.00 0.00 C ATOM 453 CG LYS A 30 -3.170 -13.148 -6.140 1.00 0.00 C ATOM 454 CD LYS A 30 -2.594 -14.168 -7.108 1.00 0.00 C ATOM 455 CE LYS A 30 -3.017 -15.582 -6.743 1.00 0.00 C ATOM 456 NZ LYS A 30 -4.055 -15.592 -5.675 1.00 0.00 N ATOM 0 H LYS A 30 -2.477 -11.344 -3.469 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.797 -12.913 -4.133 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.820 -13.053 -4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.715 -14.555 -4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.255 -13.121 -6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.801 -12.154 -6.395 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.925 -13.938 -8.121 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.506 -14.100 -7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.403 -16.086 -7.629 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.147 -16.147 -6.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.590 -16.483 -5.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.597 -15.509 -4.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.704 -14.791 -5.814 1.00 0.00 H new ATOM 470 N ILE A 31 -3.810 -13.319 -1.280 1.00 0.00 N ATOM 471 CA ILE A 31 -3.862 -14.110 -0.056 1.00 0.00 C ATOM 472 C ILE A 31 -5.184 -13.902 0.678 1.00 0.00 C ATOM 473 O ILE A 31 -5.901 -14.859 0.967 1.00 0.00 O ATOM 474 CB ILE A 31 -2.701 -13.757 0.893 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.361 -13.919 0.176 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.752 -14.631 2.138 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.008 -15.359 -0.128 1.00 0.00 C ATOM 0 H ILE A 31 -3.725 -12.314 -1.130 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.774 -15.155 -0.353 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.804 -12.716 1.199 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.387 -13.355 -0.756 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.574 -13.483 0.791 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.926 -14.371 2.799 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.697 -14.470 2.657 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.670 -15.679 1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.045 -15.398 -0.637 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.950 -15.924 0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.775 -15.794 -0.769 1.00 0.00 H new ATOM 489 N SER A 32 -5.499 -12.646 0.976 1.00 0.00 N ATOM 490 CA SER A 32 -6.734 -12.313 1.676 1.00 0.00 C ATOM 491 C SER A 32 -7.760 -11.718 0.717 1.00 0.00 C ATOM 492 O SER A 32 -8.658 -10.983 1.130 1.00 0.00 O ATOM 493 CB SER A 32 -6.451 -11.331 2.813 1.00 0.00 C ATOM 494 OG SER A 32 -6.424 -11.993 4.065 1.00 0.00 O ATOM 0 H SER A 32 -4.916 -11.842 0.744 1.00 0.00 H new ATOM 0 HA SER A 32 -7.145 -13.232 2.093 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.496 -10.835 2.640 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.216 -10.554 2.825 1.00 0.00 H new ATOM 0 HG SER A 32 -6.240 -11.343 4.775 1.00 0.00 H new ATOM 500 N ASN A 33 -7.620 -12.038 -0.565 1.00 0.00 N ATOM 501 CA ASN A 33 -8.534 -11.534 -1.583 1.00 0.00 C ATOM 502 C ASN A 33 -8.966 -10.104 -1.270 1.00 0.00 C ATOM 503 O ASN A 33 -10.048 -9.670 -1.666 1.00 0.00 O ATOM 504 CB ASN A 33 -9.762 -12.440 -1.689 1.00 0.00 C ATOM 505 CG ASN A 33 -10.570 -12.172 -2.945 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.897 -13.232 -3.675 1.00 0.00 O flip ATOM 507 ND2 ASN A 33 -10.897 -11.027 -3.254 1.00 0.00 N flip ATOM 0 H ASN A 33 -6.882 -12.644 -0.924 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.009 -11.533 -2.538 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.443 -13.482 -1.680 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.395 -12.293 -0.814 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.624 -10.242 -2.663 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.441 -10.863 -4.101 1.00 0.00 H new ATOM 514 N GLU A 34 -8.109 -9.375 -0.562 1.00 0.00 N ATOM 515 CA GLU A 34 -8.397 -7.993 -0.198 1.00 