USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=21 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 -15:sc= -1.1! USER MOD Set 1.2: A 50 ASN :FLIP amide:sc= -8.05! C(o=-18!,f=-9.1!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 180:sc=-0.00265 (180deg=-0.00265) USER MOD Set 2.2: A 52 TYR OH : rot 165:sc= 0 USER MOD Single : A 1 MET CE :methyl 175:sc= -6.42! (180deg=-6.71!) USER MOD Single : A 1 MET N :NH3+ -158:sc= 0.644 (180deg=0.326) 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= -0.0165 X(o=-0.016,f=-0.0031) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 32:sc= 0.0511 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -3.35! C(o=-4.6!,f=-3.4!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc=-0.00678 USER MOD Single : A 33 ASN : amide:sc= -1.71! C(o=-1.7!,f=-3.5!) USER MOD Single : A 41 LYS NZ :NH3+ 145:sc= -2.43! (180deg=-3.31!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -54:sc= 0.0874 USER MOD Single : A 53 ASN :FLIP amide:sc= -13.8! C(o=-21!,f=-14!) USER MOD Single : A 54 LYS NZ :NH3+ 169:sc= -2.78 (180deg=-3.16) USER MOD Single : A 57 THR OG1 : rot 65:sc= 0.699 USER MOD Single : A 58 THR OG1 : rot -53:sc= -6.11! USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= -18.3! C(o=-18!,f=-37!) USER MOD Single : A 63 THR OG1 : rot 62:sc= 0.223 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.148 14.078 -9.233 1.00 0.00 N ATOM 2 CA MET A 1 -8.976 13.277 -10.172 1.00 0.00 C ATOM 3 C MET A 1 -9.836 12.265 -9.422 1.00 0.00 C ATOM 4 O MET A 1 -9.873 12.259 -8.192 1.00 0.00 O ATOM 5 CB MET A 1 -8.047 12.561 -11.153 1.00 0.00 C ATOM 6 CG MET A 1 -8.271 11.059 -11.218 1.00 0.00 C ATOM 7 SD MET A 1 -6.738 10.120 -11.081 1.00 0.00 S ATOM 8 CE MET A 1 -6.500 10.118 -9.306 1.00 0.00 C ATOM 0 H1 MET A 1 -7.871 14.970 -9.689 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.698 14.284 -8.375 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.295 13.540 -8.977 1.00 0.00 H new ATOM 0 HA MET A 1 -9.650 13.942 -10.712 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.187 12.984 -12.148 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.013 12.754 -10.867 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.947 10.762 -10.416 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.762 10.809 -12.158 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.639 9.499 -9.055 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.327 11.137 -8.961 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.389 9.716 -8.820 1.00 0.00 H new ATOM 20 N GLU A 2 -10.525 11.410 -10.171 1.00 0.00 N ATOM 21 CA GLU A 2 -11.386 10.394 -9.576 1.00 0.00 C ATOM 22 C GLU A 2 -10.729 9.019 -9.631 1.00 0.00 C ATOM 23 O GLU A 2 -9.869 8.763 -10.474 1.00 0.00 O ATOM 24 CB GLU A 2 -12.733 10.352 -10.298 1.00 0.00 C ATOM 25 CG GLU A 2 -13.773 11.289 -9.705 1.00 0.00 C ATOM 26 CD GLU A 2 -14.920 11.565 -10.658 1.00 0.00 C ATOM 27 OE1 GLU A 2 -14.679 12.190 -11.712 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.059 11.155 -10.350 1.00 0.00 O ATOM 0 H GLU A 2 -10.504 11.400 -11.191 1.00 0.00 H new ATOM 0 HA GLU A 2 -11.546 10.659 -8.531 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -12.581 10.608 -11.347 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.118 9.333 -10.272 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.166 10.855 -8.786 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.296 12.231 -9.434 1.00 0.00 H new ATOM 35 N CYS A 3 -11.144 8.136 -8.728 1.00 0.00 N ATOM 36 CA CYS A 3 -10.604 6.783 -8.673 1.00 0.00 C ATOM 37 C CYS A 3 -11.724 5.753 -8.794 1.00 0.00 C ATOM 38 O CYS A 3 -12.895 6.109 -8.923 1.00 0.00 O ATOM 39 CB CYS A 3 -9.838 6.566 -7.365 1.00 0.00 C ATOM 40 SG CYS A 3 -8.214 7.392 -7.299 1.00 0.00 S ATOM 0 H CYS A 3 -11.854 8.334 -8.023 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.918 6.656 -9.510 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.449 6.925 -6.536 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.694 5.496 -7.215 1.00 0.00 H new ATOM 45 N TYR A 4 -11.359 4.476 -8.746 1.00 0.00 N ATOM 46 CA TYR A 4 -12.335 3.398 -8.847 1.00 0.00 C ATOM 47 C TYR A 4 -12.146 2.395 -7.714 1.00 0.00 C ATOM 48 O TYR A 4 -11.160 1.659 -7.681 1.00 0.00 O ATOM 49 CB TYR A 4 -12.211 2.694 -10.199 1.00 0.00 C ATOM 50 CG TYR A 4 -13.477 2.743 -11.025 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.707 2.410 -10.470 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.442 3.125 -12.361 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.865 2.454 -11.223 1.00 0.00 C ATOM 54 CE2 TYR A 4 -14.597 3.172 -13.120 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.805 2.836 -12.546 1.00 0.00 C ATOM 56 OH TYR A 4 -16.956 2.881 -13.298 1.00 0.00 O ATOM 0 H TYR A 4 -10.394 4.163 -8.638 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.332 3.830 -8.765 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.400 3.152 -10.765 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.935 1.653 -10.033 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.759 2.112 -9.433 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.498 3.389 -12.814 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.813 2.190 -10.777 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.553 3.470 -14.157 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.740 3.171 -14.209 1.00 0.00 H new ATOM 66 N ARG A 5 -13.095 2.374 -6.785 1.00 0.00 N ATOM 67 CA ARG A 5 -13.034 1.466 -5.646 1.00 0.00 C ATOM 68 C ARG A 5 -13.800 0.179 -5.930 1.00 0.00 C ATOM 69 O ARG A 5 -14.590 0.107 -6.871 1.00 0.00 O ATOM 70 CB ARG A 5 -13.603 2.146 -4.398 1.00 0.00 C ATOM 71 CG ARG A 5 -15.031 2.636 -4.570 1.00 0.00 C ATOM 72 CD ARG A 5 -15.276 3.923 -3.800 1.00 0.00 C ATOM 73 NE ARG A 5 -16.555 4.536 -4.151 1.00 0.00 N ATOM 74 CZ ARG A 5 -16.917 5.755 -3.767 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.101 6.487 -3.021 1.00 0.00 N ATOM 76 NH2 ARG A 5 -18.096 6.243 -4.127 1.00 0.00 N ATOM 0 H ARG A 5 -13.918 2.977 -6.799 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.988 1.212 -5.472 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.566 1.445 -3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.967 2.991 -4.133 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.235 2.800 -5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.724 1.868 -4.226 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.255 3.715 -2.730 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.469 4.627 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 5 -17.206 3.998 -4.723 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.194 6.114 -2.741 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.381 7.423 -2.727 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.727 5.682 -4.700 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -18.372 7.179 -3.831 1.00 0.00 H new ATOM 90 N CYS A 6 -13.561 -0.837 -5.106 1.00 0.00 N ATOM 91 CA CYS A 6 -14.229 -2.124 -5.264 1.00 0.00 C ATOM 92 C CYS A 6 -14.998 -2.492 -4.000 1.00 0.00 C ATOM 93 O CYS A 6 -14.579 -2.165 -2.889 1.00 0.00 O ATOM 94 CB CYS A 6 -13.207 -3.215 -5.591 1.00 0.00 C ATOM 95 SG CYS A 6 -13.930 -4.712 -6.335 1.00 0.00 S ATOM 0 H CYS A 6 -12.910 -0.794 -4.322 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.937 -2.042 -6.089 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.462 -2.807 -6.273 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.683 -3.493 -4.676 1.00 0.00 H new ATOM 100 N GLY A 7 -16.126 -3.171 -4.175 1.00 0.00 N ATOM 101 CA GLY A 7 -16.936 -3.570 -3.039 1.00 0.00 C ATOM 102 C GLY A 7 -17.025 -5.075 -2.888 1.00 0.00 C ATOM 103 O GLY A 7 -16.188 -5.809 -3.411 1.00 0.00 O ATOM 0 H GLY A 7 -16.494 -3.452 -5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.516 -3.141 -2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.940 -3.160 -3.151 1.00 0.00 H new ATOM 107 N VAL A 8 -18.043 -5.536 -2.169 1.00 0.00 N ATOM 108 CA VAL A 8 -18.241 -6.963 -1.949 1.00 0.00 C ATOM 109 C VAL A 8 -19.077 -7.581 -3.064 1.00 0.00 C ATOM 110 O VAL A 8 -18.918 -8.756 -3.394 1.00 0.00 O ATOM 111 CB VAL A 8 -18.928 -7.234 -0.598 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.293 -6.565 -0.550 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.050 -8.730 -0.349 1.00 0.00 C ATOM 0 H VAL A 8 -18.744 -4.941 -1.728 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.252 -7.421 -1.943 1.00 0.00 H new ATOM 0 HB VAL A 8 -18.311 -6.808 0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -20.764 -6.767 0.412 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.175 -5.489 -0.677 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -20.919 -6.959 -1.350 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -19.538 -8.901 0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.643 -9.184 -1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.057 -9.179 -0.336 1.00 0.00 H new ATOM 123 N SER A 9 -19.968 -6.781 -3.640 1.00 0.00 N ATOM 124 CA SER A 9 -20.830 -7.249 -4.719 1.00 0.00 C ATOM 125 C SER A 9 -20.774 -6.301 -5.912 1.00 0.00 C ATOM 126 O SER A 9 -21.434 -6.524 -6.926 1.00 0.00 O ATOM 127 CB SER A 9 -22.273 -7.381 -4.226 1.00 0.00 C ATOM 128 OG SER A 9 -22.816 -8.644 -4.567 1.00 0.00 O ATOM 0 H SER A 9 -20.112 -5.806 -3.378 1.00 0.00 H new ATOM 0 HA SER A 9 -20.470 -8.227 -5.038 1.00 0.00 H new ATOM 0 HB2 SER A 9 -22.304 -7.248 -3.145 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.883 -6.590 -4.662 1.00 0.00 H new ATOM 0 HG SER A 9 -23.738 -8.703 -4.239 1.00 0.00 H new ATOM 134 N GLY A 10 -19.979 -5.243 -5.784 1.00 0.00 N ATOM 135 CA GLY A 10 -19.851 -4.277 -6.858 1.00 0.00 C ATOM 136 C GLY A 10 -18.447 -3.717 -6.973 1.00 0.00 C ATOM 137 O GLY A 10 -17.911 -3.166 -6.011 1.00 0.00 O ATOM 0 H GLY A 10 -19.421 -5.038 -4.955 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -20.129 -4.748 -7.801 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.552 -3.459 -6.692 1.00 0.00 H new ATOM 141 N CYS A 11 -17.849 -3.860 -8.151 1.00 0.00 N ATOM 142 CA CYS A 11 -16.498 -3.365 -8.388 1.00 0.00 C ATOM 143 C CYS A 11 -16.504 -2.239 -9.417 1.00 0.00 C ATOM 144 O CYS A 11 -15.604 -2.143 -10.251 1.00 0.00 O ATOM 145 CB CYS A 11 -15.592 -4.502 -8.864 1.00 0.00 C ATOM 146 SG CYS A 11 -13.857 -4.344 -8.329 1.00 0.00 S ATOM 0 H CYS A 11 -18.279 -4.315 -8.957 1.00 0.00 H new ATOM 0 HA CYS A 11 -16.112 -2.971 -7.448 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.990 -5.448 -8.496 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.623 -4.545 -9.953 1.00 0.00 H new ATOM 151 N HIS A 12 -17.526 -1.392 -9.354 1.00 0.00 N ATOM 152 CA HIS A 12 -17.650 -0.273 -10.281 1.00 0.00 C ATOM 153 C HIS A 12 -18.032 1.006 -9.543 1.00 0.00 C ATOM 154 O HIS A 12 -18.982 1.692 -9.922 1.00 0.00 O ATOM 155 CB HIS A 12 -18.694 -0.587 -11.354 1.00 0.00 C ATOM 156 CG HIS A 12 -18.191 -1.496 -12.433 1.00 0.00 C ATOM 157 ND1 HIS A 12 -18.852 -2.642 -12.821 1.00 0.00 N ATOM 158 CD2 HIS A 12 -17.082 -1.423 -13.209 1.00 0.00 C ATOM 159 CE1 HIS A 12 -18.173 -3.235 -13.788 1.00 0.00 C ATOM 160 NE2 HIS A 12 -17.096 -2.514 -14.042 1.00 0.00 N ATOM 0 H HIS A 12 -18.280 -1.459 -8.671 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.682 -0.120 -10.758 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.563 -1.045 -10.881 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -19.031 0.346 -11.805 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -16.328 -0.650 -13.178 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -18.451 -4.152 -14.285 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -16.389 -2.733 -14.744 1.00 0.00 H new ATOM 169 N LEU A 13 -17.291 1.319 -8.486 1.00 0.00 N ATOM 170 CA LEU A 13 -17.552 2.508 -7.692 1.00 0.00 C ATOM 171 C LEU A 13 -16.602 3.637 -8.076 1.00 0.00 C ATOM 172 O LEU A 13 -15.388 3.449 -8.131 1.00 0.00 O ATOM 173 CB LEU A 13 -17.396 2.177 -6.212 1.00 0.00 C ATOM 174 CG LEU A 13 -18.331 1.083 -5.693 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.644 -0.273 -5.742 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.788 1.402 -4.278 1.00 0.00 C ATOM 0 H LEU A 13 -16.502 0.761 -8.160 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.572 2.840 -7.886 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.366 1.870 -6.030 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.565 3.084 -5.632 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.210 1.045 -6.337 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.324 -1.039 -5.369 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.367 -0.503 -6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.748 -0.250 -5.121 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.452 0.614 -3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -17.920 1.467 -3.621 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.319 2.354 -4.273 1.00 0.00 H new ATOM 188 N LYS A 14 -17.161 4.810 -8.349 1.00 0.00 N ATOM 189 CA LYS A 14 -16.366 5.964 -8.732 1.00 0.00 C ATOM 190 C LYS A 14 -16.230 6.948 -7.574 1.00 0.00 C ATOM 191 O LYS A 14 -17.208 7.562 -7.149 1.00 0.00 O ATOM 192 CB LYS A 14 -17.011 6.658 -9.927 1.00 0.00 C ATOM 193 CG LYS A 14 -17.054 8.169 -9.797 1.00 0.00 C ATOM 194 CD LYS A 14 -18.355 8.739 -10.341 1.00 0.00 C ATOM 195 CE LYS A 14 -18.586 8.320 -11.783 1.00 0.00 C ATOM 196 NZ LYS A 14 -19.720 9.062 -12.402 1.00 0.00 N ATOM 0 H LYS A 14 -18.165 4.984 -8.311 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.368 5.618 -9.003 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.461 6.394 -10.831 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -18.027 6.283 -10.051 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -16.943 8.448 -8.749 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.212 8.605 -10.334 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.188 8.400 -9.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.332 9.827 -10.276 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.679 8.495 -12.362 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.788 7.250 -11.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -19.845 8.747 -13.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.591 8.876 -11.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -19.516 10.082 -12.388 1.00 0.00 H new ATOM 210 N ILE A 15 -15.009 7.095 -7.069 1.00 0.00 N ATOM 211 CA ILE A 15 -14.744 8.007 -5.965 1.00 0.00 C ATOM 212 C ILE A 15 -14.158 9.320 -6.478 1.00 0.00 C ATOM 213 O ILE A 15 -13.483 9.349 -7.506 1.00 0.00 O ATOM 214 CB ILE A 15 -13.784 7.373 -4.935 1.00 0.00 C ATOM 215 CG1 ILE A 15 -12.520 8.220 -4.765 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.421 5.957 -5.355 1.00 0.00 C ATOM 217 CD1 ILE A 15 -11.866 8.066 -3.408 1.00 0.00 C ATOM 0 H ILE A 15 -14.188 6.593 -7.408 1.00 0.00 H new ATOM 0 HA ILE A 15 -15.695 8.211 -5.472 1.00 0.00 H new ATOM 0 HB ILE A 15 -14.296 7.335 -3.973 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -11.802 7.946 -5.538 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -12.772 9.269 -4.921 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.744 5.522 -4.620 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -14.326 5.353 -5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.933 5.980 -6.329 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -10.977 8.695 -3.359 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.567 8.368 -2.630 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -11.583 