USER MOD reduce.3.24.130724 H: found=0, std=0, add=725, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 724 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 NoAdj-H: A 77 HIS HD1 : A 77 HIS ND1 : A 111 ZNZN :(H bumps) USER MOD NoAdj-H: A 80 HIS HD1 : A 80 HIS ND1 : A 109 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HD1 : A 82 HIS ND1 : A 110 ZNZN :(H bumps) USER MOD Set 1.1: A 41 ASN : amide:sc= -1.38 K(o=-1.5,f=-5.2!) USER MOD Set 1.2: A 48 HIS : no HD1:sc= -0.171 X(o=-1.5,f=-1.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0652 K(o=-0.065,f=-3.2!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 0.606 (180deg=-0.111) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 144:sc= 0.404 (180deg=-0.442) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.187 K(o=-0.19,f=-4.6!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.298 K(o=0.3,f=-6.9!) USER MOD Single : A 33 SER OG : rot -53:sc= 1.35 USER MOD Single : A 47 ASN : amide:sc= -0.896 K(o=-0.9,f=-3!) USER MOD Single : A 50 MET CE :methyl 160:sc= -0.164 (180deg=-0.752) USER MOD Single : A 57 GLN : amide:sc= -1.72! K(o=-1.7!,f=-0.024) USER MOD Single : A 59 ASN : amide:sc= -1.23 K(o=-1.2,f=0) USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.0824 USER MOD Single : A 65 SER OG : rot -19:sc= 0.00131 USER MOD Single : A 69 THR OG1 : rot -80:sc= -0.0327 USER MOD Single : A 76 ASN : amide:sc= -0.0306 K(o=-0.031,f=-1.5) USER MOD Single : A 85 SER OG : rot 89:sc= 1.28 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 3:sc= 1.12 USER MOD Single : A 92 GLN : amide:sc= -0.415 K(o=-0.41,f=-6!) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 105 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0519) USER MOD Single : A 106 TYR OH : rot 180:sc= 0.29 USER MOD Single : A 108 HIS : no HE2:sc= 0.0236 K(o=0.024,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 -23.167 14.176 -1.619 1.00 70.53 N ATOM 2 CA GLY A 9 -23.602 13.130 -2.519 1.00 22.32 C ATOM 3 C GLY A 9 -23.661 13.619 -3.944 1.00 31.13 C ATOM 4 O GLY A 9 -24.637 14.255 -4.358 1.00 2.04 O ATOM 0 HA2 GLY A 9 -22.919 12.283 -2.452 1.00 22.32 H new ATOM 0 HA3 GLY A 9 -24.586 12.772 -2.215 1.00 22.32 H new ATOM 8 N GLY A 10 -22.629 13.332 -4.693 1.00 71.21 N ATOM 9 CA GLY A 10 -22.557 13.785 -6.051 1.00 51.31 C ATOM 10 C GLY A 10 -21.307 14.588 -6.300 1.00 53.43 C ATOM 11 O GLY A 10 -21.222 15.766 -5.923 1.00 24.51 O ATOM 0 H GLY A 10 -21.826 12.785 -4.382 1.00 71.21 H new ATOM 0 HA2 GLY A 10 -22.580 12.927 -6.723 1.00 51.31 H new ATOM 0 HA3 GLY A 10 -23.433 14.393 -6.280 1.00 51.31 H new ATOM 15 N GLY A 11 -20.344 13.970 -6.929 1.00 31.15 N ATOM 16 CA GLY A 11 -19.098 14.627 -7.214 1.00 73.54 C ATOM 17 C GLY A 11 -18.837 14.665 -8.694 1.00 45.33 C ATOM 18 O GLY A 11 -19.317 13.803 -9.435 1.00 13.23 O ATOM 0 H GLY A 11 -20.400 13.005 -7.256 1.00 31.15 H new ATOM 0 HA2 GLY A 11 -19.119 15.642 -6.818 1.00 73.54 H new ATOM 0 HA3 GLY A 11 -18.284 14.106 -6.711 1.00 73.54 H new ATOM 22 N GLY A 12 -18.105 15.653 -9.134 1.00 21.33 N ATOM 23 CA GLY A 12 -17.807 15.769 -10.532 1.00 55.31 C ATOM 24 C GLY A 12 -16.451 15.201 -10.854 1.00 62.12 C ATOM 25 O GLY A 12 -15.553 15.218 -10.006 1.00 41.14 O ATOM 0 H GLY A 12 -17.707 16.385 -8.546 1.00 21.33 H new ATOM 0 HA2 GLY A 12 -18.568 15.248 -11.112 1.00 55.31 H new ATOM 0 HA3 GLY A 12 -17.843 16.818 -10.827 1.00 55.31 H new ATOM 29 N THR A 13 -16.297 14.687 -12.050 1.00 71.50 N ATOM 30 CA THR A 13 -15.030 14.149 -12.474 1.00 54.12 C ATOM 31 C THR A 13 -14.418 15.055 -13.534 1.00 73.13 C ATOM 32 O THR A 13 -15.069 15.425 -14.515 1.00 65.35 O ATOM 33 CB THR A 13 -15.153 12.676 -12.982 1.00 20.31 C ATOM 34 OG1 THR A 13 -13.863 12.150 -13.335 1.00 43.32 O ATOM 35 CG2 THR A 13 -16.099 12.557 -14.173 1.00 42.11 C ATOM 0 H THR A 13 -17.038 14.630 -12.749 1.00 71.50 H new ATOM 0 HA THR A 13 -14.368 14.118 -11.609 1.00 54.12 H new ATOM 0 HB THR A 13 -15.570 12.093 -12.161 1.00 20.31 H new ATOM 0 HG1 THR A 13 -13.961 11.227 -13.649 1.00 43.32 H new ATOM 0 HG21 THR A 13 -16.153 11.516 -14.492 1.00 42.11 H new ATOM 0 HG22 THR A 13 -17.092 12.900 -13.884 1.00 42.11 H new ATOM 0 HG23 THR A 13 -15.728 13.169 -14.995 1.00 42.11 H new ATOM 43 N ASN A 14 -13.184 15.448 -13.315 1.00 41.10 N ATOM 44 CA ASN A 14 -12.499 16.345 -14.233 1.00 20.03 C ATOM 45 C ASN A 14 -11.448 15.587 -14.997 1.00 3.51 C ATOM 46 O ASN A 14 -10.623 14.881 -14.403 1.00 22.44 O ATOM 47 CB ASN A 14 -11.854 17.530 -13.491 1.00 44.02 C ATOM 48 CG ASN A 14 -12.863 18.466 -12.840 1.00 5.30 C ATOM 49 OD1 ASN A 14 -13.961 18.063 -12.464 1.00 60.13 O ATOM 50 ND2 ASN A 14 -12.499 19.726 -12.706 1.00 21.25 N ATOM 0 H ASN A 14 -12.628 15.163 -12.509 1.00 41.10 H new ATOM 0 HA ASN A 14 -13.239 16.746 -14.925 1.00 20.03 H new ATOM 0 HB2 ASN A 14 -11.182 17.145 -12.724 1.00 44.02 H new ATOM 0 HB3 ASN A 14 -11.244 18.099 -14.193 1.00 44.02 H new ATOM 0 HD21 ASN A 14 -13.136 20.398 -12.280 1.00 21.25 H new ATOM 0 HD22 ASN A 14 -11.580 20.028 -13.029 1.00 21.25 H new ATOM 57 N SER A 15 -11.484 15.699 -16.298 1.00 20.33 N ATOM 58 CA SER A 15 -10.527 15.026 -17.146 1.00 21.23 C ATOM 59 C SER A 15 -9.180 15.757 -17.123 1.00 52.11 C ATOM 60 O SER A 15 -9.136 16.993 -17.022 1.00 65.11 O ATOM 61 CB SER A 15 -11.079 14.944 -18.563 1.00 0.02 C ATOM 62 OG SER A 15 -12.407 14.417 -18.557 1.00 45.31 O ATOM 0 H SER A 15 -12.174 16.256 -16.802 1.00 20.33 H new ATOM 0 HA SER A 15 -10.361 14.016 -16.772 1.00 21.23 H new ATOM 0 HB2 SER A 15 -11.077 15.935 -19.017 1.00 0.02 H new ATOM 0 HB3 SER A 15 -10.434 14.312 -19.174 1.00 0.02 H new ATOM 0 HG SER A 15 -12.746 14.373 -19.476 1.00 45.31 H new ATOM 68 N GLY A 16 -8.098 15.005 -17.204 1.00 54.12 N ATOM 69 CA GLY A 16 -6.783 15.598 -17.192 1.00 22.43 C ATOM 70 C GLY A 16 -5.930 15.070 -16.063 1.00 22.52 C ATOM 71 O GLY A 16 -6.441 14.724 -14.989 1.00 62.45 O ATOM 0 H GLY A 16 -8.108 13.988 -17.278 1.00 54.12 H new ATOM 0 HA2 GLY A 16 -6.288 15.400 -18.143 1.00 22.43 H new ATOM 0 HA3 GLY A 16 -6.875 16.680 -17.100 1.00 22.43 H new ATOM 75 N ALA A 17 -4.635 15.013 -16.295 1.00 12.52 N ATOM 76 CA ALA A 17 -3.704 14.501 -15.311 1.00 12.12 C ATOM 77 C ALA A 17 -3.035 15.651 -14.577 1.00 14.44 C ATOM 78 O ALA A 17 -2.639 16.644 -15.191 1.00 64.10 O ATOM 79 CB ALA A 17 -2.661 13.621 -15.987 1.00 30.50 C ATOM 0 H ALA A 17 -4.200 15.318 -17.166 1.00 12.52 H new ATOM 0 HA ALA A 17 -4.250 13.898 -14.586 1.00 12.12 H new ATOM 0 HB1 ALA A 17 -1.966 13.241 -15.239 1.00 30.50 H new ATOM 0 HB2 ALA A 17 -3.156 12.785 -16.481 1.00 30.50 H new ATOM 0 HB3 ALA A 17 -2.114 14.207 -16.726 1.00 30.50 H new ATOM 85 N GLY A 18 -2.934 15.529 -13.264 1.00 1.01 N ATOM 86 CA GLY A 18 -2.294 16.555 -12.459 1.00 60.15 C ATOM 87 C GLY A 18 -3.187 17.752 -12.189 1.00 32.40 C ATOM 88 O GLY A 18 -2.749 18.732 -11.588 1.00 21.24 O ATOM 0 H GLY A 18 -3.286 14.732 -12.734 1.00 1.01 H new ATOM 0 HA2 GLY A 18 -1.984 16.120 -11.509 1.00 60.15 H new ATOM 0 HA3 GLY A 18 -1.390 16.892 -12.965 1.00 60.15 H new ATOM 92 N LYS A 19 -4.437 17.681 -12.627 1.00 24.14 N ATOM 93 CA LYS A 19 -5.366 18.796 -12.444 1.00 52.41 C ATOM 94 C LYS A 19 -6.037 18.780 -11.083 1.00 52.51 C ATOM 95 O LYS A 19 -6.656 19.768 -10.675 1.00 63.13 O ATOM 96 CB LYS A 19 -6.414 18.852 -13.553 1.00 72.23 C ATOM 97 CG LYS A 19 -5.852 19.208 -14.912 1.00 12.04 C ATOM 98 CD LYS A 19 -6.949 19.278 -15.955 1.00 45.44 C ATOM 99 CE LYS A 19 -6.392 19.657 -17.315 1.00 23.02 C ATOM 100 NZ LYS A 19 -7.454 19.728 -18.339 1.00 22.41 N ATOM 0 H LYS A 19 -4.832 16.872 -13.108 1.00 24.14 H new ATOM 0 HA LYS A 19 -4.760 19.700 -12.500 1.00 52.41 H new ATOM 0 HB2 LYS A 19 -6.911 17.884 -13.619 1.00 72.23 H new ATOM 0 HB3 LYS A 19 -7.176 19.584 -13.283 1.00 72.23 H new ATOM 0 HG2 LYS A 19 -5.337 20.167 -14.856 1.00 12.04 H new ATOM 0 HG3 LYS A 19 -5.111 18.466 -15.208 1.00 12.04 H new ATOM 0 HD2 LYS A 19 -7.453 18.314 -16.022 1.00 45.44 H new ATOM 0 HD3 LYS A 19 -7.698 20.009 -15.650 1.00 45.44 H new ATOM 0 HE2 LYS A 19 -5.888 20.621 -17.246 1.00 23.02 H new ATOM 0 HE3 LYS A 19 -5.642 18.926 -17.618 1.00 23.02 H new ATOM 0 HZ1 LYS A 19 -7.036 19.989 -19.255 1.00 22.41 H new ATOM 0 HZ2 LYS A 19 -7.919 18.801 -18.422 1.00 22.41 H new ATOM 0 HZ3 LYS A 19 -8.156 20.443 -18.062 1.00 22.41 H new ATOM 114 N LYS A 20 -5.923 17.673 -10.381 1.00 30.44 N ATOM 115 CA LYS A 20 -6.528 17.570 -9.070 1.00 40.13 C ATOM 116 C LYS A 20 -5.677 18.291 -8.053 1.00 23.11 C ATOM 117 O LYS A 20 -4.449 18.252 -8.126 1.00 54.23 O ATOM 118 CB LYS A 20 -6.664 16.110 -8.625 1.00 54.23 C ATOM 119 CG LYS A 20 -7.581 15.257 -9.474 1.00 1.21 C ATOM 120 CD LYS A 20 -7.665 13.845 -8.917 1.00 32.11 C ATOM 121 CE LYS A 20 -8.509 12.938 -9.797 1.00 72.34 C ATOM 122 NZ LYS A 20 -9.890 13.442 -9.974 1.00 42.44 N ATOM 0 H LYS A 20 -5.423 16.840 -10.691 1.00 30.44 H new ATOM 0 HA LYS A 20 -7.519 18.018 -9.135 1.00 40.13 H new ATOM 0 HB2 LYS A 20 -5.673 15.655 -8.620 1.00 54.23 H new ATOM 0 HB3 LYS A 20 -7.027 16.093 -7.598 1.00 54.23 H new ATOM 0 HG2 LYS A 20 -8.576 15.702 -9.504 1.00 1.21 H new ATOM 0 HG3 LYS A 20 -7.213 15.228 -10.500 1.00 1.21 H new ATOM 0 HD2 LYS A 20 -6.661 13.430 -8.826 1.00 32.11 H new ATOM 0 HD3 LYS A 20 -8.090 13.875 -7.914 1.00 32.11 H new ATOM 0 HE2 LYS A 20 -8.034 12.840 -10.773 1.00 72.34 H new ATOM 0 HE3 LYS A 20 -8.543 11.941 -9.358 1.00 72.34 H new ATOM 0 HZ1 LYS A 20 -10.566 12.674 -9.789 1.00 42.44 H new ATOM 0 HZ2 LYS A 20 -10.063 14.223 -9.309 1.00 42.44 H new ATOM 0 HZ3 LYS A 20 -10.012 13.784 -10.948 1.00 42.44 H new ATOM 136 N ARG A 21 -6.311 18.958 -7.124 1.00 42.44 N ATOM 137 CA ARG A 21 -5.596 19.494 -6.000 1.00 24.10 C ATOM 138 C ARG A 21 -5.466 18.371 -4.989 1.00 32.21 C ATOM 139 O ARG A 21 -6.474 17.847 -4.498 1.00 11.31 O ATOM 140 CB ARG A 21 -6.337 20.695 -5.396 1.00 3.24 C ATOM 141 CG ARG A 21 -5.606 21.351 -4.232 1.00 32.21 C ATOM 142 CD ARG A 21 -4.309 22.020 -4.678 1.00 15.31 C ATOM 143 NE ARG A 21 -4.543 23.136 -5.598 1.00 64.54 N ATOM 144 CZ ARG A 21 -3.598 23.721 -6.346 1.00 35.20 C ATOM 145 NH1 ARG A 21 -2.336 23.300 -6.290 1.00 3.15 N ATOM 146 NH2 ARG A 21 -3.917 24.738 -7.138 1.00 31.31 N ATOM 0 H ARG A 21 -7.314 19.141 -7.125 1.00 42.44 H new ATOM 0 HA ARG A 21 -4.614 19.857 -6.304 1.00 24.10 H new ATOM 0 HB2 ARG A 21 -6.499 21.439 -6.176 1.00 3.24 H new ATOM 0 HB3 ARG A 21 -7.320 20.369 -5.057 1.00 3.24 H new ATOM 0 HG2 ARG A 21 -6.256 22.093 -3.767 1.00 32.21 H new ATOM 0 HG3 ARG A 21 -5.385 20.601 -3.473 1.00 32.21 H new ATOM 0 HD2 ARG A 21 -3.770 22.382 -3.802 1.00 15.31 H new ATOM 0 HD3 ARG A 21 -3.670 21.281 -5.162 1.00 15.31 H new ATOM 0 HE ARG A 21 -5.495 23.494 -5.675 1.00 64.54 H new ATOM 0 HH11 ARG A 21 -2.083 22.527 -5.675 1.00 3.15 H new ATOM 0 HH12 ARG A 21 -1.622 23.751 -6.863 1.00 3.15 H new ATOM 0 HH21 ARG A 21 -4.880 25.072 -7.176 1.00 31.31 H new ATOM 0 HH22 ARG A 21 -3.199 25.185 -7.708 1.00 31.31 H new ATOM 160 N PHE A 22 -4.249 17.991 -4.682 1.00 33.42 N ATOM 161 CA PHE A 22 -4.019 16.802 -3.886 1.00 54.31 C ATOM 162 C PHE A 22 -4.016 17.081 -2.392 1.00 14.33 C ATOM 163 O PHE A 22 -3.056 16.775 -1.678 1.00 21.23 O ATOM 164 CB PHE A 22 -2.769 16.052 -4.346 1.00 32.13 C ATOM 165 CG PHE A 22 -2.887 15.534 -5.757 1.00 1.33 C ATOM 166 CD1 PHE A 22 -3.662 14.416 -6.033 1.00 30.21 C ATOM 167 CD2 PHE A 22 -2.234 16.164 -6.801 1.00 13.14 C ATOM 168 CE1 PHE A 22 -3.784 13.940 -7.326 1.00 4.45 C ATOM 169 CE2 PHE A 22 -2.354 15.694 -8.099 1.00 61.23 C ATOM 170 CZ PHE A 22 -3.130 