0.00 C ATOM 516 C GLU A 34 -7.692 -7.030 -1.149 1.00 0.00 C ATOM 517 O GLU A 34 -6.527 -7.227 -1.491 1.00 0.00 O ATOM 518 CB GLU A 34 -7.959 -7.722 1.242 1.00 0.00 C ATOM 519 CG GLU A 34 -7.875 -6.244 1.585 1.00 0.00 C ATOM 520 CD GLU A 34 -7.675 -6.002 3.068 1.00 0.00 C ATOM 521 OE1 GLU A 34 -8.659 -6.128 3.827 1.00 0.00 O ATOM 522 OE2 GLU A 34 -6.536 -5.686 3.470 1.00 0.00 O ATOM 0 H GLU A 34 -7.209 -9.719 -0.229 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.473 -7.834 -0.276 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.660 -8.205 1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.985 -8.181 1.409 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.051 -5.792 1.032 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.788 -5.746 1.259 1.00 0.00 H new ATOM 529 N ARG A 35 -8.404 -5.994 -1.579 1.00 0.00 N ATOM 530 CA ARG A 35 -7.839 -5.012 -2.497 1.00 0.00 C ATOM 531 C ARG A 35 -8.060 -3.588 -1.999 1.00 0.00 C ATOM 532 O ARG A 35 -9.140 -3.245 -1.518 1.00 0.00 O ATOM 533 CB ARG A 35 -8.457 -5.175 -3.887 1.00 0.00 C ATOM 534 CG ARG A 35 -9.312 -6.424 -4.030 1.00 0.00 C ATOM 535 CD ARG A 35 -10.785 -6.120 -3.806 1.00 0.00 C ATOM 536 NE ARG A 35 -11.637 -7.248 -4.171 1.00 0.00 N ATOM 537 CZ ARG A 35 -12.955 -7.264 -3.995 1.00 0.00 C ATOM 538 NH1 ARG A 35 -13.567 -6.214 -3.461 1.00 0.00 N ATOM 539 NH2 ARG A 35 -13.662 -8.327 -4.352 1.00 0.00 N ATOM 0 H ARG A 35 -9.370 -5.813 -1.308 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.765 -5.189 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.067 -4.300 -4.109 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.659 -5.204 -4.629 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.174 -6.849 -5.024 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.982 -7.176 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.948 -5.867 -2.758 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.068 -5.246 -4.393 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.197 -8.070 -4.584 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -13.026 -5.394 -3.185 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.578 -6.227 -3.326 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.195 -9.135 -4.763 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.673 -8.336 -4.216 1.00 0.00 H new ATOM 553 N TRP A 36 -7.028 -2.760 -2.131 1.00 0.00 N ATOM 554 CA TRP A 36 -7.100 -1.367 -1.712 1.00 0.00 C ATOM 555 C TRP A 36 -7.348 -0.465 -2.916 1.00 0.00 C ATOM 556 O TRP A 36 -6.407 0.050 -3.522 1.00 0.00 O ATOM 557 CB TRP A 36 -5.804 -0.952 -1.011 1.00 0.00 C ATOM 558 CG TRP A 36 -5.659 -1.522 0.366 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.615 -1.568 1.341 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.486 -2.123 0.925 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.108 -2.163 2.471 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.803 -2.514 2.240 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.200 -2.372 0.439 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.879 -3.138 3.074 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.283 -2.992 1.267 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.627 -3.369 2.572 1.00 0.00 C ATOM 0 H TRP A 36 -6.128 -3.033 -2.527 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.929 -1.261 -1.012 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.955 -1.268 -1.617 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.765 0.136 -0.951 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.622 -1.192 1.238 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.619 -2.318 3.340 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.927 -2.085 -0.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.141 -3.429 4.