7.024 -3.257 1.00 0.00 H new ATOM 229 N THR A 16 -14.424 10.405 -5.759 1.00 0.00 N ATOM 230 CA THR A 16 -13.922 11.718 -6.149 1.00 0.00 C ATOM 231 C THR A 16 -12.758 12.144 -5.260 1.00 0.00 C ATOM 232 O THR A 16 -12.887 12.209 -4.039 1.00 0.00 O ATOM 233 CB THR A 16 -15.041 12.758 -6.079 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.292 12.170 -6.392 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.834 13.923 -7.022 1.00 0.00 C ATOM 0 H THR A 16 -14.983 10.402 -4.906 1.00 0.00 H new ATOM 0 HA THR A 16 -13.563 11.650 -7.176 1.00 0.00 H new ATOM 0 HB THR A 16 -15.025 13.132 -5.055 1.00 0.00 H new ATOM 0 HG1 THR A 16 -16.995 12.850 -6.340 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.663 14.624 -6.922 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.900 14.429 -6.776 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.789 13.557 -8.048 1.00 0.00 H new ATOM 243 N CYS A 17 -11.622 12.433 -5.886 1.00 0.00 N ATOM 244 CA CYS A 17 -10.431 12.855 -5.156 1.00 0.00 C ATOM 245 C CYS A 17 -10.034 14.276 -5.540 1.00 0.00 C ATOM 246 O CYS A 17 -9.592 14.526 -6.661 1.00 0.00 O ATOM 247 CB CYS A 17 -9.273 11.896 -5.435 1.00 0.00 C ATOM 248 SG CYS A 17 -9.746 10.416 -6.387 1.00 0.00 S ATOM 0 H CYS A 17 -11.501 12.383 -6.897 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.661 12.837 -4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.495 12.431 -5.979 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.839 11.581 -4.486 1.00 0.00 H new ATOM 253 N SER A 18 -10.198 15.205 -4.603 1.00 0.00 N ATOM 254 CA SER A 18 -9.857 16.602 -4.845 1.00 0.00 C ATOM 255 C SER A 18 -9.397 17.283 -3.560 1.00 0.00 C ATOM 256 O SER A 18 -10.011 17.121 -2.505 1.00 0.00 O ATOM 257 CB SER A 18 -11.059 17.347 -5.429 1.00 0.00 C ATOM 258 OG SER A 18 -11.026 17.338 -6.845 1.00 0.00 O ATOM 0 H SER A 18 -10.565 15.015 -3.670 1.00 0.00 H new ATOM 0 HA SER A 18 -9.036 16.630 -5.562 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.982 16.884 -5.081 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.063 18.376 -5.069 1.00 0.00 H new ATOM 0 HG SER A 18 -10.611 16.507 -7.157 1.00 0.00 H new ATOM 264 N ALA A 19 -8.312 18.044 -3.657 1.00 0.00 N ATOM 265 CA ALA A 19 -7.767 18.749 -2.503 1.00 0.00 C ATOM 266 C ALA A 19 -7.195 17.767 -1.489 1.00 0.00 C ATOM 267 O ALA A 19 -6.255 18.087 -0.760 1.00 0.00 O ATOM 268 CB ALA A 19 -8.839 19.615 -1.859 1.00 0.00 C ATOM 0 H ALA A 19 -7.793 18.188 -4.523 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.957 19.393 -2.846 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.418 20.135 -0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.201 20.345 -2.583 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.667 18.986 -1.533 1.00 0.00 H new ATOM 274 N GLU A 20 -7.767 16.571 -1.451 1.00 0.00 N ATOM 275 CA GLU A 20 -7.318 15.536 -0.530 1.00 0.00 C ATOM 276 C GLU A 20 -6.443 14.518 -1.251 1.00 0.00 C ATOM 277 O GLU A 20 -5.260 14.371 -0.944 1.00 0.00 O ATOM 278 CB GLU A 20 -8.522 14.838 0.101 1.00 0.00 C ATOM 279 CG GLU A 20 -8.566 14.951 1.616 1.00 0.00 C ATOM 280 CD GLU A 20 -8.203 13.652 2.308 1.00 0.00 C ATOM 281 OE1 GLU A 20 -8.091 12.620 1.613 1.00 0.00 O ATOM 282 OE2 GLU A 20 -8.028 13.667 3.544 1.00 0.00 O ATOM 0 H GLU A 20 -8.545 16.293 -2.049 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.726 16.006 0.255 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.436 15.263 -0.313 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.507 13.784 -0.176 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.880 15.734 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.566 15.256 1.925 1.00 0.00 H new ATOM 289 N GLU A 21 -7.035 13.815 -2.212 1.00 0.00 N ATOM 290 CA GLU A 21 -6.315 12.811 -2.981 1.00 0.00 C ATOM 291 C GLU A 21 -6.132 13.261 -4.427 1.00 0.00 C ATOM 292 O GLU A 21 -6.952 14.006 -4.963 1.00 0.00 O ATOM 293 CB GLU A 21 -7.068 11.481 -2.943 1.00 0.00 C ATOM 294 CG GLU A 21 -8.406 11.560 -2.225 1.00 0.00 C ATOM 295 CD GLU A 21 -8.566 10.480 -1.174 1.00 0.00 C ATOM 296 OE1 GLU A 21 -7.538 10.016 -0.638 1.00 0.00 O ATOM 297 OE2 GLU A 21 -9.720 10.098 -0.886 1.00 0.00 O ATOM 0 H GLU A 21 -8.014 13.924 -2.476 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.330 12.680 -2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.233 11.137 -3.964 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.445 10.734 -2.451 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.505 12.538 -1.754 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.212 11.475 -2.954 1.00 0.00 H new ATOM 304 N THR A 22 -5.053 12.804 -5.051 1.00 0.00 N ATOM 305 CA THR A 22 -4.763 13.159 -6.436 1.00 0.00 C ATOM 306 C THR A 22 -4.278 11.941 -7.215 1.00 0.00 C ATOM 307 O THR A 22 -4.167 11.979 -8.440 1.00 0.00 O ATOM 308 CB THR A 22 -3.710 14.268 -6.491 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.534 13.810 -7.135 1.00 0.00 O ATOM 310 CG2 THR A 22 -3.315 14.786 -5.126 1.00 0.00 C ATOM 0 H THR A 22 -4.364 12.187 -4.621 1.00 0.00 H new ATOM 0 HA THR A 22 -5.683 13.521 -6.895 1.00 0.00 H new ATOM 0 HB THR A 22 -4.175 15.081 -7.049 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.873 14.533 -7.162 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.566 15.570 -5.237 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.193 15.192 -4.623 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.902 13.970 -4.533 1.00 0.00 H new ATOM 318 N PHE A 23 -3.987 10.865 -6.493 1.00 0.00 N ATOM 319 CA PHE A 23 -3.510 9.636 -7.107 1.00 0.00 C ATOM 320 C PHE A 23 -4.562 8.533 -7.017 1.00 0.00 C ATOM 321 O PHE A 23 -5.504 8.623 -6.229 1.00 0.00 O ATOM 322 CB PHE A 23 -2.223 9.181 -6.423 1.00 0.00 C ATOM 323 CG PHE A 23 -0.975 9.733 -7.054 1.00 0.00 C ATOM 324 CD1 PHE A 23 -1.052 10.566 -8.159 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.272 9.419 -6.539 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.094 11.076 -8.739 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.421 9.926 -7.116 1.00 0.00 C ATOM 328 CZ PHE A 23 1.333 10.755 -8.217 1.00 0.00 C ATOM 0 H PHE A 23 -4.074 10.821 -5.478 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.313 9.835 -8.160 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.253 9.481 -5.376 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.178 8.092 -6.441 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.018 10.819 -8.571 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.347 8.771 -5.678 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.022 11.725 -9.599 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.388 9.674 -6.706 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.230 11.152 -8.669 1.00 0.00 H new ATOM 338 N CYS A 24 -4.389 7.492 -7.824 1.00 0.00 N ATOM 339 CA CYS A 24 -5.315 6.364 -7.836 1.00 0.00 C ATOM 340 C CYS A 24 -4.560 5.057 -7.615 1.00 0.00 C ATOM 341 O CYS A 24 -3.987 4.494 -8.549 1.00 0.00 O ATOM 342 CB CYS A 24 -6.071 6.311 -9.165 1.00 0.00 C ATOM 343 SG CYS A 24 -7.566 7.354 -9.222 1.00 0.00 S ATOM 0 H CYS A 24 -3.613 7.405 -8.481 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.033 6.498 -7.027 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.397 6.618 -9.965 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.355 5.278 -9.367 1.00 0.00 H new ATOM 348 N TYR A 25 -4.553 4.583 -6.374 1.00 0.00 N ATOM 349 CA TYR A 25 -3.858 3.348 -6.030 1.00 0.00 C ATOM 350 C TYR A 25 -4.826 2.175 -5.919 1.00 0.00 C ATOM 351 O TYR A 25 -5.818 2.240 -5.192 1.00 0.00 O ATOM 352 CB TYR A 25 -3.097 3.518 -4.714 1.00 0.00 C ATOM 353 CG TYR A 25 -3.969 3.370 -3.488 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.971 4.290 -3.208 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.790 2.308 -2.609 