14.581 -8.359 1.00 50.34 C ATOM 0 H PHE A 22 -3.403 18.484 -4.968 1.00 33.42 H new ATOM 0 HA PHE A 22 -4.869 16.142 -4.057 1.00 54.31 H new ATOM 0 HB2 PHE A 22 -1.907 16.715 -4.278 1.00 32.13 H new ATOM 0 HB3 PHE A 22 -2.583 15.217 -3.671 1.00 32.13 H new ATOM 0 HD1 PHE A 22 -4.176 13.912 -5.228 1.00 30.21 H new ATOM 0 HD2 PHE A 22 -1.623 17.032 -6.602 1.00 13.14 H new ATOM 0 HE1 PHE A 22 -4.390 13.069 -7.527 1.00 4.45 H new ATOM 0 HE2 PHE A 22 -1.842 16.197 -8.906 1.00 61.23 H new ATOM 0 HZ PHE A 22 -3.225 14.213 -9.370 1.00 50.34 H new ATOM 180 N GLU A 23 -5.106 17.677 -1.933 1.00 74.24 N ATOM 181 CA GLU A 23 -5.349 17.885 -0.512 1.00 22.45 C ATOM 182 C GLU A 23 -5.989 16.653 0.093 1.00 60.23 C ATOM 183 O GLU A 23 -6.134 16.552 1.317 1.00 65.23 O ATOM 184 CB GLU A 23 -6.237 19.105 -0.267 1.00 12.25 C ATOM 185 CG GLU A 23 -5.582 20.419 -0.620 1.00 63.01 C ATOM 186 CD GLU A 23 -4.362 20.704 0.225 1.00 32.21 C ATOM 187 OE1 GLU A 23 -4.495 20.832 1.460 1.00 43.02 O ATOM 188 OE2 GLU A 23 -3.254 20.820 -0.346 1.00 12.02 O ATOM 0 H GLU A 23 -5.849 18.031 -2.536 1.00 74.24 H new ATOM 0 HA GLU A 23 -4.387 18.067 -0.034 1.00 22.45 H new ATOM 0 HB2 GLU A 23 -7.152 18.999 -0.849 1.00 12.25 H new ATOM 0 HB3 GLU A 23 -6.528 19.126 0.783 1.00 12.25 H new ATOM 0 HG2 GLU A 23 -5.297 20.408 -1.672 1.00 63.01 H new ATOM 0 HG3 GLU A 23 -6.304 21.226 -0.494 1.00 63.01 H new ATOM 195 N VAL A 24 -6.392 15.721 -0.774 1.00 13.53 N ATOM 196 CA VAL A 24 -7.015 14.482 -0.334 1.00 54.54 C ATOM 197 C VAL A 24 -5.965 13.576 0.294 1.00 35.32 C ATOM 198 O VAL A 24 -5.409 12.681 -0.347 1.00 3.31 O ATOM 199 CB VAL A 24 -7.722 13.729 -1.492 1.00 43.51 C ATOM 200 CG1 VAL A 24 -8.569 12.579 -0.963 1.00 3.00 C ATOM 201 CG2 VAL A 24 -8.568 14.679 -2.329 1.00 24.52 C ATOM 0 H VAL A 24 -6.295 15.806 -1.786 1.00 13.53 H new ATOM 0 HA VAL A 24 -7.778 14.746 0.399 1.00 54.54 H new ATOM 0 HB VAL A 24 -6.947 13.311 -2.134 1.00 43.51 H new ATOM 0 HG11 VAL A 24 -9.052 12.070 -1.797 1.00 3.00 H new ATOM 0 HG12 VAL A 24 -7.932 11.875 -0.427 1.00 3.00 H new ATOM 0 HG13 VAL A 24 -9.329 12.968 -0.286 1.00 3.00 H new ATOM 0 HG21 VAL A 24 -9.051 14.124 -3.133 1.00 24.52 H new ATOM 0 HG22 VAL A 24 -9.328 15.141 -1.699 1.00 24.52 H new ATOM 0 HG23 VAL A 24 -7.931 15.454 -2.756 1.00 24.52 H new ATOM 211 N LYS A 25 -5.661 13.867 1.528 1.00 11.35 N ATOM 212 CA LYS A 25 -4.718 13.127 2.308 1.00 62.31 C ATOM 213 C LYS A 25 -5.079 13.208 3.767 1.00 30.14 C ATOM 214 O LYS A 25 -5.773 14.132 4.186 1.00 70.54 O ATOM 215 CB LYS A 25 -3.258 13.574 2.031 1.00 72.35 C ATOM 216 CG LYS A 25 -3.030 15.089 1.931 1.00 4.03 C ATOM 217 CD LYS A 25 -3.120 15.804 3.271 1.00 31.03 C ATOM 218 CE LYS A 25 -2.867 17.288 3.090 1.00 15.30 C ATOM 219 NZ LYS A 25 -2.949 18.042 4.359 1.00 21.01 N ATOM 0 H LYS A 25 -6.077 14.651 2.031 1.00 11.35 H new ATOM 0 HA LYS A 25 -4.769 12.080 2.009 1.00 62.31 H new ATOM 0 HB2 LYS A 25 -2.621 13.182 2.824 1.00 72.35 H new ATOM 0 HB3 LYS A 25 -2.928 13.114 1.100 1.00 72.35 H new ATOM 0 HG2 LYS A 25 -2.048 15.273 1.495 1.00 4.03 H new ATOM 0 HG3 LYS A 25 -3.766 15.515 1.250 1.00 4.03 H new ATOM 0 HD2 LYS A 25 -4.105 15.646 3.710 1.00 31.03 H new ATOM 0 HD3 LYS A 25 -2.391 15.385 3.965 1.00 31.03 H new ATOM 0 HE2 LYS A 25 -1.880 17.433 2.650 1.00 15.30 H new ATOM 0 HE3 LYS A 25 -3.593 17.692 2.385 1.00 15.30 H new ATOM 0 HZ1 LYS A 25 -2.768 19.050 4.176 1.00 21.01 H new ATOM 0 HZ2 LYS A 25 -3.898 17.929 4.769 1.00 21.01 H new ATOM 0 HZ3 LYS A 25 -2.239 17.678 5.026 1.00 21.01 H new ATOM 233 N LYS A 26 -4.637 12.243 4.520 1.00 62.14 N ATOM 234 CA LYS A 26 -4.892 12.209 5.928 1.00 4.11 C ATOM 235 C LYS A 26 -3.536 12.167 6.626 1.00 14.20 C ATOM 236 O LYS A 26 -2.512 12.417 5.980 1.00 71.11 O ATOM 237 CB LYS A 26 -5.769 10.981 6.264 1.00 31.32 C ATOM 238 CG LYS A 26 -6.481 11.021 7.626 1.00 74.20 C ATOM 239 CD LYS A 26 -7.510 12.142 7.709 1.00 32.34 C ATOM 240 CE LYS A 26 -8.712 11.876 6.816 1.00 32.53 C ATOM 241 NZ LYS A 26 -9.453 10.653 7.218 1.00 22.11 N ATOM 0 H LYS A 26 -4.088 11.456 4.173 1.00 62.14 H new ATOM 0 HA LYS A 26 -5.442 13.087 6.268 1.00 4.11 H new ATOM 0 HB2 LYS A 26 -6.523 10.872 5.484 1.00 31.32 H new ATOM 0 HB3 LYS A 26 -5.142 10.090 6.229 1.00 31.32 H new ATOM 0 HG2 LYS A 26 -6.974 10.065 7.804 1.00 74.20 H new ATOM 0 HG3 LYS A 26 -5.741 11.151 8.416 1.00 74.20 H new ATOM 0 HD2 LYS A 26 -7.842 12.254 8.741 1.00 32.34 H new ATOM 0 HD3 LYS A 26 -7.044 13.084 7.420 1.00 32.34 H new ATOM 0 HE2 LYS A 26 -9.384 12.733 6.850 1.00 32.53 H new ATOM 0 HE3 LYS A 26 -8.379 11.773 5.783 1.00 32.53 H new ATOM 0 HZ1 LYS A 26 -10.472 10.801 7.072 1.00 22.11 H new ATOM 0 HZ2 LYS A 26 -9.133 9.848 6.642 1.00 22.11 H new ATOM 0 HZ3 LYS A 26 -9.273 10.453 8.223 1.00 22.11 H new ATOM 255 N SER A 27 -3.516 11.854 7.898 1.00 13.20 N ATOM 256 CA SER A 27 -2.311 11.891 8.683 1.00 64.22 C ATOM 257 C SER A 27 -1.247 10.926 8.165 1.00 14.13 C ATOM 258 O SER A 27 -1.539 9.788 7.760 1.00 20.41 O ATOM 259 CB SER A 27 -2.667 11.593 10.129 1.00 62.01 C ATOM 260 OG SER A 27 -3.727 12.444 10.544 1.00 3.30 O ATOM 0 H SER A 27 -4.343 11.564 8.420 1.00 13.20 H new ATOM 0 HA SER A 27 -1.874 12.886 8.605 1.00 64.22 H new ATOM 0 HB2 SER A 27 -2.963 10.549 10.234 1.00 62.01 H new ATOM 0 HB3 SER A 27 -1.796 11.743 10.767 1.00 62.01 H new ATOM 0 HG SER A 27 -3.957 12.249 11.477 1.00 3.30 H new ATOM 266 N ASN A 28 -0.021 11.406 8.158 1.00 1.21 N ATOM 267 CA ASN A 28 1.126 10.636 7.717 1.00 64.12 C ATOM 268 C ASN A 28 2.013 10.275 8.898 1.00 11.00 C ATOM 269 O ASN A 28 2.761 9.296 8.847 1.00 61.52 O ATOM 270 CB ASN A 28 1.935 11.391 6.641 1.00 51.30 C ATOM 271 CG ASN A 28 2.508 12.724 7.105 1.00 62.01 C ATOM 272 OD1 ASN A 28 1.948 13.399 7.972 1.00 1.51 O ATOM 273 ND2 ASN A 28 3.623 13.112 6.524 1.00 40.45 N ATOM 0 H ASN A 28 0.211 12.352 8.461 1.00 1.21 H new ATOM 0 HA ASN A 28 0.754 9.716 7.266 1.00 64.12 H new ATOM 0 HB2 ASN A 28 2.754 10.754 6.306 1.00 51.30 H new ATOM 0 HB3 ASN A 28 1.293 11.566 5.777 1.00 51.30 H new ATOM 0 HD21 ASN A 28 4.053 13.999 6.787 1.00 40.45 H new ATOM 0 HD22 ASN A 28 4.057 12.526 5.811 1.00 40.45 H new ATOM 280 N ALA A 29 1.933 11.076 9.958 1.00 33.24 N ATOM 281 CA ALA A 29 2.648 10.784 11.190 1.00 62.25 C ATOM 282 C ALA A 29 2.068 9.536 11.824 1.00 4.03 C ATOM 283 O ALA A 29 2.785 8.703 12.378 1.00 42.21 O ATOM 284 CB ALA A 29 2.558 11.958 12.149 1.00 64.43 C ATOM 0 H ALA A 29 1.379 11.932 9.985 1.00 33.24 H new ATOM 0 HA ALA A 29 3.700 10.615 10.962 1.00 62.25 H new ATOM 0 HB1 ALA A 29 3.099 11.722 13.065 1.00 64.43 H new ATOM 0 HB2 ALA A 29 2.998 12.841 11.686 1.00 64.43 H new ATOM 0 HB3 ALA A 29 1.512 12.155 12.385 1.00 64.43 H new ATOM 290 N SER A 30 0.758 9.422 11.738 1.00 14.22 N ATOM 291 CA SER A 30 0.062 8.236 12.157 1.00 22.41 C ATOM 292 C SER A 30 0.257 7.152 11.106 1.00 40.32 C ATOM 293 O SER A 30 0.203 7.428 9.899 1.00 62.21 O ATOM 294 CB SER A 30 -1.420 8.554 12.323 1.00 44.41 C ATOM 295 OG SER A 30 -1.593 9.739 13.093 1.00 51.23 O ATOM 0 H SER A 30 0.150 10.155 11.373 1.00 14.22 H new ATOM 0 HA SER A 30 0.455 7.885 13.111 1.00 22.41 H new ATOM 0 HB2 SER A 30 -1.883 8.679 11.344 1.00 44.41 H new ATOM 0 HB3 SER A 30 -1.925 7.720 12.810 1.00 44.41 H new ATOM 0 HG SER A 30 -2.549 9.930 13.189 1.00 51.23 H new ATOM 301 N ALA A 31 0.475 5.941 11.545 1.00 52.51 N ATOM 302 CA ALA A 31 0.719 4.861 10.630 1.00 20.24 C ATOM 303 C ALA A 31 -0.223 3.709 10.896 1.00 55.23 C ATOM 304 O ALA A 31 -0.395 3.273 12.036 1.00 52.42 O ATOM 305 CB ALA A 31 2.166 4.415 10.710 1.00 2.12 C ATOM 0 H ALA A 31 0.488 5.679 12.531 1.00 52.51 H new ATOM 0 HA ALA A 31 0.530 5.217 9.617 1.00 20.24 H new ATOM 0 HB1 ALA A 31 2.334 3.596 10.010 1.00 2.12 H new ATOM 0 HB2 ALA A 31 2.819 5.250 10.455 1.00 2.12 H new ATOM 0 HB3 ALA A 31 2.387 4.078 11.723 1.00 2.12 H new ATOM 311 N GLN A 32 -0.834 3.233 9.842 1.00 53.31 N ATOM 312 CA GLN A 32 -1.777 2.136 9.912 1.00 2.30 C ATOM 313 C GLN A 32 -1.410 1.089 8.874 1.00 74.30 C ATOM 314 O GLN A 32 -2.254 0.325 8.407 1.00 65.43 O ATOM 315 CB GLN A 32 -3.226 2.640 9.697 1.00 63.52 C ATOM 316 CG GLN A 32 -3.516 3.325 8.352 1.00 51.11 C ATOM 317 CD GLN A 32 -2.870 4.698 8.201 1.00 54.34 C ATOM 318 OE1 GLN A 32 -1.747 4.827 7.705 1.00 75.11 O ATOM 319 NE2 GLN A 32 -3.567 5.724 8.624 1.00 50.42 N ATOM 0 H GLN A 32 -0.693 3.597 8.900 1.00 53.31 H new ATOM 0 HA GLN A 32 -1.728 1.687 10.904 1.00 2.30 H new ATOM 0 HB2 GLN A 32 -3.902 1.792 9.802 1.00 63.52 H new ATOM 0 HB3 GLN A 32 -3.467 3.340 10.497 1.00 63.52 H new ATOM 0 HG2 GLN A 32 -3.167 2.680 7.545 1.00 51.11 H new ATOM 0 HG3 GLN A 32 -4.595 3.428 8.234 1.00 51.11 H new ATOM 0 HE21 GLN A 32 -4.492 5.580 9.029 1.00 50.42 H new ATOM 0 HE22 GLN A 32 -3.184 6.666 8.549 1.00 50.42 H new ATOM 328 N SER A 33 -0.139 1.040 8.550 1.00 0.32 N ATOM 329 CA SER A 33 0.356 0.200 7.487 1.00 23.21 C ATOM 330 C SER A 33 0.509 -1.249 7.944 1.00 43.44 C ATOM 331 O SER A 33 1.424 -1.578 8.702 1.00 44.03 O ATOM 332 CB SER A 33 1.701 0.743 7.021 1.00 4.33 C ATOM 333 OG SER A 33 1.624 2.150 6.819 1.00 3.44 O ATOM 0 H SER A 33 0.584 1.585 9.020 1.00 0.32 H new ATOM 0 HA SER A 33 -0.362 0.211 6.667 1.00 23.21 H new ATOM 0 HB2 SER A 33 2.468 0.517 7.762 1.00 4.33 H new ATOM 0 HB3 SER A 33 1.998 0.252 6.094 1.00 4.33 H new ATOM 0 HG SER A 33 0.879 2.354 6.216 1.00 3.44 H new ATOM 339 N ALA A 34 -0.404 -2.102 7.513 1.00 20.24 N ATOM 340 CA ALA A 34 -0.249 -3.527 7.730 1.00 53.12 C ATOM 341 C ALA A 34 0.896 -4.025 6.852 1.00 21.01 C ATOM 342 O ALA A 34 1.087 -3.535 5.734 1.00 14.13 O ATOM 343 CB ALA A 34 -1.548 -4.260 7.436 1.00 74.40 C ATOM 0 H ALA A 34 -1.253 -1.835 7.015 1.00 20.24 H new ATOM 0 HA ALA A 34 -0.009 -3.726 8.774 1.00 53.12 H new ATOM 0 HB1 ALA A 34 -1.410 -5.328 7.605 1.00 74.40 H new ATOM 0 HB2 ALA A 34 -2.333 -3.887 8.094 1.00 74.40 H new ATOM 0 HB3 ALA A 34 -1.834 -4.091 6.398 1.00 74.40 H new ATOM 349 N TRP A 35 1.658 -4.974 7.342 1.00 12.32 N ATOM 350 CA TRP A 35 2.901 -5.328 6.688 1.00 53.44 C ATOM 351 C TRP A 35 2.739 -6.441 5.659 1.00 73.11 C ATOM 352 O TRP A 35 2.635 -7.624 6.008 1.00 72.25 O ATOM 353 CB TRP A 35 3.975 -5.686 7.718 1.00 11.14 C ATOM 354 CG TRP A 35 4.323 -4.541 8.623 1.00 44.34 C ATOM 355 CD1 TRP A 35 3.926 -4.371 9.919 1.00 50.34 C ATOM 356 CD2 TRP A 35 5.123 -3.396 8.297 1.00 71.54 C ATOM 357 NE1 TRP A 35 4.435 -3.197 10.417 1.00 24.12 N ATOM 358 CE2 TRP A 35 5.171 -2.580 9.441 1.00 71.23 C ATOM 359 CE3 TRP A 35 5.806 -2.984 7.147 1.00 45.10 C ATOM 360 CZ2 TRP A 35 5.873 -1.378 9.471 1.00 23.45 C ATOM 361 CZ3 TRP A 35 6.501 -1.789 7.179 1.00 12.02 C ATOM 362 CH2 TRP A 35 6.529 -0.999 8.333 1.00 63.21 C ATOM 0 H TRP A 35 1.445 -5.512 8.182 1.00 12.32 H new ATOM 0 HA TRP A 35 3.223 -4.445 6.136 1.00 53.44 H new ATOM 0 HB2 TRP A 35 3.628 -6.526 8.320 1.00 11.14 H new ATOM 0 HB3 TRP A 35 4.874 -6.017 7.198 1.00 11.14 H new ATOM 0 HD1 TRP A 35 3.303 -5.059 10.471 1.00 50.34 H new ATOM 0 HE1 TRP A 35 4.288 -2.842 11.362 1.00 24.12 H new ATOM 0 HE3 TRP A 35 5.791 -3.588 6.252 1.00 45.10 H new ATOM 0 HZ2 TRP A 35 5.898 -0.767 10.361 1.00 23.45 H new ATOM 0 HZ3 TRP A 35 7.031 -1.460 6.298 1.00 12.02 H new ATOM 0 HH2 TRP A 35 7.080 -0.070 8.325 1.00 63.21 H new ATOM 373 N ASP A 36 2.705 -6.037 4.404 1.00 61.24 N ATOM 374 CA ASP A 36 2.740 -6.932 3.248 1.00 5.51 C ATOM 375 C ASP A 36 3.526 -6.252 2.156 1.00 61.13 C ATOM 376 O ASP A 36 3.223 -5.117 1.804 1.00 52.31 O ATOM 377 CB ASP A 36 1.328 -7.241 2.704 1.00 41.30 C ATOM 378 