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.286 -3.189 0.902 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.889 -3.852 3.195 1.00 0.00 H new ATOM 577 N LEU A 37 -8.618 -0.284 -3.263 1.00 0.00 N ATOM 578 CA LEU A 37 -8.985 0.549 -4.402 1.00 0.00 C ATOM 579 C LEU A 37 -9.433 1.933 -3.944 1.00 0.00 C ATOM 580 O LEU A 37 -10.427 2.073 -3.231 1.00 0.00 O ATOM 581 CB LEU A 37 -10.096 -0.120 -5.215 1.00 0.00 C ATOM 582 CG LEU A 37 -9.610 -0.990 -6.376 1.00 0.00 C ATOM 583 CD1 LEU A 37 -9.110 -2.331 -5.866 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.723 -1.188 -7.396 1.00 0.00 C ATOM 0 H LEU A 37 -9.409 -0.702 -2.773 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.104 0.665 -5.033 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.696 -0.736 -4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.753 0.654 -5.611 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.781 -0.478 -6.865 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.769 -2.936 -6.706 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -8.283 -2.172 -5.174 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.919 -2.849 -5.351 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -10.360 -1.809 -8.215 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.572 -1.677 -6.918 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -11.035 -0.219 -7.786 1.00 0.00 H new ATOM 596 N GLY A 38 -8.690 2.952 -4.363 1.00 0.00 N ATOM 597 CA GLY A 38 -9.019 4.315 -3.992 1.00 0.00 C ATOM 598 C GLY A 38 -7.937 5.293 -4.401 1.00 0.00 C ATOM 599 O GLY A 38 -7.056 4.956 -5.189 1.00 0.00 O ATOM 0 H GLY A 38 -7.864 2.857 -4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.961 4.600 -4.460 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.169 4.371 -2.914 1.00 0.00 H new ATOM 603 N CYS A 39 -8.002 6.509 -3.868 1.00 0.00 N ATOM 604 CA CYS A 39 -7.017 7.530 -4.188 1.00 0.00 C ATOM 605 C CYS A 39 -6.015 7.695 -3.053 1.00 0.00 C ATOM 606 O CYS A 39 -6.337 7.473 -1.885 1.00 0.00 O ATOM 607 CB CYS A 39 -7.710 8.861 -4.467 1.00 0.00 C ATOM 608 SG CYS A 39 -8.384 9.011 -6.152 1.00 0.00 S ATOM 0 H CYS A 39 -8.725 6.809 -3.214 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.477 7.213 -5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.520 8.993 -3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.000 9.670 -4.298 1.00 0.00 H new ATOM 613 N ALA A 40 -4.798 8.087 -3.407 1.00 0.00 N ATOM 614 CA ALA A 40 -3.741 8.287 -2.423 1.00 0.00 C ATOM 615 C ALA A 40 -2.902 9.514 -2.761 1.00 0.00 C ATOM 616 O ALA A 40 -2.771 9.887 -3.927 1.00 0.00 O ATOM 617 CB ALA A 40 -2.859 7.050 -2.339 1.00 0.00 C ATOM 0 H ALA A 40 -4.518 8.273 -4.370 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.208 8.455 -1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.074 7.212 -1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.463 6.192 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.408 6.858 -3.312 1.00 0.00 H new ATOM 623 N LYS A 41 -2.334 10.138 -1.734 1.00 0.00 N ATOM 624 CA LYS A 41 -1.506 11.323 -1.925 1.00 0.00 C ATOM 625 C LYS A 41 -0.228 10.976 -2.684 1.00 0.00 C ATOM 626 O LYS A 41 0.381 11.836 -3.321 1.00 0.00 O ATOM 627 CB LYS A 41 -1.156 11.951 -0.576 1.00 0.00 C ATOM 628 CG LYS A 41 -1.656 11.150 0.616 1.00 0.00 C ATOM 629 CD LYS A 41 -0.597 10.182 1.119 1.00 0.00 C ATOM 630 CE LYS A 41 -0.773 8.800 0.510 1.00 0.00 C ATOM 631 NZ LYS A 41 -1.927 8.073 1.105 1.00 0.00 N ATOM 0 H LYS A 41 -2.432 9.843 -0.762 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.075 12.042 -2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.074 12.057 -0.504 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.578 12.955 -0.531 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.940 11.830 1.419 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.552 10.597 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.394 10.565 0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.653 10.112 2.205 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.919 8.894 -0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.137 8.219 0.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.893 7.074 0.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.880 8.137 2.