1.00 0.00 C ATOM 356 CE1 TYR A 25 -5.770 4.157 -2.088 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.586 2.168 -1.487 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.574 3.095 -1.231 1.00 0.00 C ATOM 359 OH TYR A 25 -6.368 2.960 -0.116 1.00 0.00 O ATOM 0 H TYR A 25 -5.021 5.036 -5.589 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.152 3.131 -6.832 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.295 2.782 -4.670 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.628 4.502 -4.700 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.129 5.123 -3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.017 1.580 -2.806 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.544 4.882 -1.885 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.435 1.337 -0.815 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.100 2.159 0.381 1.00 0.00 H new ATOM 369 N LYS A 26 -4.520 1.100 -6.637 1.00 0.00 N ATOM 370 CA LYS A 26 -5.349 -0.098 -6.618 1.00 0.00 C ATOM 371 C LYS A 26 -4.502 -1.322 -6.285 1.00 0.00 C ATOM 372 O LYS A 26 -3.738 -1.805 -7.120 1.00 0.00 O ATOM 373 CB LYS A 26 -6.044 -0.291 -7.967 1.00 0.00 C ATOM 374 CG LYS A 26 -5.304 0.350 -9.130 1.00 0.00 C ATOM 375 CD LYS A 26 -5.749 -0.235 -10.462 1.00 0.00 C ATOM 376 CE LYS A 26 -6.063 -1.717 -10.343 1.00 0.00 C ATOM 377 NZ LYS A 26 -4.859 -2.561 -10.585 1.00 0.00 N ATOM 0 H LYS A 26 -3.701 1.035 -7.241 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.111 0.023 -5.848 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.153 -1.358 -8.161 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.049 0.127 -7.912 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.480 1.426 -9.127 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.231 0.202 -9.006 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.631 0.297 -10.818 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.966 -0.087 -11.205 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.459 -1.926 -9.349 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.842 -1.982 -11.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.115 -3.565 -10.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.496 -2.381 -11.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.125 -2.327 -9.887 1.00 0.00 H new ATOM 391 N TRP A 27 -4.634 -1.809 -5.057 1.00 0.00 N ATOM 392 CA TRP A 27 -3.872 -2.968 -4.608 1.00 0.00 C ATOM 393 C TRP A 27 -4.715 -4.237 -4.674 1.00 0.00 C ATOM 394 O TRP A 27 -5.923 -4.206 -4.441 1.00 0.00 O ATOM 395 CB TRP A 27 -3.371 -2.744 -3.180 1.00 0.00 C ATOM 396 CG TRP A 27 -2.891 -3.994 -2.508 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.710 -4.642 -2.726 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.583 -4.746 -1.504 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.624 -5.751 -1.921 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.762 -5.837 -1.161 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.816 -4.603 -0.861 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.135 -6.777 -0.203 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.185 -5.537 0.088 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.347 -6.612 0.409 1.00 0.00 C ATOM 0 H TRP A 27 -5.262 -1.419 -4.354 1.00 0.00 H new ATOM 0 HA TRP A 27 -3.017 -3.093 -5.273 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.559 -2.017 -3.199 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.175 -2.308 -2.586 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.953 -4.328 -3.429 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.841 -6.404 -1.893 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.469 -3.777 -1.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.490 -7.606 0.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.136 -5.436 0.591 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.664 -7.325 1.155 1.00 0.00 H new ATOM 415 N LEU A 28 -4.070 -5.353 -4.999 1.00 0.00 N ATOM 416 CA LEU A 28 -4.762 -6.633 -5.101 1.00 0.00 C ATOM 417 C LEU A 28 -4.022 -7.717 -4.324 1.00 0.00 C ATOM 418 O LEU A 28 -2.862 -8.016 -4.606 1.00 0.00 O ATOM 419 CB LEU A 28 -4.903 -7.045 -6.567 1.00 0.00 C ATOM 420 CG LEU A 28 -5.610 -8.382 -6.800 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.477 -8.745 -5.605 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.445 -8.326 -8.070 1.00 0.00 C ATOM 0 H LEU A 28 -3.070 -5.397 -5.196 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.755 -6.516 -4.667 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.450 -6.265 -7.097 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.909 -7.095 -7.012 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.852 -9.156 -6.919 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.971 -9.699 -5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.854 -8.826 -4.715 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.229 -7.971 -5.452 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.941 -9.284 -8.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.194 -7.540 -7.978 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.798 -8.114 -8.921 1.00 0.00 H new ATOM 434 N ASN A 29 -4.704 -8.303 -3.346 1.00 0.00 N ATOM 435 CA ASN A 29 -4.116 -9.358 -2.528 1.00 0.00 C ATOM 436 C ASN A 29 -4.580 -10.731 -3.002 1.00 0.00 C ATOM 437 O ASN A 29 -5.746 -11.093 -2.843 1.00 0.00 O ATOM 438 CB ASN A 29 -4.490 -9.158 -1.058 1.00 0.00 C ATOM 439 CG ASN A 29 -3.444 -9.718 -0.114 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.417 -10.348 -0.674 1.00 0.00 O flip ATOM 441 ND2 ASN A 29 -3.557 -9.585 1.106 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.665 -8.065 -3.100 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.032 -9.305 -2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.621 -8.094 -0.861 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.448 -9.639 -0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.363 -9.094 1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.845 -9.966 1.729 1.00 0.00 H new ATOM 448 N LYS A 30 -3.660 -11.491 -3.587 1.00 0.00 N ATOM 449 CA LYS A 30 -3.974 -12.823 -4.088 1.00 0.00 C ATOM 450 C LYS A 30 -3.991 -13.845 -2.957 1.00 0.00 C ATOM 451 O LYS A 30 -4.036 -15.051 -3.197 1.00 0.00 O ATOM 452 CB LYS A 30 -2.956 -13.236 -5.151 1.00 0.00 C ATOM 453 CG LYS A 30 -3.355 -12.840 -6.563 1.00 0.00 C ATOM 454 CD LYS A 30 -2.942 -13.895 -7.575 1.00 0.00 C ATOM 455 CE LYS A 30 -4.091 -14.836 -7.901 1.00 0.00 C ATOM 456 NZ LYS A 30 -4.832 -14.407 -9.119 1.00 0.00 N ATOM 0 H LYS A 30 -2.690 -11.206 -3.726 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.968 -12.793 -4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.993 -12.784 -4.914 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.819 -14.317 -5.111 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.434 -12.693 -6.609 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.892 -11.887 -6.819 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.598 -13.409 -8.488 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.102 -14.468 -7.183 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.704 -15.844 -8.048 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.777 -14.878 -7.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.607 -15.075 -9.