CG ASP A 36 0.505 -8.161 3.572 1.00 70.41 C ATOM 379 OD1 ASP A 36 0.761 -9.388 3.564 1.00 63.31 O ATOM 380 OD2 ASP A 36 -0.428 -7.683 4.240 1.00 3.45 O ATOM 0 H ASP A 36 2.651 -5.052 4.146 1.00 61.24 H new ATOM 0 HA ASP A 36 3.194 -7.872 3.560 1.00 5.51 H new ATOM 0 HB2 ASP A 36 0.788 -6.302 2.579 1.00 41.30 H new ATOM 0 HB3 ASP A 36 1.424 -7.687 1.714 1.00 41.30 H new ATOM 385 N ILE A 37 4.532 -6.907 1.619 1.00 33.31 N ATOM 386 CA ILE A 37 5.276 -6.304 0.535 1.00 72.22 C ATOM 387 C ILE A 37 4.835 -6.893 -0.794 1.00 10.12 C ATOM 388 O ILE A 37 5.082 -8.063 -1.106 1.00 54.12 O ATOM 389 CB ILE A 37 6.816 -6.423 0.702 1.00 15.43 C ATOM 390 CG1 ILE A 37 7.247 -7.884 0.757 1.00 63.23 C ATOM 391 CG2 ILE A 37 7.267 -5.685 1.962 1.00 74.54 C ATOM 392 CD1 ILE A 37 8.741 -8.089 0.724 1.00 44.42 C ATOM 0 H ILE A 37 4.848 -7.834 1.906 1.00 33.31 H new ATOM 0 HA ILE A 37 5.050 -5.238 0.557 1.00 72.22 H new ATOM 0 HB ILE A 37 7.292 -5.964 -0.165 1.00 15.43 H new ATOM 0 HG12 ILE A 37 6.850 -8.334 1.667 1.00 63.23 H new ATOM 0 HG13 ILE A 37 6.800 -8.415 -0.083 1.00 63.23 H new ATOM 0 HG21 ILE A 37 8.348 -5.775 2.069 1.00 74.54 H new ATOM 0 HG22 ILE A 37 6.997 -4.632 1.883 1.00 74.54 H new ATOM 0 HG23 ILE A 37 6.779 -6.121 2.833 1.00 74.54 H new ATOM 0 HD11 ILE A 37 8.963 -9.155 0.767 1.00 44.42 H new ATOM 0 HD12 ILE A 37 9.145 -7.671 -0.198 1.00 44.42 H new ATOM 0 HD13 ILE A 37 9.196 -7.589 1.579 1.00 44.42 H new ATOM 404 N VAL A 38 4.139 -6.100 -1.551 1.00 0.15 N ATOM 405 CA VAL A 38 3.647 -6.499 -2.855 1.00 1.25 C ATOM 406 C VAL A 38 3.704 -5.286 -3.774 1.00 63.24 C ATOM 407 O VAL A 38 3.415 -4.187 -3.339 1.00 13.31 O ATOM 408 CB VAL A 38 2.166 -6.990 -2.790 1.00 21.34 C ATOM 409 CG1 VAL A 38 1.684 -7.495 -4.136 1.00 54.10 C ATOM 410 CG2 VAL A 38 1.945 -8.040 -1.715 1.00 24.45 C ATOM 0 H VAL A 38 3.889 -5.147 -1.288 1.00 0.15 H new ATOM 0 HA VAL A 38 4.266 -7.319 -3.220 1.00 1.25 H new ATOM 0 HB VAL A 38 1.571 -6.118 -2.518 1.00 21.34 H new ATOM 0 HG11 VAL A 38 0.650 -7.828 -4.051 1.00 54.10 H new ATOM 0 HG12 VAL A 38 1.747 -6.692 -4.870 1.00 54.10 H new ATOM 0 HG13 VAL A 38 2.308 -8.329 -4.456 1.00 54.10 H new ATOM 0 HG21 VAL A 38 0.899 -8.345 -1.714 1.00 24.45 H new ATOM 0 HG22 VAL A 38 2.576 -8.906 -1.917 1.00 24.45 H new ATOM 0 HG23 VAL A 38 2.202 -7.623 -0.741 1.00 24.45 H new ATOM 420 N VAL A 39 4.110 -5.471 -5.015 1.00 34.25 N ATOM 421 CA VAL A 39 4.081 -4.375 -5.980 1.00 61.52 C ATOM 422 C VAL A 39 2.631 -4.009 -6.344 1.00 63.20 C ATOM 423 O VAL A 39 2.289 -2.841 -6.487 1.00 71.41 O ATOM 424 CB VAL A 39 4.915 -4.656 -7.256 1.00 14.11 C ATOM 425 CG1 VAL A 39 4.839 -3.474 -8.224 1.00 51.01 C ATOM 426 CG2 VAL A 39 6.364 -4.961 -6.892 1.00 45.41 C ATOM 0 H VAL A 39 4.461 -6.356 -5.381 1.00 34.25 H new ATOM 0 HA VAL A 39 4.553 -3.523 -5.490 1.00 61.52 H new ATOM 0 HB VAL A 39 4.495 -5.530 -7.753 1.00 14.11 H new ATOM 0 HG11 VAL A 39 5.431 -3.693 -9.112 1.00 51.01 H new ATOM 0 HG12 VAL A 39 3.801 -3.306 -8.512 1.00 51.01 H new ATOM 0 HG13 VAL A 39 5.230 -2.580 -7.738 1.00 51.01 H new ATOM 0 HG21 VAL A 39 6.934 -5.156 -7.800 1.00 45.41 H new ATOM 0 HG22 VAL A 39 6.795 -4.107 -6.369 1.00 45.41 H new ATOM 0 HG23 VAL A 39 6.400 -5.838 -6.246 1.00 45.41 H new ATOM 436 N ASP A 40 1.788 -5.026 -6.513 1.00 31.41 N ATOM 437 CA ASP A 40 0.384 -4.806 -6.902 1.00 41.41 C ATOM 438 C ASP A 40 -0.546 -4.506 -5.718 1.00 22.55 C ATOM 439 O ASP A 40 -1.769 -4.497 -5.866 1.00 24.34 O ATOM 440 CB ASP A 40 -0.193 -5.921 -7.807 1.00 2.10 C ATOM 441 CG ASP A 40 -0.121 -7.324 -7.233 1.00 62.15 C ATOM 442 OD1 ASP A 40 -1.014 -7.703 -6.444 1.00 64.24 O ATOM 443 OD2 ASP A 40 0.813 -8.072 -7.601 1.00 1.31 O ATOM 0 H ASP A 40 2.044 -6.006 -6.389 1.00 31.41 H new ATOM 0 HA ASP A 40 0.419 -3.900 -7.507 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.236 -5.688 -8.023 1.00 2.10 H new ATOM 0 HB3 ASP A 40 0.340 -5.907 -8.757 1.00 2.10 H new ATOM 448 N ASN A 41 0.028 -4.267 -4.561 1.00 14.35 N ATOM 449 CA ASN A 41 -0.724 -3.747 -3.418 1.00 54.41 C ATOM 450 C ASN A 41 -0.019 -2.548 -2.846 1.00 51.12 C ATOM 451 O ASN A 41 1.202 -2.476 -2.860 1.00 1.33 O ATOM 452 CB ASN A 41 -0.949 -4.794 -2.308 1.00 50.22 C ATOM 453 CG ASN A 41 -2.015 -5.822 -2.634 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.981 -5.535 -3.337 1.00 54.11 O ATOM 455 ND2 ASN A 41 -1.861 -7.017 -2.105 1.00 41.41 N ATOM 0 H ASN A 41 1.019 -4.422 -4.376 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.709 -3.468 -3.794 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -0.009 -5.310 -2.114 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.225 -4.279 -1.388 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -2.557 -7.743 -2.273 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -1.045 -7.217 -1.527 1.00 41.41 H new ATOM 462 N CYS A 42 -0.778 -1.607 -2.349 1.00 52.44 N ATOM 463 CA CYS A 42 -0.211 -0.465 -1.689 1.00 2.41 C ATOM 464 C CYS A 42 0.062 -0.875 -0.275 1.00 44.25 C ATOM 465 O CYS A 42 -0.866 -1.109 0.479 1.00 42.20 O ATOM 466 CB CYS A 42 -1.219 0.682 -1.680 1.00 11.05 C ATOM 467 SG CYS A 42 -0.548 2.319 -1.223 1.00 22.02 S ATOM 0 H CYS A 42 -1.797 -1.611 -2.390 1.00 52.44 H new ATOM 0 HA CYS A 42 0.695 -0.135 -2.198 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.666 0.756 -2.671 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.021 0.431 -0.986 1.00 11.05 H new ATOM 472 N ALA A 43 1.305 -0.956 0.091 1.00 60.41 N ATOM 473 CA ALA A 43 1.657 -1.438 1.413 1.00 1.32 C ATOM 474 C ALA A 43 1.498 -0.329 2.431 1.00 33.15 C ATOM 475 O ALA A 43 1.448 -0.570 3.636 1.00 43.30 O ATOM 476 CB ALA A 43 3.085 -1.962 1.416 1.00 4.13 C ATOM 0 H ALA A 43 2.098 -0.698 -0.497 1.00 60.41 H new ATOM 0 HA ALA A 43 0.987 -2.255 1.682 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.339 -2.321 2.413 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.174 -2.781 0.702 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.767 -1.160 1.135 1.00 4.13 H new ATOM 482 N ILE A 44 1.406 0.886 1.931 1.00 14.34 N ATOM 483 CA ILE A 44 1.349 2.057 2.764 1.00 24.42 C ATOM 484 C ILE A 44 0.034 2.089 3.541 1.00 12.21 C ATOM 485 O ILE A 44 -0.001 2.400 4.732 1.00 21.31 O ATOM 486 CB ILE A 44 1.522 3.322 1.914 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.820 3.198 1.111 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.574 4.557 2.811 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.084 4.341 0.164 1.00 21.02 C ATOM 0 H ILE A 44 1.369 1.084 0.931 1.00 14.34 H new ATOM 0 HA ILE A 44 2.166 2.021 3.485 1.00 24.42 H new ATOM 0 HB ILE A 44 0.676 3.429 1.235 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.656 3.119 1.806 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.791 2.270 0.540 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.697 5.448 2.196 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.647 4.633 3.379 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.415 4.472 3.499 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.023 4.169 -0.362 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.271 4.410 -0.559 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.149 5.272 0.727 1.00 21.02 H new ATOM 501 N CYS A 45 -1.042 1.781 2.854 1.00 70.12 N ATOM 502 CA CYS A 45 -2.342 1.672 3.486 1.00 30.14 C ATOM 503 C CYS A 45 -2.680 0.209 3.711 1.00 22.52 C ATOM 504 O CYS A 45 -3.409 -0.146 4.640 1.00 3.22 O ATOM 505 CB CYS A 45 -3.394 2.295 2.575 1.00 73.01 C ATOM 506 SG CYS A 45 -3.308 1.719 0.855 1.00 23.10 S ATOM 0 H CYS A 45 -1.045 1.600 1.850 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.325 2.191 4.444 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.384 2.073 2.974 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.280 3.379 2.592 1.00 73.01 H new ATOM 511 N ARG A 46 -2.114 -0.618 2.845 1.00 13.40 N ATOM 512 CA ARG A 46 -2.415 -2.028 2.724 1.00 52.45 C ATOM 513 C ARG A 46 -3.778 -2.200 2.080 1.00 72.44 C ATOM 514 O ARG A 46 -4.742 -2.680 2.689 1.00 12.01 O ATOM 515 CB ARG A 46 -2.240 -2.809 4.032 1.00 45.02 C ATOM 516 CG ARG A 46 -1.847 -4.283 3.857 1.00 13.12 C ATOM 517 CD ARG A 46 -2.982 -5.114 3.291 1.00 1.12 C ATOM 518 NE ARG A 46 -2.678 -6.547 3.259 1.00 52.34 N ATOM 519 CZ ARG A 46 -3.527 -7.482 2.821 1.00 33.12 C ATOM 520 NH1 ARG A 46 -4.718 -7.129 2.358 1.00 34.25 N ATOM 521 NH2 ARG A 46 -3.186 -8.767 2.853 1.00 55.54 N ATOM 0 H ARG A 46 -1.404 -0.308 2.182 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.674 -2.481 2.065 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.478 -2.314 4.635 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -3.172 -2.761 4.594 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -0.984 -4.351 3.195 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -1.543 -4.693 4.820 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -3.878 -4.951 3.889 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -3.207 -4.773 2.281 1.00 1.12 H new ATOM 0 HE ARG A 46 -1.762 -6.850 3.591 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -4.986 -6.145 2.336 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -5.367 -7.841 2.023 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -2.273 -9.043 3.213 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -3.838 -9.476 2.517 1.00 55.54 H new ATOM 535 N ASN A 47 -3.850 -1.717 0.867 1.00 74.20 N ATOM 536 CA ASN A 47 -5.002 -1.871 0.004 1.00 34.42 C ATOM 537 C ASN A 47 -4.493 -2.204 -1.402 1.00 62.31 C ATOM 538 O ASN A 47 -3.290 -2.167 -1.636 1.00 13.21 O ATOM 539 CB ASN A 47 -5.832 -0.578 0.001 1.00 12.30 C ATOM 540 CG ASN A 47 -7.163 -0.719 -0.704 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.251 -0.558 -1.919 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.205 -1.011 0.051 1.00 42.32 N ATOM 0 H ASN A 47 -3.090 -1.190 0.436 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.648 -2.674 0.360 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.006 -0.265 1.030 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.257 0.213 -0.480 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.128 -1.111 -0.371 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -8.087 -1.136 1.056 1.00 42.32 H new ATOM 549 N HIS A 48 -5.380 -2.513 -2.324 1.00 64.12 N ATOM 550 CA HIS A 48 -4.991 -2.964 -3.660 1.00 2.44 C ATOM 551 C HIS A 48 -4.371 -1.807 -4.473 1.00 51.34 C ATOM 552 O HIS A 48 -4.653 -0.635 -4.210 1.00 61.04 O ATOM 553 CB HIS A 48 -6.205 -3.560 -4.381 1.00 52.32 C ATOM 554 CG HIS A 48 -5.874 -4.312 -5.629 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.469 -4.060 -6.842 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.019 -5.336 -5.840 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.995 -4.903 -7.744 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.117 -5.684 -7.157 1.00 62.02 N ATOM 0 H HIS A 48 -6.388 -2.462 -2.178 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.230 -3.739 -3.563 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.727 -4.228 -3.696 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.896 -2.755 -4.629 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.376 -5.795 -5.103 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.281 -4.943 -8.785 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.592 -6.431 -7.612 1.00 62.02 H new ATOM 566 N ILE A 49 -3.537 -2.152 -5.467 1.00 10.24 N ATOM 567 CA ILE A 49 -2.757 -1.163 -6.218 1.00 25.23 C ATOM 568 C ILE A 49 -3.597 -0.040 -6.829 1.00 34.44 C ATOM 569 O ILE A 49 -3.328 1.136 -6.594 1.00 43.34 O ATOM 