USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 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 48 THR OG1 : rot 130:sc= 0.506 USER MOD Set 1.2: A 50 ASN :FLIP amide:sc= -8.47! C(o=-18!,f=-8!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ -110:sc= 0.167 (180deg=0) USER MOD Set 2.2: A 52 TYR OH : rot 130:sc= -2.58! USER MOD Single : A 1 MET CE :methyl -111:sc= -12.9! (180deg=-15.2!) USER MOD Single : A 1 MET N :NH3+ 143:sc= 0.0611 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -89:sc= 1.18 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -30:sc= 0.602 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -6.46! C(o=-6.5!,f=-14!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0105 X(o=-0.011,f=-0.011) USER MOD Single : A 41 LYS NZ :NH3+ -154:sc= -0.0629 (180deg=-0.386) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.57 USER MOD Single : A 44 THR OG1 : rot -53:sc= 0.185 USER MOD Single : A 53 ASN :FLIP amide:sc= -11.4! C(o=-12!,f=-11!) USER MOD Single : A 54 LYS NZ :NH3+ -152:sc= -0.168 (180deg=-0.735) USER MOD Single : A 57 THR OG1 : rot 53:sc= 1 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 59 ASN :FLIP amide:sc= -1.7 F(o=-8.1!,f=-1.7) USER MOD Single : A 62 ASN : amide:sc= -5.89! C(o=-5.9!,f=-11!) USER MOD Single : A 63 THR OG1 : rot -60:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.261 14.541 -8.854 1.00 0.00 N ATOM 2 CA MET A 1 -9.537 13.448 -9.823 1.00 0.00 C ATOM 3 C MET A 1 -10.425 12.374 -9.203 1.00 0.00 C ATOM 4 O MET A 1 -10.594 12.321 -7.985 1.00 0.00 O ATOM 5 CB MET A 1 -8.203 12.842 -10.264 1.00 0.00 C ATOM 6 CG MET A 1 -8.355 11.595 -11.120 1.00 0.00 C ATOM 7 SD MET A 1 -8.723 10.124 -10.144 1.00 0.00 S ATOM 8 CE MET A 1 -7.203 9.951 -9.211 1.00 0.00 C ATOM 0 H1 MET A 1 -8.285 14.877 -8.978 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.921 15.327 -9.020 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.384 14.185 -7.885 1.00 0.00 H new ATOM 0 HA MET A 1 -10.068 13.856 -10.683 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.641 13.590 -10.823 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.615 12.596 -9.380 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.152 11.753 -11.847 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.437 11.432 -11.684 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.667 9.065 -9.550 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.580 10.833 -9.363 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.436 9.850 -8.151 1.00 0.00 H new ATOM 20 N GLU A 2 -10.992 11.520 -10.050 1.00 0.00 N ATOM 21 CA GLU A 2 -11.865 10.448 -9.584 1.00 0.00 C ATOM 22 C GLU A 2 -11.196 9.086 -9.753 1.00 0.00 C ATOM 23 O GLU A 2 -10.644 8.781 -10.810 1.00 0.00 O ATOM 24 CB GLU A 2 -13.191 10.475 -10.346 1.00 0.00 C ATOM 25 CG GLU A 2 -14.299 11.209 -9.609 1.00 0.00 C ATOM 26 CD GLU A 2 -14.034 12.698 -9.491 1.00 0.00 C ATOM 27 OE1 GLU A 2 -12.975 13.152 -9.974 1.00 0.00 O ATOM 28 OE2 GLU A 2 -14.885 13.409 -8.917 1.00 0.00 O ATOM 0 H GLU A 2 -10.863 11.549 -11.061 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.059 10.608 -8.523 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.034 10.949 -11.315 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.511 9.451 -10.540 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.243 11.052 -10.130 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.411 10.783 -8.612 1.00 0.00 H new ATOM 35 N CYS A 3 -11.252 8.274 -8.702 1.00 0.00 N ATOM 36 CA CYS A 3 -10.653 6.943 -8.732 1.00 0.00 C ATOM 37 C CYS A 3 -11.725 5.865 -8.855 1.00 0.00 C ATOM 38 O CYS A 3 -12.917 6.166 -8.931 1.00 0.00 O ATOM 39 CB CYS A 3 -9.821 6.708 -7.469 1.00 0.00 C ATOM 40 SG CYS A 3 -8.154 7.442 -7.527 1.00 0.00 S ATOM 0 H CYS A 3 -11.705 8.513 -7.820 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.003 6.884 -9.605 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.357 7.118 -6.613 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.728 5.635 -7.303 1.00 0.00 H new ATOM 45 N TYR A 4 -11.293 4.608 -8.875 1.00 0.00 N ATOM 46 CA TYR A 4 -12.212 3.482 -8.988 1.00 0.00 C ATOM 47 C TYR A 4 -11.935 2.447 -7.902 1.00 0.00 C ATOM 48 O TYR A 4 -10.917 1.757 -7.933 1.00 0.00 O ATOM 49 CB TYR A 4 -12.088 2.835 -10.368 1.00 0.00 C ATOM 50 CG TYR A 4 -13.374 2.851 -11.164 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.059 4.039 -11.387 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.902 1.679 -11.691 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.235 4.058 -12.113 1.00 0.00 C ATOM 54 CE2 TYR A 4 -15.076 1.691 -12.419 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.739 2.882 -12.627 1.00 0.00 C ATOM 56 OH TYR A 4 -16.909 2.897 -13.351 1.00 0.00 O ATOM 0 H TYR A 4 -10.310 4.344 -8.814 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.228 3.856 -8.859 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.314 3.353 -10.934 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.758 1.803 -10.248 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.666 4.962 -10.987 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.387 0.744 -11.529 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.757 4.989 -12.277 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.473 0.772 -12.823 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.125 1.987 -13.642 1.00 0.00 H new ATOM 66 N ARG A 5 -12.847 2.349 -6.940 1.00 0.00 N ATOM 67 CA ARG A 5 -12.700 1.401 -5.842 1.00 0.00 C ATOM 68 C ARG A 5 -13.762 0.309 -5.912 1.00 0.00 C ATOM 69 O ARG A 5 -14.768 0.450 -6.607 1.00 0.00 O ATOM 70 CB ARG A 5 -12.792 2.129 -4.499 1.00 0.00 C ATOM 71 CG ARG A 5 -13.464 3.489 -4.591 1.00 0.00 C ATOM 72 CD ARG A 5 -14.675 3.576 -3.677 1.00 0.00 C ATOM 73 NE ARG A 5 -15.167 4.945 -3.550 1.00 0.00 N ATOM 74 CZ ARG A 5 -16.096 5.315 -2.675 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.632 4.421 -1.855 1.00 0.00 N ATOM 76 NH2 ARG A 5 -16.491 6.581 -2.619 1.00 0.00 N ATOM 0 H ARG A 5 -13.695 2.914 -6.899 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.720 0.933 -5.932 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.344 1.507 -3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.788 2.255 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.749 4.268 -4.325 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.770 3.676 -5.620 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.470 2.940 -4.067 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.413 3.192 -2.691 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.776 5.657 -4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.331 3.447 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.345 4.707 -1.184 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.081 7.271 -3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.204 6.863 -1.947 1.00 0.00 H new ATOM 90 N CYS A 6 -13.531 -0.779 -5.184 1.00 0.00 N ATOM 91 CA CYS A 6 -14.468 -1.897 -5.159 1.00 0.00 C ATOM 92 C CYS A 6 -15.301 -1.872 -3.881 1.00 0.00 C ATOM 93 O CYS A 6 -14.762 -1.909 -2.775 1.00 0.00 O ATOM 94 CB CYS A 6 -13.715 -3.224 -5.267 1.00 0.00 C ATOM 95 SG CYS A 6 -14.732 -4.607 -5.878 1.00 0.00 S ATOM 0 H CYS A 6 -12.703 -0.910 -4.603 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.138 -1.800 -6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.862 -3.092 -5.932 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.317 -3.485 -4.286 1.00 0.00 H new ATOM 100 N GLY A 7 -16.620 -1.807 -4.042 1.00 0.00 N ATOM 101 CA GLY A 7 -17.506 -1.776 -2.894 1.00 0.00 C ATOM 102 C GLY A 7 -17.718 -3.146 -2.283 1.00 0.00 C ATOM 103 O GLY A 7 -16.912 -4.055 -2.485 1.00 0.00 O ATOM 0 H GLY A 7 -17.090 -1.775 -4.947 