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.815 8.499 0.772 1.00 0.00 H new ATOM 645 N THR A 42 0.171 9.711 -2.612 1.00 0.00 N ATOM 646 CA THR A 42 1.375 9.249 -3.292 1.00 0.00 C ATOM 647 C THR A 42 1.150 7.882 -3.930 1.00 0.00 C ATOM 648 O THR A 42 0.012 7.437 -4.083 1.00 0.00 O ATOM 649 CB THR A 42 2.546 9.178 -2.310 1.00 0.00 C ATOM 650 OG1 THR A 42 2.449 8.022 -1.496 1.00 0.00 O ATOM 651 CG2 THR A 42 2.631 10.379 -1.393 1.00 0.00 C ATOM 0 H THR A 42 -0.322 8.987 -2.089 1.00 0.00 H new ATOM 0 HA THR A 42 1.612 9.964 -4.080 1.00 0.00 H new ATOM 0 HB THR A 42 3.442 9.150 -2.930 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.208 7.994 -0.876 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.483 10.265 -0.722 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.756 11.283 -1.988 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.715 10.455 -0.807 1.00 0.00 H new ATOM 659 N CYS A 43 2.242 7.220 -4.299 1.00 0.00 N ATOM 660 CA CYS A 43 2.161 5.902 -4.918 1.00 0.00 C ATOM 661 C CYS A 43 2.487 4.805 -3.911 1.00 0.00 C ATOM 662 O CYS A 43 3.310 4.996 -3.016 1.00 0.00 O ATOM 663 CB CYS A 43 3.115 5.815 -6.110 1.00 0.00 C ATOM 664 SG CYS A 43 3.234 4.152 -6.844 1.00 0.00 S ATOM 0 H CYS A 43 3.191 7.574 -4.180 1.00 0.00 H new ATOM 0 HA CYS A 43 1.139 5.756 -5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.787 6.517 -6.877 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.108 6.132 -5.791 1.00 0.00 H new ATOM 669 N THR A 44 1.835 3.658 -4.062 1.00 0.00 N ATOM 670 CA THR A 44 2.056 2.530 -3.164 1.00 0.00 C ATOM 671 C THR A 44 2.218 1.233 -3.950 1.00 0.00 C ATOM 672 O THR A 44 1.881 0.154 -3.463 1.00 0.00 O ATOM 673 CB THR A 44 0.894 2.399 -2.179 1.00 0.00 C ATOM 674 OG1 THR A 44 1.342 1.873 -0.943 1.00 0.00 O ATOM 675 CG2 THR A 44 -0.220 1.506 -2.680 1.00 0.00 C ATOM 0 H THR A 44 1.149 3.484 -4.797 1.00 0.00 H new ATOM 0 HA THR A 44 2.975 2.716 -2.608 1.00 0.00 H new ATOM 0 HB THR A 44 0.502 3.409 -2.061 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.585 1.798 -0.326 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.012 1.457 -1.932 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.622 1.912 -3.608 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.170 0.504 -2.861 1.00 0.00 H new ATOM 683 N GLU A 45 2.739 1.345 -5.168 1.00 0.00 N ATOM 684 CA GLU A 45 2.948 0.184 -6.018 1.00 0.00 C ATOM 685 C GLU A 45 3.544 -0.973 -5.222 1.00 0.00 C ATOM 686 O GLU A 45 4.492 -0.790 -4.459 1.00 0.00 O ATOM 687 CB GLU A 45 3.867 0.547 -7.183 1.00 0.00 C ATOM 688 CG GLU A 45 3.269 0.243 -8.546 1.00 0.00 C ATOM 689 CD GLU A 45 3.945 -0.929 -9.232 1.00 0.00 C ATOM 690 OE1 GLU A 45 3.679 -2.082 -8.835 1.00 0.00 O ATOM 691 OE2 GLU A 45 4.740 -0.691 -10.166 1.00 0.00 O ATOM 0 H GLU A 45 3.024 2.231 -5.587 1.00 0.00 H new ATOM 0 HA GLU A 45 1.981 -0.132 -6.410 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.106 1.609 -7.129 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.806 0.003 -7.078 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.206 0.029 -8.433 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.351 1.126 -9.180 1.00 0.00 H new ATOM 698 N ILE A 46 2.982 -2.163 -5.405 1.00 0.00 N ATOM 699 CA ILE A 46 3.456 -3.345 -4.707 1.00 0.00 C ATOM 700 C ILE A 46 3.455 -4.564 -5.622 1.00 0.00 C ATOM 701 O ILE A 46 2.515 -5.358 -5.615 1.00 0.00 O ATOM 702 CB ILE A 46 2.601 -3.648 -3.462 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.686 -2.491 -2.465 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.050 -4.948 -2.813 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.367 -2.172 -1.795 1.00 0.00 C ATOM 0 H ILE A 46 2.196 -2.331 -6.033 1.00 0.00 H new ATOM 0 HA ILE A 46 4.478 -3.134 -4.391 1.00 0.00 H new ATOM 0 HB ILE A 46 1.562 -3.761 -3.772 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.423 -2.735 -1.700 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.046 -1.602 -2.983 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.436 -5.147 -1.935 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.942 -5.766 -3.525 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.095 -4.863 -2.513 