570 CB ILE A 49 -1.895 -1.825 -7.345 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.202 -0.757 -8.185 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.727 -2.748 -8.238 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.294 0.129 -7.380 1.00 3.12 C ATOM 0 H ILE A 49 -3.387 -3.115 -5.768 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.103 -0.715 -5.470 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.139 -2.439 -6.855 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.623 -1.241 -8.972 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.957 -0.143 -8.676 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.088 -3.185 -9.005 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.163 -3.543 -7.633 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.523 -2.174 -8.712 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.169 0.867 -8.035 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.873 0.639 -6.610 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.482 -0.476 -6.910 1.00 3.12 H new ATOM 585 N MET A 50 -4.601 -0.379 -7.561 1.00 12.21 N ATOM 586 CA MET A 50 -5.364 0.616 -8.238 1.00 30.14 C ATOM 587 C MET A 50 -6.825 0.477 -7.872 1.00 55.22 C ATOM 588 O MET A 50 -7.606 -0.198 -8.547 1.00 11.43 O ATOM 589 CB MET A 50 -5.084 0.551 -9.746 1.00 31.23 C ATOM 590 CG MET A 50 -5.856 1.530 -10.607 1.00 72.42 C ATOM 591 SD MET A 50 -5.369 1.455 -12.347 1.00 70.45 S ATOM 592 CE MET A 50 -5.702 -0.272 -12.721 1.00 23.31 C ATOM 0 H MET A 50 -4.915 -1.338 -7.707 1.00 12.21 H new ATOM 0 HA MET A 50 -5.066 1.615 -7.920 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.019 0.719 -9.905 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.303 -0.459 -10.093 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.922 1.321 -10.522 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.698 2.541 -10.232 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.798 -0.399 -13.799 1.00 23.31 H new ATOM 0 HE2 MET A 50 -4.881 -0.888 -12.354 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.629 -0.577 -12.236 1.00 23.31 H new ATOM 602 N ASP A 51 -7.156 1.091 -6.758 1.00 40.33 N ATOM 603 CA ASP A 51 -8.455 0.992 -6.127 1.00 33.54 C ATOM 604 C ASP A 51 -8.529 2.100 -5.073 1.00 40.42 C ATOM 605 O ASP A 51 -7.566 2.862 -4.916 1.00 74.54 O ATOM 606 CB ASP A 51 -8.592 -0.399 -5.459 1.00 13.51 C ATOM 607 CG ASP A 51 -9.965 -0.688 -4.873 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.933 0.039 -5.184 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.093 -1.659 -4.102 1.00 72.30 O ATOM 0 H ASP A 51 -6.508 1.693 -6.249 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.261 1.104 -6.852 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.358 -1.166 -6.197 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.849 -0.481 -4.666 1.00 13.51 H new ATOM 614 N LEU A 52 -9.643 2.205 -4.394 1.00 54.23 N ATOM 615 CA LEU A 52 -9.804 3.130 -3.293 1.00 61.34 C ATOM 616 C LEU A 52 -9.008 2.639 -2.088 1.00 5.14 C ATOM 617 O LEU A 52 -9.083 1.471 -1.741 1.00 1.31 O ATOM 618 CB LEU A 52 -11.271 3.189 -2.908 1.00 64.13 C ATOM 619 CG LEU A 52 -12.223 3.880 -3.870 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.655 3.593 -3.456 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.980 5.376 -3.819 1.00 2.24 C ATOM 0 H LEU A 52 -10.474 1.647 -4.589 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.448 4.115 -3.595 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.622 2.167 -2.764 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.345 3.691 -1.943 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.054 3.511 -4.882 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.339 4.088 -4.145 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.832 2.518 -3.479 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.824 3.967 -2.446 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.660 5.879 -4.507 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.155 5.739 -2.806 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.950 5.587 -4.107 1.00 2.24 H new ATOM 633 N CYS A 53 -8.276 3.540 -1.445 1.00 61.32 N ATOM 634 CA CYS A 53 -7.448 3.203 -0.284 1.00 63.12 C ATOM 635 C CYS A 53 -8.318 2.882 0.937 1.00 44.33 C ATOM 636 O CYS A 53 -9.542 2.873 0.857 1.00 13.54 O ATOM 637 CB CYS A 53 -6.559 4.399 0.071 1.00 54.21 C ATOM 638 SG CYS A 53 -5.733 5.189 -1.344 1.00 31.23 S ATOM 0 H CYS A 53 -8.237 4.524 -1.710 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.847 2.331 -0.541 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.167 5.146 0.581 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.798 4.070 0.779 1.00 54.21 H new ATOM 643 N ILE A 54 -7.645 2.672 2.063 1.00 52.22 N ATOM 644 CA ILE A 54 -8.246 2.384 3.378 1.00 13.23 C ATOM 645 C ILE A 54 -9.527 3.168 3.666 1.00 42.13 C ATOM 646 O ILE A 54 -10.641 2.646 3.552 1.00 53.34 O ATOM 647 CB ILE A 54 -7.218 2.688 4.492 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.348 3.916 4.110 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.372 1.473 4.790 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.326 4.307 5.143 1.00 23.13 C ATOM 0 H ILE A 54 -6.626 2.697 2.095 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.520 1.329 3.358 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.759 2.938 5.405 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.834 3.703 3.173 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.004 4.767 3.928 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.657 1.712 5.577 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -7.013 0.655 5.119 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.835 1.174 3.890 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.766 5.173 4.791 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.830 4.556 6.077 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.641 3.476 5.310 1.00 23.13 H new ATOM 662 N GLU A 55 -9.361 4.400 4.058 1.00 60.10 N ATOM 663 CA GLU A 55 -10.450 5.272 4.379 1.00 34.42 C ATOM 664 C GLU A 55 -11.176 5.621 3.114 1.00 55.14 C ATOM 665 O GLU A 55 -12.374 5.811 3.111 1.00 64.13 O ATOM 666 CB GLU A 55 -9.908 6.535 5.000 1.00 0.24 C ATOM 667 CG GLU A 55 -9.003 6.266 6.187 1.00 64.12 C ATOM 668 CD GLU A 55 -8.477 7.529 6.821 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.019 8.431 6.086 1.00 61.42 O ATOM 670 OE2 GLU A 55 -8.498 7.637 8.059 1.00 54.14 O ATOM 0 H GLU A 55 -8.444 4.833 4.165 1.00 60.10 H new ATOM 0 HA GLU A 55 -11.127 4.781 5.078 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.354 7.096 4.247 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.740 7.164 5.318 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.552 5.692 6.933 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.163 5.650 5.865 1.00 64.12 H new ATOM 677 N CYS A 56 -10.429 5.679 2.031 1.00 70.21 N ATOM 678 CA CYS A 56 -10.947 6.161 0.767 1.00 55.55 C ATOM 679 C CYS A 56 -12.104 5.313 0.241 1.00 43.14 C ATOM 680 O CYS A 56 -13.073 5.854 -0.266 1.00 2.25 O ATOM 681 CB CYS A 56 -9.831 6.216 -0.250 1.00 44.53 C ATOM 682 SG CYS A 56 -8.483 7.334 0.222 1.00 65.31 S ATOM 0 H CYS A 56 -9.450 5.395 2.002 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.345 7.161 0.937 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.429 5.213 -0.392 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.239 6.535 -1.209 1.00 44.53 H new ATOM 687 N GLN A 57 -12.004 3.996 0.349 1.00 23.11 N ATOM 688 CA GLN A 57 -13.116 3.137 -0.029 1.00 52.25 C ATOM 689 C GLN A 57 -14.293 3.284 0.906 1.00 54.21 C ATOM 690 O GLN A 57 -15.443 3.260 0.474 1.00 34.54 O ATOM 691 CB GLN A 57 -12.696 1.679 -0.223 1.00 12.13 C ATOM 692 CG GLN A 57 -11.982 1.033 0.939 1.00 64.52 C ATOM 693 CD GLN A 57 -12.910 0.409 1.966 1.00 73.12 C ATOM 694 OE1 GLN A 57 -12.585 0.351 3.151 1.00 62.12 O ATOM 695 NE2 GLN A 57 -14.052 -0.080 1.529 1.00 54.31 N ATOM 0 H GLN A 57 -11.178 3.505 0.690 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.453 3.482 -1.006 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.587 1.092 -0.447 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.048 1.622 -1.098 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.310 0.264 0.557 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.362 1.781 1.432 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -14.289 -0.015 0.539 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -14.699 -0.524 2.180 1.00 54.31 H new ATOM 704 N ALA A 58 -14.002 3.445 2.180 1.00 64.14 N ATOM 705 CA ALA A 58 -15.041 3.645 3.179 1.00 43.45 C ATOM 706 C ALA A 58 -15.751 4.968 2.932 1.00 41.32 C ATOM 707 O ALA A 58 -16.976 5.064 3.026 1.00 75.22 O ATOM 708 CB ALA A 58 -14.445 3.617 4.573 1.00 4.41 C ATOM 0 H ALA A 58 -13.053 3.442 2.553 1.00 64.14 H new ATOM 0 HA ALA A 58 -15.767 2.836 3.099 1.00 43.45 H new ATOM 0 HB1 ALA A 58 -15.234 3.768 5.309 1.00 4.41 H new ATOM 0 HB2 ALA A 58 -13.968 2.652 4.745 1.00 4.41 H new ATOM 0 HB3 ALA A 58 -13.704 4.411 4.668 1.00 4.41 H new ATOM 714 N ASN A 59 -14.963 5.984 2.609 1.00 43.20 N ATOM 715 CA ASN A 59 -15.472 7.279 2.219 1.00 44.25 C ATOM 716 C ASN A 59 -16.233 7.176 0.915 1.00 13.24 C ATOM 717 O ASN A 59 -17.284 7.781 0.754 1.00 74.14 O ATOM 718 CB ASN A 59 -14.313 8.265 2.015 1.00 13.22 C ATOM 719 CG ASN A 59 -13.710 8.817 3.295 1.00 11.12 C ATOM 720 OD1 ASN A 59 -13.168 9.922 3.304 1.00 42.24 O ATOM 721 ND2 ASN A 59 -13.787 8.068 4.370 1.00 71.13 N ATOM 0 H ASN A 59 -13.945 5.926 2.612 1.00 43.20 H new ATOM 0 HA ASN A 59 -16.133 7.631 3.011 1.00 44.25 H new ATOM 0 HB2 ASN A 59 -13.528 7.767 1.446 1.00 13.22 H new ATOM 0 HB3 ASN A 59 -14.667 9.099 1.408 1.00 13.22 H new ATOM 0 HD21 ASN A 59 -13.390 8.397 5.250 1.00 71.13 H new ATOM 0 HD22 ASN A 59 -14.244 7.157 4.325 1.00 71.13 H new ATOM 728 N GLN A 60 -15.687 6.381 -0.004 1.00 42.51 N ATOM 729 CA GLN A 60 -16.129 6.329 -1.384 1.00 40.54 C ATOM 730 C GLN A 60 -16.025 7.743 -1.953 1.00 33.41 C ATOM 731 O GLN A 60 -17.018 8.361 -2.370 1.00 25.52 O ATOM 732 CB GLN A 60 -17.542 5.736 -1.505 1.00 1.43 C ATOM 733 CG GLN A 60 -17.996 5.455 -2.927 1.00 21.34 C ATOM 734 CD GLN A 60 -19.372 4.824 -2.975 1.00 74.15 C ATOM 735 OE1 GLN A 60 -20.233 5.102 -2.129 1.00 14.51 O ATOM 736 NE2 GLN A 60 -19.588 3.967 -3.945 1.00 31.34 N ATOM 0 H GLN A 60 -14.914 5.748 0.199 1.00 42.51 H new ATOM 0 HA GLN A 60 -15.494 5.660 -1.966 1.00 40.54 H new ATOM 0 HB2 GLN A 60 -17.581 4.807 -0.936 1.00 1.43 H new ATOM 0 HB3 GLN A 60 -18.250 6.423 -1.042 1.00 1.43 H new ATOM 0 HG2 GLN A 60 -18.005 6.386 -3.494 1.00 21.34 H new ATOM 0 HG3 GLN A 60 -17.278 4.794 -3.412 1.00 21.34 H new ATOM 0 HE21 GLN A 60 -18.852 3.766 -4.622 1.00 31.34 H new ATOM 0 HE22 GLN A 60 -20.492 3.502 -4.022 1.00 31.34 H new ATOM 745 N ALA A 61 -14.800 8.256 -1.898 1.00 4.33 N ATOM 746 CA ALA A 61 -14.491 9.626 -2.259 1.00 22.33 C ATOM 747 C ALA A 61 -14.675 9.858 -3.741 1.00 51.25 C ATOM 748 O ALA A 61 -14.298 9.025 -4.565 1.00 21.15 O ATOM 749 CB ALA A 61 -13.065 9.968 -1.846 1.00 45.14 C ATOM 0 H ALA A 61 -13.986 7.720 -1.597 1.00 4.33 H new ATOM 0 HA ALA A 61 -15.184 10.279 -1.728 1.00 22.33 H new ATOM 0 HB1 ALA A 61 -12.844 10.999 -2.122 1.00 45.14 H new ATOM 0 HB2 ALA A 61 -12.960 9.851 -0.767 1.00 45.14 H new ATOM 0 HB3 ALA A 61 -12.369 9.299 -2.353 1.00 45.14 H new ATOM 755 N SER A 62 -15.229 10.996 -4.081 1.00 65.24 N ATOM 756 CA SER A 62 -15.529 11.306 -5.456 1.00 24.55 C ATOM 757 C SER A 62 -14.418 12.110 -6.122 1.00 24.12 C ATOM 758 O SER