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.223 -13.455 -8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.184 -14.391 -9.932 1.00 0.00 H new ATOM 470 N ILE A 31 -3.955 -13.355 -1.721 1.00 0.00 N ATOM 471 CA ILE A 31 -3.968 -14.227 -0.553 1.00 0.00 C ATOM 472 C ILE A 31 -5.245 -14.041 0.259 1.00 0.00 C ATOM 473 O ILE A 31 -5.950 -15.006 0.556 1.00 0.00 O ATOM 474 CB ILE A 31 -2.753 -13.968 0.357 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.482 -14.528 -0.282 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.978 -14.582 1.730 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.375 -16.036 -0.192 1.00 0.00 C ATOM 0 H ILE A 31 -3.917 -12.359 -1.504 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.922 -15.251 -0.924 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.632 -12.892 0.479 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.451 -14.231 -1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.614 -14.080 0.202 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.110 -14.390 2.361 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.863 -14.139 2.186 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.122 -15.658 1.628 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.449 -16.364 -0.665 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.374 -16.339 0.855 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.224 -16.492 -0.701 1.00 0.00 H new ATOM 489 N SER A 32 -5.537 -12.795 0.617 1.00 0.00 N ATOM 490 CA SER A 32 -6.731 -12.483 1.395 1.00 0.00 C ATOM 491 C SER A 32 -7.860 -12.001 0.490 1.00 0.00 C ATOM 492 O SER A 32 -9.021 -11.963 0.897 1.00 0.00 O ATOM 493 CB SER A 32 -6.415 -11.419 2.448 1.00 0.00 C ATOM 494 OG SER A 32 -7.534 -10.582 2.679 1.00 0.00 O ATOM 0 H SER A 32 -4.964 -11.985 0.381 1.00 0.00 H new ATOM 0 HA SER A 32 -7.056 -13.395 1.896 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.119 -11.901 3.380 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.568 -10.817 2.118 1.00 0.00 H new ATOM 0 HG SER A 32 -7.307 -9.912 3.357 1.00 0.00 H new ATOM 500 N ASN A 33 -7.510 -11.632 -0.738 1.00 0.00 N ATOM 501 CA ASN A 33 -8.495 -11.153 -1.702 1.00 0.00 C ATOM 502 C ASN A 33 -8.867 -9.699 -1.424 1.00 0.00 C ATOM 503 O ASN A 33 -9.841 -9.183 -1.969 1.00 0.00 O ATOM 504 CB ASN A 33 -9.749 -12.028 -1.660 1.00 0.00 C ATOM 505 CG ASN A 33 -10.860 -11.487 -2.538 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.606 -10.821 -3.542 1.00 0.00 O ATOM 507 ND2 ASN A 33 -12.102 -11.773 -2.164 1.00 0.00 N ATOM 0 H ASN A 33 -6.553 -11.655 -1.089 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.051 -11.213 -2.696 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.495 -13.038 -1.981 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.104 -12.100 -0.632 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.891 -11.437 -2.716 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.267 -12.328 -1.324 1.00 0.00 H new ATOM 514 N GLU A 34 -8.083 -9.044 -0.574 1.00 0.00 N ATOM 515 CA GLU A 34 -8.330 -7.650 -0.225 1.00 0.00 C ATOM 516 C GLU A 34 -7.638 -6.714 -1.211 1.00 0.00 C ATOM 517 O GLU A 34 -6.466 -6.895 -1.534 1.00 0.00 O ATOM 518 CB GLU A 34 -7.842 -7.363 1.196 1.00 0.00 C ATOM 519 CG GLU A 34 -8.077 -5.929 1.643 1.00 0.00 C ATOM 520 CD GLU A 34 -8.041 -5.774 3.151 1.00 0.00 C ATOM 521 OE1 GLU A 34 -7.296 -6.531 3.807 1.00 0.00 O ATOM 522 OE2 GLU A 34 -8.759 -4.896 3.674 1.00 0.00 O ATOM 0 H GLU A 34 -7.271 -9.456 -0.114 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.404 -7.473 -0.274 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.347 -8.038 1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.776 -7.583 1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.319 -5.285 1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.043 -5.590 1.270 1.00 0.00 H new ATOM 529 N ARG A 35 -8.373 -5.715 -1.686 1.00 0.00 N ATOM 530 CA ARG A 35 -7.827 -4.753 -2.638 1.00 0.00 C ATOM 531 C ARG A 35 -7.986 -3.325 -2.126 1.00 0.00 C ATOM 532 O ARG A 35 -9.009 -2.975 -1.536 1.00 0.00 O ATOM 533 CB ARG A 35 -8.519 -4.899 -3.995 1.00 0.00 C ATOM 534 CG ARG A 35 -9.841 -5.646 -3.925 1.00 0.00 C ATOM 535 CD ARG A 35 -9.629 -7.147 -3.833 1.00 0.00 C ATOM 536 NE ARG A 35 -10.334 -7.866 -4.890 1.00 0.00 N ATOM 537 CZ ARG A 35 -11.644 -8.091 -4.880 1.00 0.00 C ATOM 538 NH1 ARG A 35 -12.386 -7.655 -3.872 1.00 0.00 N ATOM 539 NH2 ARG A 35 -12.212 -8.751 -5.880 1.00 0.00 N ATOM 0 H ARG A 35 -9.346 -5.550 -1.429 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.763 -4.961 -2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.693 -3.908 -4.414 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.851 -5.422 -4.680 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.408 -5.304 -3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.437 -5.415 -4.808 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.563 -7.367 -3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.973 -7.503 -2.862 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.791 -8.215 -5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.952 -7.146 -3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.391 -7.829 -3.866 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.644 -9.086 -6.658 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.217 -8.923 -5.872 1.00 0.00 H new ATOM 553 N TRP A 36 -6.966 -2.505 -2.359 1.00 0.00 N ATOM 554 CA TRP A 36 -6.988 -1.114 -1.926 1.00 0.00 C ATOM 555 C TRP A 36 -7.180 -0.179 -3.117 1.00 0.00 C ATOM 556 O TRP A 36 -6.224 0.423 -3.606 1.00 0.00 O ATOM 557 CB TRP A 36 -5.692 -0.764 -1.194 1.00 0.00 C ATOM 558 CG TRP A 36 -5.596 -1.372 0.172 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.555 -1.354 1.145 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.482 -2.087 0.718 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.104 -2.014 2.262 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.835 -2.473 2.025 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.220 -2.439 0.230 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.973 -3.194 2.848 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.365 -3.153 1.048 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.745 -3.524 2.343 1.00 0.00 C ATOM 0 H TRP A 36 -6.113 -2.781 -2.846 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.828 -0.985 -1.243 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.844 -1.098 -1.792 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.614 0.320 -1.107 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.525 -0.889 1.050 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.629 -2.142 3.127 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.919 -2.158 -0.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.263 -3.482 3.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.387 -3.429 0.682 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.054 -4.083 2.957 1.00 0.00 H new ATOM 577 N LEU A 37 -8.421 -0.065 -3.579 1.00 0.00 N ATOM 578 CA LEU A 37 -8.738 0.795 -4.713 1.00 0.00 C ATOM 579 C LEU A 37 -9.321 2.123 -4.243 1.00 0.00 C ATOM 580 O LEU A 37 -10.466 2.185 -3.796 1.00 0.00 O ATOM 581 CB LEU A 37 -9.722 0.094 -5.652 1.00 0.00 C ATOM 582 CG LEU A 37 -9.094 -0.541 -6.892 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.628 -1.957 -6.589 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.083 -0.540 -8.049 1.00 0.00 C ATOM 0 H LEU A 37 -9.223 -0.557 -3.186 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.813 0.997 -5.253 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.246 -0.681 -5.092 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.472 0.817 -5.973 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.226 0.051 -7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.184 -2.393 -7.484 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.887 -1.933 -5.790 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.479 -2.561 -6.276 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.620 -0.996 -8.924 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.970 -1.109 -7.770 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.369 0.486 -8.282 1.00 0.00 H