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.502 -1.342 -1.102 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.632 -1.897 -2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.015 -3.047 -1.249 1.00 0.00 H new ATOM 717 N ASP A 47 4.517 -4.707 -6.409 1.00 0.00 N ATOM 718 CA ASP A 47 4.639 -5.830 -7.331 1.00 0.00 C ATOM 719 C ASP A 47 5.437 -6.967 -6.700 1.00 0.00 C ATOM 720 O ASP A 47 6.631 -7.118 -6.958 1.00 0.00 O ATOM 721 CB ASP A 47 5.311 -5.380 -8.629 1.00 0.00 C ATOM 722 CG ASP A 47 4.536 -5.809 -9.860 1.00 0.00 C ATOM 723 OD1 ASP A 47 3.368 -6.226 -9.711 1.00 0.00 O ATOM 724 OD2 ASP A 47 5.097 -5.727 -10.973 1.00 0.00 O ATOM 0 H ASP A 47 5.305 -4.059 -6.426 1.00 0.00 H new ATOM 0 HA ASP A 47 3.637 -6.194 -7.556 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.411 -4.295 -8.626 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.319 -5.793 -8.675 1.00 0.00 H new ATOM 729 N THR A 48 4.769 -7.765 -5.873 1.00 0.00 N ATOM 730 CA THR A 48 5.414 -8.889 -5.208 1.00 0.00 C ATOM 731 C THR A 48 5.096 -10.196 -5.925 1.00 0.00 C ATOM 732 O THR A 48 5.072 -10.250 -7.155 1.00 0.00 O ATOM 733 CB THR A 48 4.966 -8.971 -3.748 1.00 0.00 C ATOM 734 OG1 THR A 48 3.863 -9.849 -3.611 1.00 0.00 O ATOM 735 CG2 THR A 48 4.559 -7.632 -3.172 1.00 0.00 C ATOM 0 H THR A 48 3.780 -7.653 -5.648 1.00 0.00 H new ATOM 0 HA THR A 48 6.492 -8.730 -5.240 1.00 0.00 H new ATOM 0 HB THR A 48 5.834 -9.337 -3.199 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.693 -10.015 -2.660 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.252 -7.761 -2.134 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.403 -6.944 -3.218 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.728 -7.226 -3.748 1.00 0.00 H new ATOM 743 N TRP A 49 4.849 -11.247 -5.151 1.00 0.00 N ATOM 744 CA TRP A 49 4.529 -12.552 -5.716 1.00 0.00 C ATOM 745 C TRP A 49 3.019 -12.738 -5.832 1.00 0.00 C ATOM 746 O TRP A 49 2.518 -13.192 -6.861 1.00 0.00 O ATOM 747 CB TRP A 49 5.128 -13.667 -4.859 1.00 0.00 C ATOM 748 CG TRP A 49 5.429 -13.245 -3.453 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.430 -12.412 -3.043 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.723 -13.638 -2.270 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.389 -12.263 -1.678 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.351 -13.006 -1.180 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.621 -14.462 -2.028 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.912 -13.174 0.131 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.187 -14.628 -0.726 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.832 -13.986 0.338 1.00 0.00 C ATOM 0 H TRP A 49 4.864 -11.221 -4.131 1.00 0.00 H new ATOM 0 HA TRP A 49 4.962 -12.602 -6.715 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.436 -14.509 -4.837 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.046 -14.021 -5.328 1.00 0.00 H new ATOM 0 HD1 TRP A 49 7.149 -11.939 -3.696 1.00 0.00 H new ATOM 0 HE1 TRP A 49 7.028 -11.692 -1.125 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.117 -14.960 -2.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.407 -12.681 0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.337 -15.263 -0.526 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.468 -14.136 1.344 1.00 0.00 H new ATOM 767 N ASN A 50 2.301 -12.387 -4.771 1.00 0.00 N ATOM 768 CA ASN A 50 0.852 -12.516 -4.753 1.00 0.00 C ATOM 769 C ASN A 50 0.183 -11.148 -4.668 1.00 0.00 C ATOM 770 O ASN A 50 -1.028 -11.027 -4.849 1.00 0.00 O ATOM 771 CB ASN A 50 0.421 -13.376 -3.567 1.00 0.00 C ATOM 772 CG ASN A 50 1.139 -12.999 -2.287 1.00 0.00 C ATOM 773 OD1 ASN A 50 1.932 -11.935 -2.344 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 0.981 -13.653 -1.256 1.00 0.00 N flip ATOM 0 H ASN A 50 2.701 -12.011 -3.912 1.00 0.00 H new ATOM 0 HA ASN A 50 0.540 -12.994 -5.682 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.654 -13.275 -3.420 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.614 -14.425 -3.793 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.362 -14.464 -1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.469 -13.384 -0.402 1.00 0.00 H new ATOM 781 N VAL A 51 0.979 -10.123 -4.384 1.00 0.00 N ATOM 782 CA VAL A 51 0.462 -8.765 -4.268 1.00 0.00 C ATOM 783 C VAL A 51 0.776 -7.939 -5.510 1.00 0.00 C ATOM 784 O VAL A 51 1.872 -8.023 -6.064 1.00 0.00 O ATOM 785 CB VAL A 51 1.043 -8.049 -3.034 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.293 -6.754 -2.767 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.999 -8.961 -1.818 1.00 0.00 C ATOM 0 H VAL A 51 1.984 -10.207 -4.230 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.619 -8.852 -4.160 1.00 0.00 H new ATOM 0 HB VAL A 51 2.085 -7.803 -3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.717 -6.262 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.382 -6.097 -3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.759 -6.974 -2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.413 -8.438 -0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.034 -9.241 -1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.586 -9.858 -2.015 1.00 0.00 H new ATOM 797 N TYR A 52 -0.196 -7.141 -5.943 1.00 0.00 N ATOM 798 CA TYR A 52 -0.028 -6.297 -7.119 1.00 0.00 C ATOM 799 C TYR A 52 -0.666 -4.927 -6.902 1.00 0.00 C ATOM 800 O TYR A 52 -1.889 -4.789 -6.935 1.00 0.00 O ATOM 801 CB TYR A 52 -0.642 -6.970 -8.346 1.00 0.00 C ATOM 802 CG TYR A 52 -1.168 -5.996 -9.375 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.315 -5.401 -10.296 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.517 -5.671 -9.426 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.792 -4.510 -11.239 1.00 0.00 C ATOM 806 CE2 TYR A 52 -3.002 -4.780 -10.364 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.136 -4.202 -11.269 1.00 0.00 C ATOM 808 OH TYR A 52 -2.615 -3.315 -12.206 1.00 0.00 O ATOM 0 H TYR A 52 -1.109 -7.062 -5.495 1.00 0.00 H new ATOM 0 HA TYR A 52 1.040 -6.157 -7.286 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.108 -7.608 -8.813 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.456 -7.619 -8.024 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.738 -5.639 -10.275 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.199 -6.122 -8.720 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.116 -4.057 -11.949 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.054 -4.537 -10.389 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.582 -3.209 -12.091 1.00 0.00 H new ATOM 818 N ASN A 53 0.171 -3.918 -6.684 1.00 0.00 N ATOM 819 CA ASN A 53 -0.310 -2.558 -6.465 1.00 0.00 C ATOM 820 C ASN A 53 0.158 -1.637 -7.588 1.00 0.00 C ATOM 821 O ASN A 53 1.337 -1.624 -7.940 1.00 0.00 O ATOM 822 CB ASN A 53 0.181 -2.030 -5.117 1.00 0.00 C ATOM 823 CG ASN A 53 -0.358 -0.647 -4.806 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.168 -0.474 -3.896 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.090 0.347 -5.565 1.00 0.00 N ATOM 0 H ASN A 53 1.186 -4.016 -6.654 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.400 -2.577 -6.460 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.120 -2.720 -4.328 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.271 -2.001 -5.116 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.238 1.299 -5.404 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.762 0.158 -6.309 1.00 0.00 H new ATOM 832 N LYS A 54 -0.773 -0.873 -8.151 1.00 0.00 N ATOM 833 CA LYS A 54 -0.446 0.043 -9.240 1.00 0.00 C ATOM 834 C LYS A 54 -1.029 1.432 -8.992 1.00 0.00 C ATOM 835 O LYS A 54 -2.230 1.582 -8.772 1.00 0.00 O ATOM 836 CB LYS A 54 -0.967 -0.510 -10.566 1.00 0.00 C ATOM 837 CG LYS A 54 -1.179 0.556 -11.629 1.00 0.00 C ATOM 838 CD LYS A 54 -1.993 0.023 -12.796 1.00 0.00 C ATOM 839 CE LYS A 54 -1.147 -0.103 -14.053 1.00 0.00 C ATOM 840 NZ LYS A 54 -1.196 -1.479 -14.620 1.00 0.00 N ATOM 0 H LYS A 54 -1.755 -0.869 -7.874 1.00 0.00 H new ATOM 0 HA LYS A 54 0.639 0.134 -9.287 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.263 -1.252 -10.943 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.910 -1.027 -10.389 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.689 1.413 -11.190 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.213 0.910 -11.989 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.409 -0.951 -12.537 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.835 0.688 -12.988 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.498 0.610 -14.799 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.114 0.158 -13.