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.094 -1.106 -2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.469 -1.363 -3.194 1.00 0.00 H new ATOM 107 N VAL A 8 -18.805 -3.295 -1.534 1.00 0.00 N ATOM 108 CA VAL A 8 -19.124 -4.564 -0.891 1.00 0.00 C ATOM 109 C VAL A 8 -19.362 -5.661 -1.923 1.00 0.00 C ATOM 110 O VAL A 8 -18.746 -6.725 -1.867 1.00 0.00 O ATOM 111 CB VAL A 8 -20.370 -4.440 0.007 1.00 0.00 C ATOM 112 CG1 VAL A 8 -21.530 -3.842 -0.772 1.00 0.00 C ATOM 113 CG2 VAL A 8 -20.747 -5.795 0.587 1.00 0.00 C ATOM 0 H VAL A 8 -19.481 -2.552 -1.357 1.00 0.00 H new ATOM 0 HA VAL A 8 -18.265 -4.830 -0.275 1.00 0.00 H new ATOM 0 HB VAL A 8 -20.135 -3.771 0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -22.402 -3.762 -0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -21.254 -2.851 -1.133 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.768 -4.484 -1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -21.629 -5.688 1.218 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -20.964 -6.490 -0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -19.919 -6.179 1.183 1.00 0.00 H new ATOM 123 N SER A 9 -20.262 -5.394 -2.864 1.00 0.00 N ATOM 124 CA SER A 9 -20.582 -6.359 -3.910 1.00 0.00 C ATOM 125 C SER A 9 -20.299 -5.777 -5.291 1.00 0.00 C ATOM 126 O SER A 9 -20.433 -6.464 -6.305 1.00 0.00 O ATOM 127 CB SER A 9 -22.049 -6.781 -3.811 1.00 0.00 C ATOM 128 OG SER A 9 -22.181 -8.190 -3.877 1.00 0.00 O ATOM 0 H SER A 9 -20.782 -4.519 -2.924 1.00 0.00 H new ATOM 0 HA SER A 9 -19.949 -7.235 -3.769 1.00 0.00 H new ATOM 0 HB2 SER A 9 -22.473 -6.417 -2.875 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.618 -6.321 -4.619 1.00 0.00 H new ATOM 0 HG SER A 9 -23.128 -8.433 -3.810 1.00 0.00 H new ATOM 134 N GLY A 10 -19.907 -4.508 -5.324 1.00 0.00 N ATOM 135 CA GLY A 10 -19.611 -3.856 -6.587 1.00 0.00 C ATOM 136 C GLY A 10 -18.143 -3.506 -6.729 1.00 0.00 C ATOM 137 O GLY A 10 -17.449 -3.295 -5.733 1.00 0.00 O ATOM 0 H GLY A 10 -19.789 -3.919 -4.500 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.906 -4.510 -7.408 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.208 -2.948 -6.672 1.00 0.00 H new ATOM 141 N CYS A 11 -17.669 -3.443 -7.968 1.00 0.00 N ATOM 142 CA CYS A 11 -16.274 -3.115 -8.237 1.00 0.00 C ATOM 143 C CYS A 11 -16.168 -1.957 -9.224 1.00 0.00 C ATOM 144 O CYS A 11 -15.097 -1.691 -9.771 1.00 0.00 O ATOM 145 CB CYS A 11 -15.539 -4.339 -8.790 1.00 0.00 C ATOM 146 SG CYS A 11 -14.106 -4.858 -7.793 1.00 0.00 S ATOM 0 H CYS A 11 -18.230 -3.615 -8.802 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.810 -2.813 -7.298 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -16.241 -5.170 -8.859 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.203 -4.121 -9.804 1.00 0.00 H new ATOM 151 N HIS A 12 -17.284 -1.272 -9.449 1.00 0.00 N ATOM 152 CA HIS A 12 -17.317 -0.146 -10.372 1.00 0.00 C ATOM 153 C HIS A 12 -17.768 1.129 -9.665 1.00 0.00 C ATOM 154 O HIS A 12 -18.684 1.812 -10.122 1.00 0.00 O ATOM 155 CB HIS A 12 -18.253 -0.452 -11.540 1.00 0.00 C ATOM 156 CG HIS A 12 -18.030 -1.804 -12.144 1.00 0.00 C ATOM 157 ND1 HIS A 12 -19.036 -2.736 -12.297 1.00 0.00 N ATOM 158 CD2 HIS A 12 -16.908 -2.381 -12.636 1.00 0.00 C ATOM 159 CE1 HIS A 12 -18.542 -3.827 -12.854 1.00 0.00 C ATOM 160 NE2 HIS A 12 -17.253 -3.637 -13.070 1.00 0.00 N ATOM 0 H HIS A 12 -18.178 -1.478 -9.004 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.307 0.011 -10.751 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.285 -0.382 -11.197 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.121 0.308 -12.310 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -15.925 -1.936 -12.679 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -19.098 -4.722 -13.092 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -16.617 -4.314 -13.491 1.00 0.00 H new ATOM 169 N LEU A 13 -17.121 1.441 -8.547 1.00 0.00 N ATOM 170 CA LEU A 13 -17.453 2.625 -7.775 1.00 0.00 C ATOM 171 C LEU A 13 -16.483 3.762 -8.076 1.00 0.00 C ATOM 172 O LEU A 13 -15.269 3.608 -7.940 1.00 0.00 O ATOM 173 CB LEU A 13 -17.418 2.291 -6.287 1.00 0.00 C ATOM 174 CG LEU A 13 -18.410 1.217 -5.842 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.734 -0.143 -5.790 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.008 1.571 -4.488 1.00 0.00 C ATOM 0 H LEU A 13 -16.360 0.885 -8.157 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.455 2.951 -8.053 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.411 1.964 -6.027 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.614 3.202 -5.721 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.218 1.170 -6.572 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.455 -0.896 -5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.355 -0.399 -6.780 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.906 -0.111 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.712 0.795 -4.187 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.212 1.646 -3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.529 2.526 -4.559 1.00 0.00 H new ATOM 188 N LYS A 14 -17.025 4.904 -8.487 1.00 0.00 N ATOM 189 CA LYS A 14 -16.212 6.065 -8.809 1.00 0.00 C ATOM 190 C LYS A 14 -16.199 7.057 -7.649 1.00 0.00 C ATOM 191 O LYS A 14 -17.207 7.702 -7.361 1.00 0.00 O ATOM 192 CB LYS A 14 -16.749 6.744 -10.067 1.00 0.00 C ATOM 193 CG LYS A 14 -16.787 8.258 -9.970 1.00 0.00 C ATOM 194 CD LYS A 14 -17.956 8.839 -10.748 1.00 0.00 C ATOM 195 CE LYS A 14 -17.649 8.922 -12.235 1.00 0.00 C ATOM 196 NZ LYS A 14 -17.245 10.295 -12.643 1.00 0.00 N ATOM 0 H LYS A 14 -18.028 5.047 -8.604 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.190 5.730 -8.988 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.129 6.458 -10.917 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.755 6.376 -10.268 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -16.862 8.554 -8.924 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -15.854 8.671 -10.352 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -18.841 8.222 -10.592 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.190 9.833 -10.367 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -16.851 8.221 -12.481 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.527 8.618 -12.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -17.044 10.309 -13.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -18.016 10.961 -12.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -16.392 10.576 -12.119 1.00 0.00 H new ATOM 210 N ILE A 15 -15.053 7.170 -6.987 1.00 0.00 N ATOM 211 CA ILE A 15 -14.911 8.081 -5.858 1.00 0.00 C ATOM 212 C ILE A 15 -14.215 9.373 -6.275 1.00 0.00 C ATOM 213 O ILE A 15 -13.509 9.413 -7.283 1.00 0.00 O ATOM 214 CB ILE A 15 -14.119 7.430 -4.708 1.00 0.00 C ATOM 215 CG1 ILE A 15 -13.335 8.490 -3.931 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.182 6.362 -5.250 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.791 8.649 -2.497 1.00 0.00 C ATOM 0 H ILE A 15 -14.210 6.642 -7.213 1.00 0.00 H new ATOM 0 HA ILE A 15 -15.918 8.312 -5.510 1.00 0.00 H new ATOM 0 HB ILE A 15 -14.824 6.956 -4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -12.277 8.227 -3.940 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -13.430 9.448 -4.442 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.629 5.911 -4.426 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.763 5.594 -5.761 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.482 6.815 -5.952 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.191 9.417 -2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.841 8.942 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -13.670 7.703 -1.970 1.00 0.00 H new ATOM 229 N THR A 16 -14.417 10.427 -5.491 1.00 0.00 N ATOM 230 CA THR A 16 -13.808 11.720 -5.776 1.00 0.00 C ATOM 231 C THR A 16 -12.754 12.066 -4.729 1.00 0.00 C ATOM 232 O THR A 16 -13.047 12.127 -3.535 1.00 0.00 O ATOM 233 CB THR A 16 -14.877 12.814 -5.820 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.968 12.415 -6.630 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.363 14.131 -6.359 1.00 0.00 C ATOM 0 H THR A 16 -14.998 10.410 -4.653 1.00 0.00 H new ATOM 0 HA THR A 16 -13.322 11.658 -6.750 1.00 0.00 H new ATOM 0 HB THR A 16 -15.185 12.959 -4.785 1.00 0.00 H new ATOM 0 HG1 THR A 16 -15.801 12.681 -7.558 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.171 14.863 -6.363 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.551 14.491 -5.727 1.00 0.00 H new ATOM 0 HG23 THR A 16 -13.996 13.990 -7.376 1.00 0.00 H new ATOM 243 N CYS A 17 -11.527 12.289 -5.186 1.00 0.00 N ATOM 244 CA CYS A 17 -10.427 12.626 -4.290 1.00 0.00 C ATOM 245 C CYS A 17 -10.335 14.134 -4.079 1.00 0.00 C ATOM 246 O CYS A 17 -10.788 14.917 -4.915 1.00 0.00 O ATOM 247 CB CYS A 17 -9.106 12.099 -4.853 1.00 0.00 C ATOM 248 SG CYS A 17 -9.304 10.882 -6.194 1.00 0.00 S ATOM 0 H CYS A 17 -11.269 12.243 -6.172 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.621 12.155 -3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.520 12.940 -5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.534 11.643 -4.044 1.00 0.00 H new ATOM 253 N SER A 18 -9.748 14.534 -2.956 1.00 0.00 N ATOM 254 CA SER A 18 -9.595 15.947 -2.635 1.00 0.00 C ATOM 255 C SER A 18 -8.170 16.415 -2.914 1.00 0.00 C ATOM 256 O SER A 18 -7.239 15.611 -2.952 1.00 0.00 O ATOM 257 CB SER A 18 -9.950 16.200 -1.169 1.00 0.00 C ATOM 258 OG SER A 18 -11.096 15.460 -0.787 1.00 0.00 O ATOM 0 H SER A 18 -9.370 13.899 -2.253 1.00 0.00 H new ATOM 0 HA SER A 18 -10.276 16.515 -3.269 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.107 15.925 -0.535 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.132 17.264 -1.014 1.00 0.00 H new ATOM 0 HG SER A 18 -11.301 15.638 0.155 1.00 0.00 H new ATOM 264 N ALA A 19 -8.007 17.719 -3.106 1.00 0.00 N ATOM 265 CA ALA A 19 -6.695 18.291 -3.380 1.00 0.00 C ATOM 266 C ALA A 19 -5.591 17.436 -2.772 1.00 0.00 C ATOM 267 O ALA A 19 -4.533 17.250 -3.373 1.00 0.00 O ATOM 268 CB ALA A 19 -6.617 19.714 -2.849 1.00 0.00 C ATOM 0 H ALA A 19 -8.767 18.399 -3.077 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.552 18.312 -4.460 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.631 20.128 -3.061 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.379 20.325 -3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.785 19.710 -1.772 1.00 0.00 H new ATOM 274 N GLU A 20 -5.845 16.916 -1.576 1.00 0.00 N ATOM 275 CA GLU A 20 -4.884 16.080 -0.882 1.00 0.00 C ATOM 276 C GLU A 20 -4.601 14.804 -1.671 1.00 0.00 C ATOM 277 O GLU A 20 -3.447 14.479 -1.951 1.00 0.00 O ATOM 278 CB GLU A 20 -5.418 15.734 0.504 1.00 0.00 C ATOM 279 CG GLU A 20 -6.803 16.294 0.779 1.00 0.00 C ATOM 280 CD GLU A 20 -7.384 15.798 2.087 1.00 0.00 C ATOM 281 OE1 GLU A 20 -6.975 16.309 3.151 1.00 0.00 O ATOM 282 OE2 GLU A 20 -8.249 14.898 2.050 1.00 0.00 O ATOM 0 H GLU A 20 -6.717 17.063 -1.067 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.948 16.630 -0.784 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.445 14.650 0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.726 16.113 1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.753 17.383 0.798 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.470 16.019 -0.038 1.00 0.00 H new ATOM 289 N GLU A 21 -5.662 14.087 -2.024 1.00 0.00 N ATOM 290 CA GLU A 21 -5.532 12.849 -2.780 1.00 0.00 C ATOM 291 C GLU A 21 -5.921 13.059 -4.240 1.00 0.00 C ATOM 292 O GLU A 21 -7.044 13.464 -4.541 1.00 0.00 O ATOM 293 CB GLU A 21 -6.406 11.758 -2.159 1.00 0.00 C ATOM 294 CG GLU A 21 -6.845 12.067 -0.736 1.00 0.00 C ATOM 295 CD GLU A 21 -8.300 12.483 -0.654 1.00 0.00 C ATOM 296 OE1 GLU A 21 -9.178 11.612 -0.826 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.563 13.680 -0.414 1.00 0.00 O ATOM 0 H GLU A 21 -6.623 14.343 -1.798 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.488 12.536 -2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.290 11.615 -2.780 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.857 10.817 -2.165 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.686 11.188 -0.111 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.220 12.863 -0.331 1.00 0.00 H new ATOM 304 N THR A 22 -4.986 12.781 -5.142 1.00 0.00 N ATOM 305 CA THR A 22 -5.232 12.941 -6.572 1.00 0.00 C ATOM 306 C THR A 22 -4.717 11.736 -7.352 1.00 0.00 C ATOM 307 O THR A 22 -4.818 11.689 -8.577 1.00 0.00 O ATOM 308 CB THR A 22 -4.565 14.218 -7.084 1.00 0.00 C ATOM 309 OG1 THR A 22 -4.920 14.462 -8.434 1.00 0.00 O ATOM 310 CG2 THR A 22 -3.055 14.178 -7.006 1.00 0.00 C ATOM 0 H THR A 22 -4.052 12.444 -4.910 1.00 0.00 H new ATOM 0 HA THR A 22 -6.309 13.015 -6.724 1.00 0.00 H new ATOM 0 HB THR A 22 -4.924 15.013 -6.431 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.091 13.610 -8.887 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.646 15.115 -7.385 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.748 14.041 -5.969 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.681 13.349 -7.608 1.00 0.00 H new ATOM 318 N PHE A 23 -4.162 10.765 -6.634 1.00 0.00 N ATOM 319 CA PHE A 23 -3.629 9.562 -7.258 1.00 0.00 C ATOM 320 C PHE A 23 -4.602 8.395 -7.119 1.00 0.00 C ATOM 321 O PHE A 23 -5.440 8.375 -6.217 1.00 0.00 O ATOM 322 CB PHE A 23 -2.285 9.198 -6.627 1.00 0.00 C ATOM 323 CG PHE A 23 -1.107 9.820 -7.322 1.00 0.00 C ATOM 324 CD1 PHE A 23 -1.211 11.073 -7.902 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.105 9.151 -7.392 1.00 0.00 C ATOM 326 CE1 PHE A 23 -0.129 11.648 -8.542 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.190 9.720 -8.030 1.00 0.00 C ATOM 328 CZ PHE A 23 1.073 10.971 -8.605 1.00 0.00 C ATOM 0 H PHE A 23 -4.070 10.789 -5.618 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.487 9.763 -8.320 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.287 9.510 -5.583 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.171 8.114 -6.635 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.148 11.607 -7.854 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.202 8.174 -6.943 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.224 12.625 -8.992 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.128 9.188 -8.079 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.920 11.419 -9.103 1.00 0.00 H new ATOM 338 N CYS A 24 -4.483 7.424 -8.019 1.00 0.00 N ATOM 339 CA CYS A 24 -5.348 6.250 -8.000 1.00 0.00 C ATOM 340 C CYS A 24 -4.536 4.986 -7.736 1.00 0.00 C ATOM 341 O CYS A 24 -3.859 4.474 -8.627 1.00 0.00 O ATOM 342 CB CYS A 24 -6.098 6.121 -9.327 1.00 0.00 C ATOM 343 SG CYS A 24 -7.575 7.180 -9.454 1.00 0.00 S ATOM 0 H CYS A 24 -3.795 7.427 -8.772 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.072 6.373 -7.194 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.417 6.367 -10.142 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.397 5.082 -9.463 1.00 0.00 H new ATOM 348 N TYR A 25 -4.606 4.487 -6.506 1.00 0.00 N ATOM 349 CA TYR A 25 -3.875 3.285 -6.126 1.00 0.00 C ATOM 350 C TYR A 25 -4.787 2.063 -6.139 1.00 0.00 C ATOM 351 O TYR A 25 -5.829 2.045 -5.483 1.00 0.00 O ATOM 352 CB TYR A 25 -3.254 3.458 -4.739 1.00 0.00 C ATOM 353 CG TYR A 25 -4.222 3.202 -3.604 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.403 3.926 -3.498 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.954 2.238 -2.641 