new ATOM 596 N GLY A 38 -8.527 3.183 -4.347 1.00 0.00 N ATOM 597 CA GLY A 38 -8.983 4.496 -3.930 1.00 0.00 C ATOM 598 C GLY A 38 -7.996 5.591 -4.282 1.00 0.00 C ATOM 599 O GLY A 38 -7.069 5.373 -5.060 1.00 0.00 O ATOM 0 H GLY A 38 -7.575 3.156 -4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.942 4.711 -4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.150 4.494 -2.853 1.00 0.00 H new ATOM 603 N CYS A 39 -8.200 6.774 -3.710 1.00 0.00 N ATOM 604 CA CYS A 39 -7.329 7.908 -3.968 1.00 0.00 C ATOM 605 C CYS A 39 -6.314 8.086 -2.843 1.00 0.00 C ATOM 606 O CYS A 39 -6.649 7.964 -1.665 1.00 0.00 O ATOM 607 CB CYS A 39 -8.169 9.173 -4.115 1.00 0.00 C ATOM 608 SG CYS A 39 -9.737 8.927 -5.007 1.00 0.00 S ATOM 0 H CYS A 39 -8.964 6.969 -3.063 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.782 7.721 -4.892 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.386 9.569 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.581 9.928 -4.637 1.00 0.00 H new ATOM 613 N ALA A 40 -5.073 8.379 -3.216 1.00 0.00 N ATOM 614 CA ALA A 40 -4.008 8.576 -2.242 1.00 0.00 C ATOM 615 C ALA A 40 -3.100 9.732 -2.647 1.00 0.00 C ATOM 616 O ALA A 40 -3.269 10.321 -3.715 1.00 0.00 O ATOM 617 CB ALA A 40 -3.199 7.298 -2.079 1.00 0.00 C ATOM 0 H ALA A 40 -4.780 8.485 -4.187 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.466 8.827 -1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.407 7.460 -1.348 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.852 6.496 -1.735 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.758 7.022 -3.037 1.00 0.00 H new ATOM 623 N LYS A 41 -2.138 10.053 -1.789 1.00 0.00 N ATOM 624 CA LYS A 41 -1.204 11.139 -2.060 1.00 0.00 C ATOM 625 C LYS A 41 0.066 10.610 -2.719 1.00 0.00 C ATOM 626 O LYS A 41 0.472 11.087 -3.779 1.00 0.00 O ATOM 627 CB LYS A 41 -0.852 11.874 -0.764 1.00 0.00 C ATOM 628 CG LYS A 41 -1.428 13.278 -0.686 1.00 0.00 C ATOM 629 CD LYS A 41 -2.938 13.252 -0.513 1.00 0.00 C ATOM 630 CE LYS A 41 -3.355 12.301 0.597 1.00 0.00 C ATOM 631 NZ LYS A 41 -2.397 12.326 1.738 1.00 0.00 N ATOM 0 H LYS A 41 -1.985 9.577 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.685 11.837 -2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.216 11.293 0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.233 11.929 -0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.974 13.813 0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.174 13.827 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.297 14.256 -0.287 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.407 12.949 -1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.350 12.571 0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.422 11.288 0.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.916 12.197 2.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.704 11.559 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.901 13.240 1.755 1.00 0.00 H new ATOM 645 N THR A 42 0.686 9.620 -2.086 1.00 0.00 N ATOM 646 CA THR A 42 1.908 9.023 -2.611 1.00 0.00 C ATOM 647 C THR A 42 1.648 7.604 -3.105 1.00 0.00 C ATOM 648 O THR A 42 0.896 6.849 -2.488 1.00 0.00 O ATOM 649 CB THR A 42 2.996 9.008 -1.537 1.00 0.00 C ATOM 650 OG1 THR A 42 2.772 7.961 -0.611 1.00 0.00 O ATOM 651 CG2 THR A 42 3.083 10.302 -0.756 1.00 0.00 C ATOM 0 H THR A 42 0.362 9.214 -1.208 1.00 0.00 H new ATOM 0 HA THR A 42 2.246 9.628 -3.452 1.00 0.00 H new ATOM 0 HB THR A 42 3.932 8.864 -2.076 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.480 7.967 0.067 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.874 10.225 -0.010 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.305 11.124 -1.437 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.132 10.491 -0.258 1.00 0.00 H new ATOM 659 N CYS A 43 2.272 7.249 -4.223 1.00 0.00 N ATOM 660 CA CYS A 43 2.105 5.919 -4.799 1.00 0.00 C ATOM 661 C CYS A 43 2.622 4.845 -3.850 1.00 0.00 C ATOM 662 O CYS A 43 3.575 5.067 -3.104 1.00 0.00 O ATOM 663 CB CYS A 43 2.835 5.823 -6.138 1.00 0.00 C ATOM 664 SG CYS A 43 2.897 4.139 -6.829 1.00 0.00 S ATOM 0 H CYS A 43 2.897 7.862 -4.747 1.00 0.00 H new ATOM 0 HA CYS A 43 1.040 5.754 -4.961 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.345 6.481 -6.855 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.853 6.191 -6.012 1.00 0.00 H new ATOM 669 N THR A 44 1.987 3.679 -3.886 1.00 0.00 N ATOM 670 CA THR A 44 2.383 2.567 -3.031 1.00 0.00 C ATOM 671 C THR A 44 2.480 1.274 -3.832 1.00 0.00 C ATOM 672 O THR A 44 2.254 0.186 -3.303 1.00 0.00 O ATOM 673 CB THR A 44 1.386 2.396 -1.886 1.00 0.00 C ATOM 674 OG1 THR A 44 1.966 1.665 -0.821 1.00 0.00 O ATOM 675 CG2 THR A 44 0.121 1.679 -2.301 1.00 0.00 C ATOM 0 H THR A 44 1.196 3.480 -4.498 1.00 0.00 H new ATOM 0 HA THR A 44 3.366 2.792 -2.617 1.00 0.00 H new ATOM 0 HB THR A 44 1.126 3.407 -1.573 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.318 0.816 -1.161 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.545 1.590 -1.443 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.376 2.245 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.371 0.685 -2.671 1.00 0.00 H new ATOM 683 N GLU A 45 2.821 1.399 -5.111 1.00 0.00 N ATOM 684 CA GLU A 45 2.951 0.244 -5.982 1.00 0.00 C ATOM 685 C GLU A 45 3.590 -0.924 -5.241 1.00 0.00 C ATOM 686 O GLU A 45 4.609 -0.764 -4.570 1.00 0.00 O ATOM 687 CB GLU A 45 3.786 0.609 -7.209 1.00 0.00 C ATOM 688 CG GLU A 45 3.097 0.301 -8.526 1.00 0.00 C ATOM 689 CD GLU A 45 4.009 -0.404 -9.511 1.00 0.00 C ATOM 690 OE1 GLU A 45 4.813 0.286 -10.173 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.920 -1.645 -9.618 1.00 0.00 O ATOM 0 H GLU A 45 3.012 2.292 -5.565 1.00 0.00 H new ATOM 0 HA GLU A 45 1.955 -0.060 -6.304 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.024 1.672 -7.173 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.732 0.069 -7.168 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.222 -0.321 -8.337 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.738 1.230 -8.970 1.00 0.00 H new ATOM 698 N ILE A 46 2.983 -2.101 -5.364 1.00 0.00 N ATOM 699 CA ILE A 46 3.491 -3.291 -4.706 1.00 0.00 C ATOM 700 C ILE A 46 3.507 -4.483 -5.657 1.00 0.00 C ATOM 701 O ILE A 46 2.552 -5.257 -5.714 1.00 0.00 O ATOM 702 CB ILE A 46 2.654 -3.648 -3.463 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.622 -2.469 -2.488 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.214 -4.890 -2.785 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.517 -2.567 -1.458 1.00 0.00 C ATOM 0 H ILE A 46 2.138 -2.252 -5.915 1.00 0.00 H new ATOM 0 HA ILE A 46 4.511 -3.067 -4.394 1.00 0.00 H new ATOM 0 HB ILE A 46 1.633 -3.861 -3.779 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.582 -2.406 -1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.501 -1.544 -3.052 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.612 -5.129 -1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.189 -5.728 -3.482 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.243 -4.704 -2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.554 -1.698 -0.801 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.551 -2.599 -1.962 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.649 -3.474 -0.868 1.00 0.00 H new ATOM 717 N ASP A 47 4.598 -4.621 -6.401 1.00 0.00 N ATOM 718 CA ASP A 47 4.742 -5.718 -7.351 1.00 0.00 C ATOM 719 C ASP A 47 5.523 -6.874 -6.736 1.00 0.00 C ATOM 720 O ASP A 47 6.735 -6.985 -6.924 1.00 0.00 O ATOM 721 CB ASP A 47 5.444 -5.231 -8.620 1.00 0.00 C ATOM 722 CG ASP A 47 4.548 -5.301 -9.841 1.00 0.00 C ATOM 723 OD1 ASP A 47 3.479 -4.656 -9.831 1.00 0.00 O ATOM 724 OD2 ASP A 47 4.917 -6.001 -10.807 1.00 0.00 O ATOM 0 H ASP A 47 5.396 -3.987 -6.365 1.00 0.00 H new ATOM 0 HA