A 62 -14.627 13.223 -6.610 1.00 63.34 O ATOM 759 CB SER A 62 -16.879 12.001 -5.563 1.00 5.41 C ATOM 760 OG SER A 62 -17.891 11.176 -4.995 1.00 53.11 O ATOM 0 H SER A 62 -15.483 11.728 -3.418 1.00 65.24 H new ATOM 0 HA SER A 62 -15.590 10.365 -6.003 1.00 24.55 H new ATOM 0 HB2 SER A 62 -16.847 12.960 -5.047 1.00 5.41 H new ATOM 0 HB3 SER A 62 -17.110 12.209 -6.608 1.00 5.41 H new ATOM 0 HG SER A 62 -18.758 11.627 -5.064 1.00 53.11 H new ATOM 766 N ALA A 63 -13.228 11.549 -6.089 1.00 71.51 N ATOM 767 CA ALA A 63 -12.118 12.042 -6.870 1.00 20.54 C ATOM 768 C ALA A 63 -11.945 11.077 -8.027 1.00 11.15 C ATOM 769 O ALA A 63 -11.984 11.452 -9.203 1.00 61.13 O ATOM 770 CB ALA A 63 -10.853 12.098 -6.020 1.00 33.25 C ATOM 0 H ALA A 63 -13.004 10.735 -5.517 1.00 71.51 H new ATOM 0 HA ALA A 63 -12.306 13.053 -7.230 1.00 20.54 H new ATOM 0 HB1 ALA A 63 -10.026 12.472 -6.623 1.00 33.25 H new ATOM 0 HB2 ALA A 63 -11.014 12.764 -5.172 1.00 33.25 H new ATOM 0 HB3 ALA A 63 -10.614 11.099 -5.656 1.00 33.25 H new ATOM 776 N THR A 64 -11.735 9.838 -7.664 1.00 3.51 N ATOM 777 CA THR A 64 -11.818 8.699 -8.538 1.00 63.42 C ATOM 778 C THR A 64 -12.143 7.526 -7.617 1.00 53.05 C ATOM 779 O THR A 64 -11.744 7.549 -6.450 1.00 64.21 O ATOM 780 CB THR A 64 -10.474 8.430 -9.268 1.00 13.45 C ATOM 781 OG1 THR A 64 -9.913 9.666 -9.742 1.00 32.44 O ATOM 782 CG2 THR A 64 -10.701 7.522 -10.470 1.00 3.10 C ATOM 0 H THR A 64 -11.490 9.585 -6.707 1.00 3.51 H new ATOM 0 HA THR A 64 -12.564 8.856 -9.317 1.00 63.42 H new ATOM 0 HB THR A 64 -9.794 7.954 -8.561 1.00 13.45 H new ATOM 0 HG1 THR A 64 -9.065 9.486 -10.199 1.00 32.44 H new ATOM 0 HG21 THR A 64 -9.751 7.341 -10.974 1.00 3.10 H new ATOM 0 HG22 THR A 64 -11.121 6.574 -10.135 1.00 3.10 H new ATOM 0 HG23 THR A 64 -11.393 8.001 -11.162 1.00 3.10 H new ATOM 790 N SER A 65 -12.901 6.556 -8.072 1.00 34.22 N ATOM 791 CA SER A 65 -13.177 5.399 -7.233 1.00 44.21 C ATOM 792 C SER A 65 -12.743 4.103 -7.904 1.00 12.33 C ATOM 793 O SER A 65 -12.718 3.041 -7.276 1.00 13.51 O ATOM 794 CB SER A 65 -14.638 5.366 -6.832 1.00 34.11 C ATOM 795 OG SER A 65 -14.994 6.560 -6.142 1.00 3.12 O ATOM 0 H SER A 65 -13.332 6.537 -8.996 1.00 34.22 H new ATOM 0 HA SER A 65 -12.585 5.493 -6.323 1.00 44.21 H new ATOM 0 HB2 SER A 65 -15.262 5.252 -7.719 1.00 34.11 H new ATOM 0 HB3 SER A 65 -14.827 4.501 -6.196 1.00 34.11 H new ATOM 0 HG SER A 65 -14.184 6.998 -5.806 1.00 3.12 H new ATOM 801 N GLU A 66 -12.394 4.198 -9.174 1.00 52.22 N ATOM 802 CA GLU A 66 -11.778 3.098 -9.888 1.00 60.52 C ATOM 803 C GLU A 66 -10.422 2.862 -9.241 1.00 21.13 C ATOM 804 O GLU A 66 -9.950 1.732 -9.083 1.00 60.12 O ATOM 805 CB GLU A 66 -11.607 3.500 -11.346 1.00 53.20 C ATOM 806 CG GLU A 66 -11.095 2.386 -12.252 1.00 43.22 C ATOM 807 CD GLU A 66 -12.030 1.196 -12.300 1.00 74.22 C ATOM 808 OE1 GLU A 66 -13.040 1.248 -13.030 1.00 1.23 O ATOM 809 OE2 GLU A 66 -11.760 0.193 -11.601 1.00 74.41 O ATOM 0 H GLU A 66 -12.530 5.038 -9.737 1.00 52.22 H new ATOM 0 HA GLU A 66 -12.382 2.192 -9.847 1.00 60.52 H new ATOM 0 HB2 GLU A 66 -12.566 3.850 -11.728 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -10.916 4.341 -11.399 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -10.959 2.777 -13.260 1.00 43.22 H new ATOM 0 HG3 GLU A 66 -10.116 2.060 -11.902 1.00 43.22 H new ATOM 816 N GLU A 67 -9.830 3.963 -8.873 1.00 2.32 N ATOM 817 CA GLU A 67 -8.652 4.053 -8.103 1.00 44.13 C ATOM 818 C GLU A 67 -8.878 5.268 -7.253 1.00 32.12 C ATOM 819 O GLU A 67 -9.564 6.168 -7.686 1.00 41.25 O ATOM 820 CB GLU A 67 -7.435 4.306 -9.008 1.00 40.15 C ATOM 821 CG GLU A 67 -7.506 5.629 -9.768 1.00 3.23 C ATOM 822 CD GLU A 67 -6.279 5.941 -10.582 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.190 5.482 -11.736 1.00 45.40 O ATOM 824 OE2 GLU A 67 -5.405 6.690 -10.088 1.00 1.31 O ATOM 0 H GLU A 67 -10.196 4.880 -9.129 1.00 2.32 H new ATOM 0 HA GLU A 67 -8.458 3.143 -7.535 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.531 4.294 -8.399 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.348 3.489 -9.724 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.372 5.608 -10.430 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.670 6.436 -9.054 1.00 3.23 H new ATOM 831 N CYS A 68 -8.396 5.278 -6.057 1.00 72.24 N ATOM 832 CA CYS A 68 -8.317 6.526 -5.336 1.00 45.14 C ATOM 833 C CYS A 68 -7.397 7.444 -6.125 1.00 61.34 C ATOM 834 O CYS A 68 -7.838 8.378 -6.796 1.00 0.40 O ATOM 835 CB CYS A 68 -7.766 6.282 -3.921 1.00 50.14 C ATOM 836 SG CYS A 68 -7.218 7.783 -3.031 1.00 70.34 S ATOM 0 H CYS A 68 -8.054 4.459 -5.555 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.302 6.981 -5.229 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.536 5.788 -3.328 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.925 5.592 -3.990 1.00 50.14 H new ATOM 841 N THR A 69 -6.126 7.126 -6.057 1.00 63.32 N ATOM 842 CA THR A 69 -5.095 7.714 -6.868 1.00 43.21 C ATOM 843 C THR A 69 -3.946 6.719 -6.928 1.00 44.44 C ATOM 844 O THR A 69 -3.565 6.143 -5.899 1.00 3.10 O ATOM 845 CB THR A 69 -4.577 9.039 -6.260 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.380 8.881 -4.850 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.513 10.214 -6.525 1.00 73.35 C ATOM 0 H THR A 69 -5.772 6.423 -5.409 1.00 63.32 H new ATOM 0 HA THR A 69 -5.497 7.937 -7.856 1.00 43.21 H new ATOM 0 HB THR A 69 -3.630 9.269 -6.748 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.241 8.960 -4.388 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.100 11.117 -6.076 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.619 10.359 -7.600 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.490 10.006 -6.089 1.00 73.35 H new ATOM 855 N VAL A 70 -3.408 6.486 -8.093 1.00 44.43 N ATOM 856 CA VAL A 70 -2.278 5.588 -8.223 1.00 22.34 C ATOM 857 C VAL A 70 -1.177 6.227 -9.052 1.00 41.12 C ATOM 858 O VAL A 70 -1.449 6.956 -10.013 1.00 10.03 O ATOM 859 CB VAL A 70 -2.688 4.215 -8.833 1.00 14.03 C ATOM 860 CG1 VAL A 70 -3.016 4.336 -10.306 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.605 3.179 -8.610 1.00 2.11 C ATOM 0 H VAL A 70 -3.728 6.901 -8.968 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.901 5.400 -7.218 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.591 3.886 -8.318 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.298 3.359 -10.698 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.844 5.032 -10.438 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.143 4.704 -10.844 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.915 2.229 -9.045 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.681 3.511 -9.084 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.439 3.051 -7.540 1.00 2.11 H new ATOM 871 N ALA A 71 0.051 5.990 -8.650 1.00 42.23 N ATOM 872 CA ALA A 71 1.193 6.451 -9.387 1.00 74.24 C ATOM 873 C ALA A 71 2.255 5.385 -9.371 1.00 43.12 C ATOM 874 O ALA A 71 2.377 4.630 -8.401 1.00 4.24 O ATOM 875 CB ALA A 71 1.720 7.754 -8.819 1.00 43.24 C ATOM 0 H ALA A 71 0.280 5.472 -7.802 1.00 42.23 H new ATOM 0 HA ALA A 71 0.897 6.646 -10.418 1.00 74.24 H new ATOM 0 HB1 ALA A 71 2.585 8.079 -9.397 1.00 43.24 H new ATOM 0 HB2 ALA A 71 0.941 8.515 -8.871 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.013 7.606 -7.780 1.00 43.24 H new ATOM 881 N TRP A 72 3.012 5.317 -10.423 1.00 34.34 N ATOM 882 CA TRP A 72 3.992 4.300 -10.574 1.00 11.12 C ATOM 883 C TRP A 72 5.342 4.851 -10.174 1.00 73.13 C ATOM 884 O TRP A 72 5.571 6.052 -10.228 1.00 30.52 O ATOM 885 CB TRP A 72 4.037 3.839 -12.028 1.00 12.32 C ATOM 886 CG TRP A 72 2.688 3.567 -12.649 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.186 4.118 -13.793 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.663 2.705 -12.142 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.928 3.624 -14.042 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.582 2.763 -13.041 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.559 1.892 -11.029 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.587 2.028 -12.852 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.400 1.165 -10.839 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.657 1.238 -11.746 1.00 64.54 C ATOM 0 H TRP A 72 2.962 5.973 -11.203 1.00 34.34 H new ATOM 0 HA TRP A 72 3.738 3.451 -9.939 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.547 4.599 -12.620 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.638 2.932 -12.088 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.702 4.837 -14.412 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.347 3.862 -14.845 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.371 1.826 -10.320 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.405 2.083 -13.555 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.311 0.528 -9.972 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.549 0.656 -11.567 1.00 64.54 H new ATOM 905 N GLY A 73 6.201 3.992 -9.715 1.00 31.13 N ATOM 906 CA GLY A 73 7.525 4.376 -9.379 1.00 21.35 C ATOM 907 C GLY A 73 8.479 3.981 -10.460 1.00 45.02 C ATOM 908 O GLY A 73 8.413 2.849 -10.962 1.00 74.01 O ATOM 0 H GLY A 73 5.996 3.004 -9.565 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.568 5.454 -9.225 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.818 3.907 -8.439 1.00 21.35 H new ATOM 912 N VAL A 74 9.385 4.886 -10.809 1.00 25.05 N ATOM 913 CA VAL A 74 10.424 4.609 -11.804 1.00 63.34 C ATOM 914 C VAL A 74 11.313 3.493 -11.271 1.00 52.21 C ATOM 915 O VAL A 74 11.930 2.735 -12.014 1.00 21.00 O ATOM 916 CB VAL A 74 11.294 5.865 -12.049 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.378 5.594 -13.085 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.433 7.035 -12.471 1.00 41.11 C ATOM 0 H VAL A 74 9.424 5.827 -10.416 1.00 25.05 H new ATOM 0 HA VAL A 74 9.953 4.320 -12.743 1.00 63.34 H new ATOM 0 HB VAL A 74 11.787 6.118 -11.110 1.00 31.43 H new ATOM 0 HG11 VAL A 74 12.972 6.496 -13.235 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.023 4.789 -12.734 1.00 24.03 H new ATOM 0 HG13 VAL A 74 11.915 5.304 -14.028 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.063 7.909 -12.638 1.00 41.11 H new ATOM 0 HG22 VAL A 74 9.906 6.786 -13.392 1.00 41.11 H new ATOM 0 HG23 VAL A 74 9.709 7.255 -11.687 1.00 41.11 H new ATOM 928 N CYS A 75 11.313 3.386 -9.963 1.00 63.22 N ATOM 929 CA CYS A 75 12.079 2.425 -9.223 1.00 21.34 C ATOM 930 C CYS A 75 11.364 1.059 -9.183 1.00 65.15 C ATOM 931 O CYS A 75 11.485 0.314 -8.197 1.00 14.31 O ATOM 932 CB CYS A 75 12.234 2.971 -7.822 1.00 64.03 C ATOM 933 SG CYS A 75 10.650 3.505 -7.097 1.00 72.11 S ATOM 0 H CYS A 75 10.754 3.995 -9.365 1.00 63.22 H new ATOM 0 HA CYS A 75 13.048 2.268 -9.696 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.681 2.207 -7.186 1.00 64.03 H new ATOM 0 HB3 CYS A 75 12.924 3.815 -7.839 1.00 64.03 H new ATOM 938 N ASN A 76 10.589 0.770 -10.241 1.00 41.24 N ATOM 939 CA ASN A 76 9.947 -0.531 -10.451 1.00 74.42 C ATOM 940 C ASN A 76 9.018 -0.817 -9.285 1.00 4.04 C ATOM 941 O ASN A 76 8.996 -1.911 -8.712 1.00 13.20 O ATOM 942 CB ASN A 76 11.012 -1.628 -10.587 1.00 21.14 C ATOM 943 CG ASN A 76 10.485 -2.932 -11.183 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.285 -3.224 -11.152 1.00 74.23 O ATOM 945 ND2 ASN A 76 11.382 -3.728 -11.717 1.00 2.35 N ATOM 0 H ASN A 76 10.390 1.443 -10.981 1.00 41.24 H new ATOM 0 HA ASN A 76 9.365 -0.514 -11.372 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.824 -1.257 -11.212 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.435 -1.834 -9.604 1.00 21.14 H new ATOM 0 HD21 ASN A 76 11.096 -4.619 -12.123 1.00 2.35 H new ATOM 0 HD22 ASN A 76 12.365 -3.456 -11.726 1.00 2.35 H new ATOM 952 N HIS A 77 8.271 0.188 -8.921 1.00 64.40 N ATOM 953 CA HIS A 77 7.361 0.088 -7.816 1.00 52.22 C ATOM 954 C HIS A 77 6.036 0.691 -8.172 1.00 72.20 C ATOM 955 O HIS A 77 5.939 1.442 -9.123 1.00 51.23 O ATOM 956 CB HIS A 77 7.927 0.749 -6.565 1.00 64.10 C ATOM 957 CG HIS A 77 8.855 -0.117 -5.773 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.954 0.374 -5.076 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.814 -1.448 -5.515 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.530 -0.640 -4.425 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.855 -1.733 -4.680 1.00 51.11 N ATOM 0 H HIS A 77 8.276 1.098 -9.382 1.00 64.40 H new ATOM 0 HA HIS A 77 7.219 -0.970 -7.598 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.456 1.656 -6.856 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.100 1.054 -5.925 1.00 64.10 H new ATOM 0 HD2 HIS A 77 8.091 -2.152 -5.899 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.404 -0.570 -3.795 1.00 51.34 H new ATOM 0 HE2 HIS A 77 10.074 -2.658 -4.310 1.00 51.11 H new ATOM 969 N ALA A 78 5.022 0.351 -7.421 1.00 64.45 N ATOM 970 CA ALA A 78 3.707 0.883 -7.648 1.00 43.22 C ATOM 971 C ALA A 78 3.012 1.081 -6.315 1.00 33.12 C ATOM 972 O ALA A 78 2.987 0.174 -5.491 1.00 75.23 O ATOM 973 CB ALA A 78 2.927 -0.070 -8.526 1.00 73.55 C ATOM 0 H ALA A 78 5.085 -0.300 -6.638 1.00 64.45 H new ATOM 0 HA ALA A 78 3.772 1.846 -8.154 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.928 0.331 -8.700 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.441 -0.190 -9.479 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.848 -1.038 -8.032 1.00 73.55 H new ATOM 979 N PHE A 79 2.482 2.273 -6.097 1.00 71.43 N ATOM 980 CA PHE A 79 1.786 2.604 -4.860 1.00 11.44 C ATOM 981 C PHE A 79 0.653 3.545 -5.166 1.00 24.45 C ATOM 982 O PHE A 79 0.533 4.045 -6.287 1.00 52.40 O ATOM 983 CB PHE A 79 2.719 3.279 -3.838 1.00 72.32 C ATOM 984 CG PHE A 79 3.885 2.442 -3.390 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.772 1.539 -2.340 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.096 2.557 -4.031 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.865 0.780 -1.948 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.178 1.807 -3.647 1.00 60.30 C ATOM 989 CZ PHE A 79 6.064 0.917 -2.612 1.00 60.54 C ATOM 0 H PHE A 79 2.521 3.039 -6.770 1.00 71.43 H new ATOM 0 HA PHE A 79 1.419 1.673 -4.428 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.100 4.203 -4.272 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.133 3.557 -2.962 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.828 1.427 -1.826 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.197 3.251 -4.852 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.776 0.085 -1.126 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.121 1.918 -4.161 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.915 0.322 -2.316 1.00 60.54 H new ATOM 999 N HIS A 80 -0.178 3.804 -4.188 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.190 4.796 -4.359 1.00 72.43 C ATOM 1001 C HIS A 80 -0.533 6.128 -4.294 1.00 55.41 C ATOM 1002 O HIS A 80 0.295 6.350 -3.425 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.231 4.720 -3.254 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.239 3.634 -3.404 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.793 2.978 -2.328 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.826 3.112 -4.500 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.690 2.103 -2.767 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.722 2.162 -4.076 1.00 64.41 N ATOM 0 H HIS A 80 -0.169 3.344 -3.278 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.690 4.634 -5.314 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.717 4.588 -2.302 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.754 5.675 -3.204 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -3.628 3.390 -5.524 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.292 1.452 -2.150 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.316 1.595 -4.681 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.903 7.019 -5.189 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.335 8.354 -5.199 1.00 72.31 C ATOM 1018 C PHE A 81 -0.609 9.015 -3.856 1.00 53.41 C ATOM 1019 O PHE A 81 0.258 9.640 -3.282 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.905 9.183 -6.347 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.307 10.559 -6.475 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.939 10.735 -7.059 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -0.987 11.676 -6.026 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.492 11.992 -7.188 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.436 12.937 -6.152 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.804 13.096 -6.733 1.00 14.02 C ATOM 0 H PHE A 81 -1.594 6.845 -5.919 1.00 1.11 H new ATOM 0 HA PHE A 81 0.742 8.289 -5.356 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.749 8.644 -7.281 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.982 9.279 -6.210 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.484 9.875 -7.418 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -1.960 11.562 -5.572 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.463 12.111 -7.645 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -0.978 13.800 -5.794 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.234 14.082 -6.831 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.817 8.831 -3.366 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.239 9.360 -2.070 1.00 22.30 C ATOM 1038 C HIS A 82 -1.333 8.857 -0.938 1.00 51.24 C ATOM 1039 O HIS A 82 -0.826 9.644 -0.129 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.702 8.925 -1.830 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.252 9.120 -0.442 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.240 8.307 0.074 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.960 10.018 0.531 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.535 8.702 1.302 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.784 9.735 1.604 1.00 22.11 N ATOM 0 H HIS A 82 -2.544 8.308 -3.853 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.163 10.447 -2.077 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.337 9.472 -2.526 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.788 7.868 -2.083 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -3.223 10.806 0.478 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.272 8.249 1.949 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.805 10.246 2.487 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.134 7.565 -0.892 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.358 6.961 0.149 1.00 22.11 C ATOM 1055 C CYS A 83 1.119 7.281 -0.001 1.00 0.32 C ATOM 1056 O CYS A 83 1.781 7.631 0.973 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.593 5.469 0.157 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.345 5.021 0.308 1.00 71.22 S ATOM 0 H CYS A 83 -1.507 6.907 -1.576 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.679 7.375 1.105 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.193 5.040 -0.762 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.039 5.025 0.984 1.00 62.41 H new ATOM 1063 N ILE A 84 1.624 7.183 -1.231 1.00 0.21 N ATOM 1064 CA ILE A 84 3.032 7.450 -1.481 1.00 73.30 C ATOM 1065 C ILE A 84 3.354 8.921 -1.197 1.00 41.04 C ATOM 1066 O ILE A 84 4.432 9.239 -0.724 1.00 22.45 O ATOM 1067 CB ILE A 84 3.495 7.030 -2.915 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.018 7.031 -3.013 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.914 7.940 -3.976 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.695 5.973 -2.170 1.00 23.22 C ATOM 0 H ILE A 84 1.084 6.924 -2.057 1.00 0.21 H new ATOM 0 HA ILE A 84 3.600 6.825 -0.792 1.00 73.30 H new ATOM 0 HB ILE A 84 3.126 6.020 -3.091 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.304 6.887 -4.055 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.389 8.011 -2.713 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.257 7.618 -4.959 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.826 7.894 -3.939 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.240 8.964 -3.795 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.775 6.043 -2.297 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.443 6.127 -1.121 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.356 4.986 -2.484 1.00 23.22 H new ATOM 1082 N SER A 85 2.395 9.808 -1.464 1.00 54.31 N ATOM 1083 CA SER A 85 2.559 11.220 -1.143 1.00 21.43 C ATOM 1084 C SER A 85 2.781 11.428 0.351 1.00 64.33 C ATOM 1085 O SER A 85 3.656 12.196 0.738 1.00 75.03 O ATOM 1086 CB SER A 85 1.369 12.052 -1.623 1.00 54.22 C ATOM 1087 OG SER A 85 1.269 12.038 -3.040 1.00 61.43 O ATOM 0 H SER A 85 1.503 9.573 -1.899 1.00 54.31 H new ATOM 0 HA SER A 85 3.447 11.564 -1.674 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.450 11.661 -1.187 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.476 13.079 -1.274 1.00 54.22 H new ATOM 0 HG SER A 85 0.726 11.272 -3.322 1.00 61.43 H new ATOM 1093 N ARG A 86 2.005 10.726 1.194 1.00 31.45 N ATOM 1094 CA ARG A 86 2.238 10.807 2.649 1.00 75.14 C ATOM 1095 C ARG A 86 3.643 10.302 2.981 1.00 10.43 C ATOM 1096 O ARG A 86 4.387 10.916 3.778 1.00 20.11 O ATOM 1097 CB ARG A 86 1.240 9.946 3.436 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.205 10.403 3.441 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.004 9.563 4.435 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.013 8.131 4.090 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.234 7.136 4.969 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -1.415 7.402 6.263 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -1.259 5.870 4.551 1.00 64.41 N ATOM 0 H ARG A 86 1.238 10.117 0.910 1.00 31.45 H new ATOM 0 HA ARG A 86 2.116 11.852 2.932 1.00 75.14 H new ATOM 0 HB2 ARG A 86 1.274 8.934 3.034 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.582 9.890 4.470 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.263 11.457 3.711 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -0.631 10.306 2.442 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.583 9.690 5.432 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -2.030 9.930 4.473 1.00 53.14 H new ATOM 0 HE ARG A 86 -0.840 7.876 3.118 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -1.387 8.366 6.594 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -1.582 6.641 6.922 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -1.111 5.655 3.565 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -1.426 5.116 5.217 1.00 64.41 H new ATOM 1117 N TRP A 87 4.009 9.206 2.334 1.00 2.02 N ATOM 1118 CA TRP A 87 5.274 8.554 2.560 1.00 45.01 C ATOM 1119 C TRP A 87 6.415 9.477 2.206 1.00 20.34 C ATOM 1120 O TRP A 87 7.351 9.641 2.963 1.00 43.54 O ATOM 1121 CB TRP A 87 5.351 7.282 1.715 1.00 12.12 C ATOM 1122 CG TRP A 87 6.677 6.630 1.774 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.618 6.586 0.785 1.00 45.30 C ATOM 1124 CD2 TRP A 87 7.227 5.943 2.894 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.710 5.907 1.231 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.497 5.500 2.523 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.759 