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.289 3.695 -2.463 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.836 2.002 -1.604 1.00 0.00 C ATOM 358 CZ TYR A 25 -6.001 2.733 -1.519 1.00 0.00 C ATOM 359 OH TYR A 25 -6.882 2.500 -0.488 1.00 0.00 O ATOM 0 H TYR A 25 -5.162 4.897 -5.756 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.081 3.129 -6.856 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.407 2.779 -4.643 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.862 4.471 -4.650 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.632 4.681 -4.236 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.042 1.664 -2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.203 4.266 -2.394 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.613 1.248 -0.863 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.530 1.790 0.089 1.00 0.00 H new ATOM 369 N LYS A 26 -4.385 1.041 -6.887 1.00 0.00 N ATOM 370 CA LYS A 26 -5.163 -0.188 -6.986 1.00 0.00 C ATOM 371 C LYS A 26 -4.313 -1.397 -6.604 1.00 0.00 C ATOM 372 O LYS A 26 -3.554 -1.917 -7.422 1.00 0.00 O ATOM 373 CB LYS A 26 -5.710 -0.360 -8.404 1.00 0.00 C ATOM 374 CG LYS A 26 -4.802 0.215 -9.479 1.00 0.00 C ATOM 375 CD LYS A 26 -5.117 -0.372 -10.845 1.00 0.00 C ATOM 376 CE LYS A 26 -4.588 -1.791 -10.977 1.00 0.00 C ATOM 377 NZ LYS A 26 -5.033 -2.433 -12.245 1.00 0.00 N ATOM 0 H LYS A 26 -3.524 1.040 -7.434 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.000 -0.118 -6.291 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.864 -1.421 -8.599 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.686 0.121 -8.469 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.916 1.299 -9.512 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.762 0.012 -9.225 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.195 -0.368 -11.004 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.678 0.255 -11.621 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.499 -1.777 -10.940 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.929 -2.386 -10.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.723 -3.182 -12.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.475 -1.719 -12.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.212 -2.847 -12.731 1.00 0.00 H new ATOM 391 N TRP A 27 -4.445 -1.836 -5.358 1.00 0.00 N ATOM 392 CA TRP A 27 -3.687 -2.981 -4.866 1.00 0.00 C ATOM 393 C TRP A 27 -4.573 -4.218 -4.760 1.00 0.00 C ATOM 394 O TRP A 27 -5.766 -4.117 -4.475 1.00 0.00 O ATOM 395 CB TRP A 27 -3.072 -2.657 -3.504 1.00 0.00 C ATOM 396 CG TRP A 27 -2.660 -3.871 -2.729 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.455 -4.507 -2.785 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.453 -4.593 -1.779 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.447 -5.582 -1.929 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.662 -5.655 -1.300 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.753 -4.446 -1.287 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.129 -6.563 -0.353 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.215 -5.348 -0.348 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.405 -6.394 0.111 1.00 0.00 C ATOM 0 H TRP A 27 -5.070 -1.417 -4.669 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.889 -3.193 -5.578 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.202 -2.017 -3.650 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.792 -2.087 -2.916 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.627 -4.209 -3.411 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.665 -6.221 -1.785 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.385 -3.642 -1.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.507 -7.371 0.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.218 -5.245 0.039 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.796 -7.082 0.847 1.00 0.00 H new ATOM 415 N LEU A 28 -3.982 -5.387 -4.991 1.00 0.00 N ATOM 416 CA LEU A 28 -4.720 -6.643 -4.921 1.00 0.00 C ATOM 417 C LEU A 28 -3.925 -7.705 -4.167 1.00 0.00 C ATOM 418 O LEU A 28 -2.713 -7.832 -4.346 1.00 0.00 O ATOM 419 CB LEU A 28 -5.056 -7.144 -6.328 1.00 0.00 C ATOM 420 CG LEU A 28 -5.854 -8.448 -6.376 1.00 0.00 C ATOM 421 CD1 LEU A 28 -7.082 -8.356 -5.485 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.255 -8.774 -7.807 1.00 0.00 C ATOM 0 H LEU A 28 -2.995 -5.490 -5.228 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.647 -6.457 -4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.621 -6.370 -6.848 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.126 -7.284 -6.879 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.221 -9.253 -6.004 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.637 -9.293 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.772 -8.169 -4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.719 -7.540 -5.826 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.822 -9.705 -7.823 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.871 -7.967 -8.205 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.360 -8.884 -8.420 1.00 0.00 H new ATOM 434 N ASN A 29 -4.616 -8.465 -3.324 1.00 0.00 N ATOM 435 CA ASN A 29 -3.979 -9.517 -2.540 1.00 0.00 C ATOM 436 C ASN A 29 -4.516 -10.890 -2.931 1.00 0.00 C ATOM 437 O ASN A 29 -5.663 -11.226 -2.636 1.00 0.00 O ATOM 438 CB ASN A 29 -4.210 -9.278 -1.047 1.00 0.00 C ATOM 439 CG ASN A 29 -3.255 -10.075 -0.179 1.00 0.00 C ATOM 440 OD1 ASN A 29 -3.566 -11.188 0.244 1.00 0.00 O ATOM 441 ND2 ASN A 29 -2.086 -9.507 0.091 1.00 0.00 N ATOM 0 H ASN A 29 -5.619 -8.372 -3.166 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.909 -9.491 -2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.094 -8.216 -0.830 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.236 -9.545 -0.794 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.403 -9.995 0.671 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.870 -8.582 -0.281 1.00 0.00 H new ATOM 448 N LYS A 30 -3.678 -11.680 -3.594 1.00 0.00 N ATOM 449 CA LYS A 30 -4.067 -13.017 -4.023 1.00 0.00 C ATOM 450 C LYS A 30 -3.946 -14.010 -2.871 1.00 0.00 C ATOM 451 O LYS A 30 -3.798 -15.213 -3.089 1.00 0.00 O ATOM 452 CB LYS A 30 -3.193 -13.469 -5.194 1.00 0.00 C ATOM 453 CG LYS A 30 -3.763 -13.104 -6.556 1.00 0.00 C ATOM 454 CD LYS A 30 -3.218 -14.010 -7.648 1.00 0.00 C ATOM 455 CE LYS A 30 -3.646 -15.453 -7.440 1.00 0.00 C ATOM 456 NZ LYS A 30 -3.357 -16.296 -8.634 1.00 0.00 N ATOM 0 H LYS A 30 -2.725 -11.417 -3.846 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.108 -12.984 -4.345 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.204 -13.022 -5.092 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.062 -14.550 -5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.850 -13.179 -6.529 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.520 -12.067 -6.787 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.569 -13.662 -8.620 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.130 -13.951 -7.662 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.129 -15.863 -6.572 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.713 -15.487 -7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.664 -17.273 -8.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.870 -15.920 -9.