ASP A 47 3.745 -6.075 -7.609 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.777 -4.203 -8.476 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.336 -5.834 -8.792 1.00 0.00 H new ATOM 729 N THR A 48 4.825 -7.734 -6.003 1.00 0.00 N ATOM 730 CA THR A 48 5.456 -8.881 -5.363 1.00 0.00 C ATOM 731 C THR A 48 5.110 -10.168 -6.105 1.00 0.00 C ATOM 732 O THR A 48 5.066 -10.196 -7.335 1.00 0.00 O ATOM 733 CB THR A 48 5.017 -8.985 -3.903 1.00 0.00 C ATOM 734 OG1 THR A 48 3.604 -9.039 -3.807 1.00 0.00 O ATOM 735 CG2 THR A 48 5.491 -7.827 -3.052 1.00 0.00 C ATOM 0 H THR A 48 3.821 -7.658 -5.837 1.00 0.00 H new ATOM 0 HA THR A 48 6.536 -8.739 -5.397 1.00 0.00 H new ATOM 0 HB THR A 48 5.474 -9.901 -3.528 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.207 -8.762 -4.659 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.145 -7.963 -2.027 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.580 -7.788 -3.065 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.090 -6.895 -3.450 1.00 0.00 H new ATOM 743 N TRP A 49 4.862 -11.232 -5.349 1.00 0.00 N ATOM 744 CA TRP A 49 4.517 -12.519 -5.936 1.00 0.00 C ATOM 745 C TRP A 49 3.012 -12.755 -5.876 1.00 0.00 C ATOM 746 O TRP A 49 2.430 -13.351 -6.783 1.00 0.00 O ATOM 747 CB TRP A 49 5.253 -13.646 -5.211 1.00 0.00 C ATOM 748 CG TRP A 49 5.531 -13.345 -3.770 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.440 -12.452 -3.280 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.895 -13.937 -2.632 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.409 -12.453 -1.906 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.469 -13.357 -1.485 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.897 -14.902 -2.471 1.00 0.00 C ATOM 754 CZ2 TRP A 49 5.076 -13.710 -0.196 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.509 -15.253 -1.192 1.00 0.00 C ATOM 756 CH2 TRP A 49 4.096 -14.657 -0.069 1.00 0.00 C ATOM 0 H TRP A 49 4.894 -11.227 -4.330 1.00 0.00 H new ATOM 0 HA TRP A 49 4.824 -12.510 -6.982 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.660 -14.558 -5.276 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.196 -13.842 -5.722 1.00 0.00 H new ATOM 0 HD1 TRP A 49 7.089 -11.835 -3.884 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.991 -11.875 -1.299 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.437 -15.365 -3.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.528 -13.253 0.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.740 -15.999 -1.056 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.769 -14.951 0.917 1.00 0.00 H new ATOM 767 N ASN A 50 2.386 -12.289 -4.800 1.00 0.00 N ATOM 768 CA ASN A 50 0.952 -12.453 -4.620 1.00 0.00 C ATOM 769 C ASN A 50 0.248 -11.100 -4.556 1.00 0.00 C ATOM 770 O ASN A 50 -0.951 -11.002 -4.818 1.00 0.00 O ATOM 771 CB ASN A 50 0.673 -13.241 -3.341 1.00 0.00 C ATOM 772 CG ASN A 50 1.632 -12.885 -2.223 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.380 -11.802 -2.408 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 1.700 -13.573 -1.204 1.00 0.00 N flip ATOM 0 H ASN A 50 2.852 -11.794 -4.040 1.00 0.00 H new ATOM 0 HA ASN A 50 0.563 -13.002 -5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.349 -13.049 -3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.745 -14.308 -3.552 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.107 -14.397 -1.104 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.350 -13.319 -0.460 1.00 0.00 H new ATOM 781 N VAL A 51 0.998 -10.062 -4.201 1.00 0.00 N ATOM 782 CA VAL A 51 0.441 -8.718 -4.099 1.00 0.00 C ATOM 783 C VAL A 51 0.776 -7.889 -5.332 1.00 0.00 C ATOM 784 O VAL A 51 1.894 -7.945 -5.845 1.00 0.00 O ATOM 785 CB VAL A 51 0.959 -7.989 -2.846 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.893 -6.482 -3.040 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.168 -8.412 -1.618 1.00 0.00 C ATOM 0 H VAL A 51 1.992 -10.125 -3.979 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.641 -8.829 -4.023 1.00 0.00 H new ATOM 0 HB VAL A 51 2.002 -8.266 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.263 -5.983 -2.144 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.508 -6.198 -3.894 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.140 -6.183 -3.221 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.548 -7.887 -0.742 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.884 -8.166 -1.761 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.273 -9.487 -1.470 1.00 0.00 H new ATOM 797 N TYR A 52 -0.200 -7.121 -5.808 1.00 0.00 N ATOM 798 CA TYR A 52 -0.006 -6.282 -6.984 1.00 0.00 C ATOM 799 C TYR A 52 -0.682 -4.924 -6.812 1.00 0.00 C ATOM 800 O TYR A 52 -1.898 -4.803 -6.951 1.00 0.00 O ATOM 801 CB TYR A 52 -0.553 -6.982 -8.228 1.00 0.00 C ATOM 802 CG TYR A 52 -1.049 -6.029 -9.292 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.181 -5.143 -9.917 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.385 -6.016 -9.671 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.630 -4.270 -10.889 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.842 -5.147 -10.642 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.961 -4.276 -11.249 1.00 0.00 C ATOM 808 OH TYR A 52 -2.412 -3.408 -12.217 1.00 0.00 O ATOM 0 H TYR A 52 -1.132 -7.063 -5.397 1.00 0.00 H new ATOM 0 HA TYR A 52 1.065 -6.117 -7.105 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.228 -7.612 -8.653 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.370 -7.641 -7.934 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.862 -5.136 -9.638 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.078 -6.697 -9.199 1.00 0.00 H new ATOM 0 HE1 TYR A 52 0.058 -3.586 -11.364 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.884 -5.149 -10.925 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.298 -3.692 -12.524 1.00 0.00 H new ATOM 818 N ASN A 53 0.119 -3.905 -6.516 1.00 0.00 N ATOM 819 CA ASN A 53 -0.395 -2.553 -6.336 1.00 0.00 C ATOM 820 C ASN A 53 0.058 -1.657 -7.483 1.00 0.00 C ATOM 821 O ASN A 53 1.233 -1.653 -7.848 1.00 0.00 O ATOM 822 CB ASN A 53 0.077 -1.975 -5.000 1.00 0.00 C ATOM 823 CG ASN A 53 -0.541 -0.624 -4.702 1.00 0.00 C ATOM 824 OD1 ASN A 53 0.261 0.430 -4.800 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.728 -0.526 -4.387 1.00 0.00 N flip ATOM 0 H ASN A 53 1.128 -3.991 -6.396 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.484 -2.596 -6.333 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.173 -2.670 -4.198 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.163 -1.880 -5.012 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -2.309 -1.362 -4.323 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.129 0.391 -4.190 1.00 0.00 H new ATOM 832 N LYS A 54 -0.879 -0.906 -8.054 1.00 0.00 N ATOM 833 CA LYS A 54 -0.566 -0.018 -9.167 1.00 0.00 C ATOM 834 C LYS A 54 -1.208 1.352 -8.977 1.00 0.00 C ATOM 835 O LYS A 54 -2.424 1.462 -8.816 1.00 0.00 O ATOM 836 CB LYS A 54 -1.037 -0.636 -10.484 1.00 0.00 C ATOM 837 CG LYS A 54 -1.073 0.348 -11.641 1.00 0.00 C ATOM 838 CD LYS A 54 -2.500 0.664 -12.057 1.00 0.00 C ATOM 839 CE LYS A 54 -3.095 1.773 -11.205 1.00 0.00 C ATOM 840 NZ LYS A 54 -4.229 2.452 -11.891 1.00 0.00 N ATOM 0 H LYS A 54 -1.857 -0.895 -7.765 1.00 0.00 H new ATOM 0 HA LYS A 54 0.516 0.114 -9.198 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.377 -1.464 -10.743 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.034 -1.054 -10.343 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.564 1.268 -11.354 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.528 -0.066 -12.490 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.517 0.960 -13.106 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.113 -0.233 -11.969 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.440 1.358 -10.258 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.322 2.505 -10.