5.658 4.176 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.323 4.785 3.391 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.570 4.952 5.037 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.840 4.520 4.645 1.00 40.13 C ATOM 0 H TRP A 87 3.427 8.747 1.634 1.00 2.02 H new ATOM 0 HA TRP A 87 5.354 8.295 3.616 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.591 6.579 2.056 1.00 12.12 H new ATOM 0 HB3 TRP A 87 5.118 7.526 0.679 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.512 7.022 -0.197 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.555 5.729 0.689 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.778 5.985 4.488 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.305 4.454 3.086 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 7.218 4.728 6.033 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.451 3.967 5.343 1.00 40.13 H new ATOM 1141 N LEU A 88 6.297 10.098 1.072 1.00 2.31 N ATOM 1142 CA LEU A 88 7.318 10.962 0.537 1.00 34.20 C ATOM 1143 C LEU A 88 7.434 12.267 1.288 1.00 2.55 C ATOM 1144 O LEU A 88 8.456 12.946 1.213 1.00 1.05 O ATOM 1145 CB LEU A 88 7.109 11.159 -0.934 1.00 35.35 C ATOM 1146 CG LEU A 88 7.296 9.897 -1.756 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.795 10.120 -3.141 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.769 9.456 -1.774 1.00 34.10 C ATOM 0 H LEU A 88 5.473 10.020 0.476 1.00 2.31 H new ATOM 0 HA LEU A 88 8.280 10.469 0.678 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.102 11.543 -1.100 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.803 11.920 -1.291 1.00 35.35 H new ATOM 0 HG LEU A 88 6.720 9.095 -1.294 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.931 9.212 -3.728 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.736 10.375 -3.108 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.351 10.936 -3.602 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.870 8.549 -2.371 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.380 10.247 -2.209 1.00 34.10 H new ATOM 0 HD23 LEU A 88 9.102 9.259 -0.755 1.00 34.10 H new ATOM 1160 N LYS A 89 6.390 12.637 2.003 1.00 62.52 N ATOM 1161 CA LYS A 89 6.491 13.769 2.894 1.00 1.34 C ATOM 1162 C LYS A 89 7.513 13.440 3.965 1.00 64.34 C ATOM 1163 O LYS A 89 8.344 14.268 4.325 1.00 31.10 O ATOM 1164 CB LYS A 89 5.149 14.079 3.556 1.00 75.03 C ATOM 1165 CG LYS A 89 4.054 14.531 2.610 1.00 11.42 C ATOM 1166 CD LYS A 89 4.399 15.836 1.918 1.00 4.42 C ATOM 1167 CE LYS A 89 3.274 16.287 1.000 1.00 65.13 C ATOM 1168 NZ LYS A 89 3.589 17.562 0.316 1.00 63.41 N ATOM 0 H LYS A 89 5.479 12.178 1.984 1.00 62.52 H new ATOM 0 HA LYS A 89 6.792 14.645 2.320 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.807 13.188 4.083 1.00 75.03 H new ATOM 0 HB3 LYS A 89 5.302 14.855 4.306 1.00 75.03 H new ATOM 0 HG2 LYS A 89 3.882 13.759 1.861 1.00 11.42 H new ATOM 0 HG3 LYS A 89 3.123 14.650 3.165 1.00 11.42 H new ATOM 0 HD2 LYS A 89 4.593 16.606 2.665 1.00 4.42 H new ATOM 0 HD3 LYS A 89 5.315 15.713 1.341 1.00 4.42 H new ATOM 0 HE2 LYS A 89 3.083 15.514 0.255 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.359 16.404 1.580 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.795 17.831 -0.299 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.746 18.307 1.025 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 4.448 17.445 -0.259 1.00 63.41 H new ATOM 1182 N THR A 90 7.460 12.209 4.448 1.00 22.15 N ATOM 1183 CA THR A 90 8.385 11.762 5.469 1.00 50.13 C ATOM 1184 C THR A 90 9.711 11.195 4.896 1.00 51.40 C ATOM 1185 O THR A 90 10.757 11.270 5.544 1.00 63.14 O ATOM 1186 CB THR A 90 7.722 10.717 6.401 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.248 9.596 5.633 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.544 11.336 7.132 1.00 43.42 C ATOM 0 H THR A 90 6.786 11.505 4.148 1.00 22.15 H new ATOM 0 HA THR A 90 8.643 12.651 6.044 1.00 50.13 H new ATOM 0 HB THR A 90 8.468 10.383 7.122 1.00 74.30 H new ATOM 0 HG1 THR A 90 7.489 9.719 4.691 1.00 55.13 H new ATOM 0 HG21 THR A 90 6.088 10.591 7.783 1.00 43.42 H new ATOM 0 HG22 THR A 90 6.890 12.179 7.731 1.00 43.42 H new ATOM 0 HG23 THR A 90 5.808 11.684 6.407 1.00 43.42 H new ATOM 1196 N ARG A 91 9.667 10.647 3.685 1.00 21.43 N ATOM 1197 CA ARG A 91 10.787 9.872 3.150 1.00 21.21 C ATOM 1198 C ARG A 91 11.117 10.234 1.715 1.00 1.34 C ATOM 1199 O ARG A 91 10.273 10.716 0.974 1.00 45.31 O ATOM 1200 CB ARG A 91 10.462 8.385 3.208 1.00 21.34 C ATOM 1201 CG ARG A 91 10.222 7.847 4.601 1.00 65.04 C ATOM 1202 CD ARG A 91 11.497 7.876 5.411 1.00 61.20 C ATOM 1203 NE ARG A 91 11.289 7.438 6.780 1.00 50.23 N ATOM 1204 CZ ARG A 91 12.256 7.010 7.586 1.00 41.12 C ATOM 1205 NH1 ARG A 91 13.513 6.958 7.149 1.00 13.11 N ATOM 1206 NH2 ARG A 91 11.962 6.631 8.821 1.00 52.04 N ATOM 0 H ARG A 91 8.869 10.724 3.054 1.00 21.43 H new ATOM 0 HA ARG A 91 11.653 10.109 3.768 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.576 8.196 2.602 1.00 21.34 H new ATOM 0 HB3 ARG A 91 11.283 7.829 2.754 1.00 21.34 H new ATOM 0 HG2 ARG A 91 9.455 8.441 5.099 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.846 6.826 4.542 1.00 65.04 H new ATOM 0 HD2 ARG A 91 12.241 7.237 4.936 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.901 8.888 5.413 1.00 61.20 H new ATOM 0 HE ARG A 91 10.338 7.460 7.148 1.00 50.23 H new ATOM 0 HH11 ARG A 91 13.734 7.247 6.196 1.00 13.11 H new ATOM 0 HH12 ARG A 91 14.255 6.630 7.767 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.997 6.668 9.150 1.00 52.04 H new ATOM 0 HH22 ARG A 91 12.700 6.302 9.443 1.00 52.04 H new ATOM 1220 N GLN A 92 12.359 10.003 1.338 1.00 44.42 N ATOM 1221 CA GLN A 92 12.821 10.211 -0.028 1.00 55.54 C ATOM 1222 C GLN A 92 12.975 8.881 -0.761 1.00 43.51 C ATOM 1223 O GLN A 92 13.192 8.842 -1.976 1.00 32.21 O ATOM 1224 CB GLN A 92 14.176 10.925 -0.030 1.00 43.42 C ATOM 1225 CG GLN A 92 14.168 12.352 0.506 1.00 61.33 C ATOM 1226 CD GLN A 92 14.444 12.444 1.999 1.00 13.41 C ATOM 1227 OE1 GLN A 92 14.103 11.552 2.776 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.077 13.520 2.408 1.00 73.15 N ATOM 0 H GLN A 92 13.083 9.664 1.971 1.00 44.42 H new ATOM 0 HA GLN A 92 12.075 10.822 -0.537 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.877 10.337 0.562 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.557 10.941 -1.051 1.00 43.42 H new ATOM 0 HG2 GLN A 92 14.916 12.937 -0.030 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.199 12.805 0.296 1.00 61.33 H new ATOM 0 HE21 GLN A 92 15.345 14.240 1.737 1.00 73.15 H new ATOM 0 HE22 GLN A 92 15.300 13.635 3.397 1.00 73.15 H new ATOM 1237 N VAL A 93 12.853 7.798 -0.027 1.00 53.44 N ATOM 1238 CA VAL A 93 13.181 6.483 -0.544 1.00 23.32 C ATOM 1239 C VAL A 93 12.024 5.515 -0.409 1.00 3.11 C ATOM 1240 O VAL A 93 11.140 5.725 0.397 1.00 62.13 O ATOM 1241 CB VAL A 93 14.414 5.901 0.178 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.665 6.673 -0.203 1.00 35.13 C ATOM 1243 CG2 VAL A 93 14.213 5.954 1.686 1.00 11.44 C ATOM 0 H VAL A 93 12.526 7.800 0.939 1.00 53.44 H new ATOM 0 HA VAL A 93 13.402 6.610 -1.604 1.00 23.32 H new ATOM 0 HB VAL A 93 14.535 4.862 -0.129 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.526 6.250 0.315 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.820 6.606 -1.280 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.548 7.719 0.082 1.00 35.13 H new ATOM 0 HG21 VAL A 93 15.090 5.541 2.185 1.00 11.44 H new ATOM 0 HG22 VAL A 93 14.072 6.989 1.998 1.00 11.44 H new ATOM 0 HG23 VAL A 93 13.333 5.371 1.956 1.00 11.44 H new ATOM 1253 N CYS A 94 12.049 4.456 -1.221 1.00 70.41 N ATOM 1254 CA CYS A 94 11.044 3.411 -1.224 1.00 31.45 C ATOM 1255 C CYS A 94 10.906 2.781 0.155 1.00 41.25 C ATOM 1256 O CYS A 94 11.896 2.496 0.803 1.00 50.20 O ATOM 1257 CB CYS A 94 11.457 2.312 -2.204 1.00 54.44 C ATOM 1258 SG CYS A 94 11.935 2.894 -3.854 1.00 71.52 S ATOM 0 H CYS A 94 12.789 4.305 -1.907 1.00 70.41 H new ATOM 0 HA CYS A 94 10.094 3.859 -1.515 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.292 1.759 -1.775 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.630 1.610 -2.309 1.00 54.44 H new ATOM 1263 N PRO A 95 9.687 2.540 0.609 1.00 34.00 N ATOM 1264 CA PRO A 95 9.462 1.871 1.887 1.00 50.51 C ATOM 1265 C PRO A 95 9.915 0.422 1.826 1.00 1.03 C ATOM 1266 O PRO A 95 10.373 -0.150 2.810 1.00 22.23 O ATOM 1267 CB PRO A 95 7.943 1.956 2.067 1.00 30.25 C ATOM 1268 CG PRO A 95 7.401 2.114 0.688 1.00 70.43 C ATOM 1269 CD PRO A 95 8.435 2.883 -0.079 1.00 44.42 C ATOM 0 HA PRO A 95 10.017 2.324 2.708 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.551 1.058 2.545 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.667 2.800 2.699 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.217 1.143 0.228 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.450 2.646 0.702 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.459 2.590 -1.128 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.241 3.955 -0.052 1.00 44.42 H new ATOM 1277 N LEU A 96 9.777 -0.146 0.651 1.00 12.12 N ATOM 1278 CA LEU A 96 10.072 -1.540 0.425 1.00 74.25 C ATOM 1279 C LEU A 96 11.566 -1.764 0.328 1.00 70.10 C ATOM 1280 O LEU A 96 12.104 -2.731 0.868 1.00 55.44 O ATOM 1281 CB LEU A 96 9.380 -2.029 -0.852 1.00 3.23 C ATOM 1282 CG LEU A 96 7.875 -1.778 -0.939 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.310 -2.305 -2.249 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.138 -2.369 0.251 1.00 13.45 C ATOM 0 H LEU A 96 9.455 0.350 -0.180 1.00 12.12 H new ATOM 0 HA LEU A 96 9.693 -2.111 1.273 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.858 -1.550 -1.706 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.555 -3.100 -0.949 1.00 3.23 H new ATOM 0 HG LEU A 96 7.721 -0.699 -0.914 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.238 -2.114 -2.286 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.797 -1.802 -3.084 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.490 -3.378 -2.317 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.071 -2.170 0.153 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.305 -3.446 0.284 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.509 -1.916 1.170 1.00 13.45 H new ATOM 1296 N ASP A 97 12.235 -0.851 -0.368 1.00 62.04 N ATOM 1297 CA ASP A 97 13.629 -1.063 -0.742 1.00 74.45 C ATOM 1298 C ASP A 97 14.590 -0.023 -0.230 1.00 33.25 C ATOM 1299 O ASP A 97 15.797 -0.220 -0.309 1.00 42.30 O ATOM 1300 CB ASP A 97 13.777 -1.174 -2.247 1.00 45.14 C ATOM 1301 CG ASP A 97 13.335 -2.509 -2.777 1.00 72.25 C ATOM 1302 OD1 ASP A 97 12.140 -2.679 -3.041 1.00 70.22 O ATOM 1303 OD2 ASP A 97 14.188 -3.409 -2.914 1.00 21.14 O ATOM 0 H ASP A 97 11.839 0.035 -0.682 1.00 62.04 H new ATOM 0 HA ASP A 97 13.899 -2.000 -0.255 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.193 -0.387 -2.724 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.819 -1.007 -2.519 1.00 45.14 H new ATOM 1308 N ASN A 98 14.074 1.083 0.267 1.00 35.04 N ATOM 1309 CA ASN A 98 14.928 2.211 0.711 1.00 30.41 C ATOM 1310 C ASN A 98 15.822 2.724 -0.428 1.00 11.25 C ATOM 1311 O ASN A 98 16.958 3.148 -0.212 1.00 72.21 O ATOM 1312 CB ASN A 98 15.772 1.847 1.949 1.00 11.31 C ATOM 1313 CG ASN A 98 14.949 1.724 3.223 1.00 50.22 C ATOM 1314 OD1 ASN A 98 14.654 2.722 3.888 1.00 4.53 O ATOM 1315 ND2 ASN A 98 14.586 0.511 3.584 1.00 24.22 N ATOM 0 H ASN A 98 13.073 1.243 0.381 1.00 35.04 H new ATOM 0 HA ASN A 98 14.255 3.018 1.001 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.287 