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.335 -16.284 -8.828 1.00 0.00 H new ATOM 470 N ILE A 31 -4.006 -13.498 -1.646 1.00 0.00 N ATOM 471 CA ILE A 31 -3.899 -14.341 -0.462 1.00 0.00 C ATOM 472 C ILE A 31 -5.043 -14.076 0.512 1.00 0.00 C ATOM 473 O ILE A 31 -5.543 -14.995 1.162 1.00 0.00 O ATOM 474 CB ILE A 31 -2.561 -14.116 0.268 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.389 -14.433 -0.662 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.493 -14.969 1.525 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.071 -15.910 -0.753 1.00 0.00 C ATOM 0 H ILE A 31 -4.128 -12.505 -1.448 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.951 -15.374 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.495 -13.068 0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.615 -14.056 -1.660 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.504 -13.900 -0.313 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.542 -14.799 2.029 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.311 -14.699 2.193 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.577 -16.022 1.255 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.230 -16.060 -1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.813 -16.288 0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.941 -16.447 -1.131 1.00 0.00 H new ATOM 489 N SER A 32 -5.452 -12.816 0.612 1.00 0.00 N ATOM 490 CA SER A 32 -6.536 -12.434 1.510 1.00 0.00 C ATOM 491 C SER A 32 -7.726 -11.883 0.731 1.00 0.00 C ATOM 492 O SER A 32 -8.788 -11.627 1.300 1.00 0.00 O ATOM 493 CB SER A 32 -6.046 -11.391 2.518 1.00 0.00 C ATOM 494 OG SER A 32 -5.958 -11.942 3.821 1.00 0.00 O ATOM 0 H SER A 32 -5.050 -12.042 0.083 1.00 0.00 H new ATOM 0 HA SER A 32 -6.860 -13.327 2.045 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.069 -11.016 2.212 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.727 -10.540 2.525 1.00 0.00 H new ATOM 0 HG SER A 32 -5.641 -11.256 4.445 1.00 0.00 H new ATOM 500 N ASN A 33 -7.543 -11.699 -0.572 1.00 0.00 N ATOM 501 CA ASN A 33 -8.605 -11.177 -1.424 1.00 0.00 C ATOM 502 C ASN A 33 -8.833 -9.692 -1.158 1.00 0.00 C ATOM 503 O ASN A 33 -9.813 -9.111 -1.624 1.00 0.00 O ATOM 504 CB ASN A 33 -9.902 -11.952 -1.192 1.00 0.00 C ATOM 505 CG ASN A 33 -10.832 -11.898 -2.389 1.00 0.00 C ATOM 506 OD1 ASN A 33 -11.800 -11.140 -2.404 1.00 0.00 O ATOM 507 ND2 ASN A 33 -10.538 -12.704 -3.402 1.00 0.00 N ATOM 0 H ASN A 33 -6.671 -11.903 -1.060 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.297 -11.301 -2.462 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.665 -12.992 -0.967 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.414 -11.545 -0.320 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.126 -12.710 -4.236 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.724 -13.317 -3.347 1.00 0.00 H new ATOM 514 N GLU A 34 -7.921 -9.086 -0.406 1.00 0.00 N ATOM 515 CA GLU A 34 -8.022 -7.669 -0.077 1.00 0.00 C ATOM 516 C GLU A 34 -7.696 -6.810 -1.293 1.00 0.00 C ATOM 517 O GLU A 34 -6.900 -7.201 -2.145 1.00 0.00 O ATOM 518 CB GLU A 34 -7.076 -7.322 1.075 1.00 0.00 C ATOM 519 CG GLU A 34 -7.791 -7.014 2.380 1.00 0.00 C ATOM 520 CD GLU A 34 -7.528 -8.056 3.449 1.00 0.00 C ATOM 521 OE1 GLU A 34 -7.733 -9.257 3.172 1.00 0.00 O ATOM 522 OE2 GLU A 34 -7.116 -7.672 4.564 1.00 0.00 O ATOM 0 H GLU A 34 -7.104 -9.553 -0.013 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.047 -7.463 0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -6.391 -8.154 1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.471 -6.461 0.790 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.471 -6.037 2.743 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.863 -6.950 2.196 1.00 0.00 H new ATOM 529 N ARG A 35 -8.314 -5.637 -1.371 1.00 0.00 N ATOM 530 CA ARG A 35 -8.083 -4.729 -2.485 1.00 0.00 C ATOM 531 C ARG A 35 -8.006 -3.286 -2.002 1.00 0.00 C ATOM 532 O ARG A 35 -8.976 -2.747 -1.469 1.00 0.00 O ATOM 533 CB ARG A 35 -9.193 -4.870 -3.528 1.00 0.00 C ATOM 534 CG ARG A 35 -10.228 -5.925 -3.174 1.00 0.00 C ATOM 535 CD ARG A 35 -10.603 -6.766 -4.384 1.00 0.00 C ATOM 536 NE ARG A 35 -9.786 -6.443 -5.550 1.00 0.00 N ATOM 537 CZ ARG A 35 -9.689 -7.225 -6.620 1.00 0.00 C ATOM 538 NH1 ARG A 35 -10.356 -8.370 -6.671 1.00 0.00 N ATOM 539 NH2 ARG A 35 -8.924 -6.862 -7.642 1.00 0.00 N ATOM 0 H ARG A 35 -8.978 -5.294 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.130 -4.993 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.692 -3.909 -3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.746 -5.119 -4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.837 -6.571 -2.388 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.120 -5.442 -2.775 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.487 -7.822 -4.141 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.655 -6.608 -4.623 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.261 -5.569 -5.543 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.945 -8.652 -5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.280 -8.968 -7.494 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.410 -5.982 -7.607 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.850 -7.463 -8.463 1.00 0.00 H new ATOM 553 N TRP A 36 -6.846 -2.665 -2.189 1.00 0.00 N ATOM 554 CA TRP A 36 -6.647 -1.284 -1.770 1.00 0.00 C ATOM 555 C TRP A 36 -6.791 -0.334 -2.954 1.00 0.00 C ATOM 556 O TRP A 36 -5.807 0.227 -3.437 1.00 0.00 O ATOM 557 CB TRP A 36 -5.271 -1.117 -1.123 1.00 0.00 C ATOM 558 CG TRP A 36 -5.216 -1.620 0.287 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.143 -1.412 1.267 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.180 -2.416 0.875 1.00 0.00 C ATOM 561 NE1 TRP A 36 -5.748 -2.030 2.429 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.547 -2.652 2.215 1.00 0.00 C ATOM 563 CE3 TRP A 36 -2.979 -2.951 0.401 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.755 -3.402 3.081 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.195 -3.695 1.264 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.585 -3.914 2.590 1.00 0.00 C ATOM 0 H TRP A 36 -6.032 -3.096 -2.627 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.413 -1.037 -1.035 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.529 -1.647 -1.720 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.996 -0.062 -1.137 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.054 -0.845 1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.265 -2.026 3.308 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.669 -2.786 -0.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.054 -3.573 4.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.265 -4.114 0.908 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.950 -4.499 3.239 1.00 0.00 H new ATOM 577 N LEU A 37 -8.026 -0.162 -3.416 1.00 0.00 N ATOM 578 CA LEU A 37 -8.306 0.718 -4.543 1.00 0.00 C ATOM 579 C LEU A 37 -8.974 2.006 -4.072 1.00 0.00 C ATOM 580 O LEU A 37 -9.957 1.972 -3.331 1.00 0.00 O ATOM 581 CB LEU A 37 -9.203 0.008 -5.560 1.00 0.00 C ATOM 582 CG LEU A 37 -8.461 -0.794 -6.629 1.00 0.00 C ATOM 583 CD1 LEU A 37 -7.907 -2.083 -6.042 1.00 0.00 C ATOM 584 CD2 LEU A 37 -9.383 -1.094 -7.802 1.00 0.00 C ATOM 0 H LEU A 37 -8.849 -0.622 -3.026 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.359 0.972 -5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.873 -0.664 -5.024 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.827 0.753 -6.054 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.625 -0.196 -6.991 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.382 -2.640 -6.818 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.215 -1.847 -5.234 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.726 -2.687 -5.653 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.840 -1.666 -8.555 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.238 -1.673 -7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.732 -0.158 -8.239 1.00 0.00 H new ATOM 596 N GLY A 38 -8.433 3.138 -4.506 1.00 0.00 N ATOM 597 CA GLY A 38 -8.989 4.422 -4.118 