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.724 3.068 -11.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.865 3.024 -12.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.890 1.738 -12.258 1.00 0.00 H new ATOM 854 N CYS A 55 -0.382 2.392 -8.996 1.00 0.00 N ATOM 855 CA CYS A 55 -0.861 3.754 -8.826 1.00 0.00 C ATOM 856 C CYS A 55 -0.987 4.455 -10.174 1.00 0.00 C ATOM 857 O CYS A 55 -0.313 4.091 -11.139 1.00 0.00 O ATOM 858 CB CYS A 55 0.099 4.529 -7.928 1.00 0.00 C ATOM 859 SG CYS A 55 0.974 3.497 -6.708 1.00 0.00 S ATOM 0 H CYS A 55 0.626 2.315 -9.128 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.847 3.719 -8.362 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.834 5.036 -8.553 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.459 5.303 -7.400 1.00 0.00 H new ATOM 864 N CYS A 56 -1.850 5.463 -10.235 1.00 0.00 N ATOM 865 CA CYS A 56 -2.059 6.215 -11.466 1.00 0.00 C ATOM 866 C CYS A 56 -2.348 7.683 -11.166 1.00 0.00 C ATOM 867 O CYS A 56 -2.578 8.058 -10.016 1.00 0.00 O ATOM 868 CB CYS A 56 -3.208 5.610 -12.271 1.00 0.00 C ATOM 869 SG CYS A 56 -2.709 4.937 -13.889 1.00 0.00 S ATOM 0 H CYS A 56 -2.416 5.778 -9.447 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.144 6.158 -12.056 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.669 4.815 -11.685 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.970 6.374 -12.427 1.00 0.00 H new ATOM 874 N THR A 57 -2.336 8.508 -12.207 1.00 0.00 N ATOM 875 CA THR A 57 -2.598 9.935 -12.052 1.00 0.00 C ATOM 876 C THR A 57 -3.560 10.430 -13.128 1.00 0.00 C ATOM 877 O THR A 57 -3.578 11.614 -13.462 1.00 0.00 O ATOM 878 CB THR A 57 -1.290 10.725 -12.118 1.00 0.00 C ATOM 879 OG1 THR A 57 -1.028 11.154 -13.442 1.00 0.00 O ATOM 880 CG2 THR A 57 -0.089 9.934 -11.645 1.00 0.00 C ATOM 0 H THR A 57 -2.148 8.215 -13.166 1.00 0.00 H new ATOM 0 HA THR A 57 -3.059 10.091 -11.077 1.00 0.00 H new ATOM 0 HB THR A 57 -1.432 11.574 -11.450 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.715 11.795 -13.720 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.806 10.552 -11.718 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.238 9.632 -10.608 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.031 9.048 -12.268 1.00 0.00 H new ATOM 888 N THR A 58 -4.357 9.513 -13.666 1.00 0.00 N ATOM 889 CA THR A 58 -5.323 9.854 -14.704 1.00 0.00 C ATOM 890 C THR A 58 -6.729 9.426 -14.297 1.00 0.00 C ATOM 891 O THR A 58 -6.902 8.501 -13.503 1.00 0.00 O ATOM 892 CB THR A 58 -4.938 9.188 -16.025 1.00 0.00 C ATOM 893 OG1 THR A 58 -4.696 7.806 -15.838 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.702 9.789 -16.660 1.00 0.00 C ATOM 0 H THR A 58 -4.353 8.528 -13.401 1.00 0.00 H new ATOM 0 HA THR A 58 -5.314 10.936 -14.834 1.00 0.00 H new ATOM 0 HB THR A 58 -5.786 9.354 -16.690 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.038 7.683 -15.122 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.484 9.271 -17.594 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.875 10.846 -16.863 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.856 9.684 -15.981 1.00 0.00 H new ATOM 902 N ASN A 59 -7.732 10.104 -14.847 1.00 0.00 N ATOM 903 CA ASN A 59 -9.122 9.792 -14.540 1.00 0.00 C ATOM 904 C ASN A 59 -9.302 8.295 -14.306 1.00 0.00 C ATOM 905 O ASN A 59 -8.826 7.473 -15.089 1.00 0.00 O ATOM 906 CB ASN A 59 -10.034 10.256 -15.677 1.00 0.00 C ATOM 907 CG ASN A 59 -11.473 10.427 -15.231 1.00 0.00 C ATOM 908 OD1 ASN A 59 -12.325 9.582 -15.504 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.751 11.527 -14.540 1.00 0.00 N ATOM 0 H ASN A 59 -7.607 10.872 -15.507 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.395 10.321 -13.627 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.664 11.202 -16.073 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.992 9.532 -16.491 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.702 11.697 -14.213 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.013 12.201 -14.336 1.00 0.00 H new ATOM 916 N LEU A 60 -9.992 7.949 -13.225 1.00 0.00 N ATOM 917 CA LEU A 60 -10.234 6.554 -12.887 1.00 0.00 C ATOM 918 C LEU A 60 -9.209 5.646 -13.558 1.00 0.00 C ATOM 919 O LEU A 60 -9.557 4.613 -14.130 1.00 0.00 O ATOM 920 CB LEU A 60 -11.647 6.149 -13.306 1.00 0.00 C ATOM 921 CG LEU A 60 -12.761 7.056 -12.782 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.974 6.998 -13.698 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.144 6.664 -11.362 1.00 0.00 C ATOM 0 H LEU A 60 -10.394 8.618 -12.568 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.136 6.442 -11.807 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.696 6.131 -14.395 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.835 5.132 -12.961 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.391 8.081 -12.768 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.756 7.650 -13.308 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.691 7.328 -14.698 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.345 5.974 -13.745 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.938 7.320 -11.005 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.494 5.632 -11.351 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.275 6.759 -10.711 1.00 0.00 H new ATOM 935 N CYS A 61 -7.941 6.040 -13.482 1.00 0.00 N ATOM 936 CA CYS A 61 -6.862 5.264 -14.080 1.00 0.00 C ATOM 937 C CYS A 61 -6.733 3.903 -13.406 1.00 0.00 C ATOM 938 O CYS A 61 -5.869 3.101 -13.762 1.00 0.00 O ATOM 939 CB CYS A 61 -5.540 6.025 -13.975 1.00 0.00 C ATOM 940 SG CYS A 61 -4.248 5.435 -15.116 1.00 0.00 S ATOM 0 H CYS A 61 -7.637 6.892 -13.012 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.101 5.107 -15.132 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.725 7.082 -14.168 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.169 5.948 -12.953 1.00 0.00 H new ATOM 945 N ASN A 62 -7.599 3.647 -12.430 1.00 0.00 N ATOM 946 CA ASN A 62 -7.581 2.383 -11.705 1.00 0.00 C ATOM 947 C ASN A 62 -8.924 1.669 -11.821 1.00 0.00 C ATOM 948 O ASN A 62 -9.761 1.748 -10.922 1.00 0.00 O ATOM 949 CB ASN A 62 -7.242 2.619 -10.232 1.00 0.00 C ATOM 950 CG ASN A 62 -8.042 1.727 -9.305 1.00 0.00 C ATOM 951 OD1 ASN A 62 -7.976 0.501 -9.393 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.807 2.339 -8.407 1.00 0.00 N ATOM 0 H ASN A 62 -8.321 4.299 -12.124 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.813 1.750 -12.150 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.178 2.442 -10.074 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.432 3.663 -9.981 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.369 1.790 -7.756 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.832 3.358 -8.368 1.00 0.00 H new ATOM 959 N THR A 63 -9.125 0.973 -12.937 1.00 0.00 N ATOM 960 CA THR A 63 -10.367 0.246 -13.172 1.00 0.00 C ATOM 961 C THR A 63 -10.150 -1.258 -13.051 1.00 0.00 C ATOM 962 O THR A 63 -11.153 -1.996 -12.963 1.00 0.00 O ATOM 963 CB THR A 63 -10.925 0.584 -14.556 1.00 0.00 C ATOM 964 OG1 THR A 63 -12.340 0.627 -14.529 1.00 0.00 O ATOM 965 CG2 THR A 63 -10.515 -0.407 -15.625 1.00 0.00 C ATOM 966 OXT THR A 63 -8.977 -1.687 -13.049 1.00 0.00 O ATOM 0 H THR A 63 -8.443 0.898 -13.692 1.00 0.00 H new ATOM 0 HA THR A 63 -11.087 0.552 -12.413 1.00 0.00 H new ATOM 0 HB THR A 63 -10.505 1.558 -14.807 1.00 0.00 H new ATOM 0 HG1 THR A 63 -12.634 1.332 -13.915 1.00 0.00 H new ATOM 0 HG21 THR A 63 -10.944 -0.109 -16.582 1.00 0.00 H new ATOM 0 HG22 THR A 63 -9.428 -0.427 -15.705 1.00 0.00 H new ATOM 0 HG23 THR A 63 -10.877 -1.400 -15.359 1.00 0.00 H new