0.904 1.765 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.540 2.607 2.093 1.00 11.31 H new ATOM 0 HD21 ASN A 98 14.044 0.374 4.437 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.847 -0.291 3.011 1.00 24.22 H new ATOM 1322 N ARG A 99 15.286 2.681 -1.637 1.00 42.13 N ATOM 1323 CA ARG A 99 15.945 3.203 -2.837 1.00 44.02 C ATOM 1324 C ARG A 99 15.288 4.529 -3.133 1.00 52.14 C ATOM 1325 O ARG A 99 14.178 4.735 -2.701 1.00 11.41 O ATOM 1326 CB ARG A 99 15.685 2.270 -4.023 1.00 74.13 C ATOM 1327 CG ARG A 99 16.257 0.877 -3.875 1.00 21.34 C ATOM 1328 CD ARG A 99 15.888 0.009 -5.074 1.00 61.45 C ATOM 1329 NE ARG A 99 16.343 -1.382 -4.929 1.00 34.35 N ATOM 1330 CZ ARG A 99 15.975 -2.398 -5.737 1.00 2.50 C ATOM 1331 NH1 ARG A 99 15.211 -2.174 -6.799 1.00 44.24 N ATOM 1332 NH2 ARG A 99 16.388 -3.629 -5.484 1.00 34.52 N ATOM 0 H ARG A 99 14.367 2.278 -1.822 1.00 42.13 H new ATOM 0 HA ARG A 99 17.020 3.292 -2.682 1.00 44.02 H new ATOM 0 HB2 ARG A 99 14.609 2.191 -4.175 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.101 2.724 -4.922 1.00 74.13 H new ATOM 0 HG2 ARG A 99 17.341 0.933 -3.781 1.00 21.34 H new ATOM 0 HG3 ARG A 99 15.881 0.420 -2.960 1.00 21.34 H new ATOM 0 HD2 ARG A 99 14.806 0.021 -5.207 1.00 61.45 H new ATOM 0 HD3 ARG A 99 16.325 0.438 -5.976 1.00 61.45 H new ATOM 0 HE ARG A 99 16.982 -1.594 -4.163 1.00 34.35 H new ATOM 0 HH11 ARG A 99 14.897 -1.227 -7.011 1.00 44.24 H new ATOM 0 HH12 ARG A 99 14.938 -2.949 -7.404 1.00 44.24 H new ATOM 0 HH21 ARG A 99 16.985 -3.811 -4.677 1.00 34.52 H new ATOM 0 HH22 ARG A 99 16.109 -4.396 -6.095 1.00 34.52 H new ATOM 1346 N GLU A 100 15.940 5.418 -3.846 1.00 51.15 N ATOM 1347 CA GLU A 100 15.329 6.711 -4.132 1.00 32.21 C ATOM 1348 C GLU A 100 14.039 6.524 -4.923 1.00 24.33 C ATOM 1349 O GLU A 100 14.041 5.920 -6.006 1.00 52.10 O ATOM 1350 CB GLU A 100 16.285 7.616 -4.913 1.00 23.43 C ATOM 1351 CG GLU A 100 15.698 8.988 -5.232 1.00 70.34 C ATOM 1352 CD GLU A 100 16.643 9.871 -6.007 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.766 9.691 -7.226 1.00 53.42 O ATOM 1354 OE2 GLU A 100 17.257 10.771 -5.397 1.00 73.04 O ATOM 0 H GLU A 100 16.873 5.282 -4.235 1.00 51.15 H new ATOM 0 HA GLU A 100 15.103 7.189 -3.179 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.201 7.746 -4.337 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.561 7.122 -5.845 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.779 8.859 -5.804 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.427 9.486 -4.301 1.00 70.34 H new ATOM 1361 N TRP A 101 12.941 7.032 -4.389 1.00 21.35 N ATOM 1362 CA TRP A 101 11.697 6.960 -5.087 1.00 64.20 C ATOM 1363 C TRP A 101 11.622 8.093 -6.093 1.00 25.11 C ATOM 1364 O TRP A 101 11.816 9.259 -5.739 1.00 43.01 O ATOM 1365 CB TRP A 101 10.492 7.037 -4.113 1.00 42.20 C ATOM 1366 CG TRP A 101 9.197 7.299 -4.827 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.690 8.515 -5.173 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.262 6.337 -5.296 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.506 8.366 -5.838 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.216 7.040 -5.924 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.208 4.955 -5.246 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.130 6.404 -6.501 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.127 4.317 -5.820 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.101 5.043 -6.441 1.00 2.41 C ATOM 0 H TRP A 101 12.899 7.493 -3.480 1.00 21.35 H new ATOM 0 HA TRP A 101 11.646 6.000 -5.601 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.416 6.102 -3.559 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.668 7.827 -3.383 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.158 9.463 -4.953 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.934 9.124 -6.209 1.00 62.51 H new ATOM 0 HE3 TRP A 101 8.994 4.389 -4.769 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.339 6.963 -6.979 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.071 3.239 -5.790 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.270 4.512 -6.881 1.00 2.41 H new ATOM 1385 N GLU A 102 11.368 7.757 -7.334 1.00 1.21 N ATOM 1386 CA GLU A 102 11.050 8.747 -8.329 1.00 54.12 C ATOM 1387 C GLU A 102 9.701 8.449 -8.932 1.00 24.24 C ATOM 1388 O GLU A 102 9.367 7.283 -9.182 1.00 1.34 O ATOM 1389 CB GLU A 102 12.121 8.867 -9.415 1.00 21.41 C ATOM 1390 CG GLU A 102 13.441 9.424 -8.925 1.00 2.43 C ATOM 1391 CD GLU A 102 14.409 9.669 -10.053 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.355 10.760 -10.659 1.00 23.34 O ATOM 1393 OE2 GLU A 102 15.221 8.783 -10.362 1.00 14.55 O ATOM 0 H GLU A 102 11.376 6.797 -7.679 1.00 1.21 H new ATOM 0 HA GLU A 102 11.019 9.714 -7.828 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.294 7.883 -9.850 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.743 9.506 -10.213 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.264 10.358 -8.391 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.885 8.729 -8.212 1.00 2.43 H new ATOM 1400 N PHE A 103 8.930 9.489 -9.158 1.00 51.42 N ATOM 1401 CA PHE A 103 7.601 9.339 -9.686 1.00 64.52 C ATOM 1402 C PHE A 103 7.645 8.978 -11.144 1.00 34.51 C ATOM 1403 O PHE A 103 8.338 9.619 -11.939 1.00 4.30 O ATOM 1404 CB PHE A 103 6.803 10.641 -9.560 1.00 2.43 C ATOM 1405 CG PHE A 103 6.360 11.012 -8.185 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.181 10.510 -7.672 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.105 11.881 -7.419 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.751 10.867 -6.411 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.684 12.247 -6.156 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.502 11.739 -5.654 1.00 75.34 C ATOM 0 H PHE A 103 9.208 10.454 -8.981 1.00 51.42 H new ATOM 0 HA PHE A 103 7.122 8.548 -9.109 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.411 11.455 -9.955 1.00 2.43 H new ATOM 0 HB3 PHE A 103 5.921 10.565 -10.195 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.588 9.830 -8.265 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.029 12.281 -7.811 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.829 10.464 -6.019 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.277 12.928 -5.563 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.167 12.025 -4.668 1.00 75.34 H new ATOM 1420 N GLN A 104 6.916 7.966 -11.489 1.00 33.25 N ATOM 1421 CA GLN A 104 6.623 7.667 -12.852 1.00 40.22 C ATOM 1422 C GLN A 104 5.181 8.082 -13.058 1.00 43.44 C ATOM 1423 O GLN A 104 4.264 7.434 -12.542 1.00 22.10 O ATOM 1424 CB GLN A 104 6.790 6.169 -13.115 1.00 72.32 C ATOM 1425 CG GLN A 104 6.566 5.764 -14.559 1.00 33.24 C ATOM 1426 CD GLN A 104 6.734 4.280 -14.775 1.00 32.32 C ATOM 1427 OE1 GLN A 104 5.790 3.512 -14.639 1.00 61.13 O ATOM 1428 NE2 GLN A 104 7.929 3.874 -15.124 1.00 13.42 N ATOM 0 H GLN A 104 6.502 7.315 -10.822 1.00 33.25 H new ATOM 0 HA GLN A 104 7.294 8.189 -13.534 1.00 40.22 H new ATOM 0 HB2 GLN A 104 7.794 5.869 -12.816 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.092 5.620 -12.483 1.00 72.32 H new ATOM 0 HG2 GLN A 104 5.563 6.061 -14.865 1.00 33.24 H new ATOM 0 HG3 GLN A 104 7.267 6.303 -15.197 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.687 4.549 -15.226 1.00 13.42 H new ATOM 0 HE22 GLN A 104 8.102 2.883 -15.294 1.00 13.42 H new ATOM 1437 N LYS A 105 4.983 9.179 -13.762 1.00 72.13 N ATOM 1438 CA LYS A 105 3.668 9.778 -13.869 1.00 1.34 C ATOM 1439 C LYS A 105 2.632 8.833 -14.454 1.00 65.24 C ATOM 1440 O LYS A 105 2.892 8.119 -15.430 1.00 24.45 O ATOM 1441 CB LYS A 105 3.706 11.131 -14.580 1.00 61.55 C ATOM 1442 CG LYS A 105 4.235 11.107 -15.994 1.00 51.13 C ATOM 1443 CD LYS A 105 4.324 12.516 -16.534 1.00 34.31 C ATOM 1444 CE LYS A 105 4.889 12.550 -17.934 1.00 21.23 C ATOM 1445 NZ LYS A 105 3.982 11.923 -18.920 1.00 42.21 N ATOM 0 H LYS A 105 5.717 9.674 -14.269 1.00 72.13 H new ATOM 0 HA LYS A 105 3.339 9.976 -12.849 1.00 1.34 H new ATOM 0 HB2 LYS A 105 2.697 11.542 -14.595 1.00 61.55 H new ATOM 0 HB3 LYS A 105 4.320 11.814 -13.992 1.00 61.55 H new ATOM 0 HG2 LYS A 105 5.218 10.637 -16.016 1.00 51.13 H new ATOM 0 HG3 LYS A 105 3.581 10.507 -16.626 1.00 51.13 H new ATOM 0 HD2 LYS A 105 3.332 12.968 -16.532 1.00 34.31 H new ATOM 0 HD3 LYS A 105 4.950 13.118 -15.875 1.00 34.31 H new ATOM 0 HE2 LYS A 105 5.077 13.584 -18.223 1.00 21.23 H new ATOM 0 HE3 LYS A 105 5.850 12.035 -17.948 1.00 21.23 H new ATOM 0 HZ1 LYS A 105 4.354 12.074 -19.879 1.00 42.21 H new ATOM 0 HZ2 LYS A 105 3.916 10.902 -18.731 1.00 42.21 H new ATOM 0 HZ3 LYS A 105 3.037 12.351 -18.844 1.00 42.21 H new ATOM 1459 N TYR A 106 1.474 8.820 -13.814 1.00 0.33 N ATOM 1460 CA TYR A 106 0.396 7.917 -14.147 1.00 63.21 C ATOM 1461 C TYR A 106 -0.131 8.143 -15.557 1.00 11.43 C ATOM 1462 O TYR A 106 -0.475 9.268 -15.942 1.00 50.31 O ATOM 1463 CB TYR A 106 -0.711 7.995 -13.080 1.00 62.54 C ATOM 1464 CG TYR A 106 -1.144 9.410 -12.699 1.00 42.24 C ATOM 1465 CD1 TYR A 106 -2.143 10.077 -13.401 1.00 14.04 C ATOM 1466 CD2 TYR A 106 -0.552 10.066 -11.623 1.00 20.21 C ATOM 1467 CE1 TYR A 106 -2.533 11.357 -13.045 1.00 0.31 C ATOM 1468 CE2 TYR A 106 -0.938 11.343 -11.263 1.00 44.01 C ATOM 1469 CZ TYR A 106 -1.927 11.984 -11.975 1.00 42.44 C ATOM 1470 OH TYR A 106 -2.313 13.262 -11.617 1.00 32.44 O ATOM 0 H TYR A 106 1.258 9.447 -13.039 1.00 0.33 H new ATOM 0 HA TYR A 106 0.790 6.901 -14.144 1.00 63.21 H new ATOM 0 HB2 TYR A 106 -1.583 7.450 -13.442 1.00 62.54 H new ATOM 0 HB3 TYR A 106 -0.366 7.483 -12.182 1.00 62.54 H new ATOM 0 HD1 TYR A 106 -2.622 9.589 -14.237 1.00 14.04 H new ATOM 0 HD2 TYR A 106 0.223 9.568 -11.060 1.00 20.21 H new ATOM 0 HE1 TYR A 106 -3.308 11.863 -13.602 1.00 0.31 H new ATOM 0 HE2 TYR A 106 -0.466 11.836 -10.426 1.00 44.01 H new ATOM 0 HH TYR A 106 -1.789 13.557 -10.843 1.00 32.44 H new ATOM 1480 N GLY A 107 -0.197 7.066 -16.317 1.00 73.13 N ATOM 1481 CA GLY A 107 -0.552 7.153 -17.709 1.00 74.52 C ATOM 1482 C GLY A 107 0.683 7.162 -18.581 1.00 50.34 C ATOM 1483 O GLY A 107 1.805 7.291 -18.074 1.00 42.21 O ATOM 0 H GLY A 107 -0.007 6.120 -15.986 1.00 73.13 H new ATOM 0 HA2 GLY A 107 -1.187 6.310 -17.980 1.00 74.52 H new ATOM 0 HA3 GLY A 107 -1.133 8.059 -17.884 1.00 74.52 H new ATOM 1487 N HIS A 108 0.503 7.029 -19.873 1.00 51.33 N ATOM 1488 CA HIS A 108 1.631 7.019 -20.786 1.00 4.15 C ATOM 1489 C HIS A 108 1.805 8.371 -21.444 1.00 2.41 C ATOM 1490 O HIS A 108 0.888 8.824 -22.151 1.00 11.22 O ATOM 1491 CB HIS A 108 1.554 5.869 -21.814 1.00 2.24 C ATOM 1492 CG HIS A 108 0.181 5.598 -22.316 1.00 24.33 C ATOM 1493 ND1 HIS A 108 -0.527 6.488 -23.073 1.00 22.32 N ATOM 1494 CD2 HIS A 108 -0.643 4.550 -22.105 1.00 64.33 C ATOM 1495 CE1 HIS A 108 -1.721 6.012 -23.298 1.00 3.42 C ATOM 1496 NE2 HIS A 108 -1.825 4.835 -22.728 1.00 45.14 N ATOM 1497 OXT HIS A 108 2.867 8.989 -21.241 1.00 2.41 O ATOM 0 H HIS A 108 -0.408 6.926 -20.319 1.00 51.33 H new ATOM 0 HA HIS A 108 2.525 6.824 -20.194 1.00 4.15 H new ATOM 0 HB2 HIS A 108 2.199 6.108 -22.660 1.00 2.24 H new ATOM 0 HB3 HIS A 108 1.949 4.961 -21.358 1.00 2.24 H new ATOM 0 HD1 HIS A 108 -0.177 7.385 -23.410 1.00 22.32 H new ATOM 0 HD2 HIS A 108 -0.411 3.654 -21.548 1.00 64.33 H new ATOM 0 HE1 HIS A 108 -2.498 6.507 -23.862 1.00 3.42 H new TER 1505 HIS A 108 HETATM 1506 ZN ZN A 109 -2.573 3.083 -0.618 1.00 34.14 ZN HETATM 1507 ZN ZN A 110 -6.721 7.160 -1.024 1.00 74.21 ZN HETATM 1508 ZN ZN A 111 11.215 2.032 -5.668 1.00 43.31 ZN