1.00 0.00 C ATOM 598 C GLY A 38 -8.053 5.572 -4.428 1.00 0.00 C ATOM 599 O GLY A 38 -7.168 5.449 -5.275 1.00 0.00 O ATOM 0 H GLY A 38 -7.620 3.191 -5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.935 4.577 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.208 4.413 -3.050 1.00 0.00 H new ATOM 603 N CYS A 39 -8.248 6.695 -3.744 1.00 0.00 N ATOM 604 CA CYS A 39 -7.421 7.868 -3.953 1.00 0.00 C ATOM 605 C CYS A 39 -6.348 7.979 -2.876 1.00 0.00 C ATOM 606 O CYS A 39 -6.609 7.746 -1.696 1.00 0.00 O ATOM 607 CB CYS A 39 -8.288 9.120 -3.947 1.00 0.00 C ATOM 608 SG CYS A 39 -9.596 9.129 -5.213 1.00 0.00 S ATOM 0 H CYS A 39 -8.975 6.813 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.928 7.770 -4.920 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.748 9.225 -2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.650 9.991 -4.094 1.00 0.00 H new ATOM 613 N ALA A 40 -5.142 8.338 -3.295 1.00 0.00 N ATOM 614 CA ALA A 40 -4.022 8.486 -2.374 1.00 0.00 C ATOM 615 C ALA A 40 -3.164 9.690 -2.745 1.00 0.00 C ATOM 616 O ALA A 40 -3.157 10.128 -3.895 1.00 0.00 O ATOM 617 CB ALA A 40 -3.180 7.218 -2.361 1.00 0.00 C ATOM 0 H ALA A 40 -4.913 8.533 -4.270 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.423 8.653 -1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.347 7.342 -1.669 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.795 6.376 -2.042 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.795 7.027 -3.363 1.00 0.00 H new ATOM 623 N LYS A 41 -2.438 10.220 -1.766 1.00 0.00 N ATOM 624 CA LYS A 41 -1.572 11.370 -1.996 1.00 0.00 C ATOM 625 C LYS A 41 -0.246 10.933 -2.609 1.00 0.00 C ATOM 626 O LYS A 41 0.327 11.636 -3.441 1.00 0.00 O ATOM 627 CB LYS A 41 -1.321 12.118 -0.686 1.00 0.00 C ATOM 628 CG LYS A 41 -2.226 11.674 0.451 1.00 0.00 C ATOM 629 CD LYS A 41 -1.487 10.779 1.433 1.00 0.00 C ATOM 630 CE LYS A 41 -1.824 9.313 1.212 1.00 0.00 C ATOM 631 NZ LYS A 41 -3.253 9.020 1.512 1.00 0.00 N ATOM 0 H LYS A 41 -2.432 9.872 -0.807 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.074 12.039 -2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.282 11.975 -0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.461 13.186 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.612 12.549 0.974 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.086 11.140 0.046 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.413 10.927 1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.746 11.064 2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.607 9.043 0.179 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.186 8.695 1.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.353 8.020 1.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.574 9.623 2.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.831 9.211 0.669 1.00 0.00 H new ATOM 645 N THR A 42 0.233 9.766 -2.193 1.00 0.00 N ATOM 646 CA THR A 42 1.490 9.228 -2.700 1.00 0.00 C ATOM 647 C THR A 42 1.267 7.877 -3.374 1.00 0.00 C ATOM 648 O THR A 42 0.130 7.429 -3.524 1.00 0.00 O ATOM 649 CB THR A 42 2.504 9.085 -1.564 1.00 0.00 C ATOM 650 OG1 THR A 42 2.811 7.721 -1.335 1.00 0.00 O ATOM 651 CG2 THR A 42 2.024 9.674 -0.255 1.00 0.00 C ATOM 0 H THR A 42 -0.231 9.173 -1.505 1.00 0.00 H new ATOM 0 HA THR A 42 1.884 9.924 -3.441 1.00 0.00 H new ATOM 0 HB THR A 42 3.384 9.639 -1.891 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.462 7.650 -0.606 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.791 9.539 0.508 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.826 10.738 -0.386 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.109 9.170 0.057 1.00 0.00 H new ATOM 659 N CYS A 43 2.357 7.234 -3.776 1.00 0.00 N ATOM 660 CA CYS A 43 2.276 5.934 -4.433 1.00 0.00 C ATOM 661 C CYS A 43 2.851 4.835 -3.545 1.00 0.00 C ATOM 662 O CYS A 43 3.884 5.021 -2.901 1.00 0.00 O ATOM 663 CB CYS A 43 3.018 5.966 -5.769 1.00 0.00 C ATOM 664 SG CYS A 43 3.194 4.335 -6.563 1.00 0.00 S ATOM 0 H CYS A 43 3.306 7.590 -3.659 1.00 0.00 H new ATOM 0 HA CYS A 43 1.224 5.714 -4.615 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.490 6.634 -6.449 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.010 6.390 -5.611 1.00 0.00 H new ATOM 669 N THR A 44 2.175 3.691 -3.516 1.00 0.00 N ATOM 670 CA THR A 44 2.617 2.560 -2.709 1.00 0.00 C ATOM 671 C THR A 44 2.659 1.284 -3.541 1.00 0.00 C ATOM 672 O THR A 44 2.428 0.188 -3.029 1.00 0.00 O ATOM 673 CB THR A 44 1.689 2.371 -1.509 1.00 0.00 C ATOM 674 OG1 THR A 44 2.299 1.549 -0.529 1.00 0.00 O ATOM 675 CG2 THR A 44 0.365 1.742 -1.877 1.00 0.00 C ATOM 0 H THR A 44 1.318 3.523 -4.043 1.00 0.00 H new ATOM 0 HA THR A 44 3.624 2.771 -2.350 1.00 0.00 H new ATOM 0 HB THR A 44 1.504 3.373 -1.122 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.598 0.713 -0.943 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.248 1.635 -0.982 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.152 2.377 -2.597 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.539 0.760 -2.318 1.00 0.00 H new ATOM 683 N GLU A 45 2.957 1.433 -4.827 1.00 0.00 N ATOM 684 CA GLU A 45 3.032 0.299 -5.735 1.00 0.00 C ATOM 685 C GLU A 45 3.653 -0.913 -5.050 1.00 0.00 C ATOM 686 O GLU A 45 4.733 -0.824 -4.465 1.00 0.00 O ATOM 687 CB GLU A 45 3.846 0.677 -6.971 1.00 0.00 C ATOM 688 CG GLU A 45 3.123 0.410 -8.280 1.00 0.00 C ATOM 689 CD GLU A 45 3.866 -0.568 -9.168 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.081 -0.371 -9.384 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.234 -1.533 -9.649 1.00 0.00 O ATOM 0 H GLU A 45 3.151 2.334 -5.264 1.00 0.00 H new ATOM 0 HA GLU A 45 2.018 0.034 -6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.103 1.735 -6.917 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.783 0.120 -6.963 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.128 0.019 -8.068 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.988 1.350 -8.815 1.00 0.00 H new ATOM 698 N ILE A 46 2.963 -2.045 -5.131 1.00 0.00 N ATOM 699 CA ILE A 46 3.438 -3.277 -4.528 1.00 0.00 C ATOM 700 C ILE A 46 3.329 -4.437 -5.509 1.00 0.00 C ATOM 701 O ILE A 46 2.328 -5.155 -5.528 1.00 0.00 O ATOM 702 CB ILE A 46 2.653 -3.620 -3.247 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.839 -2.522 -2.199 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.099 -4.966 -2.697 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.572 -2.187 -1.444 1.00 0.00 C ATOM 0 H ILE A 46 2.068 -2.131 -5.612 1.00 0.00 H new ATOM 0 HA ILE A 46 4.484 -3.121 -4.265 1.00 0.00 H new ATOM 0 HB ILE A 46 1.593 -3.684 -3.494 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.604 -2.835 -1.488 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.209 -1.622 -2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.535 -5.194 -1.792 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.919 -5.741 -3.442 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.163 -4.929 -2.462 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.778 -1.401 -0.718 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.811 -1.843 -2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.212 -3.075 -0.925 1.00 0.00 H new ATOM 717 N ASP A 47 4.359 -4.610 -6.330 1.00 0.00 N ATOM 718 CA ASP A 47 4.373 -5.679 -7.322 1.00 0.00 C ATOM 719 C ASP A 47 5.213 -6.862 -6.853 1.00 0.00 C ATOM 720 O ASP A 47 6.385 -6.985 -7.210 1.00 0.00 O ATOM 721 CB ASP A 47 4.912 -5.154 -8.654 1.00 0.00 C ATOM 722 CG ASP A 47 6.268 -4.494 -8.509 1.00 0.00 C ATOM 723 OD1 ASP A 47 6.654 -4.175 -7.364 1.00 0.00 O ATOM 724 OD2 ASP A 47 6.946 -4.295 -9.539 1.00 0.00 O ATOM 0 H ASP A 47 5.194 -4.025 -6.328 1.00 0.00 H new ATOM 0 HA ASP A 47 3.348 -6.024 -7.456 