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.607 -1.523 -15.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.838 -2.157 -13.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.178 -1.719 -14.864 1.00 0.00 H new ATOM 854 N CYS A 55 -0.166 2.444 -9.033 1.00 0.00 N ATOM 855 CA CYS A 55 -0.586 3.819 -8.818 1.00 0.00 C ATOM 856 C CYS A 55 -0.742 4.553 -10.146 1.00 0.00 C ATOM 857 O CYS A 55 -0.067 4.236 -11.125 1.00 0.00 O ATOM 858 CB CYS A 55 0.437 4.543 -7.947 1.00 0.00 C ATOM 859 SG CYS A 55 1.327 3.460 -6.783 1.00 0.00 S ATOM 0 H CYS A 55 0.832 2.333 -9.214 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.552 3.808 -8.313 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.163 5.037 -8.593 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.071 5.324 -7.382 1.00 0.00 H new ATOM 864 N CYS A 56 -1.636 5.537 -10.172 1.00 0.00 N ATOM 865 CA CYS A 56 -1.880 6.317 -11.380 1.00 0.00 C ATOM 866 C CYS A 56 -1.984 7.804 -11.057 1.00 0.00 C ATOM 867 O CYS A 56 -2.000 8.196 -9.891 1.00 0.00 O ATOM 868 CB CYS A 56 -3.158 5.842 -12.069 1.00 0.00 C ATOM 869 SG CYS A 56 -2.897 5.189 -13.750 1.00 0.00 S ATOM 0 H CYS A 56 -2.203 5.813 -9.370 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.036 6.169 -12.054 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.621 5.068 -11.458 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.862 6.673 -12.119 1.00 0.00 H new ATOM 874 N THR A 57 -2.056 8.627 -12.098 1.00 0.00 N ATOM 875 CA THR A 57 -2.160 10.071 -11.925 1.00 0.00 C ATOM 876 C THR A 57 -3.216 10.657 -12.858 1.00 0.00 C ATOM 877 O THR A 57 -3.358 11.875 -12.964 1.00 0.00 O ATOM 878 CB THR A 57 -0.808 10.737 -12.186 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.850 11.507 -13.374 1.00 0.00 O ATOM 880 CG2 THR A 57 0.330 9.748 -12.321 1.00 0.00 C ATOM 0 H THR A 57 -2.044 8.318 -13.070 1.00 0.00 H new ATOM 0 HA THR A 57 -2.461 10.266 -10.896 1.00 0.00 H new ATOM 0 HB THR A 57 -0.622 11.364 -11.314 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.023 11.926 -13.523 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.260 10.286 -12.505 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.421 9.170 -11.401 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.130 9.074 -13.154 1.00 0.00 H new ATOM 888 N THR A 58 -3.955 9.781 -13.532 1.00 0.00 N ATOM 889 CA THR A 58 -4.999 10.213 -14.454 1.00 0.00 C ATOM 890 C THR A 58 -6.378 9.810 -13.942 1.00 0.00 C ATOM 891 O THR A 58 -6.529 8.789 -13.272 1.00 0.00 O ATOM 892 CB THR A 58 -4.761 9.614 -15.841 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.621 8.510 -16.065 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.339 9.140 -16.052 1.00 0.00 C ATOM 0 H THR A 58 -3.850 8.769 -13.457 1.00 0.00 H new ATOM 0 HA THR A 58 -4.962 11.300 -14.524 1.00 0.00 H new ATOM 0 HB THR A 58 -4.965 10.422 -16.544 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.316 7.745 -15.535 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.238 8.726 -17.055 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.654 9.980 -15.935 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.099 8.372 -15.317 1.00 0.00 H new ATOM 902 N ASN A 59 -7.381 10.622 -14.260 1.00 0.00 N ATOM 903 CA ASN A 59 -8.749 10.355 -13.832 1.00 0.00 C ATOM 904 C ASN A 59 -9.069 8.865 -13.912 1.00 0.00 C ATOM 905 O ASN A 59 -8.410 8.115 -14.632 1.00 0.00 O ATOM 906 CB ASN A 59 -9.738 11.146 -14.690 1.00 0.00 C ATOM 907 CG ASN A 59 -11.125 11.188 -14.082 1.00 0.00 C ATOM 908 OD1 ASN A 59 -11.216 10.885 -12.791 1.00 0.00 O flip ATOM 909 ND2 ASN A 59 -12.106 