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.986 -5.979 -9.363 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.205 -4.437 -9.072 1.00 0.00 H new ATOM 729 N THR A 48 4.603 -7.738 -6.062 1.00 0.00 N ATOM 730 CA THR A 48 5.290 -8.919 -5.556 1.00 0.00 C ATOM 731 C THR A 48 4.913 -10.145 -6.380 1.00 0.00 C ATOM 732 O THR A 48 4.932 -10.106 -7.610 1.00 0.00 O ATOM 733 CB THR A 48 4.944 -9.150 -4.084 1.00 0.00 C ATOM 734 OG1 THR A 48 3.545 -9.270 -3.911 1.00 0.00 O ATOM 735 CG2 THR A 48 5.427 -8.040 -3.176 1.00 0.00 C ATOM 0 H THR A 48 3.633 -7.652 -5.758 1.00 0.00 H new ATOM 0 HA THR A 48 6.364 -8.755 -5.641 1.00 0.00 H new ATOM 0 HB THR A 48 5.455 -10.072 -3.807 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.348 -10.074 -3.387 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.149 -8.265 -2.146 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.511 -7.956 -3.249 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.969 -7.098 -3.477 1.00 0.00 H new ATOM 743 N TRP A 49 4.564 -11.231 -5.699 1.00 0.00 N ATOM 744 CA TRP A 49 4.177 -12.459 -6.376 1.00 0.00 C ATOM 745 C TRP A 49 2.681 -12.714 -6.220 1.00 0.00 C ATOM 746 O TRP A 49 2.050 -13.316 -7.088 1.00 0.00 O ATOM 747 CB TRP A 49 4.971 -13.643 -5.824 1.00 0.00 C ATOM 748 CG TRP A 49 5.378 -13.477 -4.393 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.424 -12.739 -3.918 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.749 -14.065 -3.249 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.484 -12.833 -2.549 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.466 -13.641 -2.114 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.648 -14.909 -3.073 1.00 0.00 C ATOM 754 CZ2 TRP A 49 5.117 -14.032 -0.823 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.303 -15.296 -1.792 1.00 0.00 C ATOM 756 CH2 TRP A 49 4.035 -14.858 -0.682 1.00 0.00 C ATOM 0 H TRP A 49 4.542 -11.284 -4.681 1.00 0.00 H new ATOM 0 HA TRP A 49 4.400 -12.348 -7.437 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.371 -14.548 -5.920 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.864 -13.786 -6.433 1.00 0.00 H new ATOM 0 HD1 TRP A 49 7.105 -12.165 -4.529 1.00 0.00 H new ATOM 0 HE1 TRP A 49 7.174 -12.376 -1.953 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.077 -15.252 -3.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.680 -13.695 0.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.454 -15.947 -1.645 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.740 -15.179 0.306 1.00 0.00 H new ATOM 767 N ASN A 50 2.120 -12.254 -5.105 1.00 0.00 N ATOM 768 CA ASN A 50 0.702 -12.432 -4.833 1.00 0.00 C ATOM 769 C ASN A 50 -0.016 -11.087 -4.767 1.00 0.00 C ATOM 770 O ASN A 50 -1.214 -10.998 -5.037 1.00 0.00 O ATOM 771 CB ASN A 50 0.514 -13.183 -3.516 1.00 0.00 C ATOM 772 CG ASN A 50 1.504 -12.745 -2.455 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.147 -11.605 -2.679 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 1.688 -13.423 -1.443 1.00 0.00 N flip ATOM 0 H ASN A 50 2.629 -11.755 -4.376 1.00 0.00 H new ATOM 0 HA ASN A 50 0.270 -13.013 -5.648 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.500 -13.023 -3.151 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.624 -14.253 -3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.172 -14.293 -1.311 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.356 -13.114 -0.737 1.00 0.00 H new ATOM 781 N VAL A 51 0.722 -10.044 -4.400 1.00 0.00 N ATOM 782 CA VAL A 51 0.155 -8.705 -4.292 1.00 0.00 C ATOM 783 C VAL A 51 0.552 -7.834 -5.479 1.00 0.00 C ATOM 784 O VAL A 51 1.690 -7.884 -5.946 1.00 0.00 O ATOM 785 CB VAL A 51 0.604 -8.010 -2.992 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.674 -6.504 -3.188 1.00 0.00 C ATOM 787 CG2 VAL A 51 -0.331 -8.365 -1.846 1.00 0.00 C ATOM 0 H VAL A 51 1.715 -10.101 -4.172 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.928 -8.825 -4.282 1.00 0.00 H new ATOM 0 HB VAL A 51 1.603 -8.365 -2.738 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.993 -6.031 -2.259 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.389 -6.273 -3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.310 -6.127 -3.468 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.002 -7.865 -0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -1.343 -8.041 -2.088 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.323 -9.444 -1.691 1.00 0.00 H new ATOM 797 N TYR A 52 -0.395 -7.035 -5.962 1.00 0.00 N ATOM 798 CA TYR A 52 -0.144 -6.151 -7.094 1.00 0.00 C ATOM 799 C TYR A 52 -0.814 -4.794 -6.895 1.00 0.00 C ATOM 800 O TYR A 52 -2.031 -4.667 -7.030 1.00 0.00 O ATOM 801 CB TYR A 52 -0.646 -6.791 -8.389 1.00 0.00 C ATOM 802 CG TYR A 52 -1.025 -5.786 -9.453 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.247 -4.659 -9.679 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.162 -5.965 -10.232 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.590 -3.737 -10.651 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.512 -5.050 -11.206 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.723 -3.937 -11.411 1.00 0.00 C ATOM 808 OH TYR A 52 -2.067 -3.022 -12.380 1.00 0.00 O ATOM 0 H TYR A 52 -1.342 -6.982 -5.587 1.00 0.00 H new ATOM 0 HA TYR A 52 0.933 -5.995 -7.163 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.128 -7.450 -8.783 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.512 -7.414 -8.165 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.641 -4.499 -9.086 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.783 -6.834 -10.073 1.00 0.00 H new ATOM 0 HE1 TYR A 52 0.026 -2.865 -10.814 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.398 -5.205 -11.804 1.00 0.00 H new ATOM 0 HH TYR A 52 -2.243 -3.489 -13.223 1.00 0.00 H new ATOM 818 N ASN A 53 -0.013 -3.780 -6.580 1.00 0.00 N ATOM 819 CA ASN A 53 -0.531 -2.433 -6.372 1.00 0.00 C ATOM 820 C ASN A 53 0.061 -1.470 -7.395 1.00 0.00 C ATOM 821 O ASN A 53 1.280 -1.378 -7.540 1.00 0.00 O ATOM 822 CB ASN A 53 -0.215 -1.951 -4.955 1.00 0.00 C ATOM 823 CG ASN A 53 -0.729 -0.548 -4.694 1.00 0.00 C ATOM 824 OD1 ASN A 53 0.130 0.303 -4.147 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.883 -0.233 -4.983 1.00 0.00 N flip ATOM 0 H ASN A 53 0.997 -3.866 -6.463 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.613 -2.459 -6.500 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.658 -2.637 -4.233 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.863 -1.975 -4.798 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -2.509 -0.920 -5.402 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.213 0.715 -4.803 1.00 0.00 H new ATOM 832 N LYS A 54 -0.807 -0.763 -8.109 1.00 0.00 N ATOM 833 CA LYS A 54 -0.363 0.184 -9.127 1.00 0.00 C ATOM 834 C LYS A 54 -0.964 1.568 -8.900 1.00 0.00 C ATOM 835 O LYS A 54 -2.174 1.710 -8.722 1.00 0.00 O ATOM 836 CB LYS A 54 -0.739 -0.322 -10.520 1.00 0.00 C ATOM 837 CG LYS A 54 -0.911 0.788 -11.544 1.00 0.00 C ATOM 838 CD LYS A 54 -2.320 0.804 -12.116 1.00 0.00 C ATOM 839 CE LYS A 54 -2.436 -0.094 -13.337 1.00 0.00 C ATOM 840 NZ LYS A 54 -1.565 0.368 -14.452 1.00 0.00 N ATOM 0 H LYS A 54 -1.819 -0.826 -8.003 1.00 0.00 H new ATOM 0 HA LYS A 54 0.721 0.268 -9.053 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.032 -1.010 -10.868 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.667 -0.890 -10.453 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.695 1.750 -11.079 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.191 0.655 -12.351 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.027 0.476 -11.354 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.593 1.824 -12.386 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.166 -1.114 -13.064 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.473 -0.118 -13.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.980 0.078 -15.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.485 1.405 -14.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.620 -0.055 -14.353 1.00 0.00 H new ATOM 854 N CYS A 55 -0.108 2.584 -8.912 1.00 0.00 N ATOM 855 CA CYS A 55 -0.541 3.957 -8.714 1.00 0.00 C ATOM 856 C CYS A 55 -0.660 4.682 -10.051 1.00 0.00 C ATOM 857 O CYS A 55 0.137 4.456 -10.961 1.00 0.00 O ATOM 858 CB CYS A 55 0.450 4.687 -7.811 1.00 0.00 C ATOM 859 SG CYS A 55 1.299 3.610 -6.611 1.00 0.00 S ATOM 0 H CYS A 55 0.896 2.478 -9.058 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.522 3.947 -8.239 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.198 5.179 -8.433 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.079 5.471 -7.269 1.00 0.00 H new ATOM 864 N CYS A 56 -1.657 5.554 -10.163 1.00 0.00 N ATOM 865 CA CYS A 56 -1.874 6.309 -11.392 1.00 0.00 C ATOM 866 C CYS A 56 -2.080 7.791 -11.093 1.00 0.00 C ATOM 867 O CYS A 56 -2.212 8.189 -9.937 1.00 0.00 O ATOM 868 CB CYS A 56 -3.080 5.755 -12.148 1.00 0.00 C ATOM 869 SG CYS A 56 -2.672 5.037 -13.773 1.00 0.00 S ATOM 0 H CYS A 56 -2.326 5.755 -9.420 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.985 6.205 -12.015 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.560 4.992 -11.536 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.807 6.555 -12.288 1.00 0.00 H new ATOM 874 N THR A 57 -2.106 8.603 -12.145 1.00 0.00 N ATOM 875 CA THR A 57 -2.294 10.041 -11.997 1.00 0.00 C ATOM 876 C THR A 57 -3.285 10.571 -13.028 1.00 0.00 C ATOM 877 O THR A 57 -3.279 11.757 -13.356 1.00 0.00 O ATOM 878 CB THR A 57 -0.956 10.769 -12.139 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.982 11.655 -13.244 1.00 0.00 O ATOM 880 CG2 THR A 57 0.217 9.832 -12.330 1.00 0.00 C ATOM 0 H THR A 57 -1.999 8.289 -13.110 1.00 0.00 H new ATOM 0 HA THR A 57 -2.698 10.227 -11.002 1.00 0.00 H new ATOM 0 HB THR A 57 -0.820 11.310 -11.202 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.761 12.245 -13.172 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.135 10.412 -12.424 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.295 9.167 -11.470 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.067 9.241 -13.234 1.00 0.00 H new ATOM 888 N THR A 58 -4.135 9.685 -13.536 1.00 0.00 N ATOM 889 CA THR A 58 -5.132 10.065 -14.530 1.00 0.00 C ATOM 890 C THR A 58 -6.529 9.640 -14.090 1.00 0.00 C ATOM 891 O THR A 58 -6.683 8.821 -13.184 1.00 0.00 O ATOM 892 CB THR A 58 -4.800 9.435 -15.885 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.931 8.772 -16.419 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.669 8.432 -15.817 1.00 0.00 C ATOM 0 H THR A 58 -4.153 8.699 -13.276 1.00 0.00 H new ATOM 0 HA THR A 58 -5.114 11.151 -14.627 1.00 0.00 H new ATOM 0 HB THR A 58 -4.491 10.264 -16.522 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.700 8.377 -17.286 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.485 8.023 -16.811 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.767 8.925 -15.454 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.939 7.624 -15.137 1.00 0.00 H new ATOM 902 N ASN A 59 -7.545 10.202 -14.738 1.00 0.00 N ATOM 903 CA ASN A 59 -8.929 9.880 -14.414 1.00 0.00 C ATOM 904 C ASN A 59 -9.154 8.372 -14.437 1.00 0.00 C ATOM 905 O ASN A 59 -8.518 7.652 -15.207 1.00 0.00 O ATOM 906 CB ASN A 59 -9.879 10.565 -15.398 1.00 0.00 C ATOM 907 CG ASN A 59 -10.989 9.645 -15.867 1.00 0.00 C ATOM 908 OD1 ASN A 59 -12.096 9.632 -15.132 1.00 0.00 O flip ATOM 909 ND2 ASN A 59 -10.855 8.956 -16.878 1.00 0.00 N flip ATOM 0 H ASN A 59 -7.435 10.882 -15.490 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.136 10.246 -13.408 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.316 11.444 -14.925 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.313 10.916 -16.261 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -9.987 8.998 -17.412 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.612 8.343 -17.182 1.00 0.00 H new ATOM 916 N LEU A 60 -10.063 7.899 -13.590 1.00 0.00 N ATOM 917 CA LEU A 60 -10.369 6.476 -13.517 1.00 0.00 C ATOM 918 C LEU A 60 -9.253 5.651 -14.149 1.00 0.00 C ATOM 919 O LEU A 60 -9.508 4.757 -14.956 1.00 0.00 O ATOM 920 CB LEU A 60 -11.696 6.186 -14.218 1.00 0.00 C ATOM 921 CG LEU A 60 -12.860 7.086 -13.798 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.815 7.301 -14.963 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.595 6.486 -12.609 1.00 0.00 C ATOM 0 H LEU A 60 -10.599 8.480 -12.946 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.453 6.196 -12.467 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.550 6.284 -15.294 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.971 5.149 -14.027 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.457 8.054 -13.501 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.637 7.943 -14.646 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.282 7.774 -15.788 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.211 6.340 -15.291 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.420 7.139 -12.324 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.986 5.505 -12.880 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.907 6.383 -11.770 1.00 0.00 H new ATOM 935 N CYS A 61 -8.015 5.962 -13.778 1.00 0.00 N ATOM 936 CA CYS A 61 -6.855 5.255 -14.307 1.00 0.00 C ATOM 937 C CYS A 61 -6.848 3.796 -13.862 1.00 0.00 C ATOM 938 O CYS A 61 -6.220 2.948 -14.496 1.00 0.00 O ATOM 939 CB CYS A 61 -5.566 5.943 -13.855 1.00 0.00 C ATOM 940 SG CYS A 61 -4.157 5.702 -14.986 1.00 0.00 S ATOM 0 H CYS A 61 -7.790 6.701 -13.112 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.914 5.280 -15.395 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.755 7.011 -13.750 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.294 5.569 -12.868 1.00 0.00 H new ATOM 945 N ASN A 62 -7.546 3.511 -12.768 1.00 0.00 N ATOM 946 CA ASN A 62 -7.616 2.154 -12.241 1.00 0.00 C ATOM 947 C ASN A 62 -9.064 1.700 -12.096 1.00 0.00 C ATOM 948 O ASN A 62 -9.908 2.434 -11.581 1.00 0.00 O ATOM 949 CB ASN A 62 -6.908 2.077 -10.888 1.00 0.00 C ATOM 950 CG ASN A 62 -7.492 3.039 -9.873 1.00 0.00 C ATOM 951 OD1 ASN A 62 -7.922 4.139 -10.219 1.00 0.00 O ATOM 952 ND2 ASN A 62 -7.510 2.627 -8.610 1.00 0.00 N ATOM 0 H ASN A 62 -8.070 4.201 -12.230 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.116 1.490 -12.946 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.978 1.060 -10.502 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -5.849 2.295 -11.023 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -7.891 3.231 -7.882 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.143 1.707 -8.369 1.00 0.00 H new ATOM 959 N THR A 63 -9.342 0.484 -12.552 1.00 0.00 N ATOM 960 CA THR A 63 -10.686 -0.074 -12.474 1.00 0.00 C ATOM 961 C THR A 63 -10.674 -1.426 -11.769 1.00 0.00 C ATOM 962 O THR A 63 -11.573 -2.247 -12.048 1.00 0.00 O ATOM 963 CB THR A 63 -11.281 -0.223 -13.875 1.00 0.00 C ATOM 964 OG1 THR A 63 -12.518 -0.913 -13.824 1.00 0.00 O ATOM 965 CG2 THR A 63 -10.379 -0.971 -14.832 1.00 0.00 C ATOM 966 OXT THR A 63 -9.763 -1.655 -10.945 1.00 0.00 O ATOM 0 H THR A 63 -8.653 -0.135 -12.980 1.00 0.00 H new ATOM 0 HA THR A 63 -11.304 0.612 -11.895 1.00 0.00 H new ATOM 0 HB THR A 63 -11.411 0.795 -14.243 1.00 0.00 H new ATOM 0 HG1 THR A 63 -12.379 -1.805 -13.443 1.00 0.00 H new ATOM 0 HG21 THR A 63 -10.861 -1.041 -15.807 1.00 0.00 H new ATOM 0 HG22 THR A 63 -9.433 -0.438 -14.932 1.00 0.00 H new ATOM 0 HG23 THR A 63 -10.192 -1.973 -14.447 1.00 0.00 H new