11.489 -14.763 1.00 0.00 N flip ATOM 0 H ASN A 59 -7.271 11.472 -14.814 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.843 10.671 -12.793 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.370 12.164 -14.819 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.793 10.699 -15.682 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -11.991 11.715 -15.751 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -13.033 11.513 -14.339 1.00 0.00 H new ATOM 916 N LEU A 60 -10.088 8.447 -13.168 1.00 0.00 N ATOM 917 CA LEU A 60 -10.502 7.049 -13.151 1.00 0.00 C ATOM 918 C LEU A 60 -9.449 6.159 -13.802 1.00 0.00 C ATOM 919 O LEU A 60 -9.741 5.419 -14.742 1.00 0.00 O ATOM 920 CB LEU A 60 -11.844 6.883 -13.868 1.00 0.00 C ATOM 921 CG LEU A 60 -12.960 7.802 -13.371 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.277 7.458 -14.051 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.098 7.702 -11.859 1.00 0.00 C ATOM 0 H LEU A 60 -10.643 9.058 -12.568 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.614 6.743 -12.111 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.694 7.061 -14.933 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.171 5.849 -13.761 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.700 8.829 -13.626 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.060 8.122 -13.685 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -14.173 7.580 -15.129 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.543 6.425 -13.827 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.897 8.363 -11.522 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.336 6.675 -11.582 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.160 7.997 -11.388 1.00 0.00 H new ATOM 935 N CYS A 61 -8.223 6.233 -13.294 1.00 0.00 N ATOM 936 CA CYS A 61 -7.127 5.432 -13.825 1.00 0.00 C ATOM 937 C CYS A 61 -7.166 4.017 -13.256 1.00 0.00 C ATOM 938 O CYS A 61 -6.344 3.172 -13.609 1.00 0.00 O ATOM 939 CB CYS A 61 -5.784 6.088 -13.500 1.00 0.00 C ATOM 940 SG CYS A 61 -4.513 5.856 -14.783 1.00 0.00 S ATOM 0 H CYS A 61 -7.964 6.839 -12.516 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.242 5.374 -14.907 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.941 7.156 -13.348 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.413 5.683 -12.559 1.00 0.00 H new ATOM 945 N ASN A 62 -8.128 3.766 -12.372 1.00 0.00 N ATOM 946 CA ASN A 62 -8.276 2.454 -11.753 1.00 0.00 C ATOM 947 C ASN A 62 -9.551 1.767 -12.231 1.00 0.00 C ATOM 948 O ASN A 62 -10.542 1.703 -11.505 1.00 0.00 O ATOM 949 CB ASN A 62 -8.293 2.585 -10.229 1.00 0.00 C ATOM 950 CG ASN A 62 -8.484 1.250 -9.536 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.128 0.201 -10.075 1.00 0.00 O ATOM 952 ND2 ASN A 62 -9.047 1.281 -8.335 1.00 0.00 N ATOM 0 H ASN A 62 -8.816 4.455 -12.069 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.423 1.842 -12.048 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -7.357 3.034 -9.895 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.095 3.262 -9.934 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.200 0.413 -7.821 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -9.327 2.172 -7.926 1.00 0.00 H new ATOM 959 N THR A 63 -9.517 1.255 -13.456 1.00 0.00 N ATOM 960 CA THR A 63 -10.671 0.573 -14.033 1.00 0.00 C ATOM 961 C THR A 63 -10.231 -0.595 -14.909 1.00 0.00 C ATOM 962 O THR A 63 -10.883 -0.831 -15.947 1.00 0.00 O ATOM 963 CB THR A 63 -11.511 1.554 -14.852 1.00 0.00 C ATOM 964 OG1 THR A 63 -10.678 2.413 -15.610 1.00 0.00 O ATOM 965 CG2 THR A 63 -12.415 2.420 -14.004 1.00 0.00 C ATOM 966 OXT THR A 63 -9.238 -1.262 -14.551 1.00 0.00 O ATOM 0 H THR A 63 -8.703 1.299 -14.069 1.00 0.00 H new ATOM 0 HA THR A 63 -11.277 0.181 -13.216 1.00 0.00 H new ATOM 0 HB THR A 63 -12.133 0.935 -15.499 1.00 0.00 H new ATOM 0 HG1 THR A 63 -10.565 3.262 -15.134 1.00 0.00 H new ATOM 0 HG21 THR A 63 -12.982 3.093 -14.647 1.00 0.00 H new ATOM 0 HG22 THR A 63 -13.103 1.788 -13.443 1.00 0.00 H new ATOM 0 HG23 THR A 63 -